Constrain NH3."B-".Origin := "Ammonia.NH3.B.B+.Origin" Molecule NH3 UpperState B+ LowerState B+ -(0,0,0,0,0,0) 0. 1 E" LowerState B- -(0,1,0,0,0,0) 898.208 1 E' 2^1 -(0,0,0,0,0,1) 1506. 1 E" 4^1 -(0,0,0,0,1,1) 2611 1 E" 4^2 LowerState B+ -(0,0,0,0,2,0) 2776 1 E" 4^2 -(0,0,0,1,0,0) 2770.7 1 3^1 A"2 -(0,0,1,0,0,0) 3229.2 1 3^1 A"1 LowerState B- -(0,0,0,1,0,0) 3401.0 1 3^1 E" LowerState - - - 0 A2 1 0. 1 E" - - - 0 A1 1 898.208 1 E' 2^1 - - - 0 A2 3 1506. 1 E" 4^1 # Smaller Basis: - - - 0 A2 4 2611 1 E" 4^2 - - - 0 A2 5 2776 1 E" 4^2 - - - 0 B1 5 2770.7 1 3^1 A"2 - - - 0 A2 8 3229.2 1 3^1 A"1 - - - 0 A2 9 3401.0 1 3^1 E" stop # Larger Basis: - - - 0 A2 5 2611 1 E" 4^2 - - - 0 A2 6 2776 1 E" 4^2 - - - 0 B1 6 2770.7 1 3^1 A"2 - - - 0 A2 10 3229.2 1 3^1 A"1 - - - 0 A2 12 3401.0 1 3^1 E" stop