ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr01-2021 12:58:21 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1160.7298999999996 AuxInfo=1/1/N:17;6;7;8;9;10;11;12;13;14;15;16;18;19;20;21;1;2;3;4;5/rA:22nTaTaTaTaTaOO1O1OOOOO1O1O1O1OOO1OOH/rB:;;;;s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s4s5;s5;s2s3;s1s4;s17;/rC:2.4671,.187,-.0271;-2.4871,-.0743,-.0281;-.0831,1.2949,-1.9523;-.0548,.8077,2.0827;.1054,-2.1553,.0613;-.0291,.1989,-.1719;4.2766,.2977,-.0553;-4.2983,-.1585,-.0548;1.9275,1.2899,-1.5147;-2.0808,.53,1.7238;2.1085,-1.6798,-.1488;-1.9368,-1.8941,-.1516;-.167,3.072,-2.3701;-.1588,2.5952,1.6952;-.0333,.3007,-3.4821;-.0559,.7417,3.9115;.1126,-2.1914,-2.0081;.077,-1.4145,1.8275;.2036,-3.9457,.3472;-2.0825,1.0889,-1.5172;1.989,.7609,1.7171;.0493,-1.3417,-2.5108;/R:/0/N:7,8,17,19,13,15,14,16,11,9,12,20,21,10,18,6,1,2,5,3,4/E:(1,2)(5,6)(7,8)(9,11)(10,12)(13,14)(17,18)/CRV:1.1,2.1,4.1,5.1,6.1,7.1,8.1,17.4,18.4,21.6 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.Ta ADF 2019 Apr01-2021 12:58:19 1 1 Tantalum TZP 4d t21.O ADF 2019 Apr01-2021 12:58:20 1 1 Oxygen TZP 1s t21.H ADF 2019 Apr01-2021 12:58:17 1 1 Hydrogen TZP 1 1 -7.59990845 0.00762303 0.00100000 F 0.00153312 0.00066667 F 0.00762303 0.00153312 0.03706963 0.01000000 F 0.00739756 0.00666667 F Cartesian 1160.7298999999996 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