ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 12:09:48 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 931.7838000000005 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4/rA:17nTaTaTaTaO1O1OOO4O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s2s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:1.2068,4.6132,3.3603;-.1046,2.3659,6.982;-1.5717,2.8725,4.0208;.4873,5.6233,6.4682;-1.9793,1.4053,2.9892;-1.0316,6.6239,6.5636;-.3879,3.7074,2.635;.2803,4.129,7.7825;.0241,3.8535,5.2;2.6329,3.4775,3.4519;-.8209,1.5944,8.4908;1.5401,5.673,1.8931;1.4256,1.4247,6.6565;-1.5459,1.8482,5.743;1.3495,6.0446,4.7137;-3.0749,3.8996,4.0777;1.7488,6.5161,7.4663;/R:/0/N:5,16,10,12,11,13,6,17,7,14,15,8,9,3,1,2,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(14,15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4 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 Mar31-2021 12:09:45 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 12:09:47 1 1 Oxygen TZP 1s 1 1 -6.13509076 0.00088757 0.00100000 T 0.00034258 0.00066667 T 0.00088757 0.00034258 0.00071319 0.01000000 T 0.00029235 0.00666667 T Cartesian 931.7838000000005 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;4/rA:17nTaTaTaTaO1O1OOO4O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s2s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:1.2071,4.613,3.3605;-.1048,2.3662,6.9819;-1.5718,2.8726,4.0205;.4872,5.6236,6.4684;-1.979,1.4049,2.9895;-1.0317,6.6241,6.5639;-.3879,3.7076,2.6354;.2808,4.1288,7.7821;.0234,3.8539,5.1999;2.6333,3.4772,3.4514;-.8207,1.5944,8.4907;1.5398,5.673,1.8935;1.4255,1.4254,6.6567;-1.546,1.8481,5.7428;1.3495,6.0442,4.7138;-3.0752,3.8994,4.0772;1.7492,6.5157,7.4664;/R:/0/N:5,16,10,12,11,13,6,17,7,14,15,8,9,3,1,2,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(14,15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4 2 2 CONVERGED -6.13509241 0.00070562 0.00100000 T 0.00025216 0.00066667 T 0.00070562 0.00025216 0.00221179 0.01000000 T 0.00086975 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