#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.05814158029626      2.07616322672619     -0.82124523036093
  O           1.46805588483655      1.13872901416801      0.18060445333540
  C          -0.40475575807304      2.21924475172526     -0.59478982391657
  C           1.37659275706787      1.47466961312441     -2.11046267335228
  H          -0.87107220104597      2.37364553676685     -1.58189751135426
  C          -0.68813804127925      3.43021327285715      0.29261009436566
  H           2.46022931135115      1.29781752216628     -2.16637338301447
  H           0.84081028287446      0.52234359849921     -2.28440693096722
  H           1.10126620019587      2.19359686827039     -2.89597879989915
  H          -0.35722561454816      4.36282898048757     -0.19296490160391
  H          -1.76620170604516      3.50975643699578      0.50368664881277
  H          -0.16019793259758      3.32846442719012      1.25457024798842
  C           0.36583343899971      0.32281182037080      0.52533468568370
  C          -0.79115894539995      0.89169199579209      0.02900335430874
  O           0.69144035814798     -0.70461789964200      1.16500188706991
  Li          2.52307992553943     -0.61947312743756      0.48546608136730
  O           2.67867865722488     -1.63603498927431     -1.11376625944877
  O           4.20872510219776     -0.35929628877457      1.30405633557670
  C           1.61305849184544     -2.43143622709609     -1.60897198820120
  H           1.24069354948183     -2.03089334453497     -2.56842306098668
  H           1.94447822771705     -3.47434880631411     -1.75888620229980
  H           0.80553820157529     -2.40643824637698     -0.86499859308650
  C           3.77636802688557     -1.53426246315851     -2.00311468996132
  H           3.45256785266671     -1.13272357533139     -2.97954257016047
  H           4.51231951654343     -0.84982103261879     -1.55867313088359
  H           4.24641904437827     -2.52154296178687     -2.15920188422506
  C           5.22065596730813     -1.35096889025427      1.36102039446618
  H           5.41113236918340     -1.65335509374430      2.40578102852196
  H           4.87187400776421     -2.22388495260699      0.79158509913248
  H           6.15915377162621     -0.97663372786967      0.91533799012240
  C           4.52904812215260      0.82864262455223      2.01202513857326
  H           5.44220339100623      1.29173561960532      1.59837267684330
  H           3.68587060578725      1.52356414891360      1.89710074895550
  H           4.68349525788304      0.61327327962199      3.08389171055181
  C          -2.12217129931015      0.35070489631003      0.12311469852194
  C          -3.22762847704177      1.02956354048484     -0.45314488304245
  C          -2.38868549357334     -0.88124667182355      0.78046104956276
  C          -4.51370127665445      0.51475281513568     -0.38207840865123
  H          -3.07020948778408      1.98028612556303     -0.96800664256684
  C          -3.67246775151034     -1.39738649767434      0.85191204320058
  H          -1.55923479342823     -1.42485424456769      1.23614472614353
  C          -4.75417734040768     -0.70685030072397      0.27181409045146
  H          -3.85035819475046     -2.34740929172189      1.36345065696696
  H          -5.34609301664003      1.05951266270311     -0.83589813892195
  C          -6.08623475263524     -1.24207731532187      0.34842405326072
  N          -7.16112124981171     -1.67418035937527      0.40998890312119
*

