#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%scf guess moread
moinp "SP_sm21Frz.gbw" end

* xyz 1 1
  C          -0.15372639588513     -2.76327822621147      0.02663951298396
  C           1.21609022163825     -2.58474448979719     -0.07481749815436
  C           1.79510455509328     -1.35192086081690      0.17138573789946
  C           0.98260222682216     -0.28933107734143      0.54777814029907
  C          -0.39548905769868     -0.44574012329368      0.65173558395924
  C          -0.94844565443472     -1.68685538748423      0.38804032136078
  H           2.87023983843958     -1.25428348893811      0.08328108780510
  H          -1.05148845809908      0.36407007647621      0.94881489751349
  C           1.60730232967900      1.07072891748844      0.83427566130246
  H           1.31226509195142      1.43420878413124      1.81704873418260
  H           2.69758326502398      0.96812287830477      0.82317214742082
  H           1.59534141926118      1.70217707540153     -1.24338820832107
  C           0.47233376104461      3.14145021821832     -0.19022637065179
  C           0.22408696337977      3.85030508034377     -1.40502512479305
  C          -0.07399202249437      3.63858914717214      1.03191865021168
  C          -0.52975465988929      4.99726876691331     -1.39696854838526
  H           0.63975949383975      3.46716349319441     -2.33085293382197
  C          -0.82563729358178      4.78361555449577      1.02582206595632
  H           0.10435088729508      3.11312148415857      1.96126360718609
  C          -1.05005317931093      5.45717653795754     -0.18418215151634
  H          -0.72268213854105      5.54040582321564     -2.31347146119120
  H          -1.24623674952681      5.17202271416678      1.94491617245097
  H          -1.64731042472341      6.36335356967705     -0.17680659350529
  C           1.23847255908361      1.99474231072995     -0.25642269134375
  N          -0.75967485076297     -4.07732189578837     -0.24952788162496
  O          -0.44892231926833     -4.97744341864560      0.49439366106840
  O          -1.51068170843632     -4.12876093442517     -1.19641245281259
  F          -2.26078749398472     -1.85541325773029      0.50025176219613
  F           1.97974328408592     -3.60836439157305     -0.43211512767493
*

