#
#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           1.49110092670585      1.76985932130204     -1.47616860627347
  O           2.41861051651844      1.30325749711816     -0.55396513719358
  C           0.29244940263325      2.13560585717104     -0.74265009575191
  C           1.23699255223209      0.74270666100154     -2.46926953106626
  H          -0.50907721398298      2.30652036505103     -1.47906243785570
  C           0.51140768607627      3.41823219788638      0.05600446307599
  H           2.17483116508761      0.52705432611097     -3.00544390488943
  H           0.87054441494534     -0.20501937287846     -2.02093189777980
  H           0.49270115651421      1.09852853016358     -3.20104197236750
  H           0.78753364737361      4.24463960922528     -0.61918544525331
  H          -0.40128789430122      3.70108863332418      0.60417367727975
  H           1.32554448895387      3.27146084241588      0.78143246149839
  C           0.68625619661468      0.35298707162854      0.93725310687194
  C          -0.18552429274379      0.98470373810321      0.16989681369850
  O           1.46782256826708     -0.21335777862212      1.62520131622332
  Li          2.94864214300162     -0.31473471284916      0.02697983371277
  O           2.61263853501990     -2.08549034060498     -0.68626469321095
  O           4.77852660341441     -0.35187235664356      0.58485039488745
  C           1.43067828177503     -2.84463486313590     -0.50735939360406
  H           0.67937715562293     -2.59606980190777     -1.27870275262214
  H           1.65275085225295     -3.92552123161154     -0.55732574824886
  H           1.02859082077915     -2.60826054627412      0.48638740413300
  C           3.29802062831474     -2.37962574503071     -1.89012833049597
  H           2.64099859167802     -2.23506425390038     -2.76601550377872
  H           4.15553726362900     -1.69575952703247     -1.96710489562580
  H           3.66626841392018     -3.42119261298372     -1.88457893307092
  C           5.56925225312135     -1.48240614533847      0.89226078453226
  H           6.00062919190293     -1.39711931021810      1.90602909301173
  H           4.92000288764937     -2.36777924017887      0.84944663336434
  H           6.39070727352455     -1.59836632968592      0.16177526813356
  C           5.48251477262854      0.87828048102949      0.61188050405655
  H           6.32423951084809      0.86176565085955     -0.10417712263050
  H           4.76787293738772      1.66104617383376      0.32071477322910
  H           5.87507687049190      1.08149404337554      1.62453016037915
  C          -1.62091415364172      0.58923045083256      0.23294489885836
  C          -2.64742359222247      1.49922107940682     -0.06329992627464
  C          -2.01662392648604     -0.70869319418783      0.59902572182474
  C          -3.99317430935615      1.13999522749255     -0.00072625858899
  H          -2.40171832203192      2.52822788624894     -0.33981365595546
  C          -3.35557798720684     -1.08159553939111      0.67745152896955
  H          -1.25419697386229     -1.46240313615610      0.82391384578387
  C          -4.38920826531469     -0.16655098615526      0.36624872493612
  H          -3.59222960284371     -2.10493695833633      0.97157052311349
  H          -4.74100673325497      1.89731127455261     -0.23925640313425
  N          -5.72175399921300     -0.53451449655521      0.41549131167618
  C          -6.74516845357740      0.47920059491219      0.26515970178926
  C          -6.08571474552734     -1.81676588686872      0.98198309188563
  H          -7.73349153010431      0.00264813824876      0.30786158486352
  H          -6.70136952555511      1.25251813811792      1.05702480225194
  H          -6.66651900277534      0.99081000085181     -0.70890947507144
  H          -7.17600917799776     -1.93640913930128      0.93146131347439
  H          -5.63523565221405     -2.65129555470300      0.41831198137576
  H          -5.77774049467161     -1.91950266971321      2.04096397185303
*

