#
#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 calc_anfreq
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           1.54973370342441      1.56566080160321     -1.35427777794304
  O           2.75148157677355      1.02196763844704     -1.06653484876968
  C           0.93894815049135      2.30536014065530     -0.42381989697354
  C           0.76302143476673      0.81158709410683     -2.30533921173969
  H          -0.01366688818634      2.72204277353407     -0.76500991889071
  C           1.78002903156165      3.19701474683022      0.44670366827071
  H           1.35404222913605      0.65649628358207     -3.22006763503704
  H           0.49615594434648     -0.17551083967752     -1.88421307333026
  H          -0.15807670984298      1.35823233962451     -2.55541720026976
  H           2.26389606366436      3.95968144880411     -0.18654599368291
  H           1.15292494900531      3.70262719704161      1.19367735566234
  H           2.57405957375887      2.63396586042043      0.95502792504945
  C           1.09885707638302      0.45443285759141      1.50233779812586
  C           0.12421829944482      1.01019070338376      0.88289216686814
  O           2.10914192882153      0.06602835188874      2.01708059481035
  Li          3.09606979305417     -0.28811883738908      0.18295392766196
  O           2.38985844121837     -2.03984690985910     -0.24483921252110
  O           5.01278827531755     -0.33656781968224      0.52403970707839
  C           1.94896768340808     -3.03520633398143      0.65875435463761
  H           0.94085607692819     -3.39475444480585      0.38416476992497
  H           2.64384390859538     -3.89462043286256      0.66618092795412
  H           1.91635689048310     -2.58896277589671      1.66150604814792
  C           2.43717612295507     -2.47284099481693     -1.59182760355840
  H           1.43228207201404     -2.76763010339180     -1.94414797269689
  H           2.80133901322908     -1.63329832377633     -2.19943482105095
  H           3.12035196462677     -3.33421884922557     -1.70439634321598
  C           5.75907274862564     -0.87467680555100     -0.55355772906577
  H           6.81369374881826     -1.02476328143682     -0.26121337094438
  H           5.31957535828736     -1.84803519155163     -0.81311696184952
  H           5.72023236480882     -0.20931653995511     -1.43475025950805
  C           5.50993647823628      0.91162095200880      0.97791318430686
  H           5.47437147728679      1.66705638334902      0.17348655478992
  H           4.87579799077403      1.23949123496750      1.81343455499380
  H           6.55010587894743      0.80821452778134      1.33532756083749
  C          -1.24139730432670      0.59948737534624      0.62551175577116
  C          -2.22673553928859      1.54636972761910      0.27992312697455
  C          -1.61121552222362     -0.76345038678098      0.69460400576027
  C          -3.52477893560885      1.13992338588913      0.02419727282054
  H          -1.99936054861759      2.61189902008712      0.21843127499984
  C          -2.90882054957162     -1.14821612409427      0.42361795820866
  H          -0.88090659219230     -1.53187368518982      0.95665939324143
  C          -3.89631936860443     -0.20968247874697      0.08286906184236
  N          -5.25864244688467     -0.62625565148540     -0.20360685283992
  O          -5.41599201162265     -1.63040394595936     -0.87275044839931
  O          -6.16596488571924      0.05178169518276      0.24067954651104
  F          -3.23657927977836     -2.43586863398677      0.51635357242040
  F          -4.43127499282756      2.05349122589093     -0.31621100739023
*

