ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:27:10 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.07 2.28 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 Jun20-2024 04:27:10 Nodes: 1 Procs: 1 Jun20-2024 04:27:13 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:27:16 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.70 0.08 3.48 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 Jun20-2024 04:27:10 Nodes: 1 Procs: 1 Jun20-2024 04:27:13 Nodes: 1 Procs: 1 0 Jun20-2024 04:27:16 Nodes: 1 Procs: 1 Jun20-2024 04:27:19 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:27:24 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.06 1.49 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 Jun20-2024 04:27:10 Nodes: 1 Procs: 1 Jun20-2024 04:27:13 Nodes: 1 Procs: 1 0 Jun20-2024 04:27:16 Nodes: 1 Procs: 1 Jun20-2024 04:27:19 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:27:24 Nodes: 1 Procs: 1 Jun20-2024 04:27:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:27:28 Arsenic (TZP, 3p frozen) c2-55 c2-55 c2-55 c2-55 c2-55 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.10 3.73 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 Jun20-2024 04:27:10 Nodes: 1 Procs: 1 Jun20-2024 04:27:13 Nodes: 1 Procs: 1 0 Jun20-2024 04:27:16 Nodes: 1 Procs: 1 Jun20-2024 04:27:19 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:27:24 Nodes: 1 Procs: 1 Jun20-2024 04:27:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 04:27:28 Nodes: 1 Procs: 1 Jun20-2024 04:27:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:27:36 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2259.0006999999996 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0.3188151E+03 3,-3 20 3 -3 -1.704875 2.947145 0.215682 Rho 0.3187697E+03 3,-3 21 3 -3 -0.011254 -3.437663 -1.785850 Rho 0.3191241E+03 3,-3 22 3 -3 -0.743241 1.332582 3.128908 Rho 0.3188552E+03 3,-3 23 3 -3 3.061311 -1.719549 -1.889368 Rho 0.3190115E+03 3,-3 24 3 -3 2.860683 -2.117842 2.088049 Rho 0.3188781E+03 3,-3 25 3 -3 4.809332 2.527863 0.218737 Rho 0.3190510E+03 3,-3 26 3 -3 2.780349 2.104101 2.094439 Rho 0.3189272E+03 3,-3 27 3 -3 -4.230201 -0.028297 -0.091192 Rho 0.3187972E+03 3,-3 28 3 -3 0.415246 -3.521877 2.035407 Rho 0.3188604E+03 3,-3 29 3 -3 2.157513 3.583896 -0.056411 Rho 0.3188542E+03 3,-3 30 3 -3 -3.237618 -1.346190 2.146654 Rho 0.3189724E+03 3,-3 31 3 -3 -4.619717 -2.964563 0.235602 Rho 0.3189471E+03 3,-3 32 3 -3 -3.184726 1.355911 2.097878 Rho 0.3189650E+03 3,-3 33 3 -3 2.063456 -3.670173 -0.080410 Rho 0.3188296E+03 3,-3 34 3 -3 0.456674 3.453915 2.094869 Rho 0.3189590E+03 3,-3 35 3 -3 -0.211508 -5.455858 0.105902 Rho 0.3190416E+03 3,-3 36 3 -3 1.439815 -2.554493 4.612916 Rho 0.3189638E+03 3,-3 37 3 -3 -0.170763 5.494518 0.206969 Rho 0.3189428E+03 3,-3 38 3 -3 -2.877452 0.033083 4.607475 Rho 0.3190491E+03 3,-3 39 3 -3 0.086850 3.676054 -0.098681 Rho 0.3882647E+07 3,-3 40 3 -3 3.126578 -1.937385 -0.061472 Rho 0.3882647E+07 3,-3 41 3 -3 -3.266326 1.750684 -0.120548 Rho 0.3882647E+07 3,-3 42 3 -3 -3.242599 -1.757827 -0.088548 Rho 0.3882647E+07 3,-3 43 3 -3 1.132656 -1.919376 2.904518 Rho 0.3882648E+07 3,-3 44 3 -3 0.001294 -0.011406 -0.334891 Rho 0.4276105E+05 3,-3 45 3 +1 -0.480586 -0.832619 1.470734 Rho 0.5673829E-02 |GRAD(Rho)| 0.1593269E-16 GRAD(Rho)x 0.7338609E-18 GRAD(Rho)y 0.3126850E-17 GRAD(Rho)z -0.1560561E-16 Laplacian 0.2128243E-01 (-1/4)Del**2(Rho)) -0.5320607E-02 Diamond 0.3449692E-03 Metallicity 0.5844119E+00 Ellipticity -0.1394981E+01 Gb(Abramov) 0.4065309E-02 Vb(Abramov) -0.2810011E-02 Hb(Abramov) 0.1255298E-02 Ex_ueg -0.7474004E-03 Ec_ueg -0.1760247E-03 Delta_ex -0.8936314E-03 Delta_ec 0.3293515E-03 Delta_et -0.1993364E-02 Pxc 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Delta_ec 0.8167902E-04 Delta_et -0.5203597E-03 Pxc 0.4858848E+01 Qxc -0.4884235E+01 3,+3 48 3 -1 -3.979338 -2.402086 0.086353 Rho 0.1774172E+00 |GRAD(Rho)| 0.2652497E-14 GRAD(Rho)x -0.2576715E-14 GRAD(Rho)y 0.6015154E-15 GRAD(Rho)z -0.1856290E-15 Laplacian 0.6747503E+00 (-1/4)Del**2(Rho)) -0.1686876E+00 Diamond 0.1686036E+01 Metallicity 0.5720881E+01 Ellipticity 0.1955245E-01 Gb(Abramov) 0.2732987E+00 Vb(Abramov) -0.3779097E+00 Hb(Abramov) -0.1046111E+00 Ex_ueg -0.7362851E-01 Ec_ueg -0.1022114E-01 Delta_ex -0.7565423E-01 Delta_ec 0.1659077E-01 Delta_et -0.2260496E+00 Pxc 0.7203549E+01 Qxc -0.4560018E+01 3,-1 49 3 -1 -4.025414 2.369532 0.055634 Rho 0.1765994E+00 |GRAD(Rho)| 0.1839678E-14 GRAD(Rho)x 0.2661716E-16 GRAD(Rho)y 0.5221518E-15 GRAD(Rho)z -0.1763821E-14 Laplacian 0.6682623E+00 (-1/4)Del**2(Rho)) -0.1670656E+00 Diamond 0.1662881E+01 Metallicity 0.5732117E+01 Ellipticity 0.1781551E-01 Gb(Abramov) 0.2709836E+00 Vb(Abramov) -0.3749016E+00 Hb(Abramov) -0.1039180E+00 Ex_ueg -0.7317636E-01 Ec_ueg -0.1016748E-01 Delta_ex -0.7485849E-01 Delta_ec 0.1648388E-01 Delta_et -0.2245716E+00 Pxc 0.7197095E+01 Qxc -0.4541315E+01 3,-1 50 3 -1 -3.756099 -0.837196 -0.087782 Rho 0.1256371E+00 |GRAD(Rho)| 0.6208235E-16 GRAD(Rho)x 0.6128453E-16 GRAD(Rho)y -0.9920450E-17 GRAD(Rho)z -0.9547650E-19 Laplacian 0.5009672E+00 (-1/4)Del**2(Rho)) -0.1252418E+00 Diamond 0.8413145E+00 Metallicity 0.4335111E+01 Ellipticity 0.2353038E-01 Gb(Abramov) 0.1739840E+00 Vb(Abramov) -0.2227263E+00 Hb(Abramov) -0.4874225E-01 Ex_ueg -0.4647386E-01 Ec_ueg -0.6902702E-02 Delta_ex -0.5179479E-01 Delta_ec 0.1373742E-01 Delta_et -0.1787886E+00 Pxc 0.6732706E+01 Qxc -0.3770344E+01 3,-1 51 3 +1 -3.433402 -0.003903 1.266734 Rho 0.1077553E-01 |GRAD(Rho)| 0.3012013E-14 GRAD(Rho)x -0.2671730E-15 GRAD(Rho)y -0.2999685E-14 GRAD(Rho)z -0.5225738E-16 Laplacian 0.4654504E-01 (-1/4)Del**2(Rho)) -0.1163626E-01 Diamond 0.1385579E-02 Metallicity 0.7782823E+00 Ellipticity -0.1225230E+01 Gb(Abramov) 0.9266890E-02 Vb(Abramov) -0.6897519E-02 Hb(Abramov) 0.2369371E-02 Ex_ueg -0.1757801E-02 Ec_ueg -0.4033422E-03 Delta_ex -0.2149487E-02 Delta_ec 0.4708993E-03 Delta_et -0.3546683E-02 Pxc 0.4358088E+01 Qxc -0.4564642E+01 3,+1 52 3 +1 -0.888101 -1.555421 0.170766 Rho 0.8408346E-02 |GRAD(Rho)| 0.1462078E-13 GRAD(Rho)x 0.5233086E-14 GRAD(Rho)y -0.1359593E-13 GRAD(Rho)z -0.1238050E-14 Laplacian 0.3329051E-01 (-1/4)Del**2(Rho)) -0.8322626E-02 Diamond 0.8690378E-03 Metallicity 0.7196872E+00 Ellipticity -0.1425531E+01 Gb(Abramov) 0.6546699E-02 Vb(Abramov) -0.4770771E-02 Hb(Abramov) 0.1775928E-02 Ex_ueg -0.1262794E-02 Ec_ueg -0.2964132E-03 Delta_ex -0.1514558E-02 Delta_ec 0.4726673E-03 Delta_et -0.3208531E-02 Pxc 0.4260249E+01 Qxc -0.3204279E+01 3,+1 53 3 +1 1.784102 -0.021277 0.173352 Rho 0.8475302E-02 |GRAD(Rho)| 0.7543701E-17 GRAD(Rho)x 0.6996426E-18 GRAD(Rho)y -0.7292437E-17 GRAD(Rho)z 0.1799523E-17 Laplacian 0.3366775E-01 (-1/4)Del**2(Rho)) -0.8416938E-02 Diamond 0.8820536E-03 Metallicity 0.7210926E+00 Ellipticity -0.1417153E+01 Gb(Abramov) 0.6622857E-02 Vb(Abramov) -0.4828777E-02 Hb(Abramov) 0.1794081E-02 Ex_ueg -0.1276219E-02 Ec_ueg -0.2994043E-03 Delta_ex -0.1531858E-02 Delta_ec 0.4727898E-03 Delta_et -0.3220171E-02 Pxc 0.4262529E+01 Qxc -0.3240040E+01 3,+1 54 3 -1 -3.765664 0.805857 -0.103126 Rho 0.1155692E+00 |GRAD(Rho)| 0.8537091E-14 GRAD(Rho)x 0.8293740E-14 GRAD(Rho)y -0.1363344E-14 GRAD(Rho)z 0.1495690E-14 Laplacian 0.4669959E+00 (-1/4)Del**2(Rho)) -0.1167490E+00 Diamond 0.7096169E+00 Metallicity 0.4046105E+01 Ellipticity 0.1708806E-01 Gb(Abramov) 0.1565624E+00 Vb(Abramov) -0.1963759E+00 Hb(Abramov) -0.3981345E-01 Ex_ueg -0.4157588E-01 Ec_ueg -0.6277471E-02 Delta_ex -0.4734140E-01 Delta_ec 0.1306199E-01 Delta_et -0.1674706E+00 Pxc 0.6623029E+01 Qxc -0.3624364E+01 3,-1 55 3 -1 -3.216004 1.538483 1.039230 Rho 0.6484112E-01 |GRAD(Rho)| 0.4717142E-14 GRAD(Rho)x 0.3237394E-14 GRAD(Rho)y -0.3350038E-14 GRAD(Rho)z -0.7402390E-15 Laplacian 0.2717394E+00 (-1/4)Del**2(Rho)) -0.6793485E-01 Diamond 0.2057719E+00 Metallicity 0.2653860E+01 Ellipticity 0.1619744E-01 Gb(Abramov) 0.7533817E-01 Vb(Abramov) -0.8274148E-01 Hb(Abramov) -0.7403318E-02 Ex_ueg -0.1923914E-01 Ec_ueg -0.3250322E-02 Delta_ex -0.2418870E-01 Delta_ec 0.8604893E-02 Delta_et -0.9724830E-01 Pxc 0.5919149E+01 Qxc -0.2811040E+01 3,-1 56 3 +3 -0.941954 1.606734 1.298467 Rho 0.3301955E-02 |GRAD(Rho)| 0.6583828E-16 GRAD(Rho)x -0.1665672E-16 GRAD(Rho)y 0.6326248E-16 GRAD(Rho)z -0.7422321E-17 Laplacian 0.1324286E-01 (-1/4)Del**2(Rho)) -0.3310714E-02 Diamond 0.7735971E-04 Metallicity 0.3809928E+00 Ellipticity -0.1551547E+00 Gb(Abramov) 0.2417369E-02 Vb(Abramov) -0.1524024E-02 Hb(Abramov) 0.8933449E-03 Ex_ueg -0.3631448E-03 Ec_ueg -0.7458722E-04 Delta_ex -0.4485600E-03 Delta_ec 0.1299974E-03 Delta_et -0.7419814E-03 Pxc 0.4868727E+01 Qxc -0.3450530E+01 3,+3 57 3 -1 -3.219987 1.796377 -1.104374 Rho 0.1853654E+00 |GRAD(Rho)| 0.4842823E-15 GRAD(Rho)x -0.1252829E-15 GRAD(Rho)y 0.4943623E-16 GRAD(Rho)z 0.4651769E-15 Laplacian 0.7286558E+00 (-1/4)Del**2(Rho)) -0.1821639E+00 Diamond 0.1902049E+01 Metallicity 0.5699087E+01 Ellipticity 0.2049326E-02 Gb(Abramov) 0.2944707E+00 Vb(Abramov) -0.4067774E+00 Hb(Abramov) -0.1123067E+00 Ex_ueg -0.7805907E-01 Ec_ueg -0.1074468E-01 Delta_ex -0.8247492E-01 Delta_ec 0.1748217E-01 Delta_et -0.2386120E+00 Pxc 0.7264902E+01 Qxc -0.4717660E+01 3,-1 58 3 +1 -1.232803 2.135249 1.682350 Rho 0.4058415E-02 |GRAD(Rho)| 0.8419597E-17 GRAD(Rho)x -0.2691994E-17 GRAD(Rho)y 0.3141398E-17 GRAD(Rho)z -0.7333103E-17 Laplacian 0.1567235E-01 (-1/4)Del**2(Rho)) -0.3918089E-02 Diamond 0.2862686E-03 Metallicity 0.4540180E+00 Ellipticity -0.3505312E+01 Gb(Abramov) 0.2908540E-02 Vb(Abramov) -0.1898990E-02 Hb(Abramov) 0.1009549E-02 Ex_ueg -0.4781091E-03 Ec_ueg -0.1066204E-03 Delta_ex -0.7613689E-03 Delta_ec 0.5156821E-03 Delta_et -0.2621011E-02 Pxc 0.4484220E+01 Qxc -0.1476431E+01 3,+1 59 3 -1 -3.163775 -1.836716 -1.065529 Rho 0.1881689E+00 |GRAD(Rho)| 0.3412234E-15 GRAD(Rho)x -0.1342649E-15 GRAD(Rho)y -0.2381857E-16 GRAD(Rho)z 0.3127923E-15 Laplacian 0.7378650E+00 (-1/4)Del**2(Rho)) -0.1844662E+00 Diamond 0.1959426E+01 Metallicity 0.5770537E+01 Ellipticity 0.5612033E-02 Gb(Abramov) 0.3003890E+00 Vb(Abramov) -0.4163118E+00 Hb(Abramov) -0.1159228E+00 Ex_ueg -0.7963714E-01 Ec_ueg -0.1093021E-01 Delta_ex -0.8382242E-01 Delta_ec 0.1760992E-01 Delta_et -0.2406351E+00 Pxc 0.7285969E+01 Qxc -0.4759954E+01 3,-1 60 3 -1 -3.230281 -1.536918 1.079832 Rho 0.6191507E-01 |GRAD(Rho)| 0.4236031E-14 GRAD(Rho)x -0.2784668E-15 GRAD(Rho)y -0.1013405E-14 GRAD(Rho)z -0.4103587E-14 Laplacian 0.2599341E+00 (-1/4)Del**2(Rho)) -0.6498354E-01 Diamond 0.1852142E+00 Metallicity 0.2568880E+01 Ellipticity 0.1714298E-01 Gb(Abramov) 0.7114484E-01 Vb(Abramov) -0.7730614E-01 Hb(Abramov) -0.6161304E-02 Ex_ueg -0.1809035E-01 Ec_ueg -0.3083372E-02 Delta_ex -0.2288045E-01 Delta_ec 0.8254006E-02 Delta_et -0.9219670E-01 Pxc 0.5867066E+01 Qxc -0.2772042E+01 3,-1 61 3 +1 -2.486141 -0.789976 1.075272 Rho 0.1920272E-01 |GRAD(Rho)| 0.2138038E-16 GRAD(Rho)x 0.3092190E-17 GRAD(Rho)y 0.1679113E-16 GRAD(Rho)z -0.1286922E-16 Laplacian 0.6918153E-01 (-1/4)Del**2(Rho)) -0.1729538E-01 Diamond 0.6270410E-02 Metallicity 0.1371600E+01 Ellipticity -0.3315451E+01 Gb(Abramov) 0.1548398E-01 Vb(Abramov) -0.1367258E-01 Hb(Abramov) 0.1811402E-02 Ex_ueg -0.3797828E-02 Ec_ueg -0.8015112E-03 Delta_ex -0.4008630E-02 Delta_ec 0.1167074E-02 Delta_et -0.9649051E-02 Pxc 0.4738335E+01 Qxc -0.3434770E+01 3,+1 62 3 -1 -1.443612 -0.667650 3.014798 Rho 0.1502425E+00 |GRAD(Rho)| 0.7896870E-14 GRAD(Rho)x 0.4727826E-14 GRAD(Rho)y -0.2343503E-14 GRAD(Rho)z -0.5875049E-14 Laplacian 0.6168841E+00 (-1/4)Del**2(Rho)) -0.1542210E+00 Diamond 0.1247025E+01 Metallicity 0.4743124E+01 Ellipticity 0.1743344E-01 Gb(Abramov) 0.2247289E+00 Vb(Abramov) -0.2952368E+00 Hb(Abramov) -0.7050791E-01 Ex_ueg -0.5898963E-01 Ec_ueg -0.8459043E-02 Delta_ex -0.6621899E-01 Delta_ec 0.1554754E-01 Delta_et -0.2067885E+00 Pxc 0.6973558E+01 Qxc -0.4259129E+01 3,-1 63 3 -1 -2.756799 -0.722734 2.500650 Rho 0.1797890E+00 |GRAD(Rho)| 0.2510133E-15 GRAD(Rho)x -0.1141665E-15 GRAD(Rho)y -0.8578750E-16 GRAD(Rho)z 0.2064321E-15 Laplacian 0.6871965E+00 (-1/4)Del**2(Rho)) -0.1717991E+00 Diamond 0.1731462E+01 Metallicity 0.5742982E+01 Ellipticity 0.2404378E-01 Gb(Abramov) 0.2789726E+00 Vb(Abramov) -0.3861461E+00 Hb(Abramov) -0.1071735E+00 Ex_ueg -0.7494383E-01 Ec_ueg -0.1037699E-01 Delta_ex -0.7720297E-01 Delta_ec 0.1665281E-01 Delta_et -0.2266804E+00 Pxc 0.7222114E+01 Qxc -0.4636034E+01 3,-1 64 3 +3 -3.098848 -0.009848 1.108850 Rho 0.1030432E-01 |GRAD(Rho)| 0.8941308E-17 GRAD(Rho)x 0.7331386E-17 GRAD(Rho)y 0.3585774E-17 GRAD(Rho)z -0.3652396E-17 Laplacian 0.4358430E-01 (-1/4)Del**2(Rho)) -0.1089607E-01 Diamond 0.7497325E-03 Metallicity 0.7714637E+00 Ellipticity -0.4627211E+00 Gb(Abramov) 0.8665037E-02 Vb(Abramov) -0.6434000E-02 Hb(Abramov) 0.2231037E-02 Ex_ueg -0.1656066E-02 Ec_ueg -0.3818675E-03 Delta_ex -0.1822047E-02 Delta_ec 0.1435987E-03 Delta_et -0.1385579E-02 Pxc 0.4336755E+01 Qxc -0.1268846E+02 3,+3 65 3 +1 -0.894410 1.544789 0.110675 Rho 0.8050622E-02 |GRAD(Rho)| 0.1820162E-14 GRAD(Rho)x 0.1278833E-14 GRAD(Rho)y -0.1255702E-14 GRAD(Rho)z 0.3174738E-15 Laplacian 0.3078461E-01 (-1/4)Del**2(Rho)) -0.7696151E-02 Diamond 0.7574611E-03 Metallicity 0.7238724E+00 Ellipticity -0.1446261E+01 Gb(Abramov) 0.6059273E-02 Vb(Abramov) -0.4422394E-02 Hb(Abramov) 0.1636879E-02 Ex_ueg -0.1191675E-02 Ec_ueg -0.2804669E-03 Delta_ex -0.1385326E-02 Delta_ec 0.4371211E-03 Delta_et -0.2934055E-02 Pxc 0.4248896E+01 Qxc -0.3169205E+01 3,+1 66 3 -1 -2.434683 2.379436 0.054134 Rho 0.1208383E+00 |GRAD(Rho)| 0.5638016E-14 GRAD(Rho)x -0.5342216E-14 GRAD(Rho)y 0.1732975E-14 GRAD(Rho)z 0.4947215E-15 Laplacian 0.5125816E+00 (-1/4)Del**2(Rho)) -0.1281454E+00 Diamond 0.8248753E+00 Metallicity 0.3970617E+01 Ellipticity 0.5250864E-02 Gb(Abramov) 0.1702330E+00 Vb(Abramov) -0.2123206E+00 Hb(Abramov) -0.4208758E-01 Ex_ueg -0.4412228E-01 Ec_ueg -0.6603813E-02 Delta_ex -0.5255335E-01 Delta_ec 0.1426463E-01 Delta_et -0.1845050E+00 Pxc 0.6681335E+01 Qxc -0.3684171E+01 3,-1 67 3 -1 -2.573993 0.014175 3.832306 Rho 0.2066811E+00 |GRAD(Rho)| 0.2042796E-15 GRAD(Rho)x -0.1098568E-15 GRAD(Rho)y 0.1778769E-18 GRAD(Rho)z 0.1722255E-15 Laplacian 0.7490810E+00 (-1/4)Del**2(Rho)) -0.1872702E+00 Diamond 0.2234182E+01 Metallicity 0.6646390E+01 Ellipticity 0.1948575E-02 Gb(Abramov) 0.3322920E+00 Vb(Abramov) -0.4773137E+00 Hb(Abramov) -0.1450218E+00 Ex_ueg -0.9025117E-01 Ec_ueg -0.1216636E-01 Delta_ex -0.8720410E-01 Delta_ec 0.1751428E-01 Delta_et -0.2415611E+00 Pxc 0.7418089E+01 Qxc -0.4979027E+01 3,-1 68 3 -1 -2.401294 0.855210 0.086108 Rho 0.4033161E-01 |GRAD(Rho)| 0.1244991E-14 GRAD(Rho)x -0.8862180E-15 GRAD(Rho)y 0.8548218E-15 GRAD(Rho)z -0.1841180E-15 Laplacian 0.1620794E+00 (-1/4)Del**2(Rho)) -0.4051986E-01 Diamond 0.6589224E-01 Metallicity 0.2016637E+01 Ellipticity 0.2574589E-01 Gb(Abramov) 0.4063221E-01 Vb(Abramov) -0.4074457E-01 Hb(Abramov) -0.1123579E-03 Ex_ueg -0.1021517E-01 Ec_ueg -0.1887861E-02 Delta_ex -0.1290474E-01 Delta_ec 0.5302445E-02 Delta_et -0.5287058E-01 Pxc 0.5410979E+01 Qxc -0.2433734E+01 3,-1 69 3 +1 -2.493626 0.808477 0.992308 Rho 0.1972212E-01 |GRAD(Rho)| 0.2102825E-16 GRAD(Rho)x 0.1936089E-16 GRAD(Rho)y -0.7698948E-17 GRAD(Rho)z -0.2840686E-17 Laplacian 0.7152907E-01 (-1/4)Del**2(Rho)) -0.1788227E-01 Diamond 0.6491420E-02 Metallicity 0.1386926E+01 Ellipticity -0.2907235E+01 Gb(Abramov) 0.1605507E-01 Vb(Abramov) -0.1422788E-01 Hb(Abramov) 0.1827193E-02 Ex_ueg -0.3935409E-02 Ec_ueg -0.8268410E-03 Delta_ex -0.4138982E-02 Delta_ec 0.1144475E-02 Delta_et -0.9549953E-02 Pxc 0.4759571E+01 Qxc -0.3616490E+01 3,+1 70 3 -1 -1.915462 -0.008566 1.602893 Rho 0.2613633E-01 |GRAD(Rho)| 0.6790137E-14 GRAD(Rho)x 0.1479037E-14 GRAD(Rho)y -0.3118074E-17 GRAD(Rho)z -0.6627096E-14 Laplacian 0.9212529E-01 (-1/4)Del**2(Rho)) -0.2303132E-01 Diamond 0.1756103E-01 Metallicity 0.1721770E+01 Ellipticity 0.9111547E-01 Gb(Abramov) 0.2196332E-01 Vb(Abramov) -0.2089533E-01 Hb(Abramov) 0.1067999E-02 Ex_ueg -0.5728547E-02 Ec_ueg -0.1146095E-02 Delta_ex -0.6284577E-02 Delta_ec 0.2431635E-02 Delta_et -0.2152483E-01 Pxc 0.4998318E+01 Qxc -0.2584506E+01 3,-1 71 3 -1 -2.726036 0.720581 2.473343 Rho 0.1747099E+00 |GRAD(Rho)| 0.1070478E-08 GRAD(Rho)x -0.5426728E-09 GRAD(Rho)y 0.7805506E-09 GRAD(Rho)z -0.4921084E-09 Laplacian 0.6765246E+00 (-1/4)Del**2(Rho)) -0.1691311E+00 Diamond 0.1637506E+01 Metallicity 0.5561502E+01 Ellipticity 0.2618633E-01 Gb(Abramov) 0.2695246E+00 Vb(Abramov) -0.3699181E+00 Hb(Abramov) -0.1003935E+00 Ex_ueg -0.7213428E-01 Ec_ueg -0.1004365E-01 Delta_ex -0.7538254E-01 Delta_ec 0.1638126E-01 Delta_et -0.2219024E+00 Pxc 0.7182081E+01 Qxc -0.4601753E+01 3,-1 72 3 +3 -0.915706 -1.580897 1.300400 Rho 0.3700186E-02 |GRAD(Rho)| 0.4547706E-17 GRAD(Rho)x 0.4498686E-17 GRAD(Rho)y -0.3072431E-19 GRAD(Rho)z -0.6652140E-18 Laplacian 0.1498855E-01 (-1/4)Del**2(Rho)) -0.3747138E-02 Diamond 0.9684397E-04 Metallicity 0.4069672E+00 Ellipticity -0.2112151E+00 Gb(Abramov) 0.2752252E-02 Vb(Abramov) -0.1757367E-02 Hb(Abramov) 0.9948856E-03 Ex_ueg -0.4226846E-03 Ec_ueg -0.9141264E-04 Delta_ex -0.5148295E-03 Delta_ec 0.1340438E-03 Delta_et -0.8045466E-03 Pxc 0.4623919E+01 Qxc -0.3840754E+01 3,+3 73 3 +1 -1.374075 -2.019515 1.705633 Rho 0.4634222E-02 |GRAD(Rho)| 0.5954654E-17 GRAD(Rho)x 0.1384153E-17 GRAD(Rho)y 0.1160411E-17 GRAD(Rho)z 0.5674105E-17 Laplacian 0.1822875E-01 (-1/4)Del**2(Rho)) -0.4557188E-02 Diamond 0.3814172E-03 Metallicity 0.4869498E+00 Ellipticity -0.3093727E+01 Gb(Abramov) 0.3407979E-02 Vb(Abramov) -0.2258770E-02 Hb(Abramov) 0.1149209E-02 Ex_ueg -0.5706294E-03 Ec_ueg -0.1312060E-03 Delta_ex -0.8907193E-03 Delta_ec 0.5695720E-03 Delta_et -0.3025235E-02 Pxc 0.4349111E+01 Qxc -0.1563840E+01 3,+1 74 3 -1 -2.385690 -0.875913 0.104458 Rho 0.4449060E-01 |GRAD(Rho)| 0.7137909E-16 GRAD(Rho)x -0.5882390E-16 GRAD(Rho)y -0.3676885E-16 GRAD(Rho)z 0.1681593E-16 Laplacian 0.1800646E+00 (-1/4)Del**2(Rho)) -0.4501616E-01 Diamond 0.8342828E-01 Metallicity 0.2137791E+01 Ellipticity 0.1957044E-01 Gb(Abramov) 0.4604996E-01 Vb(Abramov) -0.4708376E-01 Hb(Abramov) -0.1033800E-02 Ex_ueg -0.1164330E-01 Ec_ueg -0.2112677E-02 Delta_ex -0.1467325E-01 Delta_ec 0.5868324E-02 Delta_et -0.6010104E-01 Pxc 0.5511158E+01 Qxc -0.2500417E+01 3,-1 75 3 +1 2.448321 -0.053690 1.731884 Rho 0.4485061E-02 |GRAD(Rho)| 0.1432923E-15 GRAD(Rho)x 0.1985089E-16 GRAD(Rho)y -0.1334447E-15 GRAD(Rho)z 0.4828182E-16 Laplacian 0.1741656E-01 (-1/4)Del**2(Rho)) -0.4354141E-02 Diamond 0.3616117E-03 Metallicity 0.4826118E+00 Ellipticity -0.4068398E+01 Gb(Abramov) 0.3252987E-02 Vb(Abramov) -0.2151834E-02 Hb(Abramov) 0.1101154E-02 Ex_ueg -0.5462728E-03 Ec_ueg -0.1248206E-03 Delta_ex -0.8595427E-03 Delta_ec 0.5688401E-03 Delta_et -0.2981628E-02 Pxc 0.4376462E+01 Qxc -0.1511045E+01 3,+1 76 3 -1 -1.428092 0.692297 3.027252 Rho 0.1203400E+00 |GRAD(Rho)| 0.3352092E-15 GRAD(Rho)x -0.3137410E-15 GRAD(Rho)y -0.1090301E-15 GRAD(Rho)z 0.4521292E-16 Laplacian 0.4980875E+00 (-1/4)Del**2(Rho)) -0.1245219E+00 Diamond 0.7740702E+00 Metallicity 0.4058116E+01 Ellipticity 0.1346465E-01 Gb(Abramov) 0.1672353E+00 Vb(Abramov) -0.2099487E+00 Hb(Abramov) -0.4271341E-01 Ex_ueg -0.4387986E-01 Ec_ueg -0.6572868E-02 Delta_ex -0.5070332E-01 Delta_ec 0.1331360E-01 Delta_et -0.1711845E+00 Pxc 0.6675908E+01 Qxc -0.3808386E+01 3,-1 77 3 +1 -0.487815 0.826462 1.485900 Rho 0.5223276E-02 |GRAD(Rho)| 0.6556480E-17 GRAD(Rho)x -0.5168691E-17 GRAD(Rho)y 0.2482582E-17 GRAD(Rho)z 0.3179441E-17 Laplacian 0.1950320E-01 (-1/4)Del**2(Rho)) -0.4875800E-02 Diamond 0.2878934E-03 Metallicity 0.5555787E+00 Ellipticity -0.1387854E+01 Gb(Abramov) 0.3702015E-02 Vb(Abramov) -0.2528230E-02 Hb(Abramov) 0.1173785E-02 Ex_ueg -0.6693332E-03 Ec_ueg -0.1565339E-03 Delta_ex -0.8075837E-03 Delta_ec 0.3100309E-03 Delta_et -0.1828283E-02 Pxc 0.4275963E+01 Qxc -0.2604849E+01 3,+1 78 3 +1 1.679453 1.727662 1.314107 Rho 0.2117000E-01 |GRAD(Rho)| 0.4214143E-14 GRAD(Rho)x 0.2003622E-14 GRAD(Rho)y -0.3704745E-14 GRAD(Rho)z 0.1391476E-15 Laplacian 0.7986356E-01 (-1/4)Del**2(Rho)) -0.1996589E-01 Diamond 0.9065763E-02 Metallicity 0.1397867E+01 Ellipticity -0.5963460E+01 Gb(Abramov) 0.1796220E-01 Vb(Abramov) -0.1595852E-01 Hb(Abramov) 0.2003685E-02 Ex_ueg -0.4325267E-02 Ec_ueg -0.8978835E-03 Delta_ex -0.4854992E-02 Delta_ec 0.1538272E-02 Delta_et -0.1296870E-01 Pxc 0.4817180E+01 Qxc -0.3156134E+01 3,+1 79 3 -1 -0.825101 -3.283471 0.161855 Rho 0.1528458E+00 |GRAD(Rho)| 0.7152869E-14 GRAD(Rho)x 0.9659157E-15 GRAD(Rho)y -0.7087186E-14 GRAD(Rho)z -0.4836897E-16 Laplacian 0.6215812E+00 (-1/4)Del**2(Rho)) -0.1553953E+00 Diamond 0.1285608E+01 Metallicity 0.4844006E+01 Ellipticity 0.9885894E-02 Gb(Abramov) 0.2290528E+00 Vb(Abramov) -0.3027103E+00 Hb(Abramov) -0.7365752E-01 Ex_ueg -0.6035639E-01 Ec_ueg -0.8625937E-02 Delta_ex -0.6703441E-01 Delta_ec 0.1564900E-01 Delta_et -0.2087436E+00 Pxc 0.6997082E+01 Qxc -0.4283623E+01 3,-1 80 3 -1 -0.862152 3.281612 0.064392 Rho 0.1325326E+00 |GRAD(Rho)| 0.8716621E-16 GRAD(Rho)x 0.5795061E-16 GRAD(Rho)y 0.6358846E-16 GRAD(Rho)z 0.1400654E-16 Laplacian 0.5586443E+00 (-1/4)Del**2(Rho)) -0.1396611E+00 Diamond 0.9982463E+00 Metallicity 0.4249609E+01 Ellipticity 0.5613035E-02 Gb(Abramov) 0.1920249E+00 Vb(Abramov) -0.2443887E+00 Hb(Abramov) -0.5236381E-01 Ex_ueg -0.4990553E-01 Ec_ueg -0.7334910E-02 Delta_ex -0.5847505E-01 Delta_ec 0.1508317E-01 Delta_et -0.1980168E+00 Pxc 0.6803837E+01 Qxc -0.3876841E+01 3,-1 81 3 +1 0.977880 -0.003260 1.503760 Rho 0.5313034E-02 |GRAD(Rho)| 0.4172106E-15 GRAD(Rho)x -0.2220906E-16 GRAD(Rho)y 0.3883821E-15 GRAD(Rho)z -0.1507672E-15 Laplacian 0.1967937E-01 (-1/4)Del**2(Rho)) -0.4919843E-02 Diamond 0.2893022E-03 Metallicity 0.5664647E+00 Ellipticity -0.1375241E+01 Gb(Abramov) 0.3744382E-02 Vb(Abramov) -0.2568920E-02 Hb(Abramov) 0.1175461E-02 Ex_ueg -0.6847128E-03 Ec_ueg -0.1604087E-03 Delta_ex -0.8113338E-03 Delta_ec 0.3006561E-03 Delta_et -0.1790907E-02 Pxc 0.4268552E+01 Qxc -0.2698544E+01 3,+1 82 3 +3 1.577124 -2.678131 1.131047 Rho 0.1100956E-01 |GRAD(Rho)| 0.2990507E-14 GRAD(Rho)x -0.1392298E-14 GRAD(Rho)y 0.2275500E-14 GRAD(Rho)z -0.1351569E-14 Laplacian 0.4487423E-01 (-1/4)Del**2(Rho)) -0.1121856E-01 Diamond 0.7761303E-03 Metallicity 0.8366929E+00 Ellipticity -0.5698864E+00 Gb(Abramov) 0.9043453E-02 Vb(Abramov) -0.6868348E-02 Hb(Abramov) 0.2175105E-02 Ex_ueg -0.1808888E-02 Ec_ueg -0.4140421E-03 Delta_ex -0.1890006E-02 Delta_ec 0.1068841E-03 Delta_et -0.1166099E-02 Pxc 0.4368851E+01 Qxc -0.1768275E+02 3,+3 83 3 -1 0.041156 -3.546396 -0.965030 Rho 0.2087258E+00 |GRAD(Rho)| 0.3302010E-13 GRAD(Rho)x 0.6068483E-16 GRAD(Rho)y -0.6313133E-14 GRAD(Rho)z 0.3241092E-13 Laplacian 0.8299782E+00 (-1/4)Del**2(Rho)) -0.2074945E+00 Diamond 0.2456143E+01 Metallicity 0.6097802E+01 Ellipticity 0.3214311E-02 Gb(Abramov) 0.3492065E+00 Vb(Abramov) -0.4909184E+00 Hb(Abramov) -0.1417119E+00 Ex_ueg -0.9144357E-01 Ec_ueg -0.1230407E-01 Delta_ex -0.9655285E-01 Delta_ec 0.1879444E-01 Delta_et -0.2573797E+00 Pxc 0.7431978E+01 Qxc -0.5137309E+01 3,-1 84 3 -1 1.139081 -3.657795 -0.043266 Rho 0.1352495E+00 |GRAD(Rho)| 0.2206957E-15 GRAD(Rho)x -0.2089258E-15 GRAD(Rho)y 0.7096442E-16 GRAD(Rho)z -0.4546873E-17 Laplacian 0.5175842E+00 (-1/4)Del**2(Rho)) -0.1293961E+00 Diamond 0.9273548E+00 Metallicity 0.4744514E+01 Ellipticity 0.2660441E-01 Gb(Abramov) 0.1885843E+00 Vb(Abramov) -0.2477725E+00 Hb(Abramov) -0.5918822E-01 Ex_ueg -0.5127426E-01 Ec_ueg -0.7506067E-02 Delta_ex -0.5420940E-01 Delta_ec 0.1349201E-01 Delta_et -0.1769238E+00 Pxc 0.6831042E+01 Qxc -0.4017890E+01 3,-1 85 3 -1 0.122789 1.591223 3.032880 Rho 0.1411922E+00 |GRAD(Rho)| 0.7526852E-13 GRAD(Rho)x 0.1945126E-13 GRAD(Rho)y 0.6563874E-13 GRAD(Rho)z -0.3128186E-13 Laplacian 0.5804634E+00 (-1/4)Del**2(Rho)) -0.1451159E+00 Diamond 0.1089724E+01 Metallicity 0.4544885E+01 Ellipticity 0.1618459E-01 Gb(Abramov) 0.2066664E+00 Vb(Abramov) -0.2682169E+00 Hb(Abramov) -0.6155052E-01 Ex_ueg -0.5429994E-01 Ec_ueg -0.7882095E-02 Delta_ex -0.6137513E-01 Delta_ec 0.1486944E-01 Delta_et -0.1960539E+00 Pxc 0.6889024E+01 Qxc -0.4127602E+01 3,-1 86 3 -1 0.443839 2.491437 0.104957 Rho 0.4214481E-01 |GRAD(Rho)| 0.3935063E-14 GRAD(Rho)x -0.9572531E-17 GRAD(Rho)y 0.1852835E-14 GRAD(Rho)z 0.3471546E-14 Laplacian 0.1696416E+00 (-1/4)Del**2(Rho)) -0.4241041E-01 Diamond 0.7335244E-01 Metallicity 0.2073262E+01 Ellipticity 0.1589042E-01 Gb(Abramov) 0.4292825E-01 Vb(Abramov) -0.4344610E-01 Hb(Abramov) -0.5178425E-03 Ex_ueg -0.1083205E-01 Ec_ueg -0.1985505E-02 Delta_ex -0.1365981E-01 Delta_ec 0.5562115E-02 Delta_et -0.5613468E-01 Pxc 0.5455561E+01 Qxc -0.2455865E+01 3,-1 87 3 -1 0.394393 -0.686218 0.002591 Rho 0.1593487E+00 |GRAD(Rho)| 0.3603092E-15 GRAD(Rho)x 0.6765422E-16 GRAD(Rho)y 0.2810252E-15 GRAD(Rho)z 0.2151057E-15 Laplacian 0.3641750E+00 (-1/4)Del**2(Rho)) -0.9104376E-01 Diamond 0.8139655E+00 Metallicity 0.8862386E+01 Ellipticity 0.4127965E-02 Gb(Abramov) 0.1951733E+00 Vb(Abramov) -0.2993029E+00 Hb(Abramov) -0.1041296E+00 Ex_ueg -0.6380429E-01 Ec_ueg -0.9044629E-02 Delta_ex -0.3988421E-01 Delta_ec 0.9435410E-02 Delta_et -0.1274659E+00 Pxc 0.7054385E+01 Qxc -0.4227078E+01 3,-1 88 3 +1 0.007956 0.022603 3.124476 Rho 0.1249028E-01 |GRAD(Rho)| 0.4874013E-15 GRAD(Rho)x 0.3989857E-15 GRAD(Rho)y -0.2799385E-15 GRAD(Rho)z -0.2222638E-17 Laplacian 0.6098247E-01 (-1/4)Del**2(Rho)) -0.1524562E-01 Diamond 0.2474727E-02 Metallicity 0.7597932E+00 Ellipticity -0.1250323E+01 Gb(Abramov) 0.1209433E-01 Vb(Abramov) -0.8943044E-02 Hb(Abramov) 0.3151286E-02 Ex_ueg -0.2140334E-02 Ec_ueg -0.4822493E-03 Delta_ex -0.3000168E-02 Delta_ec 0.7392938E-03 Delta_et -0.5637208E-02 Pxc 0.4438231E+01 Qxc -0.4058154E+01 3,+1 89 3 -1 0.003491 -0.000203 -1.139741 Rho 0.2029353E+00 |GRAD(Rho)| 0.2429636E-15 GRAD(Rho)x 0.2439455E-18 GRAD(Rho)y -0.7047314E-17 GRAD(Rho)z 0.2428613E-15 Laplacian 0.5872442E+00 (-1/4)Del**2(Rho)) -0.1468110E+00 Diamond 0.1668562E+01 Metallicity 0.8223505E+01 Ellipticity 0.2255014E-02 Gb(Abramov) 0.2990909E+00 Vb(Abramov) -0.4513708E+00 Hb(Abramov) -0.1522799E+00 Ex_ueg -0.8807684E-01 Ec_ueg -0.1191468E-01 Delta_ex -0.6774636E-01 Delta_ec 0.1326661E-01 Delta_et -0.1808470E+00 Pxc 0.7392293E+01 Qxc -0.5106531E+01 3,-1 90 3 -1 -0.050021 4.647990 0.066201 Rho 0.1763735E+00 |GRAD(Rho)| 0.1143968E-10 GRAD(Rho)x -0.1569716E-11 GRAD(Rho)y 0.1116825E-10 GRAD(Rho)z 0.1916357E-11 Laplacian 0.6691399E+00 (-1/4)Del**2(Rho)) -0.1672850E+00 Diamond 0.1660310E+01 Metallicity 0.5712395E+01 Ellipticity 0.2032609E-01 Gb(Abramov) 0.2707897E+00 Vb(Abramov) -0.3742943E+00 Hb(Abramov) -0.1035047E+00 Ex_ueg -0.7305154E-01 Ec_ueg -0.1015266E-01 Delta_ex -0.7491514E-01 Delta_ec 0.1647954E-01 Delta_et -0.2243897E+00 Pxc 0.7195308E+01 Qxc -0.4545949E+01 3,-1 91 3 -1 0.399553 0.666246 -0.006193 Rho 0.1585843E+00 |GRAD(Rho)| 0.2120766E-15 GRAD(Rho)x -0.1370432E-15 GRAD(Rho)y 0.4857226E-16 GRAD(Rho)z -0.1543904E-15 Laplacian 0.3583102E+00 (-1/4)Del**2(Rho)) -0.8957754E-01 Diamond 0.7981503E+00 Metallicity 0.8935545E+01 Ellipticity 0.3132365E-02 Gb(Abramov) 0.1931224E+00 Vb(Abramov) -0.2966672E+00 Hb(Abramov) -0.1035448E+00 Ex_ueg -0.6339650E-01 Ec_ueg -0.8995278E-02 Delta_ex -0.3921314E-01 Delta_ec 0.9326017E-02 Delta_et -0.1259802E+00 Pxc 0.7047754E+01 Qxc -0.4204703E+01 3,-1 92 3 +3 1.829163 -0.007037 1.332932 Rho 0.3563674E-02 |GRAD(Rho)| 0.5417805E-12 GRAD(Rho)x 0.3070479E-12 GRAD(Rho)y -0.3179608E-12 GRAD(Rho)z -0.3132868E-12 Laplacian 0.1434892E-01 (-1/4)Del**2(Rho)) -0.3587231E-02 Diamond 0.8786582E-04 Metallicity 0.3992919E+00 Ellipticity -0.1471308E+00 Gb(Abramov) 0.2630212E-02 Vb(Abramov) -0.1673194E-02 Hb(Abramov) 0.9570182E-03 Ex_ueg -0.4020212E-03 Ec_ueg -0.8563535E-04 Delta_ex -0.4878670E-03 Delta_ec 0.1276831E-03 Delta_et -0.7603281E-03 Pxc 0.4694571E+01 Qxc -0.3820920E+01 3,+3 93 3 -1 0.071286 3.658637 -1.083829 Rho 0.1858923E+00 |GRAD(Rho)| 0.6050398E-14 GRAD(Rho)x -0.5325628E-14 GRAD(Rho)y -0.7575863E-17 GRAD(Rho)z -0.2871401E-14 Laplacian 0.7326484E+00 (-1/4)Del**2(Rho)) -0.1831621E+00 Diamond 0.1917248E+01 Metallicity 0.5694909E+01 Ellipticity 0.1388173E-02 Gb(Abramov) 0.2959566E+00 Vb(Abramov) -0.4087512E+00 Hb(Abramov) -0.1127945E+00 Ex_ueg -0.7835506E-01 Ec_ueg -0.1077952E-01 Delta_ex -0.8297321E-01 Delta_ec 0.1754123E-01 Delta_et -0.2394117E+00 Pxc 0.7268884E+01 Qxc -0.4730183E+01 3,-1 94 3 -1 0.280376 3.549995 1.049418 Rho 0.6794403E-01 |GRAD(Rho)| 0.1948653E-12 GRAD(Rho)x -0.1929027E-13 GRAD(Rho)y 0.4598381E-13 GRAD(Rho)z -0.1883770E-12 Laplacian 0.2858215E+00 (-1/4)Del**2(Rho)) -0.7145537E-01 Diamond 0.2291508E+00 Metallicity 0.2727536E+01 Ellipticity 0.1964187E-01 Gb(Abramov) 0.8011976E-01 Vb(Abramov) -0.8878414E-01 Hb(Abramov) -0.8664390E-02 Ex_ueg -0.2047639E-01 Ec_ueg -0.3428456E-02 Delta_ex -0.2570370E-01 Delta_ec 0.8972406E-02 Delta_et -0.1025694E+00 Pxc 0.5972483E+01 Qxc -0.2864750E+01 3,-1 95 3 +1 0.711738 -2.262608 1.404773 Rho 0.2122709E-01 |GRAD(Rho)| 0.3420360E-16 GRAD(Rho)x 0.7508567E-18 GRAD(Rho)y 0.2734546E-16 GRAD(Rho)z -0.2053165E-16 Laplacian 0.7566043E-01 (-1/4)Del**2(Rho)) -0.1891511E-01 Diamond 0.7374350E-02 Metallicity 0.1482160E+01 Ellipticity -0.3003383E+01 Gb(Abramov) 0.1728261E-01 Vb(Abramov) -0.1565011E-01 Hb(Abramov) 0.1632499E-02 Ex_ueg -0.4340826E-02 Ec_ueg -0.9006975E-03 Delta_ex -0.4434367E-02 Delta_ec 0.1156802E-02 Delta_et -0.9848871E-02 Pxc 0.4819404E+01 Qxc -0.3833300E+01 3,+1 96 3 -1 0.448455 -2.502535 0.168118 Rho 0.4642482E-01 |GRAD(Rho)| 0.1747793E-12 GRAD(Rho)x -0.1023685E-12 GRAD(Rho)y 0.1397536E-12 GRAD(Rho)z 0.2318295E-13 Laplacian 0.1730441E+00 (-1/4)Del**2(Rho)) -0.4326102E-01 Diamond 0.7831706E-01 Metallicity 0.2388032E+01 Ellipticity 0.2497957E-01 Gb(Abramov) 0.4605880E-01 Vb(Abramov) -0.4885658E-01 Hb(Abramov) -0.2797779E-02 Ex_ueg -0.1232307E-01 Ec_ueg -0.2218226E-02 Delta_ex -0.1393378E-01 Delta_ec 0.5074920E-02 Delta_et -0.5246274E-01 Pxc 0.5555371E+01 Qxc -0.2745616E+01 3,-1 97 3 -1 0.750352 -2.763741 2.433728 Rho 0.1365773E+00 |GRAD(Rho)| 0.3030357E-12 GRAD(Rho)x 0.1174810E-12 GRAD(Rho)y 0.2319427E-12 GRAD(Rho)z 0.1556645E-12 Laplacian 0.5497169E+00 (-1/4)Del**2(Rho)) -0.1374292E+00 Diamond 0.1016780E+01 Metallicity 0.4540511E+01 Ellipticity 0.2687073E-01 Gb(Abramov) 0.1956193E+00 Vb(Abramov) -0.2538094E+00 Hb(Abramov) -0.5819008E-01 Ex_ueg -0.5194650E-01 Ec_ueg -0.7589884E-02 Delta_ex -0.5793966E-01 Delta_ec 0.1470345E-01 Delta_et -0.1939205E+00 Pxc 0.6844176E+01 Qxc -0.3940550E+01 3,-1 98 3 -1 0.963311 -1.640600 1.609629 Rho 0.2828394E-01 |GRAD(Rho)| 0.2233409E-15 GRAD(Rho)x 0.1769858E-15 GRAD(Rho)y -0.7147857E-16 GRAD(Rho)z -0.1159656E-15 Laplacian 0.1112683E+00 (-1/4)Del**2(Rho)) -0.2781708E-01 Diamond 0.2719026E-01 Metallicity 0.1626079E+01 Ellipticity 0.4504395E-01 Gb(Abramov) 0.2608352E-01 Vb(Abramov) -0.2434995E-01 Hb(Abramov) 0.1733567E-02 Ex_ueg -0.6364608E-02 Ec_ueg -0.1255436E-02 Delta_ex -0.8068992E-02 Delta_ec 0.3523304E-02 Delta_et -0.3181732E-01 Pxc 0.5069642E+01 Qxc -0.2290178E+01 3,-1 99 3 -1 0.123093 -1.562608 3.006452 Rho 0.1100734E+00 |GRAD(Rho)| 0.2808830E-15 GRAD(Rho)x 0.2640845E-15 GRAD(Rho)y -0.9230626E-16 GRAD(Rho)z -0.2518229E-16 Laplacian 0.4781061E+00 (-1/4)Del**2(Rho)) -0.1195265E+00 Diamond 0.6913792E+00 Metallicity 0.3643841E+01 Ellipticity 0.9709482E-02 Gb(Abramov) 0.1522736E+00 Vb(Abramov) -0.1850207E+00 Hb(Abramov) -0.3274710E-01 Ex_ueg -0.3896083E-01 Ec_ueg -0.5939201E-02 Delta_ex -0.4801110E-01 Delta_ec 0.1368876E-01 Delta_et -0.1741300E+00 Pxc 0.6559944E+01 Qxc -0.3507338E+01 3,-1 100 3 -1 1.175943 3.617128 -0.073902 Rho 0.1014359E+00 |GRAD(Rho)| 0.7864049E-14 GRAD(Rho)x 0.7669782E-15 GRAD(Rho)y 0.7684339E-14 GRAD(Rho)z -0.1485245E-14 Laplacian 0.4161857E+00 (-1/4)Del**2(Rho)) -0.1040464E+00 Diamond 0.5452175E+00 Metallicity 0.3652964E+01 Ellipticity 0.1980423E-01 Gb(Abramov) 0.1327106E+00 Vb(Abramov) -0.1613748E+00 Hb(Abramov) -0.2866418E-01 Ex_ueg -0.3493874E-01 Ec_ueg -0.5412115E-02 Delta_ex -0.4100588E-01 Delta_ec 0.1212671E-01 Delta_et -0.1517619E+00 Pxc 0.6455654E+01 Qxc -0.3381453E+01 3,-1 101 3 +1 1.730738 -2.954654 1.272738 Rho 0.1141269E-01 |GRAD(Rho)| 0.1086809E-16 GRAD(Rho)x 0.8716475E-17 GRAD(Rho)y 0.6223461E-17 GRAD(Rho)z 0.1845771E-17 Laplacian 0.4730295E-01 (-1/4)Del**2(Rho)) -0.1182574E-01 Diamond 0.1381909E-02 Metallicity 0.8427620E+00 Ellipticity -0.1197792E+01 Gb(Abramov) 0.9544872E-02 Vb(Abramov) -0.7264007E-02 Hb(Abramov) 0.2280866E-02 Ex_ueg -0.1897736E-02 Ec_ueg -0.4325250E-03 Delta_ex -0.2174900E-02 Delta_ec 0.4002178E-03 Delta_et -0.3132816E-02 Pxc 0.4387574E+01 Qxc -0.5434293E+01 3,+1 102 3 -1 0.958490 1.653567 1.615262 Rho 0.2622297E-01 |GRAD(Rho)| 0.4575525E-16 GRAD(Rho)x 0.1247990E-16 GRAD(Rho)y -0.2560395E-17 GRAD(Rho)z 0.4394587E-16 Laplacian 0.9266564E-01 (-1/4)Del**2(Rho)) -0.2316641E-01 Diamond 0.1761960E-01 Metallicity 0.1721198E+01 Ellipticity 0.7207462E-01 Gb(Abramov) 0.2208994E-01 Vb(Abramov) -0.2101346E-01 Hb(Abramov) 0.1076472E-02 Ex_ueg -0.5753881E-02 Ec_ueg -0.1150484E-02 Delta_ex -0.6313931E-02 Delta_ec 0.2423260E-02 Delta_et -0.2147306E-01 Pxc 0.5001271E+01 Qxc -0.2605553E+01 3,-1 103 3 +1 0.562898 2.543449 1.028373 Rho 0.2014105E-01 |GRAD(Rho)| 0.2926743E-16 GRAD(Rho)x 0.1428833E-17 GRAD(Rho)y -0.2878077E-17 GRAD(Rho)z -0.2909051E-16 Laplacian 0.7343440E-01 (-1/4)Del**2(Rho)) -0.1835860E-01 Diamond 0.7125233E-02 Metallicity 0.1399106E+01 Ellipticity -0.3411284E+01 Gb(Abramov) 0.1652000E-01 Vb(Abramov) -0.1468141E-01 Hb(Abramov) 0.1838597E-02 Ex_ueg -0.4047261E-02 Ec_ueg -0.8473315E-03 Delta_ex -0.4311459E-02 Delta_ec 0.1243620E-02 Delta_et -0.1040464E-01 Pxc 0.4776479E+01 Qxc -0.3466863E+01 3,+1 104 3 -1 0.752683 2.729118 2.477579 Rho 0.1728498E+00 |GRAD(Rho)| 0.2258678E-12 GRAD(Rho)x 0.8439647E-13 GRAD(Rho)y -0.1676415E-12 GRAD(Rho)z 0.1256576E-12 Laplacian 0.6728771E+00 (-1/4)Del**2(Rho)) -0.1682193E+00 Diamond 0.1607468E+01 Metallicity 0.5492782E+01 Ellipticity 0.2621046E-01 Gb(Abramov) 0.2661448E+00 Vb(Abramov) -0.3640704E+00 Hb(Abramov) -0.9792556E-01 Ex_ueg -0.7111214E-01 Ec_ueg -0.9921942E-02 Delta_ex -0.7477165E-01 Delta_ec 0.1633256E-01 Delta_et -0.2209658E+00 Pxc 0.7167159E+01 Qxc -0.4578074E+01 3,-1 105 3 +1 1.191250 2.622534 0.083938 Rho 0.2566833E-01 |GRAD(Rho)| 0.5293505E-17 GRAD(Rho)x -0.1328187E-17 GRAD(Rho)y -0.4773348E-17 GRAD(Rho)z 0.1863401E-17 Laplacian 0.9644517E-01 (-1/4)Del**2(Rho)) -0.2411129E-01 Diamond 0.1126852E-01 Metallicity 0.1595862E+01 Ellipticity -0.2435616E+01 Gb(Abramov) 0.2248725E-01 Vb(Abramov) -0.2086320E-01 Hb(Abramov) 0.1624047E-02 Ex_ueg -0.5592190E-02 Ec_ueg -0.1122422E-02 Delta_ex -0.5850826E-02 Delta_ec 0.1297382E-02 Delta_et -0.1159848E-01 Pxc 0.4982252E+01 Qxc -0.4509716E+01 3,+1 106 3 -1 1.297474 -2.259750 3.817748 Rho 0.1822700E+00 |GRAD(Rho)| 0.4790481E-15 GRAD(Rho)x -0.4712214E-16 GRAD(Rho)y 0.4870778E-16 GRAD(Rho)z -0.4742300E-15 Laplacian 0.6893068E+00 (-1/4)Del**2(Rho)) -0.1723267E+00 Diamond 0.1774267E+01 Metallicity 0.5857685E+01 Ellipticity 0.1993040E-02 Gb(Abramov) 0.2831237E+00 Vb(Abramov) -0.3939207E+00 Hb(Abramov) -0.1107970E+00 Ex_ueg -0.7632592E-01 Ec_ueg -0.1054036E-01 Delta_ex -0.7777436E-01 Delta_ec 0.1676250E-01 Delta_et -0.2288600E+00 Pxc 0.7241299E+01 Qxc -0.4639783E+01 3,-1 107 3 +1 1.766916 -1.745801 1.261261 Rho 0.2063321E-01 |GRAD(Rho)| 0.7334467E-17 GRAD(Rho)x -0.3074556E-17 GRAD(Rho)y 0.5160836E-17 GRAD(Rho)z -0.4208002E-17 Laplacian 0.7268985E-01 (-1/4)Del**2(Rho)) -0.1817246E-01 Diamond 0.7959406E-02 Metallicity 0.1471467E+01 Ellipticity -0.1517027E+02 Gb(Abramov) 0.1657167E-01 Vb(Abramov) -0.1497088E-01 Hb(Abramov) 0.1600790E-02 Ex_ueg -0.4179657E-02 Ec_ueg -0.8714715E-03 Delta_ex -0.4388762E-02 Delta_ec 0.1398457E-02 Delta_et -0.1171190E-01 Pxc 0.4796092E+01 Qxc -0.3138290E+01 3,+1 108 3 -1 1.937429 -1.639248 0.136749 Rho 0.4523974E-01 |GRAD(Rho)| 0.2530649E-16 GRAD(Rho)x -0.1645954E-16 GRAD(Rho)y 0.6857790E-17 GRAD(Rho)z -0.1795752E-16 Laplacian 0.1845063E+00 (-1/4)Del**2(Rho)) -0.4612658E-01 Diamond 0.8784768E-01 Metallicity 0.2145205E+01 Ellipticity 0.1690136E-01 Gb(Abramov) 0.4724288E-01 Vb(Abramov) -0.4835918E-01 Hb(Abramov) -0.1116298E-02 Ex_ueg -0.1190543E-01 Ec_ueg -0.2153485E-02 Delta_ex -0.1511661E-01 Delta_ec 0.6047699E-02 Delta_et -0.6222593E-01 Pxc 0.5528450E+01 Qxc -0.2499564E+01 3,-1 109 3 -1 1.328448 -0.876087 3.036402 Rho 0.1133725E+00 |GRAD(Rho)| 0.7428201E-16 GRAD(Rho)x -0.2039655E-16 GRAD(Rho)y -0.2443521E-16 GRAD(Rho)z -0.6711720E-16 Laplacian 0.4870478E+00 (-1/4)Del**2(Rho)) -0.1217620E+00 Diamond 0.7303283E+00 Metallicity 0.3757403E+01 Ellipticity 0.1203325E-01 Gb(Abramov) 0.1574261E+00 Vb(Abramov) -0.1930902E+00 Hb(Abramov) -0.3566413E-01 Ex_ueg -0.4052553E-01 Ec_ueg -0.6141998E-02 Delta_ex -0.4925520E-01 Delta_ec 0.1386660E-01 Delta_et -0.1774170E+00 Pxc 0.6598101E+01 Qxc -0.3552076E+01 3,-1 110 3 -1 2.048839 -2.020330 2.461575 Rho 0.1511397E+00 |GRAD(Rho)| 0.6960572E-15 GRAD(Rho)x -0.6012985E-15 GRAD(Rho)y -0.1905553E-15 GRAD(Rho)z 0.2943202E-15 Laplacian 0.5998045E+00 (-1/4)Del**2(Rho)) -0.1499511E+00 Diamond 0.1244346E+01 Metallicity 0.4926831E+01 Ellipticity 0.1994664E-01 Gb(Abramov) 0.2230981E+00 Vb(Abramov) -0.2962450E+00 Hb(Abramov) -0.7314694E-01 Ex_ueg -0.5945976E-01 Ec_ueg -0.8516511E-02 Delta_ex -0.6470833E-01 Delta_ec 0.1550217E-01 Delta_et -0.2073094E+00 Pxc 0.6981704E+01 Qxc -0.4174147E+01 3,-1 111 3 +1 1.617127 -2.398238 0.098221 Rho 0.2581886E-01 |GRAD(Rho)| 0.3770194E-16 GRAD(Rho)x -0.3475300E-16 GRAD(Rho)y 0.1002922E-16 GRAD(Rho)z 0.1063391E-16 Laplacian 0.9730781E-01 (-1/4)Del**2(Rho)) -0.2432695E-01 Diamond 0.1261626E-01 Metallicity 0.1597204E+01 Ellipticity -0.3398187E+01 Gb(Abramov) 0.2269382E-01 Vb(Abramov) -0.2106069E-01 Hb(Abramov) 0.1633132E-02 Ex_ueg -0.5635957E-02 Ec_ueg -0.1130030E-02 Delta_ex -0.6032820E-02 Delta_ec 0.1523449E-02 Delta_et -0.1358060E-01 Pxc 0.4987440E+01 Qxc -0.3959976E+01 3,+1 112 3 -1 1.989005 2.009385 2.477098 Rho 0.1630687E+00 |GRAD(Rho)| 0.6571923E-13 GRAD(Rho)x -0.4724866E-13 GRAD(Rho)y -0.1305078E-13 GRAD(Rho)z 0.4377508E-13 Laplacian 0.6282520E+00 (-1/4)Del**2(Rho)) -0.1570630E+00 Diamond 0.1407178E+01 Metallicity 0.5338639E+01 Ellipticity 0.3103701E-01 Gb(Abramov) 0.2444591E+00 Vb(Abramov) -0.3318552E+00 Hb(Abramov) -0.8739610E-01 Ex_ueg -0.6579800E-01 Ec_ueg -0.9285284E-02 Delta_ex -0.6887292E-01 Delta_ec 0.1560341E-01 Delta_et -0.2099970E+00 Pxc 0.7086267E+01 Qxc -0.4413966E+01 3,-1 113 3 -1 1.945122 1.624532 0.147197 Rho 0.4851245E-01 |GRAD(Rho)| 0.4654889E-13 GRAD(Rho)x -0.3701798E-13 GRAD(Rho)y 0.2811282E-13 GRAD(Rho)z -0.2477450E-14 Laplacian 0.1789079E+00 (-1/4)Del**2(Rho)) -0.4472697E-01 Diamond 0.8593931E-01 Metallicity 0.2485454E+01 Ellipticity 0.3821667E-01 Gb(Abramov) 0.4834578E-01 Vb(Abramov) -0.5196460E-01 Hb(Abramov) -0.3618815E-02 Ex_ueg -0.1306741E-01 Ec_ueg -0.2332814E-02 Delta_ex -0.1456530E-01 Delta_ec 0.5243370E-02 Delta_et -0.5483200E-01 Pxc 0.5601563E+01 Qxc -0.2777851E+01 3,-1 114 3 +3 1.526419 2.658266 1.117730 Rho 0.1088746E-01 |GRAD(Rho)| 0.1094924E-15 GRAD(Rho)x -0.4642956E-16 GRAD(Rho)y -0.8590108E-16 GRAD(Rho)z -0.4953666E-16 Laplacian 0.4858483E-01 (-1/4)Del**2(Rho)) -0.1214621E-01 Diamond 0.9047913E-03 Metallicity 0.7585603E+00 Ellipticity -0.4384623E+00 Gb(Abramov) 0.9633076E-02 Vb(Abramov) -0.7119946E-02 Hb(Abramov) 0.2513130E-02 Ex_ueg -0.1782189E-02 Ec_ueg -0.4084569E-03 Delta_ex -0.2065002E-02 Delta_ec 0.1612896E-03 Delta_et -0.1559174E-02 Pxc 0.4363224E+01 Qxc -0.1280307E+02 3,+3 115 3 +1 1.717417 2.967940 1.285668 Rho 0.1154133E-01 |GRAD(Rho)| 0.7437554E-17 GRAD(Rho)x -0.1111879E-17 GRAD(Rho)y -0.6523560E-18 GRAD(Rho)z 0.7324982E-17 Laplacian 0.5248054E-01 (-1/4)Del**2(Rho)) -0.1312013E-01 Diamond 0.1749762E-02 Metallicity 0.7739416E+00 Ellipticity -0.1222117E+01 Gb(Abramov) 0.1043913E-01 Vb(Abramov) -0.7758118E-02 Hb(Abramov) 0.2681009E-02 Ex_ueg -0.1926311E-02 Ec_ueg -0.4384370E-03 Delta_ex -0.2479118E-02 Delta_ec 0.5487378E-03 Delta_et -0.4179370E-02 Pxc 0.4393587E+01 Qxc -0.4517854E+01 3,+1 116 3 -1 2.556532 -2.845565 -0.069184 Rho 0.1125503E+00 |GRAD(Rho)| 0.2952871E-14 GRAD(Rho)x 0.1633798E-14 GRAD(Rho)y 0.2459201E-14 GRAD(Rho)z -0.4981115E-16 Laplacian 0.4533392E+00 (-1/4)Del**2(Rho)) -0.1133348E+00 Diamond 0.6721529E+00 Metallicity 0.3988116E+01 Ellipticity 0.3127205E-01 Gb(Abramov) 0.1508886E+00 Vb(Abramov) -0.1884424E+00 Hb(Abramov) -0.3755379E-01 Ex_ueg -0.4013415E-01 Ec_ueg -0.6091384E-02 Delta_ex -0.4574343E-01 Delta_ec 0.1288364E-01 Delta_et -0.1645485E+00 Pxc 0.6588674E+01 Qxc -0.3550505E+01 3,-1 117 3 -1 2.932597 2.009537 1.082156 Rho 0.8340910E-01 |GRAD(Rho)| 0.2442392E-15 GRAD(Rho)x -0.9041738E-16 GRAD(Rho)y 0.4978606E-16 GRAD(Rho)z 0.2213568E-15 Laplacian 0.3318445E+00 (-1/4)Del**2(Rho)) -0.8296112E-01 Diamond 0.3265236E+00 Metallicity 0.3306493E+01 Ellipticity 0.3150231E-01 Gb(Abramov) 0.1010258E+00 Vb(Abramov) -0.1190905E+00 Hb(Abramov) -0.1806469E-01 Ex_ueg -0.2691553E-01 Ec_ueg -0.4331526E-02 Delta_ex -0.3090967E-01 Delta_ec 0.9428371E-02 Delta_et -0.1125881E+00 Pxc 0.6213868E+01 Qxc -0.3278368E+01 3,-1 118 3 -1 2.598966 2.793851 -0.039683 Rho 0.1479290E+00 |GRAD(Rho)| 0.2431262E-13 GRAD(Rho)x 0.1649729E-13 GRAD(Rho)y -0.1682045E-13 GRAD(Rho)z 0.6001272E-14 Laplacian 0.5697715E+00 (-1/4)Del**2(Rho)) -0.1424429E+00 Diamond 0.1137638E+01 Metallicity 0.5004198E+01 Ellipticity 0.3444735E-01 Gb(Abramov) 0.2137639E+00 Vb(Abramov) -0.2850850E+00 Hb(Abramov) -0.7132109E-01 Ex_ueg -0.5778157E-01 Ec_ueg -0.8311069E-02 Delta_ex -0.6100100E-01 Delta_ec 0.1454469E-01 Delta_et -0.1933279E+00 Pxc 0.6952362E+01 Qxc -0.4194040E+01 3,-1 119 3 -1 3.090997 -1.821710 -1.040611 Rho 0.1846378E+00 |GRAD(Rho)| 0.1139832E-15 GRAD(Rho)x -0.9132370E-16 GRAD(Rho)y 0.2150786E-16 GRAD(Rho)z -0.6472687E-16 Laplacian 0.7411781E+00 (-1/4)Del**2(Rho)) -0.1852945E+00 Diamond 0.1913371E+01 Metallicity 0.5566191E+01 Ellipticity 0.6485901E-02 Gb(Abramov) 0.2954272E+00 Vb(Abramov) -0.4055598E+00 Hb(Abramov) -0.1101326E+00 Ex_ueg -0.7765077E-01 Ec_ueg -0.1069660E-01 Delta_ex -0.8371649E-01 Delta_ec 0.1763610E-01 Delta_et -0.2401082E+00 Pxc 0.7259386E+01 Qxc -0.4746882E+01 3,-1 120 3 -1 2.977683 -2.027549 1.067654 Rho 0.8020227E-01 |GRAD(Rho)| 0.1405747E-12 GRAD(Rho)x 0.4773186E-13 GRAD(Rho)y 0.1502481E-13 GRAD(Rho)z -0.1313665E-12 Laplacian 0.3352342E+00 (-1/4)Del**2(Rho)) -0.8380854E-01 Diamond 0.3247831E+00 Metallicity 0.3066027E+01 Ellipticity 0.9543113E-02 Gb(Abramov) 0.9869891E-01 Vb(Abramov) -0.1135893E+00 Hb(Abramov) -0.1489036E-01 Ex_ueg -0.2554469E-01 Ec_ueg -0.4142309E-02 Delta_ex -0.3118240E-01 Delta_ec 0.1002207E-01 Delta_et -0.1190065E+00 Pxc 0.6166776E+01 Qxc -0.3111374E+01 3,-1 121 3 -1 3.249123 -0.884480 0.129842 Rho 0.1067378E+00 |GRAD(Rho)| 0.1611606E-13 GRAD(Rho)x -0.7202016E-15 GRAD(Rho)y -0.1588770E-13 GRAD(Rho)z -0.2605711E-14 Laplacian 0.4593804E+00 (-1/4)Del**2(Rho)) -0.1148451E+00 Diamond 0.6433937E+00 Metallicity 0.3602778E+01 Ellipticity 0.4706649E-02 Gb(Abramov) 0.1455236E+00 Vb(Abramov) -0.1762022E+00 Hb(Abramov) -0.3067854E-01 Ex_ueg -0.3739462E-01 Ec_ueg -0.5734978E-02 Delta_ex -0.4585285E-01 Delta_ec 0.1333404E-01 Delta_et -0.1687159E+00 Pxc 0.6520447E+01 Qxc -0.3438781E+01 3,-1 122 3 -1 3.247800 0.920074 0.146580 Rho 0.1534408E+00 |GRAD(Rho)| 0.4310960E-15 GRAD(Rho)x -0.1190623E-15 GRAD(Rho)y 0.4121595E-15 GRAD(Rho)z -0.4233809E-16 Laplacian 0.6315473E+00 (-1/4)Del**2(Rho)) -0.1578868E+00 Diamond 0.1308791E+01 Metallicity 0.4798536E+01 Ellipticity 0.5534299E-02 Gb(Abramov) 0.2315288E+00 Vb(Abramov) -0.3051708E+00 Hb(Abramov) -0.7364199E-01 Ex_ueg -0.6066985E-01 Ec_ueg -0.8664138E-02 Delta_ex -0.6814029E-01 Delta_ec 0.1582338E-01 Delta_et -0.2110342E+00 Pxc 0.7002410E+01 Qxc -0.4306305E+01 3,-1 123 3 -1 3.109509 1.819523 -0.987862 Rho 0.2122269E+00 |GRAD(Rho)| 0.5177262E-15 GRAD(Rho)x -0.7270084E-16 GRAD(Rho)y 0.7275674E-16 GRAD(Rho)z 0.5074066E-15 Laplacian 0.8287105E+00 (-1/4)Del**2(Rho)) -0.2071776E+00 Diamond 0.2511755E+01 Metallicity 0.6278816E+01 Ellipticity 0.5446956E-02 Gb(Abramov) 0.3549234E+00 Vb(Abramov) -0.5026693E+00 Hb(Abramov) -0.1477458E+00 Ex_ueg -0.9349442E-01 Ec_ueg -0.1254041E-01 Delta_ex -0.9688134E-01 Delta_ec 0.1878778E-01 Delta_et -0.2579716E+00 Pxc 0.7455453E+01 Qxc -0.5156613E+01 3,-1 124 3 -1 4.032292 2.244934 0.105495 Rho 0.2046690E+00 |GRAD(Rho)| 0.3807932E-15 GRAD(Rho)x -0.3158823E-15 GRAD(Rho)y 0.2101184E-15 GRAD(Rho)z 0.3274291E-16 Laplacian 0.7575377E+00 (-1/4)Del**2(Rho)) -0.1893844E+00 Diamond 0.2229103E+01 Metallicity 0.6465903E+01 Ellipticity 0.1348404E-01 Gb(Abramov) 0.3303465E+00 Vb(Abramov) -0.4713086E+00 Hb(Abramov) -0.1409621E+00 Ex_ueg -0.8908159E-01 Ec_ueg -0.1203108E-01 Delta_ex -0.8794254E-01 Delta_ec 0.1771414E-01 Delta_et -0.2439704E+00 Pxc 0.7404290E+01 Qxc -0.4964539E+01 3,-1 125 3 -1 4.055756 -2.279585 0.036268 Rho 0.1763040E+00 |GRAD(Rho)| 0.4964920E-16 GRAD(Rho)x 0.4385598E-16 GRAD(Rho)y -0.2179246E-16 GRAD(Rho)z -0.8172174E-17 Laplacian 0.6731440E+00 (-1/4)Del**2(Rho)) -0.1682860E+00 Diamond 0.1668183E+01 Metallicity 0.5674690E+01 Ellipticity 0.2596813E-01 Gb(Abramov) 0.2713525E+00 Vb(Abramov) -0.3744189E+00 Hb(Abramov) -0.1030665E+00 Ex_ueg -0.7301318E-01 Ec_ueg -0.1014811E-01 Delta_ex -0.7534577E-01 Delta_ec 0.1656161E-01 Delta_et -0.2254449E+00 Pxc 0.7194757E+01 Qxc -0.4549424E+01 3,-1 126 3 -1 -2.390689 -2.386256 0.121118 Rho 0.1061360E+00 |GRAD(Rho)| 0.2667342E-15 GRAD(Rho)x 0.2517924E-15 GRAD(Rho)y -0.8462876E-16 GRAD(Rho)z 0.2420143E-16 Laplacian 0.4592802E+00 (-1/4)Del**2(Rho)) -0.1148201E+00 Diamond 0.6367884E+00 Metallicity 0.3569767E+01 Ellipticity 0.9562005E-02 Gb(Abramov) 0.1448602E+00 Vb(Abramov) -0.1749003E+00 Hb(Abramov) -0.3004013E-01 Ex_ueg -0.3711379E-01 Ec_ueg -0.5698224E-02 Delta_ex -0.4574971E-01 Delta_ec 0.1328854E-01 Delta_et -0.1678748E+00 Pxc 0.6513220E+01 Qxc -0.3442795E+01 3,-1 127 3 -1 -0.782809 -0.014705 -0.011459 Rho 0.1615846E+00 |GRAD(Rho)| 0.1308415E-12 GRAD(Rho)x -0.5204170E-13 GRAD(Rho)y -0.1658694E-15 GRAD(Rho)z 0.1200463E-12 Laplacian 0.3713253E+00 (-1/4)Del**2(Rho)) -0.9283133E-01 Diamond 0.8426927E+00 Metallicity 0.8895942E+01 Ellipticity 0.2921829E-02 Gb(Abramov) 0.1995246E+00 Vb(Abramov) -0.3062178E+00 Hb(Abramov) -0.1066932E+00 Ex_ueg -0.6500076E-01 Ec_ueg -0.9189174E-02 Delta_ex -0.4079571E-01 Delta_ec 0.9567029E-02 Delta_et -0.1294399E+00 Pxc 0.7073623E+01 Qxc -0.4264198E+01 3,-1 128 3 -1 -0.068124 -4.633750 0.053418 Rho 0.2033895E+00 |GRAD(Rho)| 0.4700604E-15 GRAD(Rho)x 0.2831801E-15 GRAD(Rho)y 0.3751340E-15 GRAD(Rho)z -0.6352747E-17 Laplacian 0.7525147E+00 (-1/4)Del**2(Rho)) -0.1881287E+00 Diamond 0.2198388E+01 Metallicity 0.6441383E+01 Ellipticity 0.1624407E-01 Gb(Abramov) 0.3273873E+00 Vb(Abramov) -0.4666458E+00 Hb(Abramov) -0.1392586E+00 Ex_ueg -0.8833981E-01 Ec_ueg -0.1194516E-01 Delta_ex -0.8722405E-01 Delta_ec 0.1763529E-01 Delta_et -0.2427939E+00 Pxc 0.7395446E+01 Qxc -0.4945994E+01 3,-1 129 3 -1 1.312555 0.917078 3.051203 Rho 0.1463916E+00 |GRAD(Rho)| 0.1382210E-15 GRAD(Rho)x -0.2936833E-16 GRAD(Rho)y 0.1216475E-15 GRAD(Rho)z 0.5868922E-16 Laplacian 0.6046419E+00 (-1/4)Del**2(Rho)) -0.1511605E+00 Diamond 0.1183026E+01 Metallicity 0.4634204E+01 Ellipticity 0.1374737E-01 Gb(Abramov) 0.2175251E+00 Vb(Abramov) -0.2838896E+00 Hb(Abramov) -0.6636458E-01 Ex_ueg -0.5698229E-01 Ec_ueg -0.8212925E-02 Delta_ex -0.6447431E-01 Delta_ec 0.1530599E-01 Delta_et -0.2027689E+00 Pxc 0.6938123E+01 Qxc -0.4212358E+01 3,-1 130 3 -1 0.268706 -3.581783 1.066367 Rho 0.1034720E+00 |GRAD(Rho)| 0.4171407E-15 GRAD(Rho)x 0.8256200E-16 GRAD(Rho)y 0.4963952E-16 GRAD(Rho)z 0.4058643E-15 Laplacian 0.4139558E+00 (-1/4)Del**2(Rho)) -0.1034889E+00 Diamond 0.5292211E+00 Metallicity 0.3796329E+01 Ellipticity 0.1542166E-01 Gb(Abramov) 0.1344723E+00 Vb(Abramov) -0.1654557E+00 Hb(Abramov) -0.3098336E-01 Ex_ueg -0.3587694E-01 Ec_ueg -0.5535848E-02 Delta_ex -0.4054509E-01 Delta_ec 0.1124432E-01 Delta_et -0.1403426E+00 Pxc 0.6480839E+01 Qxc -0.3605829E+01 3,-1 131 3 -1 1.287059 2.247937 3.833015 Rho 0.2078872E+00 |GRAD(Rho)| 0.7120208E-15 GRAD(Rho)x -0.1502433E-15 GRAD(Rho)y -0.3025737E-15 GRAD(Rho)z -0.6267773E-15 Laplacian 0.7524429E+00 (-1/4)Del**2(Rho)) -0.1881107E+00 Diamond 0.2260015E+01 Metallicity 0.6681168E+01 Ellipticity 0.2812564E-02 Gb(Abramov) 0.3348737E+00 Vb(Abramov) -0.4816367E+00 Hb(Abramov) -0.1467630E+00 Ex_ueg -0.9095403E-01 Ec_ueg -0.1224756E-01 Delta_ex -0.8772644E-01 Delta_ec 0.1756525E-01 Delta_et -0.2423732E+00 Pxc 0.7426297E+01 Qxc -0.4994317E+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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 96 79 83 130 84 128 125 86 93 80 100 94 90 70 62 76 63 71 67 108 121 119 120 116 131 102 129 85 112 104 49 68 57 66 54 55 74 59 126 50 60 48 98 109 99 110 97 106 113 122 123 124 117 118 87 89 91 127 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 36 36 2.407818 1.909311 1.795186 2.076297 1.968494 1.807043 1.861794 2.434458 1.839598 1.959697 2.073143 2.235572 1.861880 2.662684 1.917748 2.003450 1.856093 1.867126 1.800814 2.404238 2.040192 1.841987 2.173409 2.033013 1.798532 2.661712 1.927869 1.940584 1.893922 1.871253 1.861412 2.451811 1.840810 1.995670 2.023534 2.254754 2.410857 1.835001 2.043007 1.991642 2.272796 1.859500 2.605909 2.020892 2.031961 1.921481 1.959092 1.848335 2.390359 1.906998 1.788941 1.804694 2.161485 1.932618 1.768941 1.655908 1.771886 1.763118 2.409446 1.909597 1.795275 2.076628 1.968902 1.807067 1.861803 2.436711 1.839611 1.959860 2.073341 2.235774 1.861890 2.663904 1.918173 2.003897 1.856329 1.867479 1.800830 2.406586 2.040369 1.841998 2.173608 2.033191 1.798536 2.662956 1.928281 1.941093 1.894325 1.871600 1.861420 2.454197 1.840816 1.995826 2.023728 2.254932 2.413340 1.835007 2.043220 1.991834 2.273017 1.859508 2.607538 2.021187 2.032215 1.921681 1.959328 1.848342 2.392430 1.907325 1.788978 1.804711 2.161832 1.933053 1.768952 1.655911 1.771909 1.763129 29 25 25 25 25 23 22 29 24 25 27 28 23 29 25 26 23 23 26 29 25 24 25 27 24 29 25 26 25 24 23 29 24 26 25 26 29 24 25 25 27 23 29 25 25 26 26 24 29 24 22 24 26 25 24 23 24 22 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 34 35 36 37 38 39 40 41 42 43 44 W O Ta W Ta W Ta O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.2366 -1.0700 1.9472 2.2494 1.9322 2.2585 1.9334 -0.9769 -1.0785 1.9361 2.0102 2.2531 -1.0760 -0.9887 -1.0652 -1.0645 -1.0331 -1.0028 -1.0476 -1.0037 -0.9223 -0.9987 -1.0447 -1.0038 -1.0429 -0.9244 -0.9929 -1.0300 -1.0626 -0.9798 -1.0206 -1.0833 -1.0680 -1.0491 -0.9956 2.1105 -1.0718 -1.0019 -1.0584 -1.0043 -0.9862 -1.0595 -1.0769 -0.9827 2.1755 1.9198 2.1773 2.1564 2.1793 2.1496 2.1858 1.9358 1.9202 2.1825 2.1577 2.1716 1.9327 1.9364 1.9346 1.9354 1.9225 1.9234 1.9208 1.9209 1.9373 1.9218 1.9213 1.9232 1.9176 1.9366 1.9223 1.9220 1.9213 1.9347 1.9282 1.9181 1.9218 1.9250 1.9321 0.9206 1.9206 1.9311 1.9225 1.9302 1.9331 1.9230 1.9202 1.9351 6.1266 5.1309 6.1065 6.1227 6.1096 6.1216 6.1120 5.0145 5.1390 6.1066 6.1031 6.1223 5.1136 5.0239 5.1008 5.1000 5.0892 5.0542 5.1060 5.0573 4.9575 5.0512 5.1025 5.0556 5.1030 4.9609 5.0440 5.0870 5.1192 5.0192 5.0663 5.1418 5.1233 5.0983 5.0369 1.4454 5.1317 5.0453 5.1105 5.0484 5.0277 5.1160 5.1374 5.0213 3.4315 0.0193 2.7353 3.4416 2.7448 3.4402 2.7352 0.0266 0.0193 2.7413 2.6938 3.4235 0.0297 0.0284 0.0297 0.0291 0.0214 0.0251 0.0208 0.0255 0.0275 0.0256 0.0208 0.0250 0.0224 0.0269 0.0266 0.0210 0.0221 0.0258 0.0260 0.0234 0.0230 0.0259 0.0265 10.5235 0.0195 0.0256 0.0254 0.0257 0.0255 0.0205 0.0193 0.0263 14.0298 0.0000 14.0338 14.0300 14.0341 14.0300 14.0336 0.0000 0.0000 14.0335 14.0352 14.0295 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 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 33 34 35 36 37 38 39 40 41 42 43 44 W O Ta W Ta W Ta O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.468885 -1.224702 2.321229 2.463345 2.327821 2.467167 2.320735 -1.066165 -1.227236 2.322499 2.335633 2.469962 -1.088474 -1.100742 -1.082865 -1.087081 -1.153913 -1.058325 -1.174283 -1.070401 -1.011514 -1.065286 -1.165371 -1.060428 -1.109963 -1.019708 -1.050234 -1.151758 -1.150935 -1.068781 -1.074935 -1.145622 -1.131346 -1.092650 -1.072497 2.272873 -1.217548 -1.078172 -1.110698 -1.077861 -1.082194 -1.201091 -1.224544 -1.072827 1.951833 -1.219019 1.859933 1.905985 1.867098 1.902582 1.863428 -1.028367 -1.226086 1.871228 1.809900 1.957758 -0.656353 -0.961205 -0.659469 -0.666055 -1.111984 -0.764905 -1.137218 -0.809358 -0.936536 -0.794255 -1.126556 -0.765146 -0.803810 -0.944321 -0.775091 -1.108837 -1.018654 -1.033367 -0.924535 -0.979196 -0.979450 -0.925535 -0.935588 1.823883 -1.212955 -0.934662 -0.943367 -0.935159 -1.048661 -1.191973 -1.221018 -1.034937 2.066161 -1.199250 1.980025 2.016047 1.984480 2.024398 1.989937 -0.987079 -1.211297 1.988053 1.938725 2.067032 -0.766166 -0.879294 -0.771760 -0.790781 -1.114478 -0.880404 -1.138318 -0.921388 -0.929276 -0.904898 -1.130597 -0.870100 -0.925910 -0.938400 -0.887218 -1.118293 -1.040290 -1.004920 -0.944315 -1.059392 -1.017032 -0.989103 -0.933825 1.767125 -1.197423 -0.937523 -1.011802 -0.941801 -1.018869 -1.156078 -1.209056 -0.995649 6.37702609 -1.40300076 -37.68030926 38.24186945 -97.51612990 29.19494047 -14.81231996 -83.63797733 18.37848685 181.15410723 -280.9581 348.7466 160.6691 -395.9568 -240.8647 -408.3639 Jun20-2024 04:27:10 Nodes: 1 Procs: 1 Jun20-2024 04:27:13 Nodes: 1 Procs: 1 0 Jun20-2024 04:27:16 Nodes: 1 Procs: 1 Jun20-2024 04:27:19 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:27:24 Nodes: 1 Procs: 1 Jun20-2024 04:27:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 04:27:28 Nodes: 1 Procs: 1 Jun20-2024 04:27:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 04:27:36 Nodes: 1 Procs: 5 *** (NO TITLE) *** -14 -14.60362913 -14.84988450 -14.94022952 -14.97075237 -14.98043965 -14.99364421 -14.99690261 -15.00107839 -15.00212367 -15.00409485 -15.00489702 -15.00598553 -15.00632801 -15.00644870 -15.00697966 -15.00687369 -15.00692594 -15.00697551 -15.00702155 -15.00705093 -15.00706771 -15.00709711 GEOMETRY CONVERGED