ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct25-2023 17:10:01 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 511.81159999999994 AuxInfo=1/1/N:13;14;4;11;6;18;9;15;17;1;2;5;8;10;12;16;21/rA:24nO1O1HMoO1OHO1OO1OO1MoMoOO1OOHHO1HHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;/rC:6.6738,-8.2793,-.1863;4.3544,-3.743,-1.5119;5.3083,-5.9224,-3.8172;1.2482,-6.8268,-3.8913;1.5966,-5.1483,-4.4519;2.943,-7.2987,-5.0283;.47,-5.3162,-2.0811;-.0133,-7.4831,-4.9161;1.7934,-8.4675,-2.8967;2.9902,-5.9969,-2.3609;4.7536,-5.4171,-4.4763;1.5645,-3.572,-2.0124;3.0779,-4.2238,-2.6787;5.4261,-7.4162,-1.1;3.4864,-3.0021,-4.2047;4.0495,-8.5458,-1.2845;5.0318,-5.8482,-.0345;.1273,-6.2012,-2.356;4.0406,-3.5517,-4.8011;2.6174,-8.3671,-2.34;6.1173,-6.9776,-2.6906;4.749,-5.0497,-.5975;4.0661,-6.1255,-4.7207;3.2601,-8.1553,-4.6798;/R:/0/N:4,6,9,18,5,8;14,17,1,16,21;13,15,2,10,12;11/E:(2,3,4)(5,6);2*(3,4,5);/CRV:5.1,6.1;2*3.1,4.1,5.1; 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.O ADF 2019 Oct25-2023 17:10:00 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct25-2023 17:10:00 1 1 Hydrogen TZP t21.Mo ADF 2019 Oct25-2023 17:09:59 1 1 Molybdenum TZP 3d 1 1 -6.31684153 0.01561450 0.00100000 F 0.00560585 0.00066667 F 0.01561450 0.00560585 0.01248390 0.01000000 F 0.00477290 0.00666667 T Cartesian 511.81159999999994 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