Within this algorithm, intermediates for different mechanisms will be automatically generated. At first, the structure of starting molecules will be drawn in MarvinSketch (64bit) software and will be saved as a xyz file. Also, with OpenBabel 2.3.2, an open source chemistry toolbox, the xyz format file will be converted into different file formats for further calculation: smiles format, mol2 format, sdf format as well as conf format which contains conformations of the starting structure. Next, the program will only pick five conformers of the starting molecule with lowest Gibbs free energy and save it as input for the follow-up calculation. And then, depending on mechanisms, the starting structures will go through different paths within this program to generate possible intermediates. The workflow is illustrated in the scheme below.