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- ! BP86 def2-SVP def2/J TightSCF
- %maxcore 2000
- %tddft
- nroots 15
- maxdim 10
- tda false
- end
- * xyz 0 1
- O 0.000000 0.000000 1.343555
- C -0.000000 0.000000 0.108158
- C -1.265132 0.000000 -0.688956
- C 1.265132 0.000000 -0.688956
- H -1.302135 0.907287 -1.339748
- H 1.302135 0.907287 -1.339748
- H -1.302135 -0.907287 -1.339748
- H 1.302135 -0.907287 -1.339748
- H -2.157883 0.000000 -0.017404
- H 2.157883 0.000000 -0.017404
- *
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