%chk=tropone-crest-conf11-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                  3.82195700   -2.54080300    0.68948600
 C                  2.62779700   -2.13644300    1.42360600
 C                  1.74274500   -1.17151900    1.11686000
 C                  4.55140500   -1.72854200   -0.08991600
 H                  4.16355700   -3.55992800    0.84552200
 H                  2.43898500   -2.69107000    2.33986100
 H                  0.94656600   -1.00520000    1.83643100
 H                  5.42564900   -2.11332000   -0.60325400
 C                  2.85027700   -0.26150700   -1.03885700
 O                  2.77520000   -0.17069300   -2.24507500
 C                  4.19029300   -0.28293900   -0.32021400
 H                  4.09814900    0.24186900    0.63704700
 H                  4.93107800    0.21742100   -0.94253000
 C                  1.57902400   -0.35809900   -0.15067700
 C                  1.25175600    1.11942300    0.17552300
 C                  0.74753600    1.96989700   -0.81941900
 C                  1.50050100    1.66311900    1.44158600
 C                  0.47690800    3.30811100   -0.54910900
 H                  0.57041400    1.59145300   -1.81776500
 C                  1.22922800    3.00440700    1.71431900
 H                  1.91008500    1.04126800    2.22773400
 C                  0.71275000    3.83196900    0.72182300
 H                  0.08232600    3.94282000   -1.33459700
 H                  1.42647900    3.39818000    2.70505400
 H                  0.50085600    4.87401200    0.93227400
 C                  0.44873900   -1.03343800   -1.01000600
 H                  0.40097800   -0.53374100   -1.97717500
 H                  0.78902600   -2.05696400   -1.20575600
 C                 -0.90936300   -1.07695700   -0.37421400
 H                 -0.98555500   -1.61212000    0.56834700
 C                 -2.00550300   -0.53650600   -0.92151700
 H                 -1.89636800   -0.01154900   -1.86873400
 C                 -3.37899500   -0.56528800   -0.39345300
 C                 -4.39513500    0.07602300   -1.12116000
 C                 -3.73504300   -1.20424500    0.80814500
 C                 -5.71350000    0.08283400   -0.67142400
 H                 -4.14313500    0.57497300   -2.05128800
 C                 -5.05028400   -1.19780600    1.25771800
 H                 -2.98024600   -1.71139700    1.39763200
 C                 -6.04796400   -0.55456400    0.52132500
 H                 -6.47794200    0.58573000   -1.25320900
 H                 -5.30077800   -1.69730000    2.18709600
 H                 -7.07250000   -0.55235300    0.87535200


--link1--
%oldchk=tropone-crest-conf11-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf11-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-conf11-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf11-large-acetonitrile-ECD-M062X.chk
%mem=32GB
%nprocshared=22
# m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck