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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.W ADF 2019 Sep08-2020 06:13:02 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep08-2020 06:13:01 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep08-2020 06:13:01 1 1 Hydrogen TZP 1 1 -10.53226732 0.02650980 0.00100000 F 0.00883355 0.00066667 F 0.02650980 0.00883355 0.02803215 0.01000000 F 0.00706713 0.00666667 F Cartesian 1670.865599999998 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.258 -6.206 -6.173 -6.151 -6.131 -6.089 -6.049 -6.034 -5.962 -5.941 -2.639 -2.084 -2.015 -1.848 -1.803 -1.773 -1.624 -1.584 -1.460 -1.339 A A A A A A A A A A A A A A A A A A A A 0.00000000039129 0.00032491987984 0.00024386452602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O H 2.3904 2.5253 2.2782 2.5461 2.3806 2.3744 2.2631 -1.0384 -1.0557 -1.2181 -0.9853 -0.9917 -1.0004 -0.8085 -0.8305 -0.8229 -0.8621 -0.9977 -0.7798 -0.8437 -0.8577 -1.1786 -1.0009 -0.8163 -0.8332 -0.7815 -0.8826 -0.9733 -0.8328 -0.8271 -0.8510 0.3117 2.1282 2.1022 2.1487 2.0928 2.1317 2.1318 2.1572 1.9430 1.9411 1.9249 1.9406 1.9421 1.9401 1.9560 1.9555 1.9583 1.9587 1.9408 1.9620 1.9592 1.9543 1.9276 1.9405 1.9557 1.9541 1.8850 1.9561 1.9427 1.9552 1.9571 1.9542 0.5725 6.1028 6.0856 6.1289 6.0847 6.1034 6.1051 6.1349 5.0629 5.0803 5.2607 5.0110 5.0164 5.0268 4.8194 4.8425 4.8307 4.8685 5.0232 4.7832 4.8517 4.8717 5.2216 5.0268 4.8273 4.8471 4.8639 4.8923 4.9976 4.8456 4.8368 4.8650 0.1158 3.3499 3.2570 3.4164 3.2466 3.3558 3.3604 3.4173 0.0325 0.0343 0.0325 0.0337 0.0332 0.0335 0.0332 0.0324 0.0338 0.0349 0.0337 0.0346 0.0328 0.0316 0.0294 0.0335 0.0332 0.0320 0.0326 0.0342 0.0331 0.0321 0.0332 0.0318 0.0000 14.0287 14.0299 14.0278 14.0298 14.0284 14.0283 14.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O H 2.448785 2.505264 2.422840 2.437734 2.444046 2.435519 2.415077 -1.015822 -1.013746 -1.097764 -0.971466 -0.985617 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-34.1631 -286.8679 Sep08-2020 06:13:00 Nodes: 1 Procs: 1 Sep08-2020 06:13:01 Nodes: 1 Procs: 1 0 Sep08-2020 06:13:01 Nodes: 1 Procs: 1 Sep08-2020 06:13:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 06:13:02 Nodes: 1 Procs: 1 Sep08-2020 06:13:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep08-2020 06:13:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -10.53226732 -10.53517945 -10.53710146 -10.53822832 -10.53952841 -10.54038110 -10.54074097 -10.54135740 -10.54148692 -10.54176521 -10.54189817 -10.54202647 -10.54209108 -10.54210372 -10.54213555 -10.54215118 -10.54220033 GEOMETRY CONVERGED