#
#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           1.03747999032415      1.70492533055982     -1.51594954909097
  O           2.01568156180553      1.35587996706375     -0.59473520144880
  C          -0.16277085727283      2.03436186086534     -0.76919578058072
  C           0.82760875533581      0.60635991102187     -2.44073394877580
  H          -0.99434205564481      2.10330498262853     -1.48852380812251
  C          -0.01295789608933      3.37603170260274     -0.05594036781269
  H           1.76401710750508      0.42086194536648     -2.99041538488917
  H           0.53636752915554     -0.33495996253080     -1.92832045344450
  H           0.04369503109994      0.86935326683597     -3.17026303959380
  H           0.18469313910242      4.17633373748389     -0.78765011599229
  H          -0.92761977847103      3.62830292668251      0.50379715811039
  H           0.82960881742390      3.33032055642600      0.65009167192238
  C           0.41022890662545      0.39133580242128      1.00001810217639
  C          -0.52940300753918      0.91175957651670      0.22658510633832
  O           1.25067574439462     -0.07415343548658      1.69180939162446
  Li          2.68207391091374     -0.18851890901703      0.03650416156478
  O           2.42337439851492     -2.01594813483698     -0.54774799627762
  O           4.52617607827464     -0.08991872021814      0.53537825000086
  C           1.30821695801535     -2.83933101273965     -0.25767234115592
  H           0.50740229000898     -2.70087185330822     -1.00651319620128
  H           1.60547473116208     -3.90302215488390     -0.24232279226626
  H           0.93470808400244     -2.55893243028603      0.73576662518720
  C           3.07426044783551     -2.35007019259089     -1.76042546161393
  H           2.37258567252171     -2.30549655398822     -2.61213937368893
  H           3.88326126197357     -1.62316398123915     -1.92217855856854
  H           3.50746887595011     -3.36473740223357     -1.70343286972596
  C           5.38959324085095     -1.15788258192791      0.87082193274642
  H           5.85693156235583     -0.99041481580676      1.85800636025821
  H           4.78824917087634     -2.07670990753758      0.90690106068927
  H           6.18535100437742     -1.27351462234050      0.11240542528105
  C           5.16353400305469      1.17414439914448      0.46012744351459
  H           5.97298662649917      1.15851748055945     -0.29221451802036
  H           4.39664606202640      1.90163480705990      0.15888633371432
  H           5.58802039784913      1.45664041095120      1.44031052492994
  C          -1.92874122959221      0.42488833932327      0.37289476978654
  C          -3.02251292145976      1.22895711112563      0.02865664757160
  C          -2.20750844791102     -0.86788739911209      0.86443053377593
  C          -4.34190421731657      0.77870894946016      0.16425759420186
  H          -2.86115651216631      2.24230060421064     -0.34747813843214
  C          -3.50995986016400     -1.32352987326635      1.01469043619427
  H          -1.38267123721814     -1.53951344709269      1.12348594497174
  C          -4.59328554359021     -0.50247493201542      0.66307969027006
  H          -3.70934425483602     -2.32855204412589      1.39622660862904
  H          -5.15803911951413      1.44532421749257     -0.11890590313373
  O          -5.83520571771911     -1.03076951390216      0.83474002168288
  C          -6.95783381303258     -0.23549970768297      0.49814573626416
  H          -6.95415524275036      0.03465052709430     -0.57188473928068
  H          -7.84673736133191     -0.84433473011100      0.71106964425055
  H          -6.99692486621595      0.68451207538397      1.10659288245941
*

