#
#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           1.81135283020654      2.14921128341984     -0.83104282648660
  O           2.22080351909028      1.15147202642366      0.11466769003776
  C           0.37273334337786      2.36394133042137     -0.52013711889015
  C           2.02949101957001      1.57871506817264     -2.15518708657708
  H          -0.13677311105094      2.57946385388673     -1.47344780838290
  C           0.20500444823297      3.55119383988279      0.42594697366822
  H           3.09743682800748      1.34726439146346     -2.27454583398257
  H           1.43381450193580      0.66322708549979     -2.33189620621241
  H           1.75345521800380      2.34018628232976     -2.89905970579056
  H           0.56687282049088      4.48117750425076     -0.04164236876810
  H          -0.85530792388772      3.68348992538068      0.69300145990258
  H           0.77191300238569      3.38063551243827      1.35529138731716
  C           1.10541222494085      0.38731374135508      0.49085458742286
  C          -0.05108513069361      1.03630104104791      0.07625028184088
  O           1.39393139791095     -0.67553173052382      1.07808699815188
  Li          3.20935055277866     -0.68289389007887      0.33157596365849
  O           3.23756644026759     -1.62391224327989     -1.31448508282688
  O           4.92756278635485     -0.50749946501179      1.09374481553532
  C           2.11989163559754     -2.35563531423782     -1.79395088913420
  H           1.72901760201795     -1.90524161804667     -2.72335862549925
  H           2.39956880872286     -3.40545555979764     -1.99213514927842
  H           1.34290345964937     -2.32380488040393     -1.01843878376218
  C           4.30202494241720     -1.53233478178524     -2.24533546580401
  H           3.95562017230445     -1.07848284201927     -3.19049189259089
  H           5.08433132936783     -0.89763645345481     -1.80631672737718
  H           4.72171077548466     -2.53143007742045     -2.45859145294562
  C           5.91903475223629     -1.52120996977101      1.05370913818968
  H           6.15821039377153     -1.87164415058807      2.07301406605073
  H           5.52093357783076     -2.36182021625250      0.46816277520053
  H           6.84012933149470     -1.14659015795312      0.57350898491634
  C           5.31134013346709      0.64166278190673      1.83429562191947
  H           6.21453999645634      1.10107063360653      1.39563921875710
  H           4.48119662319623      1.35995879190340      1.78979676892460
  H           5.51173550038597      0.37669242114980      2.88716091154643
  C          -1.38344200463130      0.55005404399115      0.22108474418638
  C          -2.48788630281753      1.29774341378180     -0.27132026449653
  C          -1.66138813425054     -0.69787503989824      0.84665217534959
  C          -3.77390622754907      0.82241363205022     -0.13932311147777
  H          -2.35087053506506      2.25597628314354     -0.77475352885685
  C          -2.95395049988835     -1.15631983454502      0.94717061021646
  H          -0.85638284799560     -1.30465168969452      1.26164113404378
  C          -4.05696833025551     -0.41853572939437      0.46621056854986
  N          -5.40612682814998     -0.91025837325230      0.58664832158818
  O          -5.59116675575746     -2.11428837071678      0.50601969679925
  O          -6.30284811757784     -0.10076538771225      0.76283203224101
  F          -3.16695694913497     -2.31967209249488      1.56490279279550
  F          -4.77163057924958      1.54672385082739     -0.64740354966988
*

