#
#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           1.26076036536109      1.42963429947092     -1.43926062810674
  O           2.50063113959982      0.96444232506225     -1.16677198775303
  C           0.64409754794469      2.20431957587824     -0.54399486880821
  C           0.48609504054569      0.58709345426635     -2.32338961338773
  H          -0.33716056650973      2.55403569964673     -0.87895340162757
  C           1.47045082912828      3.17740801042320      0.24850697291765
  H           1.05554851775670      0.41596699538600     -3.24936035900349
  H           0.28600583824922     -0.38940404442901     -1.84559037285573
  H          -0.47153229885899      1.07018295245429     -2.56738168979598
  H           1.94281041922544      3.89532762386134     -0.44342222141786
  H           0.83522511133919      3.73000695114064      0.95436554657104
  H           2.27332672082996      2.67145549025201      0.80110707237749
  C           0.86172755157059      0.54356824104859      1.51915857593352
  C          -0.14922352419343      0.97781108729979      0.88096544273186
  O           1.92750209304850      0.25636094229064      2.02089097710230
  Li          2.85916839336486     -0.18480781994552      0.25102252654946
  O           2.25521073470104     -2.00398688601215     -0.08478492387782
  O           4.80035924280145     -0.13280391523153      0.53089793990050
  C           1.77649322306778     -2.93242382255651      0.86755318233290
  H           0.78233259223656     -3.31679181659471      0.57542957686156
  H           2.47159993281577     -3.78598446694700      0.97005890426222
  H           1.69622754670778     -2.41250073501642      1.83143559646211
  C           2.34740785097796     -2.52461090808284     -1.39629988259863
  H           1.35875130394373     -2.86519152931902     -1.75409859562103
  H           2.70823859921205     -1.71809550023718     -2.04879809115297
  H           3.05073784454499     -3.37670705334119     -1.43443207029838
  C           5.52439748396636     -0.69343867299259     -0.54915662381272
  H           6.60407550890649     -0.73221477827524     -0.31781781468709
  H           5.15711683461223     -1.71757101450986     -0.70369618878153
  H           5.37386226591652     -0.10754355726391     -1.47363307450860
  C           5.23134858441790      1.17434539454856      0.86927791896795
  H           5.11888451722013      1.86179459086586      0.01263749370613
  H           4.60678858204945      1.52559123472951      1.70245741339407
  H           6.28838842236493      1.16385699817022      1.19122935802259
  C          -1.53126998557702      0.57103418291427      0.61990743779875
  C          -2.53537242367545      1.50525226221144      0.31831430950608
  C          -1.91831319611563     -0.78246650560377      0.63936803315865
  C          -3.84918241223350      1.12159436032560      0.04864086926504
  H          -2.28962249148707      2.57188460932733      0.30744646984823
  C          -3.22475514052291     -1.18345732254579      0.37645361161934
  H          -1.16545050870346     -1.54389321404652      0.86880605340841
  C          -4.23098899038309     -0.23929722907026      0.05813609053448
  H          -3.45856786495294     -2.24827687967704      0.41423620147018
  H          -4.58192797715937      1.89952581282781     -0.16987685771913
  N          -5.52701246912703     -0.63258246633106     -0.23016036385826
  C          -6.56346282354737      0.37180332058486     -0.34961539114636
  C          -5.91633698499434     -2.01050588125496     -0.01365160065179
  H          -7.51511689383782     -0.11953844877654     -0.59196463634226
  H          -6.70477328488419      0.95468275177393      0.58181363996943
  H          -6.34327245290674      1.08484636673385     -1.16191121325149
  H          -6.96423664818425     -2.13993485694047     -0.31533129353440
  H          -5.30986520634520     -2.70193573838544     -0.62235708206241
  H          -5.82237149422765     -2.32204847010770      1.04537963198926
*

