ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 07:33:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 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 07:33:31 Nodes: 1 Procs: 1 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 07:33:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.82 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 07:33:31 Nodes: 1 Procs: 1 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 0 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 07:33:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 07:33:31 Nodes: 1 Procs: 1 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 0 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Mar08-2024 07:33:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 07:33:34 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 07:33:31 Nodes: 1 Procs: 1 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 0 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Mar08-2024 07:33:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 07:33:34 Nodes: 1 Procs: 1 Mar08-2024 07:33:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 07:33:37 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 623.6140000000001 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0.3292829E+01 Metallicity 0.7582751E+01 Ellipticity 0.1371339E-01 Gb(Abramov) 0.4292838E+00 Vb(Abramov) -0.6361935E+00 Hb(Abramov) -0.2069098E+00 Ex_ueg -0.1150636E+00 Ec_ueg -0.1499241E-01 Delta_ex -0.1084979E+00 Delta_ec 0.1964613E-01 Delta_et -0.2732596E+00 Pxc 0.7674789E+01 Qxc -0.5522608E+01 3,-1 19 3 -1 3.973965 8.646684 13.617480 Rho 0.2160639E+00 |GRAD(Rho)| 0.5623374E-14 GRAD(Rho)x -0.5591122E-14 GRAD(Rho)y -0.1175275E-15 GRAD(Rho)z -0.5898060E-15 Laplacian 0.7731412E+00 (-1/4)Del**2(Rho)) -0.1932853E+00 Diamond 0.2420985E+01 Metallicity 0.6934120E+01 Ellipticity 0.1166912E-01 Gb(Abramov) 0.3522341E+00 Vb(Abramov) -0.5111829E+00 Hb(Abramov) -0.1589488E+00 Ex_ueg -0.9575497E-01 Ec_ueg -0.1280020E-01 Delta_ex -0.9096694E-01 Delta_ec 0.1773020E-01 Delta_et -0.2448421E+00 Pxc 0.7480743E+01 Qxc -0.5130622E+01 3,-1 20 3 -1 3.981692 9.153580 12.174607 Rho 0.2163175E+00 |GRAD(Rho)| 0.7001224E-14 GRAD(Rho)x -0.6778351E-14 GRAD(Rho)y 0.1213710E-14 GRAD(Rho)z -0.1264126E-14 Laplacian 0.7754398E+00 (-1/4)Del**2(Rho)) -0.1938600E+00 Diamond 0.2433258E+01 Metallicity 0.6927097E+01 Ellipticity 0.1049078E-01 Gb(Abramov) 0.3530544E+00 Vb(Abramov) -0.5122489E+00 Hb(Abramov) -0.1591945E+00 Ex_ueg -0.9590488E-01 Ec_ueg -0.1281740E-01 Delta_ex -0.9127506E-01 Delta_ec 0.1779501E-01 Delta_et -0.2458243E+00 Pxc 0.7482399E+01 Qxc -0.5129251E+01 3,-1 21 3 -1 3.545100 1.455626 12.162835 Rho 0.2472137E+00 |GRAD(Rho)| 0.1536193E-14 GRAD(Rho)x 0.1503572E-14 GRAD(Rho)y -0.1400789E-15 GRAD(Rho)z 0.2820281E-15 Laplacian 0.8827763E+00 (-1/4)Del**2(Rho)) -0.2206941E+00 Diamond 0.3247366E+01 Metallicity 0.7601224E+01 Ellipticity 0.1493877E-01 Gb(Abramov) 0.4267202E+00 Vb(Abramov) -0.6327463E+00 Hb(Abramov) -0.2060261E+00 Ex_ueg -0.1145905E+00 Ec_ueg -0.1493920E-01 Delta_ex -0.1075479E+00 Delta_ec 0.1943854E-01 Delta_et -0.2699966E+00 Pxc 0.7670455E+01 Qxc -0.5532715E+01 3,-1 22 3 -1 3.424676 4.404756 11.416520 Rho 0.1488875E+00 |GRAD(Rho)| 0.1822043E-12 GRAD(Rho)x 0.8889450E-13 GRAD(Rho)y 0.1478013E-12 GRAD(Rho)z -0.5874473E-13 Laplacian 0.6411116E+00 (-1/4)Del**2(Rho)) -0.1602779E+00 Diamond 0.1294911E+01 Metallicity 0.4495486E+01 Ellipticity 0.1374761E-01 Gb(Abramov) 0.2269398E+00 Vb(Abramov) -0.2936017E+00 Hb(Abramov) -0.6666188E-01 Ex_ueg -0.5828133E-01 Ec_ueg -0.8372337E-02 Delta_ex -0.6879660E-01 Delta_ec 0.1642701E-01 Delta_et -0.2187462E+00 Pxc 0.6961178E+01 Qxc -0.4188017E+01 3,-1 23 3 -1 5.249220 8.553995 12.779436 Rho 0.2165143E+00 |GRAD(Rho)| 0.2862317E-14 GRAD(Rho)x -0.2801795E-14 GRAD(Rho)y -0.2717180E-15 GRAD(Rho)z -0.5186230E-15 Laplacian 0.7770782E+00 (-1/4)Del**2(Rho)) -0.1942695E+00 Diamond 0.2441432E+01 Metallicity 0.6922974E+01 Ellipticity 0.1085208E-01 Gb(Abramov) 0.3536669E+00 Vb(Abramov) -0.5130642E+00 Hb(Abramov) -0.1593973E+00 Ex_ueg -0.9602120E-01 Ec_ueg -0.1283074E-01 Delta_ex -0.9149157E-01 Delta_ec 0.1783202E-01 Delta_et -0.2463652E+00 Pxc 0.7483682E+01 Qxc -0.5130746E+01 3,-1 24 3 -1 3.693566 5.402756 10.195480 Rho 0.2439886E+00 |GRAD(Rho)| 0.5960411E-15 GRAD(Rho)x -0.2662529E-15 GRAD(Rho)y 0.2359224E-15 GRAD(Rho)z -0.4782416E-15 Laplacian 0.8726969E+00 (-1/4)Del**2(Rho)) -0.2181742E+00 Diamond 0.3160126E+01 Metallicity 0.7522560E+01 Ellipticity 0.1173565E-01 Gb(Abramov) 0.4189876E+00 Vb(Abramov) -0.6198010E+00 Hb(Abramov) -0.2008134E+00 Ex_ueg -0.1126016E+00 Ec_ueg -0.1471527E-01 Delta_ex -0.1059563E+00 Delta_ec 0.1929394E-01 Delta_et -0.2678894E+00 Pxc 0.7652022E+01 Qxc -0.5491688E+01 3,-1 25 3 -1 3.855329 6.002104 11.639903 Rho 0.1754520E+00 |GRAD(Rho)| 0.6594839E-15 GRAD(Rho)x -0.1473227E-15 GRAD(Rho)y 0.6337704E-15 GRAD(Rho)z -0.1074715E-15 Laplacian 0.7270445E+00 (-1/4)Del**2(Rho)) -0.1817611E+00 Diamond 0.1770413E+01 Metallicity 0.5211739E+01 Ellipticity 0.6498258E-02 Gb(Abramov) 0.2790560E+00 Vb(Abramov) -0.3763509E+00 Hb(Abramov) -0.9729487E-01 Ex_ueg -0.7254310E-01 Ec_ueg -0.1009226E-01 Delta_ex -0.8111136E-01 Delta_ec 0.1760876E-01 Delta_et -0.2387086E+00 Pxc 0.7187995E+01 Qxc -0.4606308E+01 3,-1 26 3 -1 4.874272 4.970423 11.031441 Rho 0.2450576E+00 |GRAD(Rho)| 0.1152982E-13 GRAD(Rho)x -0.1058994E-13 GRAD(Rho)y 0.4147426E-14 GRAD(Rho)z 0.1894359E-14 Laplacian 0.8799502E+00 (-1/4)Del**2(Rho)) -0.2199876E+00 Diamond 0.3208777E+01 Metallicity 0.7515110E+01 Ellipticity 0.1105385E-01 Gb(Abramov) 0.4221968E+00 Vb(Abramov) -0.6244061E+00 Hb(Abramov) -0.2022093E+00 Ex_ueg -0.1132598E+00 Ec_ueg -0.1478943E-01 Delta_ex -0.1069880E+00 Delta_ec 0.1948046E-01 Delta_et -0.2707486E+00 Pxc 0.7658161E+01 Qxc -0.5492068E+01 3,-1 27 3 -1 0.710811 0.986605 11.609577 Rho 0.3296422E+00 |GRAD(Rho)| 0.2963906E-13 GRAD(Rho)x 0.1343599E-13 GRAD(Rho)y 0.2607866E-13 GRAD(Rho)z -0.4225087E-14 Laplacian -0.1759643E+01 (-1/4)Del**2(Rho)) 0.4399108E+00 Diamond 0.6337122E+01 Metallicity -0.6160177E+01 Ellipticity 0.2416046E-02 Gb(Abramov) 0.1583809E+00 Vb(Abramov) -0.7566725E+00 Hb(Abramov) -0.5982916E+00 Ex_ueg -0.1681804E+00 Ec_ueg -0.2085668E-01 Delta_ex 0.1774069E+00 Delta_ec 0.6117257E-01 Delta_et -0.1470719E+01 Pxc 0.8063625E+01 Qxc 0.2900105E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 18 16 15 24 26 25 22 17 20 23 19 27 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.732506 1.731194 1.894733 1.887755 1.737791 1.735882 1.847974 1.906622 1.986462 1.757679 1.757222 1.758133 0.981297 1.732574 1.731256 1.894909 1.888981 1.737845 1.735937 1.848236 1.906816 1.986647 1.757772 1.757318 1.758242 0.981524 21 21 23 23 21 21 22 23 23 21 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W W Mo O O O O O O O O O O H 2.4531 2.4717 2.0651 -0.7893 -0.7849 -0.7704 -0.7701 -1.0111 -0.8063 -0.8044 -0.8033 -1.0356 -0.7607 0.3463 2.0881 2.0709 1.9947 1.9712 1.9717 1.9726 1.9727 1.9364 1.9686 1.9691 1.9692 1.9323 1.8883 0.5607 6.1108 6.1111 6.1933 4.7814 4.7761 4.7603 4.7594 5.0466 4.8082 4.8058 4.8046 5.0739 4.8393 0.0930 3.3224 3.3201 3.7469 0.0368 0.0371 0.0375 0.0380 0.0282 0.0295 0.0296 0.0295 0.0294 0.0332 0.0000 14.0256 14.0262 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 W W Mo O O O O O O O O O O H 2.450660 2.439026 3.047570 -0.817257 -0.814040 -0.798472 -0.794299 -1.096217 -1.090783 -1.088626 -1.087179 -0.954759 -0.537839 0.142215 1.948133 1.961376 2.278122 -0.697773 -0.696102 -0.664446 -0.676314 -0.864558 -0.875169 -0.872004 -0.871136 -0.696082 -0.705013 0.430966 0.091208 2.176792 2.570678 -0.757556 -0.729293 -0.210559 -0.201736 -1.057385 -0.936578 -0.950524 -0.933929 -0.225251 -0.291993 0.456126 -26.94798699 -39.59916441 -59.99173133 76.76780349 318.78523914 -210.34238927 -369.10740898 73.62963933 -551.93208097 -392.41487847 -85.5469 106.1298 -42.7380 -90.7503 -3.1306 -116.0360 Mar08-2024 07:33:31 Nodes: 1 Procs: 1 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 0 Mar08-2024 07:33:32 Nodes: 1 Procs: 1 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 07:33:33 Nodes: 1 Procs: 1 Mar08-2024 07:33:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 07:33:34 Nodes: 1 Procs: 1 Mar08-2024 07:33:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 07:33:37 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -4.24961708 -4.26122789 -4.26359402 -4.26415507 -4.26429371 -4.26432647 -4.26436975 -4.26442811 -4.26451384 -4.26458058 -4.26457486 -4.26452403 -4.26435982 -4.26438858 -4.26444654 -4.26444906 -4.26444666 -4.26447056 -4.26442712 -4.26432768 -4.26434290 -4.26424491 GEOMETRY CONVERGED