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Subroutine Write2_stdout(Etran, Cvtran, Stran, Erot, Cvrot,
& Srot, Evib, Cvvib, Svib, Etot,
& Cvtot, Stot, H)
Implicit Double Precision(A-H, O-Z)
write(6,*)
write(6,955)'E','Cv','S'
write(6,955)'kJ/mol','J/mol-K','J/mol-K'
write(6,960)'Electronic',0.0,0.0,0.0
write(6,960)'Translational',etran,cvtran,stran
write(6,960)'Rotational',erot,cvrot,srot
write(6,960)'Vibrational',evib,cvvib,svib
write(6,960)'TOTAL',etot,cvtot,stot
write(6,*)
write(6,955)'kcal/mol','cal/mol-K','cal/mol-K'
write(6,960)'Electronic',0.0,0.0,0.0
write(6,960)'Translational',etran/4.184,cvtran/4.184,stran/4.184
write(6,960)'Rotational',erot/4.184,cvrot/4.184,srot/4.184
write(6,960)'Vibrational',evib/4.184,cvvib/4.184,svib/4.184
write(6,960)'TOTAL',etot/4.184,cvtot/4.184,stot/4.184
955 format(20x,3(5x,a9))
960 format(a20,3(5x,f9.4))
write(6,*)
write(6,965)h,'kJ/mol'
write(6,965)h/4.184,'kcal/mol'
965 format(' H =',f9.4,a10)
Return
End
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