import classes

atome1 = classes.Atome('C', 1, [2, 5, 5, 11])
atome2 = classes.Atome('C', 2, [1, 3, 6, 7])
atome3 = classes.Atome('C', 3, [2, 4, 4, 8])
atome4 = classes.Atome('C', 4, [3, 3, 5, 9])
atome5 = classes.Atome('C', 5, [1, 1, 4, 10])
atome6 = classes.Atome('H', 6, [2])
atome7 = classes.Atome('H', 7, [2])
atome8 = classes.Atome('H', 8, [3])
atome9 = classes.Atome('H', 9, [4])
atome10 = classes.Atome('H', 10, [5])
atome11 = classes.Atome('H', 11, [1])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11], [0.57215, 0, -0.57215, -0.4155, 0.41551, 0, 0, 0, 0, 0, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11], [0.54239, 0.02641, 0.54238, -0.40480, -0.40481, -0.20397, 0.20397, 0, -0.00001, 0, 0.00001])

HO = classes.Orbitale_moleculaire(-9.079356, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.481642, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('cyclopentadiène', HO, BV)