| # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] | |
| 154.581 | |
| 5043000.0 | |
| 0.0222 | |
| #Number Of Atoms | |
| 3 | |
| # Number of groups | |
| 1 | |
| # O2-group | |
| rigid | |
| # number of atoms | |
| 3 | |
| # atomic positions | |
| 0 O_o2 0.0 0.0 0.6 | |
| 1 O_com 0.0 0.0 0.0 | |
| 2 O_o2 0.0 0.0 -0.6 | |
| # Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb | |
| 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 | |
| # Bond stretch: atom n1-n2, type, parameters | |
| 0 1 RIGID_BOND | |
| 1 2 RIGID_BOND | |
| # Number of config moves | |
| 0 | |