#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%scf guess moread
moinp "SP_sm17Frz.gbw" end

* xyz 1 1
  C           0.01809837299195     -2.74511684820400      0.84955517888684
  C           0.04495362372590     -2.78322088442861     -0.57342757278008
  C           0.30878063099147     -1.62505100252563     -1.27871431661576
  C           0.57185205448243     -0.42589007322920     -0.60076599817352
  C           0.51933266290317     -0.38416532351172      0.77971626669332
  C           0.25564753305034     -1.54809837786293      1.50476587363962
  H           0.34576458907605     -1.64605615328959     -2.35989893351792
  H           0.70431804010680      0.54196055000804      1.31396338592592
  H           0.23805664282191     -1.50644648865592      2.58491359953307
  C           0.87335188188169      0.83684809992419     -1.39041547720744
  H           1.84775062525933      1.24801018636483     -1.12917226170534
  H           0.89688688665775      0.58392805443698     -2.45561767730490
  H          -1.18380011063741      1.48329869065730     -1.58532115741262
  C          -0.19257948420775      2.98884843568792     -0.47672471569437
  C          -1.39904773809850      3.73458143379882     -0.37479664497346
  C           0.99182729512831      3.49486712246886      0.12572573476092
  C          -1.41810929416200      4.93694059542311      0.29164867028687
  H          -2.30060729042745      3.34143834379579     -0.83217360157588
  C           0.96018958208389      4.69443616842090      0.79293524233003
  H           1.91521842132454      2.93378120577209      0.06325476088562
  C          -0.24001096691317      5.41064066948337      0.87202997894281
  H          -2.33289813033823      5.51088637722124      0.36982263546207
  H           1.85583096061943      5.08898872251572      1.25639639324200
  H          -0.25443081904430      6.35835758491692      1.40010889225499
  C          -0.22011980178979      1.78874963610813     -1.18018800489047
  O          -0.24129401863624     -3.91694733285785      1.44784297061235
  C          -0.26405962848186     -3.94759699870699      2.87194103207259
  H           0.70625457377659     -3.65493791204672      3.28341746612488
  H          -1.04984841184344     -3.29525062556087      3.26386568874282
  H          -0.47864299719239     -4.97924186038665      3.14063491769631
  O          -0.18814967439578     -3.98804425696791     -1.12064187580414
  C          -0.16616036825114     -4.08846550066340     -2.53950655101612
  H          -0.93755268714502     -3.45521129199566     -2.98872953857946
  H           0.81763914093960     -3.81846192570617     -2.93543107417296
  H          -0.37521077625666     -5.13144047040438     -2.76564632666858
*

