#
#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           0.97740398757470      1.81859474752455     -1.27403692481088
  O           1.82262304309868      1.31900875610370     -0.29574550527540
  C          -0.29800395446510      2.05292365487924     -0.62739796386990
  C           0.87893850826639      0.86823235656897     -2.36756985621060
  H          -1.05216627856157      2.19456530382509     -1.41705714964000
  C          -0.25404532979054      3.30381208641135      0.24769546480517
  H           1.87829865777196      0.73055287230958     -2.80982134511191
  H           0.50762799734638     -0.12557474551191     -2.04009986939714
  H           0.20556285120280      1.25896451273490     -3.14793213309292
  H          -0.02070114359934      4.18892494014412     -0.36596663753564
  H          -1.22122100707327      3.46833049182246      0.74861055603285
  H           0.52475705634266      3.19185323426466      1.01656766325210
  C           0.17609196126421      0.13638561904389      0.90710293827023
  C          -0.72310036867420      0.81995499131603      0.19906410579742
  O           0.97248413545968     -0.46903464585095      1.53419525160503
  Li          2.58343279364510     -0.27958799085618      0.02749110564618
  O           2.53707289534699     -1.94327016369897     -0.93692986371222
  O           4.30057094194223     -0.18834100046239      0.85873642898824
  C           1.41159052709503     -2.78578284343247     -1.10815675665039
  H           0.97123502969286     -2.65628388686287     -2.11270860599537
  H           1.69564331908522     -3.84492402071805     -0.97444420290020
  H           0.66591581220166     -2.51537493514639     -0.34863148657233
  C           3.56225516702998     -2.16910189786724     -1.88812925972656
  H           3.18540575179009     -2.01647939100871     -2.91512776123095
  H           4.37128355401418     -1.45169275661894     -1.69085804606070
  H           3.95993933543922     -3.19581012186004     -1.79878841203770
  C           5.12843696170326     -1.26183855121941      1.26146644325733
  H           5.27572703262482     -1.25462568713962      2.35642915549207
  H           4.63145712818757     -2.19800078759517      0.97166823216525
  H           6.11431419015435     -1.20499251598702      0.76545129400267
  C           4.80496077575146      1.09395693374709      1.19406826771368
  H           5.78397346587023      1.26633928822210      0.71170712887497
  H           4.07593630656510      1.83044622000469      0.82800190358684
  H           4.91922674882404      1.19397009158726      2.28846466821026
  C          -2.13979049752917      0.41091891041773      0.30499073107595
  C          -3.17633332661155      1.23390237628685     -0.17890884728672
  C          -2.50382468619614     -0.82024296043697      0.89685573836158
  C          -4.50964707924278      0.84804488280085     -0.08143287952960
  H          -2.94821497658426      2.19952339242726     -0.63281248845150
  C          -3.83000992757127     -1.21123885754377      1.00252965932095
  H          -1.72999974890517     -1.49383535153887      1.27728854290163
  C          -4.84827101170827     -0.37713588979608      0.50970998040164
  H          -4.08392024642182     -2.16928154357287      1.46289985498885
  H          -5.29585759793236      1.50431652961780     -0.46294989030265
  C          -6.22856538980951     -0.77909723727182      0.61084969796971
  N          -7.33809548461461     -1.10308870006343      0.69266637268069
*

