#
#Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 8000
%geom inhess read
inhessname "inithesssm1.hess" end

* xyz 1 1
  C          -0.59492630656356     -3.13532359772466      0.21828603574955
  C           0.23385487023013     -3.06591227091768     -0.92202247970528
  C           1.07873247009296     -1.99199575445879     -1.10801129537559
  C           1.12714225748059     -0.93283671069260     -0.15615370167264
  C           0.27945882319377     -1.00756749957945      0.98747842405755
  C          -0.55161964510525     -2.08948060594275      1.16952543392120
  H           0.20706133104072     -3.87334837985068     -1.65776578244116
  H           1.72545387442776     -1.94931020477681     -1.99024783088192
  H           0.28162756279107     -0.18737913066939      1.71019360531583
  H          -1.19334503370723     -2.14061620235776      2.05271238854181
  C           2.34884225100897      0.04038542906483     -0.15923673424382
  H           2.59513405308784      0.41416468815488      0.83707451384564
  H           3.20029896328860     -0.34968687366850     -0.72226494023195
  H           1.22104197121522      0.46918642380133     -1.95867806809245
  C           0.35803720366822      1.69817808281012     -0.37925052933573
  C          -0.81027733633387      1.98524493498548     -1.10299417783942
  C           0.66042430193599      2.44378854421460      0.77135069373583
  C          -1.67286362378714      2.99027281219530     -0.67345005974332
  H          -1.04389524943958      1.41503837870526     -2.00728660771044
  C          -0.20293306713073      3.45134364427937      1.19660039677979
  H           1.58375261834609      2.26267616894431      1.32777438445052
  C          -1.37096671965885      3.72128105087205      0.47859104272432
  H          -2.58078318748636      3.20962565748794     -1.24073248298107
  H           0.04200483730000      4.03754052328002      2.08581867546660
  H          -2.04478982895629      4.51436601894781      0.81341000127333
  C           1.25147697504807      0.63286442655171     -0.87767963096142
  C          -1.53704089928586     -4.28410157524192      0.40835615661001
  H          -1.60613222750956     -4.57006819434587      1.46798346090561
  H          -2.54787574881631     -3.97980256557583      0.08550675527437
  H          -1.24181571037540     -5.15821943849233     -0.18748148743573
*

