ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Apr03-2017 10:26:53 Nodes: 1 Procs: 12 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 410.0369099999999 AuxInfo=1/0/N:6,2,4,7;5,3,10,11;13;8;9;1/E:2*(2,3,4);;;;/CRV:2*2-1,3-1,4.1;;;;/rA:14UOOONNO1O1O1OO1HO3H/rB:s1;s1;s1;s3;s2s4;s6;s1;s1;s1s5;s5;;s1s12;s13;/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 10:26:43 1 1 t21.O ADF 2016 Apr03-2017 10:26:51 1 1 Oxygen TZP t21.N ADF 2016 Apr03-2017 10:26:50 1 1 Nitrogen TZP t21.H ADF 2016 Apr03-2017 10:26:41 1 1 Hydrogen TZP 1 1 -3.40447129 0.00276899 0.00100000 F 0.00063794 0.00066667 T 0.00276899 0.00063794 0.00352653 0.01000000 T 0.00134588 0.00666667 T Cartesian 410.0369099999999 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