%chk=tropone-crest-conf21-large-acetonitrile-ECD-CAM.chk
%mem=32GB
%nprocshared=22
# cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40)

tropone completo fenile equatoriale

0 1
 C                 -2.57720200    2.15682600    1.80247100
 C                 -1.30213800    1.49952600    2.05544100
 C                 -0.66365900    0.62924300    1.25647000
 C                 -3.08785600    2.47237800    0.60455600
 H                 -3.15376600    2.42574700    2.68364400
 H                 -0.84685800    1.70950300    3.02017600
 H                  0.29398600    0.24696800    1.59210200
 H                 -4.06616900    2.94398300    0.57878900
 C                 -1.28142600    1.37662700   -1.00010000
 O                 -0.53481500    1.59602800   -1.93132500
 C                 -2.43554600    2.34440800   -0.73930500
 H                 -3.20461400    2.07968200   -1.47629500
 H                 -2.07489900    3.32730400   -1.06403400
 C                 -1.11399500    0.12312200   -0.10354000
 C                 -2.43426000   -0.67514500   -0.08112000
 C                 -2.92007100   -1.27919100    1.08231900
 C                 -3.12112100   -0.90039800   -1.28126200
 C                 -4.06427400   -2.07462600    1.05006600
 H                 -2.40448600   -1.12444800    2.02180200
 C                 -4.26938100   -1.68955700   -1.31565800
 H                 -2.75805700   -0.46307300   -2.20582100
 C                 -4.74694000   -2.28026000   -0.14750600
 H                 -4.42313300   -2.53214400    1.96540900
 H                 -4.78646200   -1.84352900   -2.25609900
 H                 -5.63928500   -2.89534100   -0.17063400
 C                 -0.01942900   -0.82987300   -0.70036600
 H                 -0.08088900   -1.77489200   -0.15332100
 H                 -0.30646800   -1.04058500   -1.73549600
 C                  1.39732000   -0.32983300   -0.67374300
 H                  1.58427000    0.58949500   -1.21767400
 C                  2.39829200   -0.97232100   -0.05671000
 H                  2.16436200   -1.89201700    0.47756400
 C                  3.81738400   -0.58407900   -0.01161400
 C                  4.33010100    0.55428400   -0.65991000
 C                  4.71475200   -1.38539600    0.71374600
 C                  5.68056100    0.87367500   -0.58046400
 H                  3.66989300    1.19520000   -1.23231700
 C                  6.06833300   -1.06613600    0.79363900
 H                  4.34138600   -2.26931000    1.22069900
 C                  6.55844600    0.06618200    0.14670100
 H                  6.05265500    1.75636400   -1.08883100
 H                  6.73868500   -1.70236300    1.36078300
 H                  7.61102700    0.31850000    0.20549000

--link1--
%oldchk=tropone-crest-conf21-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf21-large-acetonitrile-ECD-WB97.chk
%mem=32GB
%nprocshared=22
# wb97xd/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck


--link1--
%oldchk=tropone-crest-conf21-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf21-large-acetonitrile-ECD-M062X.chk
%mem=32GB
%nprocshared=22
# m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck