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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 Apr01-2021 11:50:17 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr01-2021 11:50:16 1 1 Tantalum TZP 4d 1 1 -12.47575936 0.45309435 0.00100000 F 0.15887126 0.00066667 F 0.45309435 0.15887126 0.22073355 0.01000000 F 0.06689365 0.00666667 F Cartesian 2257.4622000000004 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1.876257 -0.871855 -0.694007 -0.925370 -0.933955 1.927102 1.876231 -0.932104 -0.872516 1.793563 -0.929163 -0.928168 1.872703 1.927132 -0.846715 -0.867458 -0.932104 -0.941655 -0.872479 1.872640 -0.872054 -0.693870 -0.929118 -0.928214 1.915152 -0.839054 -0.933911 -0.868800 -0.925339 -0.933999 -117.75461667 -140.03719647 -265.80514611 322.69016384 817.51708711 -662.25512518 -1176.17148505 528.03517398 -1356.15667101 -1345.55226110 -285.0661 310.0109 -20.3237 -320.6335 -45.8258 -361.8383 Apr01-2021 11:50:15 Nodes: 1 Procs: 1 Apr01-2021 11:50:16 Nodes: 1 Procs: 1 0 Apr01-2021 11:50:17 Nodes: 1 Procs: 1 Apr01-2021 11:50:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr01-2021 11:50:19 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6 -12.47575936 -13.03313149 -13.18330386 -13.22630951 -13.24814142 -13.28774983 -13.29177291 -13.29559629 -13.29608511 -13.29671404 -13.29705107 -13.29716134 -13.29725423 -13.29728905 -13.29730255 -13.29731154 GEOMETRY CONVERGED