#
#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           1.11299885697410      1.21197342319885     -1.60582776520544
  O           2.36840029108909      0.94630220110452     -1.38271694941194
  C           0.56252308749828      2.32158100656908     -1.24583567984353
  C           0.35984123979980      0.14819357332827     -2.27423340011190
  H          -0.49863581573702      2.43548732554978     -1.47743058212849
  C           1.34106375648496      3.35939280724872     -0.52521757407592
  H           0.86336281439834     -0.08105620860371     -3.22301517421216
  H           0.37924407682515     -0.73564749984987     -1.62276658020170
  H          -0.67468021745478      0.46678534659666     -2.45118458457024
  H           2.25328250439176      3.61838013051170     -1.08696085705877
  H           0.73363990019236      4.26018647485411     -0.36737855354563
  H           1.66411830645600      2.95874145461273      0.45089534059031
  C           0.39009717398724      0.41848549921034      1.46981393502957
  C          -0.78179275949376      0.10624025192437      1.23910936997097
  O           1.57291409531678      0.72681202146765      1.69459104290403
  Li          2.80931842684136      0.19686385301856      0.33080963716772
  O           2.64750866471066     -1.73871085294003      0.18987633781320
  O           4.69203630595387      0.63188097321527      0.62740999389211
  C           2.17903277340657     -2.54680421426824      1.25246849842009
  H           1.18855714274100     -2.97465542964580      1.01410652561038
  H           2.88664920492028     -3.37023508025400      1.45951570924823
  H           2.09087252724667     -1.90914525840821      2.14206011974152
  C           2.82594814526802     -2.43659095230546     -1.02579441438653
  H           1.87919868669264     -2.90131065310456     -1.35720564403205
  H           3.15480566349697     -1.71163619772183     -1.78266692242232
  H           3.58908781688738     -3.22905640000554     -0.91749719071575
  C           5.64697419599841     -0.15737858224205     -0.05713057431858
  H           6.65694073959285     -0.00063179030989      0.36262370101812
  H           5.36459718017346     -1.21112439191438      0.07185613498374
  H           5.66548348168810      0.08733317702664     -1.13493129165563
  C           4.96985348419915      2.01971392688233      0.57121759537252
  H           4.99335160740318      2.37731349602800     -0.47346097541322
  H           4.17307494071997      2.54372545387936      1.11702483025053
  H           5.94025975273731      2.24206950587876      1.05052722286454
  C          -2.12966713395026     -0.22373673928092      0.87917782686144
  C          -3.21871396031884      0.58658519589789      1.27268049417006
  C          -2.42407696173226     -1.36825422237518      0.10322124703221
  C          -4.52831120769318      0.27640200265500      0.91175049423690
  H          -3.02673126418042      1.47900832092034      1.87450143063627
  C          -3.73001044507074     -1.68718601651772     -0.26337858138198
  H          -1.60585858786919     -2.01948671631019     -0.21631734203106
  C          -4.77783637683070     -0.86088531788764      0.14329517475222
  H          -3.93655152016561     -2.57660509496431     -0.86414383965103
  H          -5.35668579798292      0.91671332272504      1.22546380042365
  Cl         -6.41598402533135     -1.25429647311843     -0.31323376546943
*

