ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:41:36 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 1191.1897999999994 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5/rA:22nWWWWWO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3888,5.3848,3.1056;-.5786,2.4183,6.9542;-1.5557,2.6063,3.7283;1.1585,5.078,6.482;1.8163,2.129,2.6957;3.257,1.1696,3.1342;1.5796,1.9435,.9307;2.1523,3.8789,3.1429;.386,1.443,3.637;-2.33,1.479,2.6309;.4627,6.4194,7.3875;-.4696,3.7498,2.5161;.7784,3.5995,7.7292;-.1514,3.8307,5.4708;1.121,6.1744,1.7201;-1.9007,2.6968,8.0881;-1.0876,6.3162,3.3485;.2111,.8934,7.3648;-1.6408,1.7175,5.4369;1.2977,5.9425,4.6954;-2.8131,3.808,4.0049;2.9017,5.048,6.7623;/R:/0/N:6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14,5,1,3,4,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 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.W ADF 2019 Sep08-2020 07:41:34 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep08-2020 07:41:32 1 1 Oxygen TZP 1s 1 1 -7.44523450 0.01895974 0.00100000 F 0.00740238 0.00066667 F 0.01895974 0.00740238 0.05240145 0.01000000 F 0.01208453 0.00666667 F Cartesian 1191.1897999999994 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-342.76374811 -230.34987466 -154.9098 184.3086 -31.5928 -176.7603 -23.7146 -202.6690 Sep08-2020 07:41:32 Nodes: 1 Procs: 1 Sep08-2020 07:41:32 Nodes: 1 Procs: 1 0 Sep08-2020 07:41:33 Nodes: 1 Procs: 1 Sep08-2020 07:41:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep08-2020 07:41:36 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -7.44523450 -7.44690081 -7.44744811 -7.44774289 -7.44785132 -7.44791666 -7.44793120 -7.44794680 -7.44794662 -7.44794594 -7.44794760 GEOMETRY CONVERGED