ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Nov02-2017 17:06:55 Nodes: 1 Procs: 8 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP 350.0247099999999 AuxInfo=1/1/N:4,5;6;7;8;2;3;1/E:(1,2);;;;;;/CRV:1-1,2-1;;;;;;/rA:11UO1O1OOOOOHHH/rB:s1;s1;s1;s1s4;s1;s1;s1;s6;s8;s7;/rC:;;;;;;;;;;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.18000 0.50000 0.80000 12.40000 conjugate-gradient 1000 1.0E-08 0.00000 t21.U ADF 2016 Nov02-2017 17:06:46 1 1 t21.O ADF 2016 Nov02-2017 17:06:53 1 1 Oxygen TZP t21.H ADF 2016 Nov02-2017 17:06:43 1 1 Hydrogen TZP 1 1 -2.97324604 0.00051905 0.00100000 T 0.00021770 0.00066667 T 0.00051905 0.00021770 0.00112026 0.01000000 T 0.00048555 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:4,5;6;7;8;2;3;1/E:(1,2);;;;;;/CRV:1-1,2-1;;;;;;/rA:11UO1O1OOOOOHHH/rB:s1;s1;s1;s1s4;s1;s1;s1;s6;s8;s7;/rC:;;;;;;;;;;; 2 2 CONVERGED -2.97323184 0.00033225 0.00100000 T 0.00012262 0.00066667 T 0.00033225 0.00012262 0.00117473 0.01000000 T 0.00051585 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