ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 4.51 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 Jun19-2024 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 3.38 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 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:20 Nodes: 1 Procs: 1 Jun19-2024 17:32:23 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.08 4.79 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 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:20 Nodes: 1 Procs: 1 Jun19-2024 17:32:23 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:27 Nodes: 1 Procs: 1 Jun19-2024 17:32:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.08 3.93 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 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:20 Nodes: 1 Procs: 1 Jun19-2024 17:32:23 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:27 Nodes: 1 Procs: 1 Jun19-2024 17:32:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 Jun19-2024 17:32:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:44 Hydrogen (TZP) c5-18 c5-18 c5-18 c5-18 c5-18 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.04 1.76 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 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:20 Nodes: 1 Procs: 1 Jun19-2024 17:32:23 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:27 Nodes: 1 Procs: 1 Jun19-2024 17:32:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 Jun19-2024 17:32:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:32:44 Nodes: 1 Procs: 1 Jun19-2024 17:32:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1286.541799999999 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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.O ADF 2019.304 Jun19-2024 17:32:46 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 17:32:31 1 1 Tantalum TZP 4d t21.W ADF 2019.304 Jun19-2024 17:32:39 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 17:32:23 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 17:32:15 1 1 Hydrogen TZP 1 1 -7.59274323 0.43552439 0.00100000 F 0.15607493 0.00066667 F 0.43552439 0.15607493 0.19744552 0.01000000 F 0.05913097 0.00666667 F Cartesian 1286.541799999999 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-0.3549764E+01 3,+1 33 3 +1 -0.791618 -1.499638 0.671919 Rho 0.1108615E-01 |GRAD(Rho)| 0.1504941E-16 GRAD(Rho)x -0.1224907E-16 GRAD(Rho)y -0.7623204E-17 GRAD(Rho)z 0.4281560E-17 Laplacian 0.4135107E-01 (-1/4)Del**2(Rho)) -0.1033777E-01 Diamond 0.1303840E-02 Metallicity 0.9185327E+00 Ellipticity -0.1385706E+01 Gb(Abramov) 0.8474442E-02 Vb(Abramov) -0.6611115E-02 Hb(Abramov) 0.1863326E-02 Ex_ueg -0.1825687E-02 Ec_ueg -0.4175487E-03 Delta_ex -0.1932031E-02 Delta_ec 0.4320067E-03 Delta_et -0.3260672E-02 Pxc 0.4372392E+01 Qxc -0.4472224E+01 3,+1 34 3 -1 -1.291397 1.792650 0.236786 Rho 0.6041273E-01 |GRAD(Rho)| 0.3302885E-15 GRAD(Rho)x -0.2466882E-15 GRAD(Rho)y 0.9608403E-16 GRAD(Rho)z -0.1974925E-15 Laplacian 0.2560735E+00 (-1/4)Del**2(Rho)) -0.6401838E-01 Diamond 0.1750119E+00 Metallicity 0.2503010E+01 Ellipticity 0.7336102E-01 Gb(Abramov) 0.6938536E-01 Vb(Abramov) -0.7475234E-01 Hb(Abramov) -0.5366977E-02 Ex_ueg -0.1750745E-01 Ec_ueg -0.2998057E-02 Delta_ex -0.2235239E-01 Delta_ec 0.8045314E-02 Delta_et -0.8926086E-01 Pxc 0.5839601E+01 Qxc -0.2778311E+01 3,-1 35 3 -1 -1.365442 2.738174 -0.667807 Rho 0.9495820E-01 |GRAD(Rho)| 0.7885109E-16 GRAD(Rho)x -0.2837899E-16 GRAD(Rho)y -0.7335983E-16 GRAD(Rho)z 0.5519267E-17 Laplacian 0.4031638E+00 (-1/4)Del**2(Rho)) -0.1007909E+00 Diamond 0.4886737E+00 Metallicity 0.3378204E+01 Ellipticity 0.4183494E-01 Gb(Abramov) 0.1239427E+00 Vb(Abramov) -0.1470944E+00 Hb(Abramov) -0.2315174E-01 Ex_ueg -0.3199595E-01 Ec_ueg -0.5020663E-02 Delta_ex -0.3914311E-01 Delta_ec 0.1194606E-01 Delta_et -0.1474977E+00 Pxc 0.6372853E+01 Qxc -0.3276653E+01 3,-1 36 3 +1 -0.731277 2.327575 -0.088846 Rho 0.3026303E-01 |GRAD(Rho)| 0.2850504E-16 GRAD(Rho)x -0.1799986E-16 GRAD(Rho)y 0.6368348E-17 GRAD(Rho)z -0.2116569E-16 Laplacian 0.1219361E+00 (-1/4)Del**2(Rho)) -0.3048402E-01 Diamond 0.2005727E-01 Metallicity 0.1660868E+01 Ellipticity -0.3870069E+01 Gb(Abramov) 0.2876100E-01 Vb(Abramov) -0.2703798E-01 Hb(Abramov) 0.1723018E-02 Ex_ueg -0.6965223E-02 Ec_ueg -0.1357183E-02 Delta_ex -0.7924989E-02 Delta_ec 0.1965115E-02 Delta_et -0.1817083E-01 Pxc 0.5132118E+01 Qxc -0.4032838E+01 3,+1 37 3 -1 -0.738883 -0.415649 1.758960 Rho 0.1963531E+00 |GRAD(Rho)| 0.1885749E-15 GRAD(Rho)x 0.1214306E-15 GRAD(Rho)y 0.4510281E-16 GRAD(Rho)z 0.1370432E-15 Laplacian 0.5208491E+00 (-1/4)Del**2(Rho)) -0.1302123E+00 Diamond 0.1435098E+01 Metallicity 0.8776015E+01 Ellipticity 0.1422412E-01 Gb(Abramov) 0.2772657E+00 Vb(Abramov) -0.4243191E+00 Hb(Abramov) -0.1470534E+00 Ex_ueg -0.8428856E-01 Ec_ueg -0.1147433E-01 Delta_ex -0.5966877E-01 Delta_ec 0.1203260E-01 Delta_et -0.1641955E+00 Pxc 0.7345835E+01 Qxc -0.4958924E+01 3,-1 38 3 -1 -0.446294 2.385207 -0.061605 Rho 0.3055025E-01 |GRAD(Rho)| 0.9211300E-16 GRAD(Rho)x 0.2881496E-16 GRAD(Rho)y 0.4595940E-16 GRAD(Rho)z -0.7444620E-16 Laplacian 0.1299076E+00 (-1/4)Del**2(Rho)) -0.3247691E-01 Diamond 0.2613476E-01 Metallicity 0.1583689E+01 Ellipticity 0.7840622E+01 Gb(Abramov) 0.3022349E-01 Vb(Abramov) -0.2797007E-01 Hb(Abramov) 0.2253415E-02 Ex_ueg -0.7053503E-02 Ec_ueg -0.1372025E-02 Delta_ex -0.8837735E-02 Delta_ec 0.2759368E-02 Delta_et -0.2551912E-01 Pxc 0.5140944E+01 Qxc -0.3202811E+01 3,-1 39 3 +1 0.867918 0.757064 0.087720 Rho 0.9779747E-02 |GRAD(Rho)| 0.9734238E-17 GRAD(Rho)x -0.3560890E-17 GRAD(Rho)y 0.9008166E-17 GRAD(Rho)z -0.9635331E-18 Laplacian 0.3894768E-01 (-1/4)Del**2(Rho)) -0.9736920E-02 Diamond 0.1167849E-02 Metallicity 0.7913056E+00 Ellipticity -0.1405718E+01 Gb(Abramov) 0.7775426E-02 Vb(Abramov) -0.5813933E-02 Hb(Abramov) 0.1961493E-02 Ex_ueg -0.1544621E-02 Ec_ueg -0.3580696E-03 Delta_ex -0.1810308E-02 Delta_ec 0.4977516E-03 Delta_et -0.3555045E-02 Pxc 0.4313744E+01 Qxc -0.3636970E+01 3,+1 40 3 -1 -2.003915 -2.302918 0.093293 Rho 0.1370377E+00 |GRAD(Rho)| 0.2264623E-15 GRAD(Rho)x 0.2260019E-15 GRAD(Rho)y 0.1441989E-16 GRAD(Rho)z -0.6098637E-18 Laplacian 0.5757398E+00 (-1/4)Del**2(Rho)) -0.1439349E+00 Diamond 0.1059642E+01 Metallicity 0.4359673E+01 Ellipticity 0.1364721E-01 Gb(Abramov) 0.2005415E+00 Vb(Abramov) -0.2571481E+00 Hb(Abramov) -0.5660656E-01 Ex_ueg -0.5218015E-01 Ec_ueg -0.7618979E-02 Delta_ex -0.6062403E-01 Delta_ec 0.1519481E-01 Delta_et -0.2001327E+00 Pxc 0.6848706E+01 Qxc -0.3989785E+01 3,-1 41 3 -1 -0.384912 -2.943556 -0.215542 Rho 0.1219701E+00 |GRAD(Rho)| 0.5325434E-16 GRAD(Rho)x -0.5307170E-16 GRAD(Rho)y -0.3726945E-18 GRAD(Rho)z 0.4391019E-17 Laplacian 0.5237527E+00 (-1/4)Del**2(Rho)) -0.1309382E+00 Diamond 0.8475845E+00 Metallicity 0.3946775E+01 Ellipticity 0.1795081E-01 Gb(Abramov) 0.1734227E+00 Vb(Abramov) -0.2159072E+00 Hb(Abramov) -0.4248452E-01 Ex_ueg -0.4467413E-01 Ec_ueg -0.6674161E-02 Delta_ex -0.5375470E-01 Delta_ec 0.1443254E-01 Delta_et -0.1868094E+00 Pxc 0.6693595E+01 Qxc -0.3724549E+01 3,-1 42 3 -1 0.258974 -0.457034 0.798715 Rho 0.1675609E+00 |GRAD(Rho)| 0.1943567E-14 GRAD(Rho)x 0.1613293E-15 GRAD(Rho)y 0.9280771E-15 GRAD(Rho)z 0.1700029E-14 Laplacian 0.4190042E+00 (-1/4)Del**2(Rho)) -0.1047510E+00 Diamond 0.9825022E+00 Metallicity 0.8375597E+01 Ellipticity 0.2223125E-01 Gb(Abramov) 0.2160594E+00 Vb(Abramov) -0.3273679E+00 Hb(Abramov) -0.1113084E+00 Ex_ueg -0.6822578E-01 Ec_ueg -0.9576982E-02 Delta_ex -0.4635631E-01 Delta_ec 0.1053184E-01 Delta_et -0.1427446E+00 Pxc 0.7123933E+01 Qxc -0.4401541E+01 3,-1 43 3 +1 1.706366 -0.410074 1.126208 Rho 0.1334225E-01 |GRAD(Rho)| 0.9518090E-16 GRAD(Rho)x -0.6519560E-17 GRAD(Rho)y 0.5734843E-16 GRAD(Rho)z 0.7568392E-16 Laplacian 0.5186165E-01 (-1/4)Del**2(Rho)) -0.1296541E-01 Diamond 0.2147039E-02 Metallicity 0.9972762E+00 Ellipticity -0.1447965E+01 Gb(Abramov) 0.1079862E-01 Vb(Abramov) -0.8631836E-02 Hb(Abramov) 0.2166788E-02 Ex_ueg -0.2337172E-02 Ec_ueg -0.5218813E-03 Delta_ex -0.2557458E-02 Delta_ec 0.5582276E-03 Delta_et -0.4378180E-02 Pxc 0.4478359E+01 Qxc -0.4581390E+01 3,+1 44 3 -1 0.619743 -1.946515 -0.152396 Rho 0.6235000E-01 |GRAD(Rho)| 0.2945993E-15 GRAD(Rho)x 0.2974183E-16 GRAD(Rho)y 0.2643929E-15 GRAD(Rho)z 0.1264934E-15 Laplacian 0.2744771E+00 (-1/4)Del**2(Rho)) -0.6861928E-01 Diamond 0.1945274E+00 Metallicity 0.2461318E+01 Ellipticity 0.7919280E-01 Gb(Abramov) 0.7389517E-01 Vb(Abramov) -0.7917105E-01 Hb(Abramov) -0.5275885E-02 Ex_ueg -0.1825998E-01 Ec_ueg -0.3108123E-02 Delta_ex -0.2410963E-01 Delta_ec 0.8548087E-02 Delta_et -0.9557541E-01 Pxc 0.5874923E+01 Qxc -0.2820471E+01 3,-1 45 3 -1 -0.245037 0.728796 1.138920 Rho 0.1716259E+00 |GRAD(Rho)| 0.1722915E-14 GRAD(Rho)x 0.3547510E-15 GRAD(Rho)y 0.1481454E-14 GRAD(Rho)z -0.8049117E-15 Laplacian 0.4203739E+00 (-1/4)Del**2(Rho)) -0.1050935E+00 Diamond 0.1020513E+01 Metallicity 0.8688583E+01 Ellipticity 0.1703905E-01 Gb(Abramov) 0.2222479E+00 Vb(Abramov) -0.3394022E+00 Hb(Abramov) -0.1171544E+00 Ex_ueg -0.7044155E-01 Ec_ueg -0.9841970E-02 Delta_ex -0.4683617E-01 Delta_ec 0.1059101E-01 Delta_et -0.1442123E+00 Pxc 0.7157261E+01 Qxc -0.4422255E+01 3,-1 46 3 -1 0.481943 -3.547228 -1.341404 Rho 0.1988720E+00 |GRAD(Rho)| 0.1272339E-15 GRAD(Rho)x -0.2806728E-16 GRAD(Rho)y 0.1219727E-15 GRAD(Rho)z -0.2287667E-16 Laplacian 0.7402528E+00 (-1/4)Del**2(Rho)) -0.1850632E+00 Diamond 0.2105236E+01 Metallicity 0.6307478E+01 Ellipticity 0.1420020E-01 Gb(Abramov) 0.3179225E+00 Vb(Abramov) -0.4507818E+00 Hb(Abramov) -0.1328593E+00 Ex_ueg -0.8573336E-01 Ec_ueg -0.1164256E-01 Delta_ex -0.8531411E-01 Delta_ec 0.1745813E-01 Delta_et -0.2399247E+00 Pxc 0.7363787E+01 Qxc -0.4886783E+01 3,-1 47 3 -1 0.940903 -3.717432 0.146551 Rho 0.2030886E+00 |GRAD(Rho)| 0.1218228E-12 GRAD(Rho)x -0.3986487E-13 GRAD(Rho)y 0.8235676E-13 GRAD(Rho)z -0.8042986E-13 Laplacian 0.7434302E+00 (-1/4)Del**2(Rho)) -0.1858576E+00 Diamond 0.2172523E+01 Metallicity 0.6504022E+01 Ellipticity 0.9809755E-02 Gb(Abramov) 0.3253753E+00 Vb(Abramov) -0.4648931E+00 Hb(Abramov) -0.1395178E+00 Ex_ueg -0.8816556E-01 Ec_ueg -0.1192497E-01 Delta_ex -0.8616863E-01 Delta_ec 0.1748335E-01 Delta_et -0.2408629E+00 Pxc 0.7393358E+01 Qxc -0.4928612E+01 3,-1 48 3 +1 1.643104 -1.358258 -0.420839 Rho 0.3283862E-01 |GRAD(Rho)| 0.4083746E-16 GRAD(Rho)x 0.3554754E-16 GRAD(Rho)y 0.5048158E-17 GRAD(Rho)z 0.1945730E-16 Laplacian 0.1317412E+00 (-1/4)Del**2(Rho)) -0.3293531E-01 Diamond 0.2406384E-01 Metallicity 0.1761434E+01 Ellipticity -0.4768195E+01 Gb(Abramov) 0.3162576E-01 Vb(Abramov) -0.3031622E-01 Hb(Abramov) 0.1309543E-02 Ex_ueg -0.7766611E-02 Ec_ueg -0.1490935E-02 Delta_ex -0.8740709E-02 Delta_ec 0.2097164E-02 Delta_et -0.1975811E-01 Pxc 0.5209223E+01 Qxc -0.4167871E+01 3,+1 49 3 -1 0.372649 2.223116 0.193061 Rho 0.3809635E-01 |GRAD(Rho)| 0.2892037E-13 GRAD(Rho)x -0.2332512E-13 GRAD(Rho)y 0.6569967E-14 GRAD(Rho)z 0.1578487E-13 Laplacian 0.1437260E+00 (-1/4)Del**2(Rho)) -0.3593150E-01 Diamond 0.4799562E-01 Metallicity 0.2067998E+01 Ellipticity 0.1121289E+00 Gb(Abramov) 0.3633871E-01 Vb(Abramov) -0.3674592E-01 Hb(Abramov) -0.4072113E-03 Ex_ueg -0.9467374E-02 Ec_ueg -0.1768309E-02 Delta_ex -0.1090978E-01 Delta_ec 0.4031032E-02 Delta_et -0.3951520E-01 Pxc 0.5353915E+01 Qxc -0.2706448E+01 3,-1 50 3 -1 0.218729 3.155675 -0.698504 Rho 0.1743031E+00 |GRAD(Rho)| 0.1026675E-15 GRAD(Rho)x 0.9503032E-16 GRAD(Rho)y 0.3879411E-16 GRAD(Rho)z 0.2209062E-17 Laplacian 0.6554884E+00 (-1/4)Del**2(Rho)) -0.1638721E+00 Diamond 0.1595766E+01 Metallicity 0.5717728E+01 Ellipticity 0.4655605E-01 Gb(Abramov) 0.2654107E+00 Vb(Abramov) -0.3669494E+00 Hb(Abramov) -0.1015386E+00 Ex_ueg -0.7191044E-01 Ec_ueg -0.1001701E-01 Delta_ex -0.7310682E-01 Delta_ec 0.1607975E-01 Delta_et -0.2183331E+00 Pxc 0.7178830E+01 Qxc -0.4546514E+01 3,-1 51 3 +1 1.358198 -1.732701 -0.433580 Rho 0.3265967E-01 |GRAD(Rho)| 0.1402977E-15 GRAD(Rho)x -0.6696631E-16 GRAD(Rho)y -0.1232828E-15 GRAD(Rho)z -0.5560316E-18 Laplacian 0.1295987E+00 (-1/4)Del**2(Rho)) -0.3239967E-01 Diamond 0.2260429E-01 Metallicity 0.1774321E+01 Ellipticity -0.3686816E+01 Gb(Abramov) 0.3118102E-01 Vb(Abramov) -0.2996237E-01 Hb(Abramov) 0.1218653E-02 Ex_ueg -0.7710232E-02 Ec_ueg -0.1481595E-02 Delta_ex -0.8517996E-02 Delta_ec 0.1942186E-02 Delta_et -0.1827711E-01 Pxc 0.5204010E+01 Qxc -0.4385778E+01 3,+1 52 3 -1 1.524410 -1.515056 -0.434688 Rho 0.3296788E-01 |GRAD(Rho)| 0.6261242E-16 GRAD(Rho)x 0.3157061E-16 GRAD(Rho)y -0.4223838E-16 GRAD(Rho)z -0.3375694E-16 Laplacian 0.1357534E+00 (-1/4)Del**2(Rho)) -0.3393836E-01 Diamond 0.2917756E-01 Metallicity 0.1720603E+01 Ellipticity 0.6222627E+01 Gb(Abramov) 0.3235798E-01 Vb(Abramov) -0.3077761E-01 Hb(Abramov) 0.1580378E-02 Ex_ueg -0.7807401E-02 Ec_ueg -0.1497686E-02 Delta_ex -0.9335488E-02 Delta_ec 0.2730361E-02 Delta_et -0.2574413E-01 Pxc 0.5212977E+01 Qxc -0.3419140E+01 3,-1 53 3 -1 1.712707 -0.648302 -0.139457 Rho 0.5215207E-01 |GRAD(Rho)| 0.3098251E-13 GRAD(Rho)x -0.8227777E-14 GRAD(Rho)y -0.2768293E-13 GRAD(Rho)z 0.1121942E-13 Laplacian 0.2213806E+00 (-1/4)Del**2(Rho)) -0.5534515E-01 Diamond 0.1250143E+00 Metallicity 0.2265998E+01 Ellipticity 0.1966901E-01 Gb(Abramov) 0.5779877E-01 Vb(Abramov) -0.6025239E-01 Hb(Abramov) -0.2453619E-02 Ex_ueg -0.1439065E-01 Ec_ueg -0.2534174E-02 Delta_ex -0.1866861E-01 Delta_ec 0.7043275E-02 Delta_et -0.7523324E-01 Pxc 0.5678638E+01 Qxc -0.2650558E+01 3,-1 54 3 -1 1.547266 -2.591426 -0.797731 Rho 0.1068868E+00 |GRAD(Rho)| 0.1631093E-15 GRAD(Rho)x -0.1329367E-15 GRAD(Rho)y -0.1304431E-16 GRAD(Rho)z 0.9360731E-16 Laplacian 0.4340071E+00 (-1/4)Del**2(Rho)) -0.1085018E+00 Diamond 0.6003074E+00 Metallicity 0.3822287E+01 Ellipticity 0.2857271E-01 Gb(Abramov) 0.1414553E+00 Vb(Abramov) -0.1744089E+00 Hb(Abramov) -0.3295357E-01 Ex_ueg -0.3746428E-01 Ec_ueg -0.5744087E-02 Delta_ex -0.4320008E-01 Delta_ec 0.1235415E-01 Delta_et -0.1560507E+00 Pxc 0.6522233E+01 Qxc -0.3496807E+01 3,-1 55 3 -1 1.597620 2.101315 -0.669657 Rho 0.1658477E+00 |GRAD(Rho)| 0.1240739E-12 GRAD(Rho)x -0.5087788E-13 GRAD(Rho)y 0.1112584E-12 GRAD(Rho)z 0.2067220E-13 Laplacian 0.6862365E+00 (-1/4)Del**2(Rho)) -0.1715591E+00 Diamond 0.1557797E+01 Metallicity 0.5027150E+01 Ellipticity 0.1294111E-01 Gb(Abramov) 0.2581150E+00 Vb(Abramov) -0.3446709E+00 Hb(Abramov) -0.8655587E-01 Ex_ueg -0.6729731E-01 Ec_ueg -0.9465598E-02 Delta_ex -0.7545269E-01 Delta_ec 0.1680258E-01 Delta_et -0.2261585E+00 Pxc 0.7109674E+01 Qxc -0.4490542E+01 3,-1 56 3 -1 1.617132 3.560008 -1.082318 Rho 0.2274314E+00 |GRAD(Rho)| 0.8295843E-12 GRAD(Rho)x -0.3930938E-12 GRAD(Rho)y -0.5037166E-12 GRAD(Rho)z 0.5291096E-12 Laplacian 0.8409421E+00 (-1/4)Del**2(Rho)) -0.2102355E+00 Diamond 0.2777704E+01 Metallicity 0.6943808E+01 Ellipticity 0.1357483E-01 Gb(Abramov) 0.3834629E+00 Vb(Abramov) -0.5566902E+00 Hb(Abramov) -0.1732273E+00 Ex_ueg -0.1025303E+00 Ec_ueg -0.1357461E-01 Delta_ex -0.1001323E+00 Delta_ec 0.1876939E-01 Delta_et -0.2589908E+00 Pxc 0.7553094E+01 Qxc -0.5334873E+01 3,-1 57 3 -1 1.421162 3.330534 0.384971 Rho 0.2302641E+00 |GRAD(Rho)| 0.1087562E-14 GRAD(Rho)x -0.3036308E-15 GRAD(Rho)y -0.3724234E-16 GRAD(Rho)z -0.1043653E-14 Laplacian 0.8297233E+00 (-1/4)Del**2(Rho)) -0.2074308E+00 Diamond 0.2809571E+01 Metallicity 0.7184393E+01 Ellipticity 0.2219306E-02 Gb(Abramov) 0.3866647E+00 Vb(Abramov) -0.5658985E+00 Hb(Abramov) -0.1792338E+00 Ex_ueg -0.1042365E+00 Ec_ueg -0.1376869E-01 Delta_ex -0.9927130E-01 Delta_ec 0.1873166E-01 Delta_et -0.2597877E+00 Pxc 0.7570547E+01 Qxc -0.5299654E+01 3,-1 58 3 -1 2.449275 -0.222353 1.869261 Rho 0.7759447E-01 |GRAD(Rho)| 0.2179433E-15 GRAD(Rho)x 0.1629862E-15 GRAD(Rho)y -0.6241585E-16 GRAD(Rho)z -0.1305338E-15 Laplacian 0.1214256E+00 (-1/4)Del**2(Rho)) -0.3035640E-01 Diamond 0.2394674E+00 Metallicity 0.8011016E+01 Ellipticity 0.1327594E-01 Gb(Abramov) 0.6076853E-01 Vb(Abramov) -0.9118066E-01 Hb(Abramov) -0.3041213E-01 Ex_ueg -0.2444328E-01 Ec_ueg -0.3989163E-02 Delta_ex -0.1424453E-01 Delta_ec 0.9070200E-02 Delta_et -0.1109709E+00 Pxc 0.6127420E+01 Qxc -0.1570476E+01 3,-1 59 3 -1 2.391386 0.507022 -0.664100 Rho 0.1102086E+00 |GRAD(Rho)| 0.2778818E-14 GRAD(Rho)x 0.1329462E-14 GRAD(Rho)y -0.2394393E-14 GRAD(Rho)z 0.4703676E-15 Laplacian 0.4915182E+00 (-1/4)Del**2(Rho)) -0.1228796E+00 Diamond 0.7136036E+00 Metallicity 0.3551673E+01 Ellipticity 0.1223603E-01 Gb(Abramov) 0.1546577E+00 Vb(Abramov) -0.1864358E+00 Hb(Abramov) -0.3177814E-01 Ex_ueg -0.3902467E-01 Ec_ueg -0.5947499E-02 Delta_ex -0.4939878E-01 Delta_ec 0.1411660E-01 Delta_et -0.1796806E+00 Pxc 0.6561526E+01 Qxc -0.3499340E+01 3,-1 60 3 -1 2.603065 -1.364555 -0.784571 Rho 0.1470492E+00 |GRAD(Rho)| 0.3887156E-15 GRAD(Rho)x 0.2705084E-16 GRAD(Rho)y 0.3643732E-15 GRAD(Rho)z 0.1326657E-15 Laplacian 0.5695435E+00 (-1/4)Del**2(Rho)) -0.1423859E+00 Diamond 0.1144408E+01 Metallicity 0.4956679E+01 Ellipticity 0.5705902E-01 Gb(Abramov) 0.2125508E+00 Vb(Abramov) -0.2827156E+00 Hb(Abramov) -0.7016488E-01 Ex_ueg -0.5732385E-01 Ec_ueg -0.8254889E-02 Delta_ex -0.6104445E-01 Delta_ec 0.1484051E-01 Delta_et -0.1977184E+00 Pxc 0.6944230E+01 Qxc -0.4113367E+01 3,-1 61 3 -1 3.101839 -0.432937 0.495197 Rho 0.1875947E+00 |GRAD(Rho)| 0.2294674E-15 GRAD(Rho)x -0.6384596E-16 GRAD(Rho)y 0.1272455E-16 GRAD(Rho)z -0.2200388E-15 Laplacian 0.6973683E+00 (-1/4)Del**2(Rho)) -0.1743421E+00 Diamond 0.1857567E+01 Metallicity 0.6074613E+01 Ellipticity 0.3209828E-01 Gb(Abramov) 0.2927382E+00 Vb(Abramov) -0.4111342E+00 Hb(Abramov) -0.1183961E+00 Ex_ueg -0.7931327E-01 Ec_ueg -0.1089217E-01 Delta_ex -0.7925283E-01 Delta_ec 0.1682160E-01 Delta_et -0.2303169E+00 Pxc 0.7281677E+01 Qxc -0.4711374E+01 3,-1 62 3 -1 -2.637233 2.258245 -1.290312 Rho 0.1984351E+00 |GRAD(Rho)| 0.1097501E-15 GRAD(Rho)x -0.8944668E-17 GRAD(Rho)y -0.6357490E-16 GRAD(Rho)z 0.8901300E-16 Laplacian 0.7510478E+00 (-1/4)Del**2(Rho)) -0.1877620E+00 Diamond 0.2118644E+01 Metallicity 0.6194072E+01 Ellipticity 0.1684825E-01 Gb(Abramov) 0.3190098E+00 Vb(Abramov) -0.4502577E+00 Hb(Abramov) -0.1312479E+00 Ex_ueg -0.8548231E-01 Ec_ueg -0.1161336E-01 Delta_ex -0.8642979E-01 Delta_ec 0.1758060E-01 Delta_et -0.2410768E+00 Pxc 0.7360689E+01 Qxc -0.4916202E+01 3,-1 63 3 -1 0.528018 0.026992 2.007724 Rho 0.1603262E+00 |GRAD(Rho)| 0.1133113E-15 GRAD(Rho)x -0.7285839E-16 GRAD(Rho)y 0.2818926E-17 GRAD(Rho)z -0.8673617E-16 Laplacian 0.3632238E+00 (-1/4)Del**2(Rho)) -0.9080595E-01 Diamond 0.8245187E+00 Metallicity 0.8976627E+01 Ellipticity 0.5560312E-01 Gb(Abramov) 0.1963925E+00 Vb(Abramov) -0.3019790E+00 Hb(Abramov) -0.1055865E+00 Ex_ueg -0.6432669E-01 Ec_ueg -0.9107785E-02 Delta_ex -0.3990097E-01 Delta_ec 0.9505400E-02 Delta_et -0.1287859E+00 Pxc 0.7062824E+01 Qxc -0.4197716E+01 3,-1 64 3 +1 -0.238724 2.407050 -0.047748 Rho 0.3044737E-01 |GRAD(Rho)| 0.1270830E-15 GRAD(Rho)x -0.7763083E-16 GRAD(Rho)y -0.2052695E-16 GRAD(Rho)z 0.9849974E-16 Laplacian 0.1212653E+00 (-1/4)Del**2(Rho)) -0.3031633E-01 Diamond 0.2090778E-01 Metallicity 0.1687043E+01 Ellipticity -0.6251974E+01 Gb(Abramov) 0.2873505E-01 Vb(Abramov) -0.2715376E-01 Hb(Abramov) 0.1581283E-02 Ex_ueg -0.7021849E-02 Ec_ueg -0.1366706E-02 Delta_ex -0.7960654E-02 Delta_ec 0.2072525E-02 Delta_et -0.1918138E-01 Pxc 0.5137789E+01 Qxc -0.3841041E+01 3,+1 65 3 -1 3.707856 -0.289088 -0.934112 Rho 0.2017820E+00 |GRAD(Rho)| 0.1009362E-14 GRAD(Rho)x -0.8799385E-15 GRAD(Rho)y -0.1354169E-15 GRAD(Rho)z 0.4755853E-15 Laplacian 0.7763211E+00 (-1/4)Del**2(Rho)) -0.1940803E+00 Diamond 0.2217308E+01 Metallicity 0.6161823E+01 Ellipticity 0.1208064E-01 Gb(Abramov) 0.3287016E+00 Vb(Abramov) -0.4633229E+00 Hb(Abramov) -0.1346213E+00 Ex_ueg -0.8741011E-01 Ec_ueg -0.1183736E-01 Delta_ex -0.8960602E-01 Delta_ec 0.1788430E-01 Delta_et -0.2448516E+00 Pxc 0.7384259E+01 Qxc -0.5010317E+01 3,-1 66 3 -1 1.880799 -0.074852 2.241472 Rho 0.2609097E+00 |GRAD(Rho)| 0.4919532E-15 GRAD(Rho)x -0.2403792E-15 GRAD(Rho)y -0.3522871E-16 GRAD(Rho)z 0.4277788E-15 Laplacian -0.1090664E+01 (-1/4)Del**2(Rho)) 0.2726659E+00 Diamond 0.3505349E+01 Metallicity -0.6730892E+01 Ellipticity 0.1635717E-01 Gb(Abramov) 0.1241035E+00 Vb(Abramov) -0.5208729E+00 Hb(Abramov) -0.3967694E+00 Ex_ueg -0.1231323E+00 Ec_ueg -0.1589650E-01 Delta_ex 0.9769034E-01 Delta_ec 0.4257636E-01 Delta_et -0.9149775E+00 Pxc 0.7745873E+01 Qxc 0.2294474E+01 3,-1 67 3 -1 -2.766124 2.628450 0.209858 Rho 0.2053794E+00 |GRAD(Rho)| 0.2709395E-15 GRAD(Rho)x 0.3897707E-16 GRAD(Rho)y -0.9313297E-16 GRAD(Rho)z -0.2514265E-15 Laplacian 0.7483159E+00 (-1/4)Del**2(Rho)) -0.1870790E+00 Diamond 0.2213901E+01 Metallicity 0.6583491E+01 Ellipticity 0.1055136E-01 Gb(Abramov) 0.3299914E+00 Vb(Abramov) -0.4729039E+00 Hb(Abramov) -0.1429125E+00 Ex_ueg -0.8949405E-01 Ec_ueg -0.1207881E-01 Delta_ex -0.8696701E-01 Delta_ec 0.1751389E-01 Delta_et -0.2413916E+00 Pxc 0.7409176E+01 Qxc -0.4965601E+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 31 32 33 67 47 41 46 44 54 55 59 57 50 56 49 27 37 40 30 29 28 62 35 31 34 61 58 53 60 65 42 63 45 38 52 66 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 11 12 12 12 15 15 15 16 18 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 26 18 21 24 18 23 25 25 21 26 1.804191 1.808369 1.988570 1.816614 2.253489 2.053567 1.871172 2.019816 1.760105 1.866079 1.763568 2.489511 2.568527 1.675763 1.945707 1.965547 1.820943 1.820687 1.817104 2.090732 1.949945 2.279619 1.839106 1.497775 2.346980 1.931667 1.809510 1.743013 1.769752 1.735265 2.491757 2.475790 1.061775 1.804267 1.808430 1.988761 1.816632 2.255759 2.054008 1.871273 2.020052 1.760136 1.866389 1.763589 2.491405 2.570848 1.675777 1.945875 1.965602 1.820995 1.820716 1.817119 2.091275 1.950028 2.281701 1.839180 1.499225 2.348856 1.931894 1.809518 1.743067 1.769981 1.735329 2.498456 2.479348 1.062097 23 24 26 23 27 26 23 24 25 24 24 29 29 24 25 25 23 23 22 27 25 27 23 24 27 23 23 25 22 24 29 29 17 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 O Ta O W O O O Ta O Ta O Ta O O As O O O O O O O O O O H -0.9891 2.0235 -1.0380 2.3313 -0.9985 -0.9267 -0.8720 1.9970 -0.9939 2.0390 -0.9912 2.1318 -1.0671 -1.0013 1.9547 -1.0249 -1.0664 -1.0403 -1.0217 -1.0115 -1.0671 -0.8639 -0.7853 -0.9752 -1.0167 0.2734 1.9369 2.1481 1.9247 2.1170 1.9350 1.9573 1.9575 2.1491 1.9341 2.1443 1.9334 2.1297 1.9180 1.9338 0.9240 1.9351 1.9159 1.9248 1.9339 1.9329 1.9261 1.9531 1.8879 1.9378 1.9325 0.5451 5.0265 6.1339 5.0864 6.1384 5.0384 4.9365 4.8822 6.1408 5.0356 6.1313 5.0294 6.0977 5.1248 5.0434 1.5661 5.0583 5.1271 5.0834 5.0639 5.0549 5.1140 4.8789 4.8642 5.0125 5.0538 0.1814 0.0258 2.6638 0.0270 3.3861 0.0251 0.0330 0.0324 2.6820 0.0241 2.6545 0.0284 2.6092 0.0244 0.0240 10.5552 0.0316 0.0235 0.0321 0.0239 0.0238 0.0271 0.0319 0.0332 0.0250 0.0305 0.0000 0.0000 14.0307 0.0000 14.0271 0.0000 0.0000 0.0000 14.0311 0.0000 14.0309 0.0000 14.0316 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 O Ta O W O O O Ta O Ta O Ta O O As O O O O O O O O O O H -1.065334 2.252994 -1.031590 2.406203 -1.081171 -1.067751 -0.915606 2.240944 -1.089424 2.257045 -0.922778 2.270917 -1.101133 -1.098875 2.270716 -1.014509 -1.105093 -1.104912 -1.103848 -1.113784 -1.082553 -0.922763 -0.729321 -1.072377 -1.096403 0.020405 -0.991219 1.827602 -0.776366 1.922977 -1.018389 -0.919161 -0.810704 1.803399 -1.032544 1.822626 -0.904433 1.821474 -0.866167 -1.030084 1.746422 -0.827833 -0.804536 -0.794161 -1.038363 -1.059433 -0.908708 -0.829341 -0.791215 -1.001846 -0.836790 0.296791 -1.016107 2.060761 -0.871924 2.023979 -1.060161 -0.937381 -0.818715 1.932546 -1.056144 2.037807 -0.990041 1.972614 -0.995863 -1.060358 1.833531 -0.871473 -0.973797 -0.885948 -1.029264 -1.064781 -0.979200 -0.834688 -0.864755 -1.028788 -0.956656 0.434804 12.05883986 11.42551262 4.38006211 17.17972356 -68.92844820 -2.38685644 6.96341769 -58.08687398 0.16527181 127.01532218 -161.1495 208.1388 -11.3819 -216.4974 -50.0705 -230.9605 Jun19-2024 17:32:09 Nodes: 1 Procs: 1 Jun19-2024 17:32:15 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:20 Nodes: 1 Procs: 1 Jun19-2024 17:32:23 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:27 Nodes: 1 Procs: 1 Jun19-2024 17:32:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 Jun19-2024 17:32:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:32:44 Nodes: 1 Procs: 1 Jun19-2024 17:32:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 17:32:50 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -7.59274323 -7.94357292 -8.21849437 -8.32676063 -8.37942156 -8.39912653 -8.42093107 -8.43702493 -8.44142837 -8.44950491 -8.45289097 -8.45737303 -8.46189388 -8.46504790 -8.46572290 -8.46849675 -8.46952510 -8.46992181 -8.47151679 -8.47232379 -8.47358003 -8.47451250 -8.47515050 -8.47561777 -8.47622924 -8.47816239 -8.47880439 -8.47987128 -8.48030727 -8.48095495 -8.48148528 -8.48193025 -8.48259474 -8.48302280 -8.48368841 -8.48430415 -8.48270338 -8.48464865 -8.48504954 -8.48525634 -8.48554438 -8.48576516 -8.48599573 -8.48610341 -8.48618019 -8.48632585 -8.48637361 -8.48640187 -8.48642837 -8.48643131 -8.48645989 -8.48647314 -8.48649908 -8.48653333 -8.48656798 -8.48662622 -8.48665855 -8.48670085 -8.48672639 -8.48678372 -8.48685506 -8.48685969 -8.48686692 -8.48685318 -8.48687581 -8.48699915 -8.48704721 -8.48717542 -8.48726583 -8.48730322 -8.48738420 -8.48738746 -8.48744234 -8.48758792 -8.48742965 -8.48760880 -8.48764385 -8.48767129 -8.48770463 -8.48771084 -8.48771241 -8.48766552 -8.48768460 -8.48769050 -8.48769271 -8.48768106 -8.48768381 -8.48767159 -8.48765916 -8.48764090 GEOMETRY CONVERGED