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] 31.77                      
NMRREF[6] 188.10
NMREquiv                             
1 {15 16 17} end
2 {18 19 20} end
3 {21 22 23} end
end                                   #end equiv nucl block
END                                   #essential end of input