ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Apr03-2017 17:27:29 Nodes: 1 Procs: 8 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 364.0314099999999 AuxInfo=1/0/N:3,5,6,7;12;10;8;9;1/E:(2,3,4);;;;;/CRV:2.1,3-1,4-1;;;;;/rA:13UHNHO1OOO1O1O3HO3H/rB:;;;s3;s1s3;s1s3;s1;s1;s1s4;s10;s1s2;s12;/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 Apr03-2017 17:27:15 1 1 t21.H ADF 2016 Apr03-2017 17:27:12 1 1 Hydrogen TZP t21.N ADF 2016 Apr03-2017 17:27:23 1 1 Nitrogen TZP t21.O ADF 2016 Apr03-2017 17:27:25 1 1 Oxygen TZP 1 1 -2.77266956 0.08341125 0.00100000 F 0.02892308 0.00066667 F 0.08341125 0.02892308 0.18745626 0.01000000 F 0.05585651 0.00666667 F Cartesian 364.0314099999999 AuxInfo=1/0/N:3,5,6,7;12;10;8;9;1/E:(2,3,4);;;;;/CRV:2.1,3-1,4-1;;;;;/rA:13UHNHO1OOO1O1O3HO3H/rB:;;;s3;s1s3;s1s3;s1;s1;s1s4;s10;s1s2;s12;/rC:;;;;;;;;;;;;; 2 2 -2.78148185 0.06938348 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