%nprocshared=24
%mem=120GB
#p opt freq=(NoRaman) PBEPBE/gen scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3BJ Int=Grid=UltraFine

HE

0 1
 C                  0.66394700    1.34521800    1.61156600
 C                  1.12720500    2.34592200    0.79137800
 C                 -1.23212300    2.62038800   -0.09652200
 C                 -1.63012700    1.61417100    0.75080500
 C                  2.53831000    2.69989500    0.59740200
 C                 -2.06431100    3.23053700   -1.14036500
 C                  1.46904200    0.43393300    2.50299200
 H                  2.08498200   -0.26098700    1.90796300
 H                  2.16158200    1.00427300    3.13934600
 H                  0.80526200   -0.16265600    3.15148900
 C                 -2.98457500    0.95685600    0.83282600
 H                 -3.78975500    1.70379500    0.89126800
 H                 -3.18352900    0.34543500   -0.06349500
 H                 -3.04725000    0.30165200    1.71847500
 O                 -3.30021000    2.65904600   -1.29749800
 O                  3.42957000    1.88185400    1.24194700
 O                  2.90567100    3.65398700   -0.09735300
 O                 -1.68608100    4.17947500   -1.83642600
 C                  4.82602300    2.22988200    1.06576500
 H                  5.07008200    2.21261200   -0.01128200
 H                  4.99182200    3.26076300    1.42639900
 C                 -4.13270100    3.26165800   -2.32076600
 H                 -4.25259700    4.33809900   -2.10458400
 H                 -3.62284200    3.17452200   -3.29699200
 C                  5.64535000    1.21834000    1.84570300
 H                  6.71966600    1.44434700    1.73300400
 H                  5.39799700    1.24817900    2.92075100
 H                  5.46810200    0.19412800    1.47521900
 C                 -5.46255500    2.53025100   -2.30951100
 H                 -5.96412900    2.63200000   -1.33164300
 H                 -6.12662200    2.95418400   -3.08234400
 H                 -5.32759700    1.45594100   -2.52250200
 C                  0.15418400    3.23402600    0.03077000
 H                  0.08929300    4.23390300    0.51341100
 H                  0.55736600    3.44746700   -0.97402300
 N                 -0.70205000    1.09191600    1.64353400
 H                 -1.01781100    0.33389100    2.24788000

-C -P -O -H -N 0
6-31+g(d,p)
****

