import classes

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


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8],\
                                                    [0.60903, 0.57722,\
                                                     0, 0,\
                                                     -0.17392, -0.17392,\
                                                     -0.34308, -0.34308])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8],\
                                                    [0.70807, -0.51068,\
                                                     0, 0,\
                                                     -0.18356, -0.18356,\
                                                     0.29193, 0.29193])

HO = classes.Orbitale_moleculaire(-11.167559, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.877023, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=C(CN)2', HO, BV)