ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 19:35:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.01 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 19:35:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 0.80 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 0 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 19:35:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 0.54 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 0 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 19:35:19 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 0 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 19:35:19 Nodes: 1 Procs: 1 Mar08-2024 19:35:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 19:35:22 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 535.7139999999998 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GRAD(Rho)x 0.5412608E-15 GRAD(Rho)y -0.5652928E-16 GRAD(Rho)z -0.2424168E-14 Laplacian 0.8370279E+00 (-1/4)Del**2(Rho)) -0.2092570E+00 Diamond 0.2974110E+01 Metallicity 0.7507335E+01 Ellipticity 0.1064238E-01 Gb(Abramov) 0.4013317E+00 Vb(Abramov) -0.5934064E+00 Hb(Abramov) -0.1920747E+00 Ex_ueg -0.1087281E+00 Ec_ueg -0.1427794E-01 Delta_ex -0.1011333E+00 Delta_ec 0.1901012E-01 Delta_et -0.2652646E+00 Pxc 0.7615112E+01 Qxc -0.5319972E+01 3,-1 20 3 -1 2.795857 2.945905 11.980147 Rho 0.1346016E+00 |GRAD(Rho)| 0.5580759E-12 GRAD(Rho)x -0.1692185E-13 GRAD(Rho)y -0.5226724E-12 GRAD(Rho)z 0.1948743E-12 Laplacian 0.5733580E+00 (-1/4)Del**2(Rho)) -0.1433395E+00 Diamond 0.1018017E+01 Metallicity 0.4248846E+01 Ellipticity 0.1361106E-01 Gb(Abramov) 0.1970642E+00 Vb(Abramov) -0.2507890E+00 Hb(Abramov) -0.5372475E-01 Ex_ueg -0.5094701E-01 Ec_ueg -0.7465206E-02 Delta_ex -0.5994243E-01 Delta_ec 0.1489418E-01 Delta_et -0.1950284E+00 Pxc 0.6824595E+01 Qxc -0.4024552E+01 3,-1 21 3 -1 3.656102 1.637647 12.222861 Rho 0.2370809E+00 |GRAD(Rho)| 0.7971575E-13 GRAD(Rho)x 0.3589349E-13 GRAD(Rho)y -0.9280418E-14 GRAD(Rho)z -0.7057006E-13 Laplacian 0.8297907E+00 (-1/4)Del**2(Rho)) -0.2074477E+00 Diamond 0.2932792E+01 Metallicity 0.7541754E+01 Ellipticity 0.1153328E-01 Gb(Abramov) 0.3990517E+00 Vb(Abramov) -0.5906557E+00 Hb(Abramov) -0.1916040E+00 Ex_ueg -0.1083712E+00 Ec_ueg -0.1423756E-01 Delta_ex -0.1001575E+00 Delta_ec 0.1879295E-01 Delta_et -0.2619220E+00 Pxc 0.7611642E+01 Qxc -0.5329527E+01 3,-1 22 3 -1 4.112503 7.541875 12.380176 Rho 0.1344761E+00 |GRAD(Rho)| 0.1423624E-12 GRAD(Rho)x 0.4272238E-13 GRAD(Rho)y 0.1231771E-12 GRAD(Rho)z 0.5717746E-13 Laplacian 0.5848388E+00 (-1/4)Del**2(Rho)) -0.1462097E+00 Diamond 0.1038406E+01 Metallicity 0.4158966E+01 Ellipticity 0.1768709E-01 Gb(Abramov) 0.1988200E+00 Vb(Abramov) -0.2514303E+00 Hb(Abramov) -0.5261029E-01 Ex_ueg -0.5088367E-01 Ec_ueg -0.7457293E-02 Delta_ex -0.6114233E-01 Delta_ec 0.1521986E-01 Delta_et -0.1993111E+00 Pxc 0.6823343E+01 Qxc -0.4017272E+01 3,-1 23 3 -1 4.415796 9.067045 12.109989 Rho 0.2367070E+00 |GRAD(Rho)| 0.9524844E-15 GRAD(Rho)x 0.4663763E-17 GRAD(Rho)y -0.9494358E-15 GRAD(Rho)z 0.7600257E-16 Laplacian 0.8268353E+00 (-1/4)Del**2(Rho)) -0.2067088E+00 Diamond 0.2914389E+01 Metallicity 0.7548823E+01 Ellipticity 0.1174765E-01 Gb(Abramov) 0.3978739E+00 Vb(Abramov) -0.5890390E+00 Hb(Abramov) -0.1911651E+00 Ex_ueg -0.1081433E+00 Ec_ueg -0.1421177E-01 Delta_ex -0.9974679E-01 Delta_ec 0.1871129E-01 Delta_et -0.2606656E+00 Pxc 0.7609420E+01 Qxc -0.5330834E+01 3,-1 24 3 -1 3.214049 4.467567 11.324002 Rho 0.1581066E+00 |GRAD(Rho)| 0.2839980E-11 GRAD(Rho)x -0.1412102E-11 GRAD(Rho)y -0.2184458E-11 GRAD(Rho)z 0.1139998E-11 Laplacian 0.6619760E+00 (-1/4)Del**2(Rho)) -0.1654940E+00 Diamond 0.1434155E+01 Metallicity 0.4812316E+01 Ellipticity 0.1469326E-01 Gb(Abramov) 0.2430642E+00 Vb(Abramov) -0.3206345E+00 Hb(Abramov) -0.7757024E-01 Ex_ueg -0.6314200E-01 Ec_ueg -0.8964455E-02 Delta_ex -0.7206653E-01 Delta_ec 0.1666087E-01 Delta_et -0.2235762E+00 Pxc 0.7043596E+01 Qxc -0.4325496E+01 3,-1 25 3 -1 3.300298 5.480122 10.112716 Rho 0.2472548E+00 |GRAD(Rho)| 0.9694355E-15 GRAD(Rho)x -0.4835542E-15 GRAD(Rho)y 0.5581202E-15 GRAD(Rho)z -0.6280783E-15 Laplacian 0.8812469E+00 (-1/4)Del**2(Rho)) -0.2203117E+00 Diamond 0.3245355E+01 Metallicity 0.7616525E+01 Ellipticity 0.1173406E-01 Gb(Abramov) 0.4265428E+00 Vb(Abramov) -0.6327738E+00 Hb(Abramov) -0.2062310E+00 Ex_ueg -0.1146159E+00 Ec_ueg -0.1494206E-01 Delta_ex -0.1073815E+00 Delta_ec 0.1943099E-01 Delta_et -0.2700165E+00 Pxc 0.7670688E+01 Qxc -0.5526299E+01 3,-1 26 3 -1 3.769759 6.055780 11.515744 Rho 0.1580009E+00 |GRAD(Rho)| 0.1814710E-14 GRAD(Rho)x 0.1243614E-15 GRAD(Rho)y 0.1533089E-14 GRAD(Rho)z 0.9629884E-15 Laplacian 0.6775290E+00 (-1/4)Del**2(Rho)) -0.1693823E+00 Diamond 0.1465729E+01 Metallicity 0.4696612E+01 Ellipticity 0.9284031E-02 Gb(Abramov) 0.2455086E+00 Vb(Abramov) -0.3216350E+00 Hb(Abramov) -0.7612636E-01 Ex_ueg -0.6308575E-01 Ec_ueg -0.8957640E-02 Delta_ex -0.7373877E-01 Delta_ec 0.1703953E-01 Delta_et -0.2285986E+00 Pxc 0.7042675E+01 Qxc -0.4327513E+01 3,-1 27 3 -1 4.584340 4.968131 10.704736 Rho 0.2483205E+00 |GRAD(Rho)| 0.2744796E-14 GRAD(Rho)x 0.2005015E-14 GRAD(Rho)y -0.1596921E-14 GRAD(Rho)z -0.9816638E-15 Laplacian 0.8885929E+00 (-1/4)Del**2(Rho)) -0.2221482E+00 Diamond 0.3294966E+01 Metallicity 0.7607898E+01 Ellipticity 0.1143615E-01 Gb(Abramov) 0.4297790E+00 Vb(Abramov) -0.6374098E+00 Hb(Abramov) -0.2076308E+00 Ex_ueg -0.1152750E+00 Ec_ueg -0.1501618E-01 Delta_ex -0.1084269E+00 Delta_ec 0.1961828E-01 Delta_et -0.2728842E+00 Pxc 0.7676720E+01 Qxc -0.5526830E+01 3,-1 28 3 -1 0.921698 0.789891 11.704702 Rho 0.3290752E+00 |GRAD(Rho)| 0.7778924E-14 GRAD(Rho)x -0.2024420E-14 GRAD(Rho)y 0.3847729E-14 GRAD(Rho)z -0.6450455E-14 Laplacian -0.1733724E+01 (-1/4)Del**2(Rho)) 0.4334310E+00 Diamond 0.6269432E+01 Metallicity -0.6234360E+01 Ellipticity 0.2423941E-02 Gb(Abramov) 0.1614068E+00 Vb(Abramov) -0.7562446E+00 Hb(Abramov) -0.5948378E+00 Ex_ueg -0.1677949E+00 Ec_ueg -0.2081469E-01 Delta_ex 0.1745413E+00 Delta_ec 0.6051164E-01 Delta_et -0.1452907E+01 Pxc 0.8061369E+01 Qxc 0.2884426E+01 3,-1 29 3 -1 6.317532 8.141674 14.108718 Rho 0.3292800E+00 |GRAD(Rho)| 0.7029845E-13 GRAD(Rho)x 0.4812004E-13 GRAD(Rho)y 0.3578401E-13 GRAD(Rho)z -0.3668567E-13 Laplacian -0.1739792E+01 (-1/4)Del**2(Rho)) 0.4349480E+00 Diamond 0.6295307E+01 Metallicity -0.6219060E+01 Ellipticity 0.2552853E-02 Gb(Abramov) 0.1608626E+00 Vb(Abramov) -0.7566733E+00 Hb(Abramov) -0.5958106E+00 Ex_ueg -0.1679341E+00 Ec_ueg -0.2082985E-01 Delta_ex 0.1751976E+00 Delta_ec 0.6071874E-01 Delta_et -0.1458268E+01 Pxc 0.8062184E+01 Qxc 0.2885396E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 21 19 20 18 25 27 26 24 22 23 17 16 29 28 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.721941 1.720763 1.923505 1.894581 1.732760 1.730869 1.883410 1.887343 1.920255 1.722650 1.892879 1.720342 0.982661 0.982994 1.722019 1.720834 1.923807 1.895784 1.732822 1.730932 1.883563 1.887611 1.920385 1.722732 1.894107 1.720418 0.982890 0.983220 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo W Mo O O O O O O O O O O H H 2.2949 2.4902 2.2907 -0.7663 -0.7623 -0.6904 -0.6899 -1.0013 -0.6887 -0.7314 -0.6893 -1.0000 -0.7335 0.3383 0.3389 1.9740 2.0717 1.9725 1.9750 1.9751 1.9870 1.9871 1.9344 1.9867 1.8915 1.9874 1.9393 1.8918 0.5680 0.5678 6.1067 6.1014 6.1091 4.7536 4.7492 4.6681 4.6670 5.0406 4.6669 4.8083 4.6660 5.0325 4.8101 0.0937 0.0932 3.6244 3.3107 3.6277 0.0377 0.0381 0.0353 0.0358 0.0264 0.0352 0.0316 0.0358 0.0282 0.0315 0.0000 0.0000 0.0000 14.0260 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 Mo W Mo O O O O O O O O O O H H 3.110560 2.450936 3.113908 -0.790121 -0.789239 -0.963520 -0.957601 -1.093684 -0.961791 -0.675089 -0.957234 -1.083057 -0.674927 0.134851 0.136007 2.276913 1.974928 2.279188 -0.662646 -0.673599 -0.700150 -0.706429 -0.828271 -0.698774 -0.786815 -0.704652 -0.820202 -0.786007 0.418619 0.417894 -5.832698 1.814640 1.535452 -0.658996 -0.576491 1.333200 1.386349 -0.667971 -0.522199 -0.613077 -0.501020 1.342829 1.082659 0.464551 0.412772 -2.71619388 -2.15123018 4.56390288 5.73015794 -30.80941046 0.27902635 -5.99952346 -61.33219117 7.81519414 92.14160163 -83.4210 104.2262 -50.9953 -82.0189 -1.5185 -113.7275 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 Mar08-2024 19:35:16 Nodes: 1 Procs: 1 0 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Mar08-2024 19:35:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Mar08-2024 19:35:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 19:35:19 Nodes: 1 Procs: 1 Mar08-2024 19:35:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 19:35:22 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.17872879 -4.17906233 -4.17921764 -4.17931621 -4.17940840 -4.17950658 -4.17948012 -4.17953353 -4.17874046 -4.17936361 -4.17927400 -4.17927077 -4.17924161 -4.17926097 -4.17931410 -4.17933287 -4.17936706 -4.17938036 -4.17940955 GEOMETRY CONVERGED