ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 12:38:56 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 1160.7298999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5/rA:21nTaTaTaTaTaOO1O1OOOOO1O1O1O1OOO1OO/rB:;;;;s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s4s5;s5;s2s3;s1s4;/rC:2.5383,.1917,0;-2.4701,-.0365,0;-.0704,.8789,-2.1305;-.0704,.8789,2.1305;.0908,-1.9819,0;-.1508,.3577,0;4.3513,.3544,0;-4.2994,-.0208,0;1.9759,.9121,-1.6755;-2.0987,.6726,1.7613;2.1859,-1.6601,0;-2.0175,-1.8711,0;-.1537,2.7155,-2.0523;-.1537,2.7155,2.0523;-.0215,.5787,-3.954;-.0215,.5787,3.954;.0891,-1.3867,-1.848;.0891,-1.3867,1.848;.17,-3.8234,0;-2.0987,.6726,-1.7613;1.9759,.9121,1.6755;/R:/0/N:7,8,19,13,15,14,16,11,12,9,21,20,10,17,18,6,1,2,5,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,17.4,18.4,20.6,21.6 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 Mar31-2021 12:38:53 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 12:38:55 1 1 Oxygen TZP 1s 1 1 -7.52447782 0.00085769 0.00100000 T 0.00024500 0.00066667 T 0.00085769 0.00024500 0.00091761 0.01000000 T 0.00022760 0.00666667 T Cartesian 1160.7298999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5/rA:21nTaTaTaTaTaOO1O1OOOOO1O1O1O1OOO1OO/rB:;;;;s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s4s5;s5;s2s3;s1s4;/rC:2.5383,.1918,0;-2.4699,-.0367,0;-.0705,.8789,-2.1302;-.0705,.8789,2.1302;.091,-1.9821,0;-.1507,.3575,0;4.3512,.3542,0;-4.2992,-.0198,0;1.9759,.912,-1.6756;-2.0989,.6725,1.7613;2.1861,-1.6602,0;-2.0177,-1.8714,0;-.1539,2.7155,-2.0517;-.1539,2.7155,2.0517;-.0213,.5791,-3.9537;-.0213,.5791,3.9537;.089,-1.3868,-1.8479;.089,-1.3868,1.8479;.1704,-3.8234,0;-2.0989,.6725,-1.7613;1.9759,.912,1.6756;/R:/0/N:7,8,19,13,15,14,16,11,12,9,21,20,10,17,18,6,1,2,5,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,17.4,18.4,20.6,21.6 2 2 CONVERGED -7.52447456 0.00079769 0.00100000 T 0.00021931 0.00066667 T 0.00079769 0.00021931 0.00483561 0.01000000 T 0.00131080 0.00666667 T C(S) -7 Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O 180.94799600 180.94799600 180.94799600 180.94799600 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-0.710105 -1.025926 -1.051018 -1.000742 -1.017315 -0.975283 -0.976481 -1.120363 -1.120363 -1.119306 -1.119306 -1.112772 -1.112772 -1.082060 -1.017315 -1.000742 1.52866695 -2.37267674 0.00000000 2.82248429 0.94667845 -0.30304483 -0.00000000 27.33302707 -0.00000000 -28.27970552 -133.2726 173.8018 23.9738 -194.3822 -74.8723 -204.7514 Mar31-2021 12:38:52 Nodes: 1 Procs: 1 Mar31-2021 12:38:53 Nodes: 1 Procs: 1 0 Mar31-2021 12:38:55 Nodes: 1 Procs: 1 Mar31-2021 12:38:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 12:38:56 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7 -7.52447782 -7.52447456 GEOMETRY CONVERGED