%chk=tropone-crest-conf7-large-acetonitrile-ECD-CAM.chk
%mem=32GB
%nprocshared=22
# cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40)

tropone completo, invertito fenile con gruppo esterno

0 1
 C                 -2.71070200   -3.11346700   -1.00858000
 C                 -1.60646700   -2.30605900   -1.51755900
 C                 -1.13849900   -1.13323200   -1.05622800
 C                 -3.77283500   -2.63392900   -0.34494200
 H                 -2.67905800   -4.17344400   -1.24346500
 H                 -1.09865800   -2.71773600   -2.38668800
 H                 -0.31790400   -0.69019700   -1.61263700
 H                 -4.54495000   -3.31241800    0.00049000
 C                 -2.79285700   -0.77544200    0.89983400
 O                 -2.91851700   -0.76262400    2.10540900
 C                 -3.93777800   -1.17066400   -0.01951900
 H                 -3.89284300   -0.57172900   -0.93578000
 H                 -4.88019400   -0.98254100    0.49329300
 C                 -1.45730600   -0.37882900    0.21746100
 C                 -1.62538400    1.13746600   -0.05727800
 C                 -1.81050200    1.63475200   -1.35275100
 C                 -1.64493900    2.04937100    1.00881800
 C                 -1.98185100    3.00069200   -1.58009300
 H                 -1.82233100    0.95679000   -2.19685300
 C                 -1.81518500    3.41230900    0.78320600
 H                 -1.53592900    1.69644500    2.02666100
 C                 -1.98078600    3.89584300   -0.51444000
 H                 -2.11791300    3.35999100   -2.59393000
 H                 -1.82146800    4.09662000    1.62410400
 H                 -2.11298800    4.95726400   -0.69012400
 C                 -0.29131200   -0.65623000    1.23112700
 H                 -0.57738000   -0.20933800    2.18685900
 H                 -0.24570100   -1.73580600    1.39550200
 C                  1.05282200   -0.14298400    0.80880400
 H                  1.12174400    0.92849100    0.64059400
 C                  2.13775800   -0.91440000    0.66250000
 H                  2.03024000   -1.98397700    0.83482200
 C                  3.49661500   -0.48844300    0.29050300
 C                  4.49942600   -1.46423900    0.16482500
 C                  3.85147000    0.85182400    0.05209100
 C                  5.80312900   -1.12143600   -0.18633900
 H                  4.24863100   -2.50452000    0.34537800
 C                  5.15203100    1.19464900   -0.29878400
 H                  3.10746200    1.63459000    0.14256200
 C                  6.13629900    0.21085200   -0.42045500
 H                  6.55726900   -1.89535600   -0.27638000
 H                  5.40168900    2.23472600   -0.47747500
 H                  7.14952200    0.48270700   -0.69340300


--link1--
%oldchk=tropone-crest-conf7-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf7-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-conf7-large-acetonitrile-ECD-CAM.chk
%chk=tropone-crest-conf7-large-acetonitrile-ECD-M062X.chk
%mem=32GB
%nprocshared=22
# m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck