2 (state number of Transition files required; depends on frequency range) a-05200.dat a-05300.dat nh3_0-41.dat (energy file - this is always required, no need to change) null (name of .tmp swap-file to store entries from Transition files 'null' means no swapping) 6 (number of irreps - always 6) A1' 0.0 A2' 12.0 E' 6.0 A1" 0.0 A2" 12.0 E" 6.0 (symmetry label and corresp. spin statistical weight - do not change) 300.0 1761.54751 (temperature and partition function; a negative number means 'calculate partition function') 5250.0 5350.0 10000 stick ('gauss' or 'doppler' convolution or 'stick' diagram) absorption (type of spectrum - absorption or emission) 1e-6 (intensity threshold for print-out; cm/mol for absorption, ergs/mol/sr for emission) 1e-10 (low intensity cut-off, not referenced here)