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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar05-2024 03:59:30 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar05-2024 03:59:29 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar05-2024 03:59:28 1 1 Hydrogen TZP 1 1 -8.89909717 0.00090154 0.00100000 T 0.00023299 0.00066667 T 0.00090154 0.00023299 0.00676578 0.01000000 T 0.00227990 0.00666667 T Cartesian 911.6274000000004 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