NMRShieldingFile = "orca_nmr"   #property file for shieldings
NMRCouplingFile  = "orca_sscc"  #property file for couplings
NMRSpecFreq = 80.00                   #spectrometer freq [MHz] (default 400)
PrintLevel = 0                        #PrintLevel for debugging info
NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.11                         #31.77
NMRREF[6] 179.73                        #188.10
NMREquiv   
1	{3 8} end
2	{4 7} end
3	{10 14} end
4	{11 13} end
end                                   #end equiv nucl block
END                                   #essential end of input