import classes

atome1 = classes.Atome('O',1, [2,5])
atome2 = classes.Atome('C',2, [1,3,9,9])
atome3 = classes.Atome('C',3, [2,4,4,6])
atome4 = classes.Atome('C',4, [3,3,5,7])
atome5 = classes.Atome('C',5, [1,4,8,8])
atome6 = classes.Atome('H',6, [3])
atome7 = classes.Atome('H',7, [4])
atome8 = classes.Atome('O',8, [5,5])
atome9 = classes.Atome('O',9, [2,2])


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [0.07724, -0.06400,\
                                                     0.61230, 0.61230,\
                                                     -0.06400, -0.00029,\
                                                     0.00029, -0.34350,\
                                                     -0.34350])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [-0.00018, 0.32203,\
                                                     0.54760, -0.54760,\
                                                     -0.32203, 0.0008,\
                                                     0.00008, 0.31052,\
                                                     -0.31052])

HO = classes.Orbitale_moleculaire(-12.023357, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-1.618806, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('anhydride maléique', HO, BV)
