#
#Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 8000
%geom inhess read
inhessname "inithesssm13.hess" end

* xyz 1 1
  C          -1.27869751235724     -2.95824467485163     -0.59203898208921
  C          -0.05091095791667     -3.17120855101026      0.04938573474264
  C           0.52256763498465     -2.15982217020217      0.81925730834947
  C          -0.13667583080950     -0.93160929611889      0.96376065947715
  C          -1.35406323773464     -0.71813418001665      0.30229991737802
  C          -1.93025375583768     -1.73368167944656     -0.46303401305910
  H           1.47637547703221     -2.34155113884983      1.32716307330989
  H          -1.86671545038227      0.24472733694338      0.39357848371648
  H          -2.88864792466087     -1.56425885452147     -0.95993434723174
  C           0.48575582542898      0.19278590535161      1.80471438866983
  H          -0.26622709897612      0.73078867156842      2.39338867303981
  H           1.25209762810599     -0.22341631602933      2.47389883788205
  H           1.98183191383170      0.52697155094493      0.25971238797874
  C           0.65081873726024      2.18735601814941      0.17141059981381
  C           1.33979085444216      2.70291556918812     -0.96904185104945
  C          -0.44870184680136      2.92211709687504      0.71378236575195
  C           0.94508358842382      3.89781996504043     -1.54281194033910
  H           2.18185426648562      2.14067419568046     -1.38316475885055
  C          -0.83357971915740      4.11376010711056      0.13331999513480
  H          -0.97970379522848      2.54938924752493      1.59205833872299
  C          -0.13842631175345      4.59643428306338     -0.99088412203432
  H           1.46907685895500      4.29556719461321     -2.41467069236526
  H          -1.66952305947347      4.68472052474765      0.54360218857938
  H          -0.45027195172426      5.54280322028616     -1.44353511993513
  C           1.10084289905815      0.98477479265186      0.72911929363861
  H          -1.70068338750777     -3.77245188919202     -1.18740505643246
  C           0.63531396122847     -4.49750052231369     -0.09614258948567
  O           0.19286509726965     -5.39277991468603     -0.76458382465862
  H           1.59819111781455     -4.60184640250102      0.46307224134501
*

