FORCE FIELD REFINEMENT PROGRAM PC version - in cartesian coordinates Scaling of masses! Petr Bour, Prague 2-95 15.9990 1.00783 1.00783 TRIAL 1 0 THE SCALE FACTORS SF ATOMS 1 4148.13 0.00 0.00 2 3991.22 0.00 0.00 3 1736.57 0.00 0.00 4 0.00 0.00 0.00 5 0.00 0.00 0.00 6 0.00 0.00 0.00 7 0.00 0.00 0.00 8 0.00 0.00 0.00 9 0.00 0.00 0.00 Thermochemistry parameters -------------------------------------------------------------------------------- Vibrational contributions: Linear molecules not implemented! Internal energy 0K : U0 = 14123.055 cal/mol Internal energy 298K : U = 14124.195 cal/mol Entropy 298K : S = 0.004 cal/mol/K Heat capacity 298K : C = 0.032 cal/mol/K Partition function : Qv = 3.000 Gibbs free energy : G = 14122.920 cal/mol/K --------------------------------------------------------------------------------