ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:57:23 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 1.65 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 12:57:23 Nodes: 1 Procs: 1 Jun19-2024 12:57:25 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:57:28 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.83 0.05 2.89 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 12:57:23 Nodes: 1 Procs: 1 Jun19-2024 12:57:25 Nodes: 1 Procs: 1 0 Jun19-2024 12:57:28 Nodes: 1 Procs: 1 Jun19-2024 12:57:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:57:34 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.59 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 Jun19-2024 12:57:23 Nodes: 1 Procs: 1 Jun19-2024 12:57:25 Nodes: 1 Procs: 1 0 Jun19-2024 12:57:28 Nodes: 1 Procs: 1 Jun19-2024 12:57:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:57:34 Nodes: 1 Procs: 1 Jun19-2024 12:57:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:57:40 Arsenic (TZP, 3p frozen) c10-37 c10-37 c10-37 c10-37 c10-37 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.02 1.20 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 Jun19-2024 12:57:23 Nodes: 1 Procs: 1 Jun19-2024 12:57:25 Nodes: 1 Procs: 1 0 Jun19-2024 12:57:28 Nodes: 1 Procs: 1 Jun19-2024 12:57:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:57:34 Nodes: 1 Procs: 1 Jun19-2024 12:57:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:57:40 Nodes: 1 Procs: 1 Jun19-2024 12:57:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:57:44 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1289.433899999999 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-2.454494 0.180719 -0.436581 3.091674 4.978750 -0.350193 -0.980520 0.728694 1.721233 1.293412 0.792136 -2.742712 -0.521211 0.943288 2.274024 -0.778171 -2.657433 -1.372198 -0.184459 -2.756187 2.127325 0.095658 3.392388 -0.431177 -0.200136 0.113804 0.117506 1.521150 1 3 -3 -2.992445 2.475615 1.813821 Rho 0.3191950E+03 3,-3 2 3 -3 2.738832 1.280504 -0.556276 Rho 0.3188319E+03 3,-3 3 3 -3 1.281931 -4.213578 0.415027 Rho 0.3190671E+03 3,-3 4 3 -3 -1.508853 0.177405 0.860248 Rho 0.3189732E+03 3,-3 5 3 -3 1.549812 3.966359 -0.896755 Rho 0.3190997E+03 3,-3 6 3 -3 -3.803243 3.297731 -0.719985 Rho 0.3191810E+03 3,-3 7 3 -3 3.764346 -0.627437 1.515621 Rho 0.3192062E+03 3,-3 8 3 -3 -1.042919 -2.449419 0.135595 Rho 0.3187672E+03 3,-3 9 3 -3 0.468951 -3.239892 -2.233032 Rho 0.3190701E+03 3,-3 10 3 -3 -1.081527 2.647166 -0.513528 Rho 0.3188206E+03 3,-3 11 3 -3 -3.545685 0.526109 -0.458851 Rho 0.3189112E+03 3,-3 12 3 -3 1.086600 -0.771435 0.351751 Rho 0.3189602E+03 3,-3 13 3 -3 -3.890041 -2.172569 0.872080 Rho 0.3190697E+03 3,-3 14 3 -3 -3.010043 -1.844607 -1.899380 Rho 0.3190666E+03 3,-3 15 3 -3 2.723409 -1.998695 -0.974237 Rho 0.3189159E+03 3,-3 16 3 -3 0.679919 1.649313 -2.454494 Rho 0.3190856E+03 3,-3 17 3 -3 0.180719 -0.436581 3.091674 Rho 0.3192162E+03 3,-3 18 3 -3 4.978750 -0.350193 -0.980520 Rho 0.3191823E+03 3,-3 19 3 -3 0.728694 1.721233 1.293412 Rho 0.3190207E+03 3,-3 20 3 -3 0.792136 -2.742712 -0.521211 Rho 0.3882648E+07 3,-3 21 3 -3 0.943288 2.274024 -0.778171 Rho 0.3882647E+07 3,-3 22 3 -3 -2.657433 -1.372198 -0.184459 Rho 0.3882648E+07 3,-3 23 3 -3 -2.756187 2.127325 0.095658 Rho 0.4361417E+07 3,-3 24 3 -3 3.392388 -0.431177 -0.200136 Rho 0.4361417E+07 3,-3 25 3 -3 0.113804 0.117506 1.521150 Rho 0.4276096E+05 3,-3 26 3 +1 -2.451970 0.606088 0.232226 Rho 0.3281932E-01 |GRAD(Rho)| 0.9158898E-13 GRAD(Rho)x 0.2004456E-13 GRAD(Rho)y -0.8802598E-13 GRAD(Rho)z -0.1543318E-13 Laplacian 0.1329663E+00 (-1/4)Del**2(Rho)) -0.3324157E-01 Diamond 0.2483866E-01 Metallicity 0.1743496E+01 Ellipticity -0.5496380E+01 Gb(Abramov) 0.3182047E-01 Vb(Abramov) -0.3039937E-01 Hb(Abramov) 0.1421098E-02 Ex_ueg -0.7760527E-02 Ec_ueg -0.1489927E-02 Delta_ex -0.8863692E-02 Delta_ec 0.2193660E-02 Delta_et -0.2066383E-01 Pxc 0.5208662E+01 Qxc -0.4040595E+01 3,+1 27 3 -1 -3.110234 -0.368521 -0.316563 Rho 0.9025217E-01 |GRAD(Rho)| 0.5621010E-10 GRAD(Rho)x 0.2287287E-10 GRAD(Rho)y -0.5090788E-10 GRAD(Rho)z 0.6692895E-11 Laplacian 0.3800043E+00 (-1/4)Del**2(Rho)) -0.9500107E-01 Diamond 0.4334154E+00 Metallicity 0.3292968E+01 Ellipticity 0.3587457E-01 Gb(Abramov) 0.1154733E+00 Vb(Abramov) -0.1359455E+00 Hb(Abramov) -0.2047222E-01 Ex_ueg -0.2989936E-01 Ec_ueg -0.4738449E-02 Delta_ex -0.3647526E-01 Delta_ec 0.1138996E-01 Delta_et -0.1391139E+00 Pxc 0.6309948E+01 Qxc -0.3202405E+01 3,-1 28 3 -1 -3.168574 1.264253 -0.193456 Rho 0.1731427E+00 |GRAD(Rho)| 0.1724779E-13 GRAD(Rho)x 0.6382942E-14 GRAD(Rho)y 0.1499568E-13 GRAD(Rho)z 0.5645698E-14 Laplacian 0.6502659E+00 (-1/4)Del**2(Rho)) -0.1625665E+00 Diamond 0.1568684E+01 Metallicity 0.5699838E+01 Ellipticity 0.5158737E-01 Gb(Abramov) 0.2628114E+00 Vb(Abramov) -0.3630564E+00 Hb(Abramov) -0.1002449E+00 Ex_ueg -0.7127283E-01 Ec_ueg -0.9941091E-02 Delta_ex -0.7238903E-01 Delta_ec 0.1595406E-01 Delta_et -0.2163911E+00 Pxc 0.7169518E+01 Qxc -0.4537342E+01 3,-1 29 3 +1 -0.668751 1.461803 0.423197 Rho 0.1096160E-01 |GRAD(Rho)| 0.7671132E-16 GRAD(Rho)x -0.4766943E-16 GRAD(Rho)y 0.4015087E-16 GRAD(Rho)z 0.4472314E-16 Laplacian 0.4442493E-01 (-1/4)Del**2(Rho)) -0.1110623E-01 Diamond 0.1363718E-02 Metallicity 0.8390283E+00 Ellipticity -0.1299959E+01 Gb(Abramov) 0.8957230E-02 Vb(Abramov) -0.6808226E-02 Hb(Abramov) 0.2149004E-02 Ex_ueg -0.1798390E-02 Ec_ueg -0.4118477E-03 Delta_ex -0.2064289E-02 Delta_ec 0.4551236E-03 Delta_et -0.3435288E-02 Pxc 0.4366638E+01 Qxc -0.4535667E+01 3,+1 30 3 -1 -3.320852 -1.803775 0.382025 Rho 0.2022381E+00 |GRAD(Rho)| 0.7688378E-15 GRAD(Rho)x -0.5448116E-15 GRAD(Rho)y -0.3577325E-15 GRAD(Rho)z 0.4078226E-15 Laplacian 0.7413349E+00 (-1/4)Del**2(Rho)) -0.1853337E+00 Diamond 0.2148423E+01 Metallicity 0.6476948E+01 Ellipticity 0.1217074E-01 Gb(Abramov) 0.3236220E+00 Vb(Abramov) -0.4619103E+00 Hb(Abramov) -0.1382883E+00 Ex_ueg -0.8767366E-01 Ec_ueg -0.1186793E-01 Delta_ex -0.8578642E-01 Delta_ec 0.1736961E-01 Delta_et -0.2389200E+00 Pxc 0.7387442E+01 Qxc -0.4938881E+01 3,-1 31 3 -1 -2.847192 -1.624328 -1.106510 Rho 0.2004577E+00 |GRAD(Rho)| 0.2975857E-14 GRAD(Rho)x 0.7934463E-15 GRAD(Rho)y 0.7525447E-15 GRAD(Rho)z 0.2767643E-14 Laplacian 0.7520404E+00 (-1/4)Del**2(Rho)) -0.1880101E+00 Diamond 0.2153895E+01 Metallicity 0.6291344E+01 Ellipticity 0.1711797E-01 Gb(Abramov) 0.3224794E+00 Vb(Abramov) -0.4569487E+00 Hb(Abramov) -0.1344693E+00 Ex_ueg -0.8664607E-01 Ec_ueg -0.1174865E-01 Delta_ex -0.8681195E-01 Delta_ec 0.1763279E-01 Delta_et -0.2422615E+00 Pxc 0.7374978E+01 Qxc -0.4923325E+01 3,-1 32 3 -1 -1.794035 -1.935420 -0.021507 Rho 0.1300650E+00 |GRAD(Rho)| 0.4002264E-15 GRAD(Rho)x -0.2575793E-15 GRAD(Rho)y 0.2889263E-15 GRAD(Rho)z -0.1017625E-15 Laplacian 0.5470273E+00 (-1/4)Del**2(Rho)) -0.1367568E+00 Diamond 0.9553944E+00 Metallicity 0.4206021E+01 Ellipticity 0.4964141E-02 Gb(Abramov) 0.1870382E+00 Vb(Abramov) -0.2373196E+00 Hb(Abramov) -0.5028140E-01 Ex_ueg -0.4867047E-01 Ec_ueg -0.7179877E-02 Delta_ex -0.5699846E-01 Delta_ec 0.1482946E-01 Delta_et -0.1940639E+00 Pxc 0.6778733E+01 Qxc -0.3843596E+01 3,-1 33 3 -1 -2.036546 -0.581180 0.367647 Rho 0.7335761E-01 |GRAD(Rho)| 0.7888671E-16 GRAD(Rho)x -0.3845530E-16 GRAD(Rho)y -0.6799303E-16 GRAD(Rho)z 0.1101143E-16 Laplacian 0.3183436E+00 (-1/4)Del**2(Rho)) -0.7958591E-01 Diamond 0.2765678E+00 Metallicity 0.2782652E+01 Ellipticity 0.1188481E+00 Gb(Abramov) 0.8996726E-01 Vb(Abramov) -0.1003486E+00 Hb(Abramov) -0.1038135E-01 Ex_ueg -0.2268012E-01 Ec_ueg -0.3741793E-02 Delta_ex -0.2902187E-01 Delta_ec 0.9679636E-02 Delta_et -0.1125957E+00 Pxc 0.6061296E+01 Qxc -0.2998240E+01 3,-1 34 3 +1 1.450519 0.717490 0.175787 Rho 0.1206533E-01 |GRAD(Rho)| 0.2982722E-13 GRAD(Rho)x 0.2030929E-13 GRAD(Rho)y 0.9046869E-14 GRAD(Rho)z -0.1988341E-13 Laplacian 0.4698106E-01 (-1/4)Del**2(Rho)) -0.1174526E-01 Diamond 0.1426412E-02 Metallicity 0.9309418E+00 Ellipticity -0.1232669E+01 Gb(Abramov) 0.9652536E-02 Vb(Abramov) -0.7559807E-02 Hb(Abramov) 0.2092728E-02 Ex_ueg -0.2043796E-02 Ec_ueg -0.4625858E-03 Delta_ex -0.2177741E-02 Delta_ec 0.3689688E-03 Delta_et -0.2954873E-02 Pxc 0.4418198E+01 Qxc -0.5902235E+01 3,+1 35 3 -1 -1.854933 2.395461 -0.225219 Rho 0.1738034E+00 |GRAD(Rho)| 0.4591551E-14 GRAD(Rho)x -0.4204970E-14 GRAD(Rho)y -0.1277041E-14 GRAD(Rho)z 0.1330316E-14 Laplacian 0.7031792E+00 (-1/4)Del**2(Rho)) -0.1757948E+00 Diamond 0.1682287E+01 Metallicity 0.5304495E+01 Ellipticity 0.3171872E-01 Gb(Abramov) 0.2726137E+00 Vb(Abramov) -0.3694325E+00 Hb(Abramov) -0.9681885E-01 Ex_ueg -0.7163566E-01 Ec_ueg -0.9984306E-02 Delta_ex -0.7817554E-01 Delta_ec 0.1691635E-01 Delta_et -0.2286380E+00 Pxc 0.7174826E+01 Qxc -0.4621300E+01 3,-1 36 3 +1 -0.509826 -1.121481 0.594755 Rho 0.1285634E-01 |GRAD(Rho)| 0.5638114E-17 GRAD(Rho)x -0.5447454E-17 GRAD(Rho)y -0.6038286E-18 GRAD(Rho)z 0.1322483E-17 Laplacian 0.4959596E-01 (-1/4)Del**2(Rho)) -0.1239899E-01 Diamond 0.2043047E-02 Metallicity 0.9803071E+00 Ellipticity -0.1484187E+01 Gb(Abramov) 0.1029180E-01 Vb(Abramov) -0.8184603E-02 Hb(Abramov) 0.2107194E-02 Ex_ueg -0.2224375E-02 Ec_ueg -0.4992433E-03 Delta_ex -0.2445436E-02 Delta_ec 0.5772023E-03 Delta_et -0.4450580E-02 Pxc 0.4455492E+01 Qxc -0.4236706E+01 3,+1 37 3 -1 -0.665876 0.140325 1.200086 Rho 0.1640010E+00 |GRAD(Rho)| 0.1670536E-12 GRAD(Rho)x 0.1537659E-12 GRAD(Rho)y -0.1049399E-14 GRAD(Rho)z 0.6528285E-13 Laplacian 0.3989021E+00 (-1/4)Del**2(Rho)) -0.9972552E-01 Diamond 0.9191988E+00 Metallicity 0.8488374E+01 Ellipticity 0.1985654E-01 Gb(Abramov) 0.2075683E+00 Vb(Abramov) -0.3154110E+00 Hb(Abramov) -0.1078427E+00 Ex_ueg -0.6630004E-01 Ec_ueg -0.9345724E-02 Delta_ex -0.4396540E-01 Delta_ec 0.1020212E-01 Delta_et -0.1382120E+00 Pxc 0.7094158E+01 Qxc -0.4309440E+01 3,-1 38 3 -1 -2.092170 1.128294 0.488581 Rho 0.4225497E-01 |GRAD(Rho)| 0.1269011E-12 GRAD(Rho)x 0.8399276E-13 GRAD(Rho)y 0.7053632E-13 GRAD(Rho)z -0.6382574E-13 Laplacian 0.1660155E+00 (-1/4)Del**2(Rho)) -0.4150387E-01 Diamond 0.6479969E-01 Metallicity 0.2127784E+01 Ellipticity 0.7826310E-01 Gb(Abramov) 0.4238779E-01 Vb(Abramov) -0.4327171E-01 Hb(Abramov) -0.8839213E-03 Ex_ueg -0.1086981E-01 Ec_ueg -0.1991456E-02 Delta_ex -0.1298579E-01 Delta_ec 0.4745879E-02 Delta_et -0.4783427E-01 Pxc 0.5458223E+01 Qxc -0.2736225E+01 3,-1 39 3 -1 -0.181725 -2.576566 -0.179315 Rho 0.1287311E+00 |GRAD(Rho)| 0.4586003E-13 GRAD(Rho)x -0.3573574E-13 GRAD(Rho)y -0.2785477E-13 GRAD(Rho)z -0.7085986E-14 Laplacian 0.5421384E+00 (-1/4)Del**2(Rho)) -0.1355346E+00 Diamond 0.9364654E+00 Metallicity 0.4171660E+01 Ellipticity 0.9993036E-02 Gb(Abramov) 0.1845904E+00 Vb(Abramov) -0.2336463E+00 Hb(Abramov) -0.4905584E-01 Ex_ueg -0.4800610E-01 Ec_ueg -0.7096244E-02 Delta_ex -0.5636537E-01 Delta_ec 0.1476021E-01 Delta_et -0.1928695E+00 Pxc 0.6765002E+01 Qxc -0.3818739E+01 3,-1 40 3 -1 -0.123856 2.459470 -0.628479 Rho 0.9611035E-01 |GRAD(Rho)| 0.1455820E-15 GRAD(Rho)x 0.1312833E-15 GRAD(Rho)y -0.4804710E-16 GRAD(Rho)z -0.4062370E-16 Laplacian 0.4234199E+00 (-1/4)Del**2(Rho)) -0.1058550E+00 Diamond 0.5270071E+00 Metallicity 0.3281901E+01 Ellipticity 0.2224642E-01 Gb(Abramov) 0.1284709E+00 Vb(Abramov) -0.1510869E+00 Hb(Abramov) -0.2261594E-01 Ex_ueg -0.3251462E-01 Ec_ueg -0.5090039E-02 Delta_ex -0.4133597E-01 Delta_ec 0.1271540E-01 Delta_et -0.1576159E+00 Pxc 0.6387891E+01 Qxc -0.3250860E+01 3,-1 41 3 -1 0.409009 0.889216 1.406525 Rho 0.1721683E+00 |GRAD(Rho)| 0.3232994E-12 GRAD(Rho)x 0.2937546E-12 GRAD(Rho)y 0.1019740E-12 GRAD(Rho)z 0.8849865E-13 Laplacian 0.4347045E+00 (-1/4)Del**2(Rho)) -0.1086761E+00 Diamond 0.1042062E+01 Metallicity 0.8446451E+01 Ellipticity 0.1670765E-01 Gb(Abramov) 0.2254387E+00 Vb(Abramov) -0.3422012E+00 Hb(Abramov) -0.1167625E+00 Ex_ueg -0.7073850E-01 Ec_ueg -0.9877397E-02 Delta_ex -0.4832792E-01 Delta_ec 0.1068800E-01 Delta_et -0.1448919E+00 Pxc 0.7161655E+01 Qxc -0.4521698E+01 3,-1 42 3 -1 0.577345 -0.316429 0.960455 Rho 0.1605133E+00 |GRAD(Rho)| 0.1153041E-13 GRAD(Rho)x -0.3519754E-14 GRAD(Rho)y 0.9011888E-14 GRAD(Rho)z 0.6272760E-14 Laplacian 0.3899575E+00 (-1/4)Del**2(Rho)) -0.9748936E-01 Diamond 0.8747878E+00 Metallicity 0.8377500E+01 Ellipticity 0.2566681E-01 Gb(Abramov) 0.2011124E+00 Vb(Abramov) -0.3047355E+00 Hb(Abramov) -0.1036231E+00 Ex_ueg -0.6442679E-01 Ec_ueg -0.9119880E-02 Delta_ex -0.4274391E-01 Delta_ec 0.1001264E-01 Delta_et -0.1352213E+00 Pxc 0.7064434E+01 Qxc -0.4268994E+01 3,-1 43 3 -1 2.198500 -0.591562 0.100022 Rho 0.4677818E-01 |GRAD(Rho)| 0.2170766E-14 GRAD(Rho)x 0.4716665E-15 GRAD(Rho)y -0.1629715E-14 GRAD(Rho)z -0.1354173E-14 Laplacian 0.1858617E+00 (-1/4)Del**2(Rho)) -0.4646542E-01 Diamond 0.8408601E-01 Metallicity 0.2251622E+01 Ellipticity 0.5780643E-01 Gb(Abramov) 0.4841404E-01 Vb(Abramov) -0.5036266E-01 Hb(Abramov) -0.1948619E-02 Ex_ueg -0.1244828E-01 Ec_ueg -0.2237573E-02 Delta_ex -0.1495185E-01 Delta_ec 0.5374504E-02 Delta_et -0.5565281E-01 Pxc 0.5563298E+01 Qxc -0.2781996E+01 3,-1 44 3 -1 0.146491 -0.152725 2.284512 Rho 0.1991883E+00 |GRAD(Rho)| 0.2478642E-12 GRAD(Rho)x -0.1023248E-13 GRAD(Rho)y 0.8372643E-13 GRAD(Rho)z -0.2330705E-12 Laplacian 0.5457396E+00 (-1/4)Del**2(Rho)) -0.1364349E+00 Diamond 0.1513250E+01 Metallicity 0.8578292E+01 Ellipticity 0.3963759E-02 Gb(Abramov) 0.2860197E+00 Vb(Abramov) -0.4356045E+00 Hb(Abramov) -0.1495848E+00 Ex_ueg -0.8591525E-01 Ec_ueg -0.1166372E-01 Delta_ex -0.6263689E-01 Delta_ec 0.1235620E-01 Delta_et -0.1680903E+00 Pxc 0.7366027E+01 Qxc -0.5069270E+01 3,-1 45 3 -1 0.619467 -3.009576 -1.441808 Rho 0.2014360E+00 |GRAD(Rho)| 0.6077649E-13 GRAD(Rho)x 0.1333582E-13 GRAD(Rho)y 0.1582344E-13 GRAD(Rho)z 0.5714504E-13 Laplacian 0.7506900E+00 (-1/4)Del**2(Rho)) -0.1876725E+00 Diamond 0.2163921E+01 Metallicity 0.6354007E+01 Ellipticity 0.1715546E-01 Gb(Abramov) 0.3238604E+00 Vb(Abramov) -0.4600483E+00 Hb(Abramov) -0.1361879E+00 Ex_ueg -0.8721031E-01 Ec_ueg -0.1181417E-01 Delta_ex -0.8677246E-01 Delta_ec 0.1759300E-01 Delta_et -0.2418634E+00 Pxc 0.7381840E+01 Qxc -0.4932214E+01 3,-1 46 3 -1 1.055103 -3.534316 -0.019084 Rho 0.2017101E+00 |GRAD(Rho)| 0.8591255E-15 GRAD(Rho)x -0.1995474E-15 GRAD(Rho)y 0.6831558E-15 GRAD(Rho)z -0.4812231E-15 Laplacian 0.7428828E+00 (-1/4)Del**2(Rho)) -0.1857207E+00 Diamond 0.2145877E+01 Metallicity 0.6435353E+01 Ellipticity 0.1343373E-01 Gb(Abramov) 0.3230102E+00 Vb(Abramov) -0.4602997E+00 Hb(Abramov) -0.1372895E+00 Ex_ueg -0.8736859E-01 Ec_ueg -0.1183254E-01 Delta_ex -0.8590628E-01 Delta_ec 0.1741502E-01 Delta_et -0.2394828E+00 Pxc 0.7383757E+01 Qxc -0.4932884E+01 3,-1 47 3 -1 0.925750 -1.717169 -0.047063 Rho 0.7663184E-01 |GRAD(Rho)| 0.6218224E-16 GRAD(Rho)x -0.3094211E-17 GRAD(Rho)y -0.6174531E-16 GRAD(Rho)z -0.6676314E-17 Laplacian 0.3328665E+00 (-1/4)Del**2(Rho)) -0.8321662E-01 Diamond 0.3056498E+00 Metallicity 0.2862147E+01 Ellipticity 0.1229306E+00 Gb(Abramov) 0.9517410E-01 Vb(Abramov) -0.1071316E+00 Hb(Abramov) -0.1195749E-01 Ex_ueg -0.2403979E-01 Ec_ueg -0.3932801E-02 Delta_ex -0.3065990E-01 Delta_ec 0.1006472E-01 Delta_et -0.1182924E+00 Pxc 0.6112640E+01 Qxc -0.3046274E+01 3,-1 48 3 -1 1.269650 3.184418 -0.844500 Rho 0.2067333E+00 |GRAD(Rho)| 0.3397484E-14 GRAD(Rho)x -0.1218670E-14 GRAD(Rho)y -0.3154486E-14 GRAD(Rho)z 0.3270428E-15 Laplacian 0.7553369E+00 (-1/4)Del**2(Rho)) -0.1888342E+00 Diamond 0.2245014E+01 Metallicity 0.6594115E+01 Ellipticity 0.1460112E-01 Gb(Abramov) 0.3334219E+00 Vb(Abramov) -0.4780096E+00 Hb(Abramov) -0.1445877E+00 Ex_ueg -0.9028154E-01 Ec_ueg -0.1216987E-01 Delta_ex -0.8788279E-01 Delta_ec 0.1756065E-01 Delta_et -0.2418511E+00 Pxc 0.7418445E+01 Qxc -0.5004529E+01 3,-1 49 3 -1 1.802482 -2.339072 -0.745692 Rho 0.8953805E-01 |GRAD(Rho)| 0.6723363E-14 GRAD(Rho)x 0.1701432E-14 GRAD(Rho)y 0.5511020E-14 GRAD(Rho)z -0.3455054E-14 Laplacian 0.3745015E+00 (-1/4)Del**2(Rho)) -0.9362538E-01 Diamond 0.4233640E+00 Metallicity 0.3297405E+01 Ellipticity 0.3150583E-01 Gb(Abramov) 0.1138704E+00 Vb(Abramov) -0.1341154E+00 Hb(Abramov) -0.2024501E-01 Ex_ueg -0.2958434E-01 Ec_ueg -0.4695790E-02 Delta_ex -0.3588853E-01 Delta_ec 0.1125455E-01 Delta_et -0.1372327E+00 Pxc 0.6300185E+01 Qxc -0.3188801E+01 3,-1 50 3 +1 1.725195 -1.567228 -0.308041 Rho 0.3367058E-01 |GRAD(Rho)| 0.9334839E-16 GRAD(Rho)x -0.4665653E-16 GRAD(Rho)y -0.7805908E-16 GRAD(Rho)z -0.2106825E-16 Laplacian 0.1391172E+00 (-1/4)Del**2(Rho)) -0.3477931E-01 Diamond 0.2559748E-01 Metallicity 0.1739068E+01 Ellipticity -0.3443402E+01 Gb(Abramov) 0.3326680E-01 Vb(Abramov) -0.3175430E-01 Hb(Abramov) 0.1512506E-02 Ex_ueg -0.8030067E-02 Ec_ueg -0.1534448E-02 Delta_ex -0.9241986E-02 Delta_ec 0.2122393E-02 Delta_et -0.2010688E-01 Pxc 0.5233196E+01 Qxc -0.4354512E+01 3,+1 51 3 -1 1.881072 1.737872 -0.652697 Rho 0.1000976E+00 |GRAD(Rho)| 0.1826762E-15 GRAD(Rho)x 0.1734995E-15 GRAD(Rho)y -0.4897206E-16 GRAD(Rho)z 0.2950046E-16 Laplacian 0.4326188E+00 (-1/4)Del**2(Rho)) -0.1081547E+00 Diamond 0.5637430E+00 Metallicity 0.3437272E+01 Ellipticity 0.1408412E-01 Gb(Abramov) 0.1340626E+00 Vb(Abramov) -0.1599706E+00 Hb(Abramov) -0.2590795E-01 Ex_ueg -0.3432548E-01 Ec_ueg -0.5330965E-02 Delta_ex -0.4259737E-01 Delta_ec 0.1282499E-01 Delta_et -0.1602786E+00 Pxc 0.6438887E+01 Qxc -0.3321434E+01 3,-1 52 3 -1 3.023147 -1.267469 -0.606283 Rho 0.1724803E+00 |GRAD(Rho)| 0.6460541E-13 GRAD(Rho)x 0.2839913E-13 GRAD(Rho)y 0.5298393E-13 GRAD(Rho)z 0.2366541E-13 Laplacian 0.6438817E+00 (-1/4)Del**2(Rho)) -0.1609704E+00 Diamond 0.1547563E+01 Metallicity 0.5719694E+01 Ellipticity 0.5312131E-01 Gb(Abramov) 0.2607639E+00 Vb(Abramov) -0.3605573E+00 Hb(Abramov) -0.9979346E-01 Ex_ueg -0.7090948E-01 Ec_ueg -0.9897785E-02 Delta_ex -0.7162130E-01 Delta_ec 0.1583401E-01 Delta_et -0.2147276E+00 Pxc 0.7164177E+01 Qxc -0.4523256E+01 3,-1 53 3 -1 4.247837 -0.387982 -0.620889 Rho 0.2235278E+00 |GRAD(Rho)| 0.9196479E-15 GRAD(Rho)x -0.8371125E-15 GRAD(Rho)y -0.1314595E-16 GRAD(Rho)z 0.3805550E-15 Laplacian 0.8368723E+00 (-1/4)Del**2(Rho)) -0.2092181E+00 Diamond 0.2702496E+01 Metallicity 0.6779118E+01 Ellipticity 0.1245332E-01 Gb(Abramov) 0.3758644E+00 Vb(Abramov) -0.5425107E+00 Hb(Abramov) -0.1666463E+00 Ex_ueg -0.1001906E+00 Ec_ueg -0.1330787E-01 Delta_ex -0.9917296E-01 Delta_ec 0.1872220E-01 Delta_et -0.2579219E+00 Pxc 0.7528673E+01 Qxc -0.5297079E+01 3,-1 54 3 -1 3.593730 -0.537730 0.727337 Rho 0.2264076E+00 |GRAD(Rho)| 0.3669293E-14 GRAD(Rho)x -0.3539622E-14 GRAD(Rho)y 0.3603617E-15 GRAD(Rho)z 0.8971773E-15 Laplacian 0.8166925E+00 (-1/4)Del**2(Rho)) -0.2041731E+00 Diamond 0.2705411E+01 Metallicity 0.7096425E+01 Ellipticity 0.2214607E-02 Gb(Abramov) 0.3775986E+00 Vb(Abramov) -0.5510241E+00 Hb(Abramov) -0.1734255E+00 Ex_ueg -0.1019154E+00 Ec_ueg -0.1350457E-01 Delta_ex -0.9725989E-01 Delta_ec 0.1848217E-01 Delta_et -0.2559225E+00 Pxc 0.7546731E+01 Qxc -0.5262365E+01 3,-1 55 3 -1 -2.481163 0.378787 0.196832 Rho 0.3297430E-01 |GRAD(Rho)| 0.1157540E-15 GRAD(Rho)x 0.6111333E-16 GRAD(Rho)y 0.3185640E-17 GRAD(Rho)z 0.9825482E-16 Laplacian 0.1430563E+00 (-1/4)Del**2(Rho)) -0.3576407E-01 Diamond 0.3170804E-01 Metallicity 0.1633299E+01 Ellipticity 0.7371988E+01 Gb(Abramov) 0.3357828E-01 Vb(Abramov) -0.3139249E-01 Hb(Abramov) 0.2185787E-02 Ex_ueg -0.7809428E-02 Ec_ueg -0.1498021E-02 Delta_ex -0.9909723E-02 Delta_ec 0.3004946E-02 Delta_et -0.2833412E-01 Pxc 0.5213163E+01 Qxc -0.3297804E+01 3,-1 56 3 +1 -2.498302 0.118753 0.152524 Rho 0.3272340E-01 |GRAD(Rho)| 0.4757982E-14 GRAD(Rho)x -0.8011021E-15 GRAD(Rho)y -0.4487794E-14 GRAD(Rho)z -0.1362474E-14 Laplacian 0.1350630E+00 (-1/4)Del**2(Rho)) -0.3376575E-01 Diamond 0.2472726E-01 Metallicity 0.1708077E+01 Ellipticity -0.4068499E+01 Gb(Abramov) 0.3212291E-01 Vb(Abramov) -0.3048008E-01 Hb(Abramov) 0.1642833E-02 Ex_ueg -0.7730298E-02 Ec_ueg -0.1484920E-02 Delta_ex -0.8965835E-02 Delta_ec 0.2173896E-02 Delta_et -0.2046452E-01 Pxc 0.5205869E+01 Qxc -0.4124317E+01 3,+1 57 3 -1 0.800800 1.936355 -1.678688 Rho 0.2035021E+00 |GRAD(Rho)| 0.5048296E-15 GRAD(Rho)x 0.4708148E-16 GRAD(Rho)y 0.1394284E-15 GRAD(Rho)z 0.4829036E-15 Laplacian 0.7613759E+00 (-1/4)Del**2(Rho)) -0.1903440E+00 Diamond 0.2216041E+01 Metallicity 0.6372289E+01 Ellipticity 0.1970776E-01 Gb(Abramov) 0.3290505E+00 Vb(Abramov) -0.4677570E+00 Hb(Abramov) -0.1387065E+00 Ex_ueg -0.8840501E-01 Ec_ueg -0.1195272E-01 Delta_ex -0.8819921E-01 Delta_ec 0.1772521E-01 Delta_et -0.2436374E+00 Pxc 0.7396226E+01 Qxc -0.4975918E+01 3,-1 58 3 -1 0.821598 1.960769 0.299386 Rho 0.8393802E-01 |GRAD(Rho)| 0.1313550E-15 GRAD(Rho)x -0.6224930E-16 GRAD(Rho)y 0.1701181E-16 GRAD(Rho)z -0.1144104E-15 Laplacian 0.3463039E+00 (-1/4)Del**2(Rho)) -0.8657598E-01 Diamond 0.3500210E+00 Metallicity 0.3201992E+01 Ellipticity 0.3606665E-01 Gb(Abramov) 0.1039199E+00 Vb(Abramov) -0.1212639E+00 Hb(Abramov) -0.1734395E-01 Ex_ueg -0.2714334E-01 Ec_ueg -0.4362828E-02 Delta_ex -0.3244682E-01 Delta_ec 0.1008266E-01 Delta_et -0.1208001E+00 Pxc 0.6221503E+01 Qxc -0.3218083E+01 3,-1 59 3 -1 3.029454 0.479123 -0.389667 Rho 0.1706783E+00 |GRAD(Rho)| 0.6233157E-12 GRAD(Rho)x 0.2583829E-12 GRAD(Rho)y -0.5553301E-12 GRAD(Rho)z 0.1156255E-12 Laplacian 0.6770910E+00 (-1/4)Del**2(Rho)) -0.1692728E+00 Diamond 0.1591667E+01 Metallicity 0.5344784E+01 Ellipticity 0.3728228E-01 Gb(Abramov) 0.2636362E+00 Vb(Abramov) -0.3579997E+00 Hb(Abramov) -0.9436346E-01 Ex_ueg -0.6992347E-01 Ec_ueg -0.9780114E-02 Delta_ex -0.7498940E-01 Delta_ec 0.1646662E-01 Delta_et -0.2224018E+00 Pxc 0.7149555E+01 Qxc -0.4554026E+01 3,-1 60 3 -1 -2.884083 2.315171 1.024341 Rho 0.2250738E+00 |GRAD(Rho)| 0.4190231E-08 GRAD(Rho)x -0.5603219E-09 GRAD(Rho)y 0.8232413E-09 GRAD(Rho)z 0.4070178E-08 Laplacian 0.8137863E+00 (-1/4)Del**2(Rho)) -0.2034466E+00 Diamond 0.2676975E+01 Metallicity 0.7051981E+01 Ellipticity 0.1567463E-02 Gb(Abramov) 0.3747479E+00 Vb(Abramov) -0.5460493E+00 Hb(Abramov) -0.1713014E+00 Ex_ueg -0.1011157E+00 Ec_ueg -0.1341342E-01 Delta_ex -0.9676723E-01 Delta_ec 0.1845062E-01 Delta_et -0.2554176E+00 Pxc 0.7538397E+01 Qxc -0.5244661E+01 3,-1 61 3 -1 -3.321385 2.758364 -0.343815 Rho 0.2237125E+00 |GRAD(Rho)| 0.1374503E-14 GRAD(Rho)x -0.8064296E-15 GRAD(Rho)y 0.9362628E-15 GRAD(Rho)z -0.6019490E-15 Laplacian 0.8324477E+00 (-1/4)Del**2(Rho)) -0.2081119E+00 Diamond 0.2693826E+01 Metallicity 0.6824540E+01 Ellipticity 0.1249419E-01 Gb(Abramov) 0.3754526E+00 Vb(Abramov) -0.5427933E+00 Hb(Abramov) -0.1673407E+00 Ex_ueg -0.1003010E+00 Ec_ueg -0.1332048E-01 Delta_ex -0.9868698E-01 Delta_ec 0.1864953E-01 Delta_et -0.2570562E+00 Pxc 0.7529838E+01 Qxc -0.5291661E+01 3,-1 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 60 46 39 45 47 49 51 59 48 40 57 58 33 38 37 55 32 27 30 31 61 35 28 54 43 52 53 42 44 41 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 17 13 17 19 20 10 16 17 12 18 21 24 18 23 25 1.768957 1.811046 1.971000 1.811621 2.175937 2.118634 2.064048 1.866500 1.801647 2.075848 1.808227 2.154782 2.193609 2.437750 1.753110 2.451591 1.967103 2.113729 1.810025 1.813410 1.769590 1.856294 1.869407 1.766548 2.395206 1.871865 1.769775 1.761829 1.666744 1.732598 1.768977 1.811096 1.971237 1.811640 2.177560 2.119164 2.064434 1.866780 1.801720 2.076149 1.808244 2.156190 2.195460 2.439220 1.753215 2.454003 1.967350 2.114285 1.810087 1.813424 1.769605 1.856508 1.869683 1.766572 2.396782 1.872135 1.769785 1.761940 1.666750 1.732664 23 23 24 23 26 25 25 23 23 26 23 27 25 27 24 27 24 25 22 22 25 22 24 24 27 23 24 24 22 24 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 O Ta O Ta O O O Ta O W O W O O As O O O O O O O O O O -0.8964 2.0391 -1.0247 2.0510 -0.9953 -1.0383 -0.9636 2.0273 -0.8821 2.3156 -0.8854 2.3176 -1.0650 -0.9902 1.8763 -1.0151 -1.0248 -1.0532 -0.9935 -0.9902 -1.0245 -0.9741 -0.9536 -0.8809 -0.9759 1.9533 2.1401 1.9284 2.1425 1.9351 1.9237 1.9399 2.1422 1.9498 2.1174 1.9546 2.1184 1.9194 1.9352 0.9213 1.9265 1.9347 1.9221 1.9356 1.9348 1.9352 1.9358 1.9537 1.9496 1.9345 4.9120 6.1292 5.0673 6.1282 5.0352 5.0840 4.9975 6.1340 4.9013 6.1367 4.8993 6.1344 5.1203 5.0303 1.6429 5.0603 5.0594 5.0993 5.0327 5.0310 5.0588 5.0132 4.9700 4.9003 5.0105 0.0311 2.6608 0.0290 2.6476 0.0249 0.0306 0.0262 2.6657 0.0310 3.4031 0.0315 3.4023 0.0253 0.0247 10.5595 0.0283 0.0307 0.0318 0.0252 0.0244 0.0305 0.0251 0.0300 0.0309 0.0308 0.0000 14.0308 0.0000 14.0308 0.0000 0.0000 0.0000 14.0308 0.0000 14.0273 0.0000 14.0273 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 O Ta O Ta O O O Ta O W O W O O As O O O O O O O O O O -0.946300 2.252230 -1.031066 2.277657 -1.083152 -1.113659 -1.046739 2.250566 -0.946829 2.397930 -0.940892 2.397184 -1.099141 -1.081850 2.259618 -1.032403 -1.026142 -1.117172 -1.080161 -1.084866 -1.026079 -1.061960 -1.090406 -0.946225 -1.080144 -0.849919 1.823318 -0.816894 1.860627 -1.018826 -0.817754 -0.965247 1.825823 -0.858872 1.912095 -0.838975 1.914950 -0.877887 -1.003568 1.760859 -0.791987 -0.850536 -0.776483 -1.013110 -1.009465 -0.856643 -0.991341 -0.972108 -0.857175 -0.930883 -0.852016 1.959643 -0.899722 1.962276 -1.037804 -0.943645 -0.949378 1.969973 -0.857191 2.022110 -0.847195 2.000604 -0.986165 -1.018713 1.797186 -0.898893 -0.880684 -0.861296 -1.022395 -1.025693 -0.884567 -1.010524 -0.941197 -0.851852 -0.942864 4.53623743 8.43577170 6.34332806 11.48814629 -58.14512257 10.27585613 6.77924970 -33.72286916 -1.92077200 91.86799173 -162.4110 207.3380 -9.2352 -212.4732 -50.6237 -227.4051 Jun19-2024 12:57:23 Nodes: 1 Procs: 1 Jun19-2024 12:57:25 Nodes: 1 Procs: 1 0 Jun19-2024 12:57:28 Nodes: 1 Procs: 1 Jun19-2024 12:57:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:57:34 Nodes: 1 Procs: 1 Jun19-2024 12:57:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:57:40 Nodes: 1 Procs: 1 Jun19-2024 12:57:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 12:57:44 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -7.40632862 -7.77719897 -8.09325987 -8.21159566 -8.26956491 -8.29442152 -8.32423399 -8.33023380 -8.33663411 -8.34059654 -8.34332234 -8.34450546 -8.34574629 -8.34673888 -8.34742432 -8.34814285 -8.34846667 -8.34878137 -8.34912840 -8.34927922 -8.34963345 -8.34996629 -8.35016244 -8.35036315 -8.35050426 -8.35053442 -8.35061193 -8.35071814 -8.35074592 -8.35078611 -8.35072071 -8.35077384 -8.35085795 -8.35110837 -8.35126217 -8.35137457 -8.35150957 -8.35141755 -8.35165154 -8.35189103 -8.35133084 -8.35210554 -8.35253456 -8.35296932 -8.35353343 -8.35385303 -8.35419584 -8.35469303 -8.35486116 -8.35517590 -8.35550125 -8.35576317 -8.35596572 -8.35611745 -8.35621889 -8.35629862 -8.35639501 -8.35652776 -8.35659841 -8.35668079 -8.35673381 -8.35677036 -8.35673323 -8.35673213 -8.35675189 -8.35679837 -8.35683024 -8.35684302 -8.35688345 -8.35689729 -8.35689664 -8.35691012 -8.35689864 -8.35692475 -8.35694526 -8.35694250 -8.35693075 -8.35693175 -8.35693878 -8.35698493 GEOMETRY CONVERGED