ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:43:05 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.36 0.05 1.80 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 11:43:05 Nodes: 1 Procs: 1 Jun19-2024 11:43:07 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:43:09 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.44 0.08 2.76 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 11:43:05 Nodes: 1 Procs: 1 Jun19-2024 11:43:07 Nodes: 1 Procs: 1 0 Jun19-2024 11:43:09 Nodes: 1 Procs: 1 Jun19-2024 11:43:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:43:14 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.89 0.05 1.48 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 11:43:05 Nodes: 1 Procs: 1 Jun19-2024 11:43:07 Nodes: 1 Procs: 1 0 Jun19-2024 11:43:09 Nodes: 1 Procs: 1 Jun19-2024 11:43:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:43:14 Nodes: 1 Procs: 1 Jun19-2024 11:43:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:43:18 Arsenic (TZP, 3p frozen) c1-28 c1-28 c1-28 c1-28 c1-28 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.43 0.09 2.73 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 Jun19-2024 11:43:05 Nodes: 1 Procs: 1 Jun19-2024 11:43:07 Nodes: 1 Procs: 1 0 Jun19-2024 11:43:09 Nodes: 1 Procs: 1 Jun19-2024 11:43:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:43:14 Nodes: 1 Procs: 1 Jun19-2024 11:43:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:43:18 Nodes: 1 Procs: 1 Jun19-2024 11:43:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:43:24 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2222.5708999999993 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-1.827677 1.106216 1.140015 0.536892 -1.551590 0.364745 0.599588 -3.155345 -0.852177 -2.171555 3.154144 -0.733643 0.112136 1.105230 -2.666312 4.538887 1.525260 -0.264408 3.149134 -2.842754 0.415329 4.588919 -0.968348 -1.144777 3.184934 0.863732 2.966850 -1.981517 -2.147850 -2.424163 -0.009837 -0.915269 3.073114 0.082026 1.259779 5.000414 -0.204545 -0.501838 1.464126 3.149493 2.159103 -2.166114 -1.965374 2.158590 -2.719781 1.945578 5.244061 1.143667 0.299902 3.285571 1.383931 2.266422 -3.698806 1.328051 -0.409162 -0.443335 -3.491880 2.268034 2.958710 2.635568 -0.304148 -3.468866 -0.552766 2.057149 -5.043217 -1.410329 -0.188960 -2.845272 2.109830 2.270435 0.829006 -3.868446 -0.316836 1.305021 3.233656 1.934527 -1.585523 -5.164014 0.334000 -3.383022 -0.779362 -0.405537 -0.032159 0.002049 -0.190297 1 3 -3 -0.839627 -3.607549 0.492703 Rho 0.4361416E+07 3,-3 2 3 -3 1.022244 3.275629 -0.274688 Rho 0.4361414E+07 3,-3 3 3 -3 -2.179867 0.261556 2.989893 Rho 0.4361414E+07 3,-3 4 3 -3 2.330165 -2.510837 -0.266525 Rho 0.4361414E+07 3,-3 5 3 -3 1.303948 1.727512 2.973934 Rho 0.4361414E+07 3,-3 6 3 -3 -2.665175 2.530974 0.505752 Rho 0.4361416E+07 3,-3 7 3 -3 0.832841 -1.981640 2.970278 Rho 0.4361414E+07 3,-3 8 3 -3 3.528287 1.055449 0.505197 Rho 0.4361416E+07 3,-3 9 3 -3 3.705176 -3.579843 -0.208143 Rho 0.3193263E+03 3,-3 10 3 -3 1.776173 2.302034 4.540743 Rho 0.3193455E+03 3,-3 11 3 -3 -3.563734 4.005464 0.356706 Rho 0.3193543E+03 3,-3 12 3 -3 0.456104 -1.512532 0.558939 Rho 0.3190084E+03 3,-3 13 3 -3 -0.077561 0.010714 -1.827677 Rho 0.3193782E+03 3,-3 14 3 -3 1.106216 1.140015 0.536892 Rho 0.3190067E+03 3,-3 15 3 -3 -1.551590 0.364745 0.599588 Rho 0.3190111E+03 3,-3 16 3 -3 -3.155345 -0.852177 -2.171555 Rho 0.3191687E+03 3,-3 17 3 -3 3.154144 -0.733643 0.112136 Rho 0.3187781E+03 3,-3 18 3 -3 1.105230 -2.666312 4.538887 Rho 0.3193520E+03 3,-3 19 3 -3 1.525260 -0.264408 3.149134 Rho 0.3188727E+03 3,-3 20 3 -3 -2.842754 0.415329 4.588919 Rho 0.3193299E+03 3,-3 21 3 -3 -0.968348 -1.144777 3.184934 Rho 0.3188543E+03 3,-3 22 3 -3 0.863732 2.966850 -1.981517 Rho 0.3193568E+03 3,-3 23 3 -3 -2.147850 -2.424163 -0.009837 Rho 0.3188328E+03 3,-3 24 3 -3 -0.915269 3.073114 0.082026 Rho 0.3187629E+03 3,-3 25 3 -3 1.259779 5.000414 -0.204545 Rho 0.3193261E+03 3,-3 26 3 -3 -0.501838 1.464126 3.149493 Rho 0.3189161E+03 3,-3 27 3 -3 2.159103 -2.166114 -1.965374 Rho 0.3193566E+03 3,-3 28 3 -3 2.158590 -2.719781 1.945578 Rho 0.3190662E+03 3,-3 29 3 -3 5.244061 1.143667 0.299902 Rho 0.3193711E+03 3,-3 30 3 -3 3.285571 1.383931 2.266422 Rho 0.3190770E+03 3,-3 31 3 -3 -3.698806 1.328051 -0.409162 Rho 0.3189831E+03 3,-3 32 3 -3 -0.443335 -3.491880 2.268034 Rho 0.3190311E+03 3,-3 33 3 -3 2.958710 2.635568 -0.304148 Rho 0.3189690E+03 3,-3 34 3 -3 -3.468866 -0.552766 2.057149 Rho 0.3191829E+03 3,-3 35 3 -3 -5.043217 -1.410329 -0.188960 Rho 0.3191396E+03 3,-3 36 3 -3 -2.845272 2.109830 2.270435 Rho 0.3190246E+03 3,-3 37 3 -3 0.829006 -3.868446 -0.316836 Rho 0.3189509E+03 3,-3 38 3 -3 1.305021 3.233656 1.934527 Rho 0.3190604E+03 3,-3 39 3 -3 -1.585523 -5.164014 0.334000 Rho 0.3193507E+03 3,-3 40 3 -3 -3.383022 -0.779362 -0.405537 Rho 0.3882646E+07 3,-3 41 3 -3 -0.032159 0.002049 -0.190297 Rho 0.4276110E+05 3,-3 42 3 +1 -1.665457 -0.404494 -1.362691 Rho 0.6799838E-02 |GRAD(Rho)| 0.5462712E-14 GRAD(Rho)x -0.3454324E-14 GRAD(Rho)y 0.3602451E-14 GRAD(Rho)z 0.2220634E-14 Laplacian 0.2091168E-01 (-1/4)Del**2(Rho)) -0.5227919E-02 Diamond 0.5271040E-03 Metallicity 0.8042454E+00 Ellipticity -0.2815707E+01 Gb(Abramov) 0.4186035E-02 Vb(Abramov) -0.3144150E-02 Hb(Abramov) 0.1041885E-02 Ex_ueg -0.9514438E-03 Ec_ueg -0.2251709E-03 Delta_ex -0.9750611E-03 Delta_ec 0.4269100E-03 Delta_et -0.2631257E-02 Pxc 0.4225430E+01 Qxc -0.2283997E+01 3,+1 43 3 -1 -1.635252 -0.416036 -1.690292 Rho 0.6921928E-02 |GRAD(Rho)| 0.2413562E-13 GRAD(Rho)x -0.1414913E-13 GRAD(Rho)y 0.1535533E-13 GRAD(Rho)z 0.1210554E-13 Laplacian 0.2276343E-01 (-1/4)Del**2(Rho)) -0.5690858E-02 Diamond 0.8539003E-03 Metallicity 0.7610629E+00 Ellipticity 0.1504635E+01 Gb(Abramov) 0.4515755E-02 Vb(Abramov) -0.3340653E-02 Hb(Abramov) 0.1175102E-02 Ex_ueg -0.9742890E-03 Ec_ueg -0.2305362E-03 Delta_ex -0.1225906E-02 Delta_ec 0.7506807E-03 Delta_et -0.4480658E-02 Pxc 0.4226186E+01 Qxc -0.1633060E+01 3,-1 44 3 +1 -2.712621 0.507114 0.015089 Rho 0.2712153E-01 |GRAD(Rho)| 0.1790724E-14 GRAD(Rho)x -0.7252157E-15 GRAD(Rho)y -0.1562231E-14 GRAD(Rho)z -0.4900909E-15 Laplacian 0.1034397E+00 (-1/4)Del**2(Rho)) -0.2585992E-01 Diamond 0.1231589E-01 Metallicity 0.1630984E+01 Ellipticity -0.2151180E+01 Gb(Abramov) 0.2426947E-01 Vb(Abramov) -0.2267901E-01 Hb(Abramov) 0.1590454E-02 Ex_ueg -0.6018256E-02 Ec_ueg -0.1196112E-02 Delta_ex -0.6300634E-02 Delta_ec 0.1264976E-02 Delta_et -0.1147358E-01 Pxc 0.5031516E+01 Qxc -0.4980832E+01 3,+1 45 3 -1 -3.531030 0.326157 -0.393460 Rho 0.8523542E-01 |GRAD(Rho)| 0.4537268E-10 GRAD(Rho)x -0.6046425E-11 GRAD(Rho)y 0.4496555E-10 GRAD(Rho)z 0.4688310E-12 Laplacian 0.3623359E+00 (-1/4)Del**2(Rho)) -0.9058398E-01 Diamond 0.3896943E+00 Metallicity 0.3139559E+01 Ellipticity 0.2020582E-01 Gb(Abramov) 0.1077883E+00 Vb(Abramov) -0.1249926E+00 Hb(Abramov) -0.1720430E-01 Ex_ueg -0.2770418E-01 Ec_ueg -0.4439716E-02 Delta_ex -0.3441897E-01 Delta_ec 0.1114317E-01 Delta_et -0.1345287E+00 Pxc 0.6240078E+01 Qxc -0.3088796E+01 3,-1 46 3 +1 -0.487863 1.611527 0.145915 Rho 0.1096661E-01 |GRAD(Rho)| 0.7622620E-17 GRAD(Rho)x 0.6708686E-17 GRAD(Rho)y 0.3406925E-17 GRAD(Rho)z 0.1220952E-17 Laplacian 0.4272187E-01 (-1/4)Del**2(Rho)) -0.1068047E-01 Diamond 0.1576127E-02 Metallicity 0.8731398E+00 Ellipticity -0.1538123E+01 Gb(Abramov) 0.8674569E-02 Vb(Abramov) -0.6668670E-02 Hb(Abramov) 0.2005899E-02 Ex_ueg -0.1799486E-02 Ec_ueg -0.4120769E-03 Delta_ex -0.2071377E-02 Delta_ec 0.5911824E-03 Delta_et -0.4306463E-02 Pxc 0.4366869E+01 Qxc -0.3503786E+01 3,+1 47 3 -1 -3.210966 1.875282 0.017746 Rho 0.1905720E+00 |GRAD(Rho)| 0.6164075E-13 GRAD(Rho)x 0.1613206E-13 GRAD(Rho)y -0.5925975E-13 GRAD(Rho)z -0.5255562E-14 Laplacian 0.7182240E+00 (-1/4)Del**2(Rho)) -0.1795560E+00 Diamond 0.1942184E+01 Metallicity 0.6055056E+01 Ellipticity 0.5076927E-01 Gb(Abramov) 0.3009076E+00 Vb(Abramov) -0.4222593E+00 Hb(Abramov) -0.1213516E+00 Ex_ueg -0.8099602E-01 Ec_ueg -0.1108958E-01 Delta_ex -0.8189467E-01 Delta_ec 0.1715554E-01 Delta_et -0.2349402E+00 Pxc 0.7303795E+01 Qxc -0.4773658E+01 3,-1 48 3 -1 -2.414657 -0.202675 0.090838 Rho 0.4871599E-01 |GRAD(Rho)| 0.5368330E-16 GRAD(Rho)x -0.2842050E-16 GRAD(Rho)y -0.2744429E-16 GRAD(Rho)z -0.3634534E-16 Laplacian 0.1991126E+00 (-1/4)Del**2(Rho)) -0.4977814E-01 Diamond 0.1022861E+00 Metallicity 0.2248884E+01 Ellipticity 0.2394569E-01 Gb(Abramov) 0.5184297E-01 Vb(Abramov) -0.5390780E-01 Hb(Abramov) -0.2064831E-02 Ex_ueg -0.1314056E-01 Ec_ueg -0.2344022E-02 Delta_ex -0.1649931E-01 Delta_ec 0.6320933E-02 Delta_et -0.6630245E-01 Pxc 0.5605986E+01 Qxc -0.2610265E+01 3,-1 49 3 -1 -3.410914 -0.653529 0.875003 Rho 0.3858916E-01 |GRAD(Rho)| 0.1051393E-15 GRAD(Rho)x -0.1311699E-16 GRAD(Rho)y 0.1444117E-16 GRAD(Rho)z 0.1033135E-15 Laplacian 0.1548095E+00 (-1/4)Del**2(Rho)) -0.3870237E-01 Diamond 0.6002302E-01 Metallicity 0.1961512E+01 Ellipticity 0.6332684E-01 Gb(Abramov) 0.3845411E-01 Vb(Abramov) -0.3820585E-01 Hb(Abramov) 0.2482606E-03 Ex_ueg -0.9631016E-02 Ec_ueg -0.1794586E-02 Delta_ex -0.1224030E-01 Delta_ec 0.5147398E-02 Delta_et -0.5071028E-01 Pxc 0.5366705E+01 Qxc -0.2377959E+01 3,-1 50 3 -1 -2.869230 -0.172933 2.476968 Rho 0.2151637E+00 |GRAD(Rho)| 0.2516724E-15 GRAD(Rho)x -0.3821813E-16 GRAD(Rho)y -0.1185575E-15 GRAD(Rho)z -0.2186836E-15 Laplacian 0.8047373E+00 (-1/4)Del**2(Rho)) -0.2011843E+00 Diamond 0.2501352E+01 Metallicity 0.6615673E+01 Ellipticity 0.4742687E-01 Gb(Abramov) 0.3559512E+00 Vb(Abramov) -0.5107180E+00 Hb(Abramov) -0.1547668E+00 Ex_ueg -0.9522341E-01 Ec_ueg -0.1273917E-01 Delta_ex -0.9454607E-01 Delta_ec 0.1841107E-01 Delta_et -0.2539272E+00 Pxc 0.7474850E+01 Qxc -0.5135284E+01 3,-1 51 3 -1 -2.756638 2.293381 1.450930 Rho 0.1937188E+00 |GRAD(Rho)| 0.7416951E-13 GRAD(Rho)x 0.1598553E-13 GRAD(Rho)y 0.2462155E-13 GRAD(Rho)z -0.6811283E-13 Laplacian 0.7263581E+00 (-1/4)Del**2(Rho)) -0.1815895E+00 Diamond 0.2018582E+01 Metallicity 0.6152927E+01 Ellipticity 0.5647084E-01 Gb(Abramov) 0.3072776E+00 Vb(Abramov) -0.4329656E+00 Hb(Abramov) -0.1256880E+00 Ex_ueg -0.8278417E-01 Ec_ueg -0.1129878E-01 Delta_ex -0.8327588E-01 Delta_ec 0.1746795E-01 Delta_et -0.2402200E+00 Pxc 0.7326825E+01 Qxc -0.4767352E+01 3,-1 52 3 -1 -3.151741 3.328576 0.424680 Rho 0.2463961E+00 |GRAD(Rho)| 0.1576257E-12 GRAD(Rho)x 0.8061087E-13 GRAD(Rho)y -0.1346401E-12 GRAD(Rho)z 0.1482545E-13 Laplacian 0.9082069E+00 (-1/4)Del**2(Rho)) -0.2270517E+00 Diamond 0.3289531E+01 Metallicity 0.7347701E+01 Ellipticity 0.5894676E-02 Gb(Abramov) 0.4294192E+00 Vb(Abramov) -0.6317866E+00 Hb(Abramov) -0.2023675E+00 Ex_ueg -0.1140854E+00 Ec_ueg -0.1488238E-01 Delta_ex -0.1103545E+00 Delta_ec 0.1966890E-01 Delta_et -0.2715834E+00 Pxc 0.7665807E+01 Qxc -0.5610606E+01 3,-1 53 3 -1 -2.515581 1.227865 2.590749 Rho 0.9689624E-01 |GRAD(Rho)| 0.7955357E-12 GRAD(Rho)x 0.1106143E-12 GRAD(Rho)y -0.7136256E-12 GRAD(Rho)z 0.3337365E-12 Laplacian 0.3856904E+00 (-1/4)Del**2(Rho)) -0.9642260E-01 Diamond 0.4662466E+00 Metallicity 0.3652183E+01 Ellipticity 0.1976279E-01 Gb(Abramov) 0.1229739E+00 Vb(Abramov) -0.1495252E+00 Hb(Abramov) -0.2655130E-01 Ex_ueg -0.3286959E-01 Ec_ueg -0.5137424E-02 Delta_ex -0.3739181E-01 Delta_ec 0.1097177E-01 Delta_et -0.1355975E+00 Pxc 0.6398069E+01 Qxc -0.3408001E+01 3,-1 54 3 +1 -2.732327 -0.286331 0.897537 Rho 0.2147330E-01 |GRAD(Rho)| 0.2395219E-16 GRAD(Rho)x 0.1745573E-16 GRAD(Rho)y 0.6010910E-17 GRAD(Rho)z 0.1526021E-16 Laplacian 0.7726489E-01 (-1/4)Del**2(Rho)) -0.1931622E-01 Diamond 0.5682413E-02 Metallicity 0.1479548E+01 Ellipticity -0.1666673E+01 Gb(Abramov) 0.1764069E-01 Vb(Abramov) -0.1596516E-01 Hb(Abramov) 0.1675529E-02 Ex_ueg -0.4408086E-02 Ec_ueg -0.9128443E-03 Delta_ex -0.4280547E-02 Delta_ec 0.7137370E-03 Delta_et -0.6265313E-02 Pxc 0.4828957E+01 Qxc -0.5997372E+01 3,+1 55 3 -1 -1.290259 0.891155 3.066208 Rho 0.1002298E+00 |GRAD(Rho)| 0.1123033E-15 GRAD(Rho)x 0.1117203E-15 GRAD(Rho)y 0.1007630E-16 GRAD(Rho)z -0.5392212E-17 Laplacian 0.4256510E+00 (-1/4)Del**2(Rho)) -0.1064127E+00 Diamond 0.5355619E+00 Metallicity 0.3501234E+01 Ellipticity 0.3075149E-01 Gb(Abramov) 0.1330378E+00 Vb(Abramov) -0.1596629E+00 Hb(Abramov) -0.2662507E-01 Ex_ueg -0.3438595E-01 Ec_ueg -0.5338976E-02 Delta_ex -0.4158319E-01 Delta_ec 0.1200640E-01 Delta_et -0.1493874E+00 Pxc 0.6440551E+01 Qxc -0.3463420E+01 3,-1 56 3 -1 -2.539576 0.344934 3.854748 Rho 0.2438564E+00 |GRAD(Rho)| 0.4414058E-15 GRAD(Rho)x 0.8879616E-16 GRAD(Rho)y -0.1409463E-17 GRAD(Rho)z -0.4323798E-15 Laplacian 0.8865485E+00 (-1/4)Del**2(Rho)) -0.2216371E+00 Diamond 0.3187749E+01 Metallicity 0.7398340E+01 Ellipticity 0.1249981E-01 Gb(Abramov) 0.4210492E+00 Vb(Abramov) -0.6204613E+00 Hb(Abramov) -0.1994121E+00 Ex_ueg -0.1125202E+00 Ec_ueg -0.1470610E-01 Delta_ex -0.1075163E+00 Delta_ec 0.1941316E-01 Delta_et -0.2686879E+00 Pxc 0.7651261E+01 Qxc -0.5538319E+01 3,-1 57 3 +1 -0.508928 2.208201 1.555693 Rho 0.4162248E-02 |GRAD(Rho)| 0.3913154E-17 GRAD(Rho)x -0.1625690E-18 GRAD(Rho)y -0.1846182E-17 GRAD(Rho)z 0.3446441E-17 Laplacian 0.1677942E-01 (-1/4)Del**2(Rho)) -0.4194854E-02 Diamond 0.2608370E-03 Metallicity 0.4422993E+00 Ellipticity -0.1587380E+01 Gb(Abramov) 0.3105799E-02 Vb(Abramov) -0.2016745E-02 Hb(Abramov) 0.1089054E-02 Ex_ueg -0.4944879E-03 Ec_ueg -0.1110410E-03 Delta_ex -0.7522810E-03 Delta_ec 0.4330763E-03 Delta_et -0.2264859E-02 Pxc 0.4453201E+01 Qxc -0.1737063E+01 3,+1 58 3 -1 -2.068752 1.419192 0.534879 Rho 0.4376624E-01 |GRAD(Rho)| 0.4672860E-09 GRAD(Rho)x 0.2209137E-09 GRAD(Rho)y -0.4116400E-09 GRAD(Rho)z 0.1028497E-10 Laplacian 0.1686694E+00 (-1/4)Del**2(Rho)) -0.4216735E-01 Diamond 0.6852086E-01 Metallicity 0.2220627E+01 Ellipticity 0.6504457E-01 Gb(Abramov) 0.4371789E-01 Vb(Abramov) -0.4526843E-01 Hb(Abramov) -0.1550542E-02 Ex_ueg -0.1139123E-01 Ec_ueg -0.2073308E-02 Delta_ex -0.1328265E-01 Delta_ec 0.4771030E-02 Delta_et -0.4852687E-01 Pxc 0.5494230E+01 Qxc -0.2784022E+01 3,-1 59 3 +1 -2.151962 1.091946 1.555695 Rho 0.2261267E-01 |GRAD(Rho)| 0.1630357E-16 GRAD(Rho)x -0.1082688E-18 GRAD(Rho)y -0.6766080E-17 GRAD(Rho)z -0.1483290E-16 Laplacian 0.8073873E-01 (-1/4)Del**2(Rho)) -0.2018468E-01 Diamond 0.7792992E-02 Metallicity 0.1543302E+01 Ellipticity -0.2387945E+01 Gb(Abramov) 0.1864830E-01 Vb(Abramov) -0.1711191E-01 Hb(Abramov) 0.1536383E-02 Ex_ueg -0.4722669E-02 Ec_ueg -0.9692835E-03 Delta_ex -0.4714734E-02 Delta_ec 0.1058718E-02 Delta_et -0.9210249E-02 Pxc 0.4872330E+01 Qxc -0.4453250E+01 3,+1 60 3 -1 -1.537561 -2.968015 0.224621 Rho 0.1827780E+00 |GRAD(Rho)| 0.2869784E-15 GRAD(Rho)x 0.2791278E-15 GRAD(Rho)y 0.3542631E-16 GRAD(Rho)z -0.5647338E-16 Laplacian 0.7584064E+00 (-1/4)Del**2(Rho)) -0.1896016E+00 Diamond 0.1909284E+01 Metallicity 0.5348733E+01 Ellipticity 0.2554838E-01 Gb(Abramov) 0.2954225E+00 Vb(Abramov) -0.4012433E+00 Hb(Abramov) -0.1058209E+00 Ex_ueg -0.7660966E-01 Ec_ueg -0.1057385E-01 Delta_ex -0.8525290E-01 Delta_ec 0.1775456E-01 Delta_et -0.2404340E+00 Pxc 0.7245197E+01 Qxc -0.4801747E+01 3,-1 61 3 +1 -1.183447 -1.234335 0.099923 Rho 0.1045002E-01 |GRAD(Rho)| 0.1257390E-16 GRAD(Rho)x -0.2803997E-17 GRAD(Rho)y -0.1168778E-16 GRAD(Rho)z 0.3692733E-17 Laplacian 0.3990692E-01 (-1/4)Del**2(Rho)) -0.9976729E-02 Diamond 0.1402343E-02 Metallicity 0.8625024E+00 Ellipticity -0.1565582E+01 Gb(Abramov) 0.8085311E-02 Vb(Abramov) -0.6193894E-02 Hb(Abramov) 0.1891417E-02 Ex_ueg -0.1687361E-02 Ec_ueg -0.3884978E-03 Delta_ex -0.1919252E-02 Delta_ec 0.5671709E-03 Delta_et -0.4070129E-02 Pxc 0.4343295E+01 Qxc -0.3383905E+01 3,+1 62 3 -1 -1.727794 2.813142 0.279850 Rho 0.1600481E+00 |GRAD(Rho)| 0.3160548E-13 GRAD(Rho)x 0.2057954E-13 GRAD(Rho)y 0.2389861E-13 GRAD(Rho)z 0.2060384E-14 Laplacian 0.6879165E+00 (-1/4)Del**2(Rho)) -0.1719791E+00 Diamond 0.1489791E+01 Metallicity 0.4726011E+01 Ellipticity 0.2679012E-01 Gb(Abramov) 0.2501153E+00 Vb(Abramov) -0.3282515E+00 Hb(Abramov) -0.7813617E-01 Ex_ueg -0.6417791E-01 Ec_ueg -0.9089806E-02 Delta_ex -0.7491090E-01 Delta_ec 0.1689238E-01 Delta_et -0.2261155E+00 Pxc 0.7060427E+01 Qxc -0.4434598E+01 3,-1 63 3 +1 -0.648282 -0.724388 1.600325 Rho 0.7057107E-02 |GRAD(Rho)| 0.7868645E-17 GRAD(Rho)x 0.7041319E-17 GRAD(Rho)y -0.1824330E-17 GRAD(Rho)z -0.3001204E-17 Laplacian 0.2779399E-01 (-1/4)Del**2(Rho)) -0.6948497E-02 Diamond 0.5630696E-03 Metallicity 0.6437346E+00 Ellipticity -0.1353151E+01 Gb(Abramov) 0.5377829E-02 Vb(Abramov) -0.3807161E-02 Hb(Abramov) 0.1570668E-02 Ex_ueg -0.9997407E-03 Ec_ueg -0.2364850E-03 Delta_ex -0.1205223E-02 Delta_ec 0.3856155E-03 Delta_et -0.2508900E-02 Pxc 0.4227501E+01 Qxc -0.3125452E+01 3,+1 64 3 -1 -1.520334 -0.481694 3.085054 Rho 0.1678272E+00 |GRAD(Rho)| 0.1093109E-08 GRAD(Rho)x 0.7216517E-09 GRAD(Rho)y -0.8143692E-09 GRAD(Rho)z 0.1044466E-09 Laplacian 0.6979167E+00 (-1/4)Del**2(Rho)) -0.1744792E+00 Diamond 0.1621238E+01 Metallicity 0.5041738E+01 Ellipticity 0.1990556E-01 Gb(Abramov) 0.2629325E+00 Vb(Abramov) -0.3513859E+00 Hb(Abramov) -0.8845334E-01 Ex_ueg -0.6837043E-01 Ec_ueg -0.9594316E-02 Delta_ex -0.7708637E-01 Delta_ec 0.1725363E-01 Delta_et -0.2331466E+00 Pxc 0.7126139E+01 Qxc -0.4467836E+01 3,-1 65 3 -1 -1.243345 -4.449780 0.406504 Rho 0.2463614E+00 |GRAD(Rho)| 0.2179320E-15 GRAD(Rho)x -0.9378349E-16 GRAD(Rho)y -0.1953732E-15 GRAD(Rho)z -0.2298509E-16 Laplacian 0.9033762E+00 (-1/4)Del**2(Rho)) -0.2258441E+00 Diamond 0.3275609E+01 Metallicity 0.7385257E+01 Ellipticity 0.9376146E-02 Gb(Abramov) 0.4285488E+00 Vb(Abramov) -0.6312535E+00 Hb(Abramov) -0.2027047E+00 Ex_ueg -0.1140640E+00 Ec_ueg -0.1487997E-01 Delta_ex -0.1097847E+00 Delta_ec 0.1960302E-01 Delta_et -0.2708480E+00 Pxc 0.7665609E+01 Qxc -0.5600396E+01 3,-1 66 3 +1 0.108002 -2.402742 1.517104 Rho 0.2196062E-01 |GRAD(Rho)| 0.2658253E-12 GRAD(Rho)x 0.1230410E-12 GRAD(Rho)y 0.1520733E-12 GRAD(Rho)z 0.1799937E-12 Laplacian 0.7773420E-01 (-1/4)Del**2(Rho)) -0.1943355E-01 Diamond 0.7229476E-02 Metallicity 0.1526659E+01 Ellipticity -0.2405917E+01 Gb(Abramov) 0.1790043E-01 Vb(Abramov) -0.1636732E-01 Hb(Abramov) 0.1533116E-02 Ex_ueg -0.4541973E-02 Ec_ueg -0.9369384E-03 Delta_ex -0.4506019E-02 Delta_ec 0.1024849E-02 Delta_et -0.8854820E-02 Pxc 0.4847675E+01 Qxc -0.4396764E+01 3,+1 67 3 -1 -1.834016 0.310855 1.756871 Rho 0.3954890E-01 |GRAD(Rho)| 0.3773402E-16 GRAD(Rho)x 0.1290306E-16 GRAD(Rho)y 0.2453060E-17 GRAD(Rho)z -0.3537443E-16 Laplacian 0.1517458E+00 (-1/4)Del**2(Rho)) -0.3793645E-01 Diamond 0.5407698E-01 Metallicity 0.2084749E+01 Ellipticity 0.1010747E+00 Gb(Abramov) 0.3847230E-01 Vb(Abramov) -0.3900815E-01 Hb(Abramov) -0.5358482E-03 Ex_ueg -0.9951708E-02 Ec_ueg -0.1845893E-02 Delta_ex -0.1167149E-01 Delta_ec 0.4334390E-02 Delta_et -0.4292390E-01 Pxc 0.5391271E+01 Qxc -0.2692764E+01 3,-1 68 3 +3 -0.503338 1.932684 1.414586 Rho 0.4092088E-02 |GRAD(Rho)| 0.3871527E-17 GRAD(Rho)x -0.6139420E-18 GRAD(Rho)y -0.3602309E-17 GRAD(Rho)z 0.1278737E-17 Laplacian 0.1660737E-01 (-1/4)Del**2(Rho)) -0.4151842E-02 Diamond 0.1660781E-03 Metallicity 0.4343975E+00 Ellipticity -0.5198526E+00 Gb(Abramov) 0.3068486E-02 Vb(Abramov) -0.1985130E-02 Hb(Abramov) 0.1083356E-02 Ex_ueg -0.4834056E-03 Ec_ueg -0.1080533E-03 Delta_ex -0.6374137E-03 Delta_ec 0.2418475E-03 Delta_et -0.1352181E-02 Pxc 0.4473768E+01 Qxc -0.2635602E+01 3,+3 69 3 +3 0.008042 0.010210 1.892665 Rho 0.3998598E-02 |GRAD(Rho)| 0.4214189E-12 GRAD(Rho)x -0.3226078E-12 GRAD(Rho)y 0.5560388E-13 GRAD(Rho)z -0.2653795E-12 Laplacian 0.1560372E-01 (-1/4)Del**2(Rho)) -0.3900929E-02 Diamond 0.8695950E-04 Metallicity 0.4448682E+00 Ellipticity -0.1634422E-01 Gb(Abramov) 0.2889853E-02 Vb(Abramov) -0.1878776E-02 Hb(Abramov) 0.1011077E-02 Ex_ueg -0.4687365E-03 Ec_ueg -0.1040763E-03 Delta_ex -0.5152565E-03 Delta_ec 0.8364797E-04 Delta_et -0.5926251E-03 Pxc 0.4503779E+01 Qxc -0.6159821E+01 3,+3 70 3 -1 -0.119578 -1.531981 3.073641 Rho 0.1202988E+00 |GRAD(Rho)| 0.2377372E-14 GRAD(Rho)x 0.2167686E-14 GRAD(Rho)y -0.9660580E-15 GRAD(Rho)z 0.1406007E-15 Laplacian 0.5112054E+00 (-1/4)Del**2(Rho)) -0.1278014E+00 Diamond 0.8010974E+00 Metallicity 0.3951723E+01 Ellipticity 0.2752146E-01 Gb(Abramov) 0.1693735E+00 Vb(Abramov) -0.2109457E+00 Hb(Abramov) -0.4157215E-01 Ex_ueg -0.4385981E-01 Ec_ueg -0.6570308E-02 Delta_ex -0.5212758E-01 Delta_ec 0.1383165E-01 Delta_et -0.1781100E+00 Pxc 0.6675458E+01 Qxc -0.3768717E+01 3,-1 71 3 -1 -0.760721 0.179728 0.191062 Rho 0.1653005E+00 |GRAD(Rho)| 0.7453298E-15 GRAD(Rho)x 0.6730727E-15 GRAD(Rho)y -0.1682682E-15 GRAD(Rho)z -0.2723516E-15 Laplacian 0.4077726E+00 (-1/4)Del**2(Rho)) -0.1019432E+00 Diamond 0.9443502E+00 Metallicity 0.8413672E+01 Ellipticity 0.5982797E-02 Gb(Abramov) 0.2109148E+00 Vb(Abramov) -0.3198865E+00 Hb(Abramov) -0.1089717E+00 Ex_ueg -0.6700143E-01 Ec_ueg -0.9430058E-02 Delta_ex -0.4499382E-01 Delta_ec 0.1034205E-01 Delta_et -0.1400821E+00 Pxc 0.7105092E+01 Qxc -0.4350569E+01 3,-1 72 3 +1 0.013759 0.022980 3.123297 Rho 0.1172660E-01 |GRAD(Rho)| 0.8534375E-12 GRAD(Rho)x -0.7974602E-12 GRAD(Rho)y -0.2587629E-12 GRAD(Rho)z 0.1595450E-12 Laplacian 0.5721706E-01 (-1/4)Del**2(Rho)) -0.1430427E-01 Diamond 0.2199430E-02 Metallicity 0.7289665E+00 Ellipticity -0.1257914E+01 Gb(Abramov) 0.1127407E-01 Vb(Abramov) -0.8243865E-02 Hb(Abramov) 0.3030200E-02 Ex_ueg -0.1967649E-02 Ec_ueg -0.4469625E-03 Delta_ex -0.2788900E-02 Delta_ec 0.7310001E-03 Delta_et -0.5459520E-02 Pxc 0.4402269E+01 Qxc -0.3815184E+01 3,+1 73 3 -1 0.055703 -3.730592 0.062424 Rho 0.1702333E+00 |GRAD(Rho)| 0.1774184E-15 GRAD(Rho)x -0.1014813E-15 GRAD(Rho)y -0.1373752E-15 GRAD(Rho)z -0.4803016E-16 Laplacian 0.6585786E+00 (-1/4)Del**2(Rho)) -0.1646447E+00 Diamond 0.1557408E+01 Metallicity 0.5471163E+01 Ellipticity 0.5793792E-01 Gb(Abramov) 0.2598961E+00 Vb(Abramov) -0.3551475E+00 Hb(Abramov) -0.9525140E-01 Ex_ueg -0.6968046E-01 Ec_ueg -0.9751079E-02 Delta_ex -0.7301014E-01 Delta_ec 0.1623920E-01 Delta_et -0.2198567E+00 Pxc 0.7145923E+01 Qxc -0.4495920E+01 3,-1 74 3 +1 0.465543 -2.709925 0.179743 Rho 0.3029553E-01 |GRAD(Rho)| 0.3468510E-16 GRAD(Rho)x -0.3209539E-17 GRAD(Rho)y -0.3190539E-16 GRAD(Rho)z -0.1322123E-16 Laplacian 0.1198309E+00 (-1/4)Del**2(Rho)) -0.2995772E-01 Diamond 0.2024397E-01 Metallicity 0.1693072E+01 Ellipticity -0.5043566E+01 Gb(Abramov) 0.2842524E-01 Vb(Abramov) -0.2689276E-01 Hb(Abramov) 0.1532478E-02 Ex_ueg -0.6975196E-02 Ec_ueg -0.1358861E-02 Delta_ex -0.7832789E-02 Delta_ec 0.2006796E-02 Delta_et -0.1855439E-01 Pxc 0.5133120E+01 Qxc -0.3903133E+01 3,+1 75 3 -1 0.160052 -2.760879 2.579027 Rho 0.9543466E-01 |GRAD(Rho)| 0.1136386E-15 GRAD(Rho)x 0.5137424E-16 GRAD(Rho)y 0.2711183E-16 GRAD(Rho)z 0.9766968E-16 Laplacian 0.3798954E+00 (-1/4)Del**2(Rho)) -0.9497384E-01 Diamond 0.4484822E+00 Metallicity 0.3615147E+01 Ellipticity 0.1680898E-01 Gb(Abramov) 0.1205400E+00 Vb(Abramov) -0.1461061E+00 Hb(Abramov) -0.2556613E-01 Ex_ueg -0.3221018E-01 Ec_ueg -0.5049339E-02 Delta_ex -0.3665713E-01 Delta_ec 0.1076427E-01 Delta_et -0.1325316E+00 Pxc 0.6379089E+01 Qxc -0.3405444E+01 3,-1 76 3 -1 -0.182052 -2.516063 0.508908 Rho 0.4108972E-01 |GRAD(Rho)| 0.1233112E-15 GRAD(Rho)x -0.5977787E-16 GRAD(Rho)y -0.1077500E-15 GRAD(Rho)z -0.4711866E-17 Laplacian 0.1582581E+00 (-1/4)Del**2(Rho)) -0.3956451E-01 Diamond 0.5882465E-01 Metallicity 0.2130440E+01 Ellipticity 0.6452576E-01 Gb(Abramov) 0.4042465E-01 Vb(Abramov) -0.4128478E-01 Hb(Abramov) -0.8601326E-03 Ex_ueg -0.1047199E-01 Ec_ueg -0.1928616E-02 Delta_ex -0.1225664E-01 Delta_ec 0.4460904E-02 Delta_et -0.4462078E-01 Pxc 0.5429797E+01 Qxc -0.2747568E+01 3,-1 77 3 -1 -0.001566 3.157962 -0.082055 Rho 0.1237528E+00 |GRAD(Rho)| 0.1475664E-12 GRAD(Rho)x -0.1441266E-12 GRAD(Rho)y -0.1637090E-13 GRAD(Rho)z 0.2711776E-13 Laplacian 0.5273234E+00 (-1/4)Del**2(Rho)) -0.1318309E+00 Diamond 0.8645082E+00 Metallicity 0.4016007E+01 Ellipticity 0.2590582E-01 Gb(Abramov) 0.1761262E+00 Vb(Abramov) -0.2204215E+00 Hb(Abramov) -0.4429532E-01 Ex_ueg -0.4554686E-01 Ec_ueg -0.6785152E-02 Delta_ex -0.5425814E-01 Delta_ec 0.1439318E-01 Delta_et -0.1866305E+00 Pxc 0.6712724E+01 Qxc -0.3769713E+01 3,-1 78 3 -1 0.410550 1.514543 -1.660047 Rho 0.7668427E-02 |GRAD(Rho)| 0.2231629E-16 GRAD(Rho)x 0.6297308E-17 GRAD(Rho)y 0.2128069E-16 GRAD(Rho)z -0.2343691E-17 Laplacian 0.2793847E-01 (-1/4)Del**2(Rho)) -0.6984618E-02 Diamond 0.1308969E-02 Metallicity 0.7355085E+00 Ellipticity 0.1169431E+01 Gb(Abramov) 0.5512619E-02 Vb(Abramov) -0.4040621E-02 Hb(Abramov) 0.1471998E-02 Ex_ueg -0.1116846E-02 Ec_ueg -0.2634937E-03 Delta_ex -0.1591441E-02 Delta_ec 0.1020578E-02 Delta_et -0.6245818E-02 Pxc 0.4238607E+01 Qxc -0.1559353E+01 3,-1 79 3 +1 0.449545 1.532905 -1.306144 Rho 0.7461913E-02 |GRAD(Rho)| 0.6612438E-17 GRAD(Rho)x 0.2820074E-18 GRAD(Rho)y -0.1926047E-17 GRAD(Rho)z 0.6319427E-17 Laplacian 0.2609768E-01 (-1/4)Del**2(Rho)) -0.6524420E-02 Diamond 0.7865034E-03 Metallicity 0.7523644E+00 Ellipticity -0.2482813E+01 Gb(Abramov) 0.5167737E-02 Vb(Abramov) -0.3811054E-02 Hb(Abramov) 0.1356683E-02 Ex_ueg -0.1076925E-02 Ec_ueg -0.2543503E-03 Delta_ex -0.1265223E-02 Delta_ec 0.5721866E-03 Delta_et -0.3596948E-02 Pxc 0.4234020E+01 Qxc -0.2211207E+01 3,+1 80 3 -1 0.515897 0.547421 0.157862 Rho 0.1593364E+00 |GRAD(Rho)| 0.2154654E-12 GRAD(Rho)x -0.1387328E-12 GRAD(Rho)y -0.1401709E-12 GRAD(Rho)z -0.8677954E-13 Laplacian 0.3863052E+00 (-1/4)Del**2(Rho)) -0.9657631E-01 Diamond 0.8588786E+00 Metallicity 0.8353613E+01 Ellipticity 0.1064406E-01 Gb(Abramov) 0.1988444E+00 Vb(Abramov) -0.3011125E+00 Hb(Abramov) -0.1022681E+00 Ex_ueg -0.6379772E-01 Ec_ueg -0.9043834E-02 Delta_ex -0.4226601E-01 Delta_ec 0.9935626E-02 Delta_et -0.1340440E+00 Pxc 0.7054278E+01 Qxc -0.4253986E+01 3,-1 81 3 +1 -0.270628 0.951177 1.578179 Rho 0.7097868E-02 |GRAD(Rho)| 0.7910429E-17 GRAD(Rho)x -0.1335289E-17 GRAD(Rho)y 0.2763323E-17 GRAD(Rho)z 0.7290812E-17 Laplacian 0.2785129E-01 (-1/4)Del**2(Rho)) -0.6962822E-02 Diamond 0.5682054E-03 Metallicity 0.6486062E+00 Ellipticity -0.1357989E+01 Gb(Abramov) 0.5394569E-02 Vb(Abramov) -0.3826317E-02 Hb(Abramov) 0.1568252E-02 Ex_ueg -0.1007447E-02 Ec_ueg -0.2382805E-03 Delta_ex -0.1209174E-02 Delta_ec 0.3859327E-03 Delta_et -0.2515132E-02 Pxc 0.4227989E+01 Qxc -0.3133123E+01 3,+1 82 3 +3 1.933493 -0.507855 1.416744 Rho 0.4104579E-02 |GRAD(Rho)| 0.5778396E-14 GRAD(Rho)x -0.3738496E-14 GRAD(Rho)y 0.2944323E-14 GRAD(Rho)z -0.3277875E-14 Laplacian 0.1677737E-01 (-1/4)Del**2(Rho)) -0.4194343E-02 Diamond 0.1652759E-03 Metallicity 0.4321856E+00 Ellipticity -0.5575308E+00 Gb(Abramov) 0.3098351E-02 Vb(Abramov) -0.2002359E-02 Hb(Abramov) 0.1095992E-02 Ex_ueg -0.4853741E-03 Ec_ueg -0.1085851E-03 Delta_ex -0.6405382E-03 Delta_ec 0.2374342E-03 Delta_et -0.1334726E-02 Pxc 0.4469989E+01 Qxc -0.2697751E+01 3,+3 83 3 -1 0.336937 1.571253 3.060935 Rho 0.1836195E+00 |GRAD(Rho)| 0.3870680E-12 GRAD(Rho)x 0.3774648E-12 GRAD(Rho)y 0.8234654E-13 GRAD(Rho)z -0.2368482E-13 Laplacian 0.7573648E+00 (-1/4)Del**2(Rho)) -0.1893412E+00 Diamond 0.1944903E+01 Metallicity 0.5397255E+01 Ellipticity 0.2282154E-01 Gb(Abramov) 0.2965479E+00 Vb(Abramov) -0.4037546E+00 Hb(Abramov) -0.1072067E+00 Ex_ueg -0.7708034E-01 Ec_ueg -0.1062937E-01 Delta_ex -0.8544569E-01 Delta_ec 0.1808438E-01 Delta_et -0.2461924E+00 Pxc 0.7251634E+01 Qxc -0.4724833E+01 3,-1 84 3 +1 0.974132 -0.207691 1.572668 Rho 0.7094477E-02 |GRAD(Rho)| 0.1881271E-14 GRAD(Rho)x 0.3311831E-15 GRAD(Rho)y 0.1788086E-14 GRAD(Rho)z -0.4819214E-15 Laplacian 0.2793599E-01 (-1/4)Del**2(Rho)) -0.6983998E-02 Diamond 0.5651468E-03 Metallicity 0.6461247E+00 Ellipticity -0.1346700E+01 Gb(Abramov) 0.5408088E-02 Vb(Abramov) -0.3832177E-02 Hb(Abramov) 0.1575910E-02 Ex_ueg -0.1006805E-02 Ec_ueg -0.2381311E-03 Delta_ex -0.1210135E-02 Delta_ec 0.3825141E-03 Delta_et -0.2496530E-02 Pxc 0.4227947E+01 Qxc -0.3163636E+01 3,+1 85 3 +1 1.654413 -0.391023 0.196750 Rho 0.1038538E-01 |GRAD(Rho)| 0.1731545E-14 GRAD(Rho)x -0.6731556E-15 GRAD(Rho)y 0.1548178E-14 GRAD(Rho)z 0.3850385E-15 Laplacian 0.4210713E-01 (-1/4)Del**2(Rho)) -0.1052678E-01 Diamond 0.1386016E-02 Metallicity 0.8090238E+00 Ellipticity -0.1416235E+01 Gb(Abramov) 0.8437257E-02 Vb(Abramov) -0.6347733E-02 Hb(Abramov) 0.2089524E-02 Ex_ueg -0.1673458E-02 Ec_ueg -0.3855550E-03 Delta_ex -0.1993407E-02 Delta_ec 0.5476757E-03 Delta_et -0.3962179E-02 Pxc 0.4340387E+01 Qxc -0.3639757E+01 3,+1 86 3 +1 1.443590 -2.141712 1.025802 Rho 0.2959283E-01 |GRAD(Rho)| 0.5620873E-16 GRAD(Rho)x 0.3558388E-16 GRAD(Rho)y -0.4298377E-16 GRAD(Rho)z 0.6753125E-17 Laplacian 0.1161848E+00 (-1/4)Del**2(Rho)) -0.2904619E-01 Diamond 0.1809131E-01 Metallicity 0.1679222E+01 Ellipticity -0.3406570E+01 Gb(Abramov) 0.2749329E-01 Vb(Abramov) -0.2594040E-01 Hb(Abramov) 0.1552897E-02 Ex_ueg -0.6760316E-02 Ec_ueg -0.1322624E-02 Delta_ex -0.7467301E-02 Delta_ec 0.1804549E-02 Delta_et -0.1660699E-01 Pxc 0.5111291E+01 Qxc -0.4138044E+01 3,+1 87 3 -1 0.636739 -1.723986 1.725694 Rho 0.3882395E-01 |GRAD(Rho)| 0.7544999E-16 GRAD(Rho)x -0.1619469E-16 GRAD(Rho)y 0.2782291E-17 GRAD(Rho)z -0.7363893E-16 Laplacian 0.1486393E+00 (-1/4)Del**2(Rho)) -0.3715981E-01 Diamond 0.5070489E-01 Metallicity 0.2063696E+01 Ellipticity 0.1437418E+00 Gb(Abramov) 0.3755430E-01 Vb(Abramov) -0.3794879E-01 Hb(Abramov) -0.3944896E-03 Ex_ueg -0.9709226E-02 Ec_ueg -0.1807122E-02 Delta_ex -0.1132261E-01 Delta_ec 0.4143929E-02 Delta_et -0.4082504E-01 Pxc 0.5372757E+01 Qxc -0.2732337E+01 3,-1 88 3 +1 2.184070 -0.660283 1.569380 Rho 0.4184993E-02 |GRAD(Rho)| 0.4711320E-17 GRAD(Rho)x 0.4637430E-17 GRAD(Rho)y 0.6473927E-18 GRAD(Rho)z -0.5212196E-18 Laplacian 0.1702801E-01 (-1/4)Del**2(Rho)) -0.4257003E-02 Diamond 0.2635711E-03 Metallicity 0.4398188E+00 Ellipticity -0.1536923E+01 Gb(Abramov) 0.3150054E-02 Vb(Abramov) -0.2043104E-02 Hb(Abramov) 0.1106949E-02 Ex_ueg -0.4980940E-03 Ec_ueg -0.1120101E-03 Delta_ex -0.7606408E-03 Delta_ec 0.4330258E-03 Delta_et -0.2271479E-02 Pxc 0.4446867E+01 Qxc -0.1756572E+01 3,+1 89 3 +1 1.064255 -1.141838 -1.323232 Rho 0.7359762E-02 |GRAD(Rho)| 0.6342516E-17 GRAD(Rho)x -0.1679796E-17 GRAD(Rho)y 0.4003439E-17 GRAD(Rho)z -0.4623664E-17 Laplacian 0.2557960E-01 (-1/4)Del**2(Rho)) -0.6394899E-02 Diamond 0.7846485E-03 Metallicity 0.7501689E+00 Ellipticity -0.2771373E+01 Gb(Abramov) 0.5062809E-02 Vb(Abramov) -0.3730718E-02 Hb(Abramov) 0.1332091E-02 Ex_ueg -0.1057313E-02 Ec_ueg -0.2498349E-03 Delta_ex -0.1251761E-02 Delta_ec 0.5885524E-03 Delta_et -0.3670307E-02 Pxc 0.4232045E+01 Qxc -0.2126847E+01 3,+1 90 3 -1 1.361624 -1.970723 0.147630 Rho 0.6413819E-01 |GRAD(Rho)| 0.2579959E-13 GRAD(Rho)x 0.2067596E-13 GRAD(Rho)y -0.1219298E-13 GRAD(Rho)z -0.9458071E-14 Laplacian 0.2467670E+00 (-1/4)Del**2(Rho)) -0.6169174E-01 Diamond 0.1729208E+00 Metallicity 0.2869815E+01 Ellipticity 0.1907312E-01 Gb(Abramov) 0.7063515E-01 Vb(Abramov) -0.7957855E-01 Hb(Abramov) -0.8943405E-02 Ex_ueg -0.1896156E-01 Ec_ueg -0.3210123E-02 Delta_ex -0.2155906E-01 Delta_ec 0.7196676E-02 Delta_et -0.8080071E-01 Pxc 0.5906801E+01 Qxc -0.2995697E+01 3,-1 91 3 -1 1.061707 -1.103935 -1.635585 Rho 0.7497632E-02 |GRAD(Rho)| 0.1107628E-16 GRAD(Rho)x -0.6844262E-17 GRAD(Rho)y 0.8607844E-17 GRAD(Rho)z 0.1321041E-17 Laplacian 0.2699838E-01 (-1/4)Del**2(Rho)) -0.6749595E-02 Diamond 0.1206414E-02 Metallicity 0.7330759E+00 Ellipticity 0.1429493E+01 Gb(Abramov) 0.5324391E-02 Vb(Abramov) -0.3899187E-02 Hb(Abramov) 0.1425204E-02 Ex_ueg -0.1083803E-02 Ec_ueg -0.2559304E-03 Delta_ex -0.1519948E-02 Delta_ec 0.9662232E-03 Delta_et -0.5879544E-02 Pxc 0.4234759E+01 Qxc -0.1573081E+01 3,-1 92 3 -1 0.201239 -0.726174 0.168341 Rho 0.1620406E+00 |GRAD(Rho)| 0.1815619E-14 GRAD(Rho)x 0.1647987E-15 GRAD(Rho)y 0.1741662E-14 GRAD(Rho)z -0.4857226E-15 Laplacian 0.3969963E+00 (-1/4)Del**2(Rho)) -0.9924907E-01 Diamond 0.9026763E+00 Metallicity 0.8359875E+01 Ellipticity 0.1027993E-01 Gb(Abramov) 0.2044510E+00 Vb(Abramov) -0.3096529E+00 Hb(Abramov) -0.1052019E+00 Ex_ueg -0.6524544E-01 Ec_ueg -0.9218688E-02 Delta_ex -0.4363443E-01 Delta_ec 0.1019990E-01 Delta_et -0.1380018E+00 Pxc 0.7077519E+01 Qxc -0.4277925E+01 3,-1 93 3 -1 1.188500 -1.056019 3.058156 Rho 0.1708419E+00 |GRAD(Rho)| 0.1462200E-15 GRAD(Rho)x 0.4102350E-16 GRAD(Rho)y -0.1196959E-15 GRAD(Rho)z -0.7328190E-16 Laplacian 0.7093027E+00 (-1/4)Del**2(Rho)) -0.1773257E+00 Diamond 0.1678440E+01 Metallicity 0.5110211E+01 Ellipticity 0.2201652E-01 Gb(Abramov) 0.2692457E+00 Vb(Abramov) -0.3611658E+00 Hb(Abramov) -0.9192005E-01 Ex_ueg -0.7001282E-01 Ec_ueg -0.9790787E-02 Delta_ex -0.7865225E-01 Delta_ec 0.1738226E-01 Delta_et -0.2351768E+00 Pxc 0.7150888E+01 Qxc -0.4524859E+01 3,-1 94 3 +1 2.022379 1.310242 1.542974 Rho 0.2128261E-01 |GRAD(Rho)| 0.2875611E-16 GRAD(Rho)x -0.2606499E-16 GRAD(Rho)y -0.1295772E-17 GRAD(Rho)z -0.1207688E-16 Laplacian 0.7309255E-01 (-1/4)Del**2(Rho)) -0.1827314E-01 Diamond 0.5951513E-02 Metallicity 0.1540925E+01 Ellipticity -0.2077468E+01 Gb(Abramov) 0.1687501E-01 Vb(Abramov) -0.1547689E-01 Hb(Abramov) 0.1398124E-02 Ex_ueg -0.4355969E-02 Ec_ueg -0.9034349E-03 Delta_ex -0.4125579E-02 Delta_ec 0.8295675E-03 Delta_et -0.7174734E-02 Pxc 0.4821564E+01 Qxc -0.4973168E+01 3,+1 95 3 -1 1.414397 0.672243 3.056950 Rho 0.1163175E+00 |GRAD(Rho)| 0.1797280E-15 GRAD(Rho)x -0.4788277E-16 GRAD(Rho)y -0.1663166E-15 GRAD(Rho)z 0.4845791E-16 Laplacian 0.4898066E+00 (-1/4)Del**2(Rho)) -0.1224516E+00 Diamond 0.7373045E+00 Metallicity 0.3899391E+01 Ellipticity 0.3079542E-01 Gb(Abramov) 0.1612156E+00 Vb(Abramov) -0.1999795E+00 Hb(Abramov) -0.3876392E-01 Ex_ueg -0.4193516E-01 Ec_ueg -0.6323693E-02 Delta_ex -0.4955069E-01 Delta_ec 0.1336099E-01 Delta_et -0.1710270E+00 Pxc 0.6631435E+01 Qxc -0.3708610E+01 3,-1 96 3 -1 1.192453 1.419108 1.716513 Rho 0.3663601E-01 |GRAD(Rho)| 0.1946351E-13 GRAD(Rho)x 0.1037520E-14 GRAD(Rho)y 0.3798244E-14 GRAD(Rho)z 0.1906109E-13 Laplacian 0.1378884E+00 (-1/4)Del**2(Rho)) -0.3447209E-01 Diamond 0.4301006E-01 Metallicity 0.2019603E+01 Ellipticity 0.1686996E+00 Gb(Abramov) 0.3458471E-01 Vb(Abramov) -0.3469734E-01 Hb(Abramov) -0.1126247E-03 Ex_ueg -0.8986613E-02 Ec_ueg -0.1690713E-02 Delta_ex -0.1032256E-01 Delta_ec 0.3792492E-02 Delta_et -0.3678489E-01 Pxc 0.5315280E+01 Qxc -0.2721839E+01 3,-1 97 3 -1 1.045108 2.161158 0.133151 Rho 0.6316130E-01 |GRAD(Rho)| 0.2281940E-12 GRAD(Rho)x -0.7088797E-15 GRAD(Rho)y 0.2123655E-12 GRAD(Rho)z -0.8350390E-13 Laplacian 0.2417153E+00 (-1/4)Del**2(Rho)) -0.6042883E-01 Diamond 0.1658386E+00 Metallicity 0.2855798E+01 Ellipticity 0.2011801E-01 Gb(Abramov) 0.6904797E-01 Vb(Abramov) -0.7766711E-01 Hb(Abramov) -0.8619141E-02 Ex_ueg -0.1857747E-01 Ec_ueg -0.3154353E-02 Delta_ex -0.2103317E-01 Delta_ec 0.7047762E-02 Delta_et -0.7882620E-01 Pxc 0.5889470E+01 Qxc -0.2984376E+01 3,-1 98 3 -1 1.534602 -2.372843 2.405297 Rho 0.1918427E+00 |GRAD(Rho)| 0.7300049E-11 GRAD(Rho)x 0.5216406E-11 GRAD(Rho)y -0.2908279E-11 GRAD(Rho)z -0.4197824E-11 Laplacian 0.7288990E+00 (-1/4)Del**2(Rho)) -0.1822248E+00 Diamond 0.1978765E+01 Metallicity 0.6032830E+01 Ellipticity 0.5293776E-01 Gb(Abramov) 0.3047050E+00 Vb(Abramov) -0.4271852E+00 Hb(Abramov) -0.1224802E+00 Ex_ueg -0.8171691E-01 Ec_ueg -0.1117399E-01 Delta_ex -0.8319402E-01 Delta_ec 0.1727589E-01 Delta_et -0.2363982E+00 Pxc 0.7313137E+01 Qxc -0.4815614E+01 3,-1 99 3 -1 1.167392 3.232667 0.881526 Rho 0.7128438E-01 |GRAD(Rho)| 0.3273028E-12 GRAD(Rho)x -0.1828995E-12 GRAD(Rho)y 0.1905806E-12 GRAD(Rho)z 0.1932716E-12 Laplacian 0.2817429E+00 (-1/4)Del**2(Rho)) -0.7043572E-01 Diamond 0.2278605E+00 Metallicity 0.2997443E+01 Ellipticity 0.5734964E-02 Gb(Abramov) 0.8214498E-01 Vb(Abramov) -0.9385425E-01 Hb(Abramov) -0.1170927E-01 Ex_ueg -0.2182952E-01 Ec_ueg -0.3621423E-02 Delta_ex -0.2529343E-01 Delta_ec 0.8206320E-02 Delta_et -0.9455536E-01 Pxc 0.6027886E+01 Qxc -0.3082189E+01 3,-1 100 3 -1 1.152209 4.208572 -0.234440 Rho 0.2409255E+00 |GRAD(Rho)| 0.3650751E-14 GRAD(Rho)x -0.2794924E-14 GRAD(Rho)y 0.2348057E-14 GRAD(Rho)z 0.5488773E-16 Laplacian 0.8943268E+00 (-1/4)Del**2(Rho)) -0.2235817E+00 Diamond 0.3161300E+01 Metallicity 0.7187671E+01 Ellipticity 0.2783942E-01 Gb(Abramov) 0.4168931E+00 Vb(Abramov) -0.6102045E+00 Hb(Abramov) -0.1933114E+00 Ex_ueg -0.1107207E+00 Ec_ueg -0.1450311E-01 Delta_ex -0.1080749E+00 Delta_ec 0.1957915E-01 Delta_et -0.2705537E+00 Pxc 0.7634269E+01 Qxc -0.5519897E+01 3,-1 101 3 +1 1.159168 2.303355 1.032410 Rho 0.2893496E-01 |GRAD(Rho)| 0.1091355E-11 GRAD(Rho)x -0.8017982E-12 GRAD(Rho)y -0.6553338E-12 GRAD(Rho)z 0.3445468E-12 Laplacian 0.1136089E+00 (-1/4)Del**2(Rho)) -0.2840224E-01 Diamond 0.1771753E-01 Metallicity 0.1654139E+01 Ellipticity -0.3912764E+01 Gb(Abramov) 0.2676503E-01 Vb(Abramov) -0.2512783E-01 Hb(Abramov) 0.1637202E-02 Ex_ueg -0.6560681E-02 Ec_ueg -0.1288803E-02 Delta_ex -0.7307821E-02 Delta_ec 0.1855186E-02 Delta_et -0.1697339E-01 Pxc 0.5090522E+01 Qxc -0.3939132E+01 3,+1 102 3 -1 2.272293 1.079475 0.502377 Rho 0.4499055E-01 |GRAD(Rho)| 0.5290556E-12 GRAD(Rho)x -0.4457817E-12 GRAD(Rho)y -0.2579438E-12 GRAD(Rho)z 0.1210103E-12 Laplacian 0.1743980E+00 (-1/4)Del**2(Rho)) -0.4359951E-01 Diamond 0.7391514E-01 Metallicity 0.2248746E+01 Ellipticity 0.5499773E-01 Gb(Abramov) 0.4540704E-01 Vb(Abramov) -0.4721457E-01 Hb(Abramov) -0.1807534E-02 Ex_ueg -0.1181808E-01 Ec_ueg -0.2139900E-02 Delta_ex -0.1384743E-01 Delta_ec 0.4963679E-02 Delta_et -0.5085935E-01 Pxc 0.5522722E+01 Qxc -0.2789751E+01 3,-1 103 3 -1 2.331791 1.538634 2.579451 Rho 0.8759806E-01 |GRAD(Rho)| 0.4020957E-15 GRAD(Rho)x -0.1533807E-15 GRAD(Rho)y -0.2598282E-15 GRAD(Rho)z 0.2657905E-15 Laplacian 0.3509827E+00 (-1/4)Del**2(Rho)) -0.8774568E-01 Diamond 0.3718430E+00 Metallicity 0.3392227E+01 Ellipticity 0.2183708E-01 Gb(Abramov) 0.1081060E+00 Vb(Abramov) -0.1284663E+00 Hb(Abramov) -0.2036032E-01 Ex_ueg -0.2873278E-01 Ec_ueg -0.4580126E-02 Delta_ex -0.3317149E-01 Delta_ec 0.1006542E-01 Delta_et -0.1216560E+00 Pxc 0.6273361E+01 Qxc -0.3295589E+01 3,-1 104 3 +1 2.039635 1.850864 0.133511 Rho 0.3132927E-01 |GRAD(Rho)| 0.6355033E-15 GRAD(Rho)x -0.2761772E-15 GRAD(Rho)y 0.2905368E-15 GRAD(Rho)z 0.4931318E-15 Laplacian 0.1286487E+00 (-1/4)Del**2(Rho)) -0.3216217E-01 Diamond 0.2440001E-01 Metallicity 0.1667727E+01 Ellipticity -0.1027022E+02 Gb(Abramov) 0.3038106E-01 Vb(Abramov) -0.2859996E-01 Hb(Abramov) 0.1781105E-02 Ex_ueg -0.7294329E-02 Ec_ueg -0.1412374E-02 Delta_ex -0.8617602E-02 Delta_ec 0.2389421E-02 Delta_et -0.2225405E-01 Pxc 0.5164587E+01 Qxc -0.3606564E+01 3,+1 105 3 -1 2.755091 -1.567237 -0.061785 Rho 0.1192818E+00 |GRAD(Rho)| 0.1820108E-12 GRAD(Rho)x -0.4236966E-13 GRAD(Rho)y -0.1752558E-12 GRAD(Rho)z -0.2486278E-13 Laplacian 0.5075874E+00 (-1/4)Del**2(Rho)) -0.1268969E+00 Diamond 0.7977949E+00 Metallicity 0.3923975E+01 Ellipticity 0.2672831E-01 Gb(Abramov) 0.1675879E+00 Vb(Abramov) -0.2082790E+00 Hb(Abramov) -0.4069107E-01 Ex_ueg -0.4336615E-01 Ec_ueg -0.6507209E-02 Delta_ex -0.5179550E-01 Delta_ec 0.1401304E-01 Delta_et -0.1805820E+00 Pxc 0.6664324E+01 Qxc -0.3696237E+01 3,-1 106 3 -1 3.318826 0.100683 0.294307 Rho 0.1647999E+00 |GRAD(Rho)| 0.1003511E-13 GRAD(Rho)x 0.2545388E-14 GRAD(Rho)y 0.9478529E-14 GRAD(Rho)z 0.2093310E-14 Laplacian 0.7065075E+00 (-1/4)Del**2(Rho)) -0.1766269E+00 Diamond 0.1581432E+01 Metallicity 0.4831606E+01 Ellipticity 0.3046984E-01 Gb(Abramov) 0.2599832E+00 Vb(Abramov) -0.3433394E+00 Hb(Abramov) -0.8335628E-01 Ex_ueg -0.6673103E-01 Ec_ueg -0.9397560E-02 Delta_ex -0.7746900E-01 Delta_ec 0.1716681E-01 Delta_et -0.2304594E+00 Pxc 0.7100889E+01 Qxc -0.4512721E+01 3,-1 107 3 -1 3.387190 1.233065 1.450581 Rho 0.2018749E+00 |GRAD(Rho)| 0.1288126E-14 GRAD(Rho)x -0.9873423E-15 GRAD(Rho)y -0.1554881E-15 GRAD(Rho)z -0.8125553E-15 Laplacian 0.7499154E+00 (-1/4)Del**2(Rho)) -0.1874788E+00 Diamond 0.2189325E+01 Metallicity 0.6383686E+01 Ellipticity 0.5580626E-01 Gb(Abramov) 0.3244536E+00 Vb(Abramov) -0.4614283E+00 Hb(Abramov) -0.1369747E+00 Ex_ueg -0.8746377E-01 Ec_ueg -0.1184358E-01 Delta_ex -0.8687844E-01 Delta_ec 0.1782738E-01 Delta_et -0.2460475E+00 Pxc 0.7384908E+01 Qxc -0.4873314E+01 3,-1 108 3 -1 4.456910 1.103382 0.393578 Rho 0.2482785E+00 |GRAD(Rho)| 0.2474593E-13 GRAD(Rho)x 0.9145571E-14 GRAD(Rho)y -0.2037788E-13 GRAD(Rho)z 0.1065184E-13 Laplacian 0.9143101E+00 (-1/4)Del**2(Rho)) -0.2285775E+00 Diamond 0.3343175E+01 Metallicity 0.7391821E+01 Ellipticity 0.5116314E-02 Gb(Abramov) 0.4339857E+00 Vb(Abramov) -0.6393939E+00 Hb(Abramov) -0.2054082E+00 Ex_ueg -0.1152490E+00 Ec_ueg -0.1501326E-01 Delta_ex -0.1113236E+00 Delta_ec 0.1976505E-01 Delta_et -0.2729975E+00 Pxc 0.7676482E+01 Qxc -0.5632346E+01 3,-1 109 3 -1 -2.727438 -1.638394 -0.192947 Rho 0.8988981E-01 |GRAD(Rho)| 0.1283829E-15 GRAD(Rho)x -0.1182594E-15 GRAD(Rho)y 0.4810470E-16 GRAD(Rho)z -0.1352203E-16 Laplacian 0.4085624E+00 (-1/4)Del**2(Rho)) -0.1021406E+00 Diamond 0.4732634E+00 Metallicity 0.3042325E+01 Ellipticity 0.2660371E-01 Gb(Abramov) 0.1198845E+00 Vb(Abramov) -0.1376285E+00 Hb(Abramov) -0.1774394E-01 Ex_ueg -0.2973941E-01 Ec_ueg -0.4716797E-02 Delta_ex -0.3936875E-01 Delta_ec 0.1259196E-01 Delta_et -0.1539840E+00 Pxc 0.6305001E+01 Qxc -0.3126500E+01 3,-1 110 3 -1 -0.053844 0.006245 -0.989916 Rho 0.2116485E+00 |GRAD(Rho)| 0.7496830E-15 GRAD(Rho)x -0.2016616E-16 GRAD(Rho)y 0.4092863E-17 GRAD(Rho)z -0.7494005E-15 Laplacian 0.6174989E+00 (-1/4)Del**2(Rho)) -0.1543747E+00 Diamond 0.1800497E+01 Metallicity 0.8388203E+01 Ellipticity 0.2137781E-02 Gb(Abramov) 0.3187376E+00 Vb(Abramov) -0.4831004E+00 Hb(Abramov) -0.1643628E+00 Ex_ueg -0.9315481E-01 Ec_ueg -0.1250131E-01 Delta_ex -0.7172975E-01 Delta_ec 0.1328013E-01 Delta_et -0.1795498E+00 Pxc 0.7451601E+01 Qxc -0.5401282E+01 3,-1 111 3 -1 0.980491 -2.353111 3.819124 Rho 0.2469891E+00 |GRAD(Rho)| 0.5048775E-12 GRAD(Rho)x -0.7895580E-13 GRAD(Rho)y 0.1988966E-12 GRAD(Rho)z -0.4572826E-12 Laplacian 0.8924031E+00 (-1/4)Del**2(Rho)) -0.2231008E+00 Diamond 0.3261357E+01 Metallicity 0.7507841E+01 Ellipticity 0.8801031E-02 Gb(Abramov) 0.4279013E+00 Vb(Abramov) -0.6327019E+00 Hb(Abramov) -0.2048006E+00 Ex_ueg -0.1144517E+00 Ec_ueg -0.1492359E-01 Delta_ex -0.1086035E+00 Delta_ec 0.1949278E-01 Delta_et -0.2700002E+00 Pxc 0.7669179E+01 Qxc -0.5571474E+01 3,-1 112 3 -1 1.305782 2.525295 2.401366 Rho 0.1924408E+00 |GRAD(Rho)| 0.4283116E-13 GRAD(Rho)x -0.4043307E-13 GRAD(Rho)y -0.8760408E-14 GRAD(Rho)z 0.1108740E-13 Laplacian 0.7247517E+00 (-1/4)Del**2(Rho)) -0.1811879E+00 Diamond 0.1978746E+01 Metallicity 0.6098914E+01 Ellipticity 0.4886849E-01 Gb(Abramov) 0.3049669E+00 Vb(Abramov) -0.4287458E+00 Hb(Abramov) -0.1237789E+00 Ex_ueg -0.8205680E-01 Ec_ueg -0.1121375E-01 Delta_ex -0.8281372E-01 Delta_ec 0.1721252E-01 Delta_et -0.2357592E+00 Pxc 0.7317515E+01 Qxc -0.4811249E+01 3,-1 113 3 -1 0.937829 3.107325 -1.197179 Rho 0.2408124E+00 |GRAD(Rho)| 0.5638738E-15 GRAD(Rho)x -0.5368427E-15 GRAD(Rho)y 0.1438465E-15 GRAD(Rho)z -0.9519295E-16 Laplacian 0.9239559E+00 (-1/4)Del**2(Rho)) -0.2309890E+00 Diamond 0.3238847E+01 Metallicity 0.6951736E+01 Ellipticity 0.1862831E-01 Gb(Abramov) 0.4216217E+00 Vb(Abramov) -0.6122545E+00 Hb(Abramov) -0.1906328E+00 Ex_ueg -0.1106514E+00 Ec_ueg -0.1449529E-01 Delta_ex -0.1115074E+00 Delta_ec 0.1999088E-01 Delta_et -0.2751676E+00 Pxc 0.7633609E+01 Qxc -0.5577915E+01 3,-1 114 3 -1 1.524744 -3.210641 -0.279063 Rho 0.1157803E+00 |GRAD(Rho)| 0.1713878E-15 GRAD(Rho)x -0.7270253E-16 GRAD(Rho)y -0.1547495E-15 GRAD(Rho)z -0.1186111E-16 Laplacian 0.4462375E+00 (-1/4)Del**2(Rho)) -0.1115594E+00 Diamond 0.6751138E+00 Metallicity 0.4247220E+01 Ellipticity 0.2473326E-01 Gb(Abramov) 0.1533425E+00 Vb(Abramov) -0.1951256E+00 Hb(Abramov) -0.4178309E-01 Ex_ueg -0.4167714E-01 Ec_ueg -0.6290505E-02 Delta_ex -0.4519385E-01 Delta_ec 0.1236442E-01 Delta_et -0.1584128E+00 Pxc 0.6625405E+01 Qxc -0.3655155E+01 3,-1 115 3 -1 1.560057 2.039166 3.821910 Rho 0.2461873E+00 |GRAD(Rho)| 0.3686955E-15 GRAD(Rho)x 0.2397442E-15 GRAD(Rho)y 0.7546047E-16 GRAD(Rho)z 0.2697495E-15 Laplacian 0.8874607E+00 (-1/4)Del**2(Rho)) -0.2218652E+00 Diamond 0.3231842E+01 Metallicity 0.7508849E+01 Ellipticity 0.7628723E-02 Gb(Abramov) 0.4255688E+00 Vb(Abramov) -0.6292724E+00 Hb(Abramov) -0.2037036E+00 Ex_ueg -0.1139565E+00 Ec_ueg -0.1486787E-01 Delta_ex -0.1079163E+00 Delta_ec 0.1941500E-01 Delta_et -0.2689519E+00 Pxc 0.7664617E+01 Qxc -0.5558398E+01 3,-1 116 3 -1 2.224259 -2.607556 0.890898 Rho 0.7128943E-01 |GRAD(Rho)| 0.4856303E-16 GRAD(Rho)x -0.9167438E-17 GRAD(Rho)y 0.3232426E-16 GRAD(Rho)z 0.3506378E-16 Laplacian 0.2807201E+00 (-1/4)Del**2(Rho)) -0.7018003E-01 Diamond 0.2272994E+00 Metallicity 0.3008718E+01 Ellipticity 0.7309769E-02 Gb(Abramov) 0.8197867E-01 Vb(Abramov) -0.9377732E-01 Hb(Abramov) -0.1179864E-01 Ex_ueg -0.2183158E-01 Ec_ueg -0.3621715E-02 Delta_ex -0.2520863E-01 Delta_ec 0.8188235E-02 Delta_et -0.9435641E-01 Pxc 0.6027968E+01 Qxc -0.3078641E+01 3,-1 117 3 -1 2.236324 -2.324275 -1.184629 Rho 0.2407548E+00 |GRAD(Rho)| 0.9046588E-14 GRAD(Rho)x 0.9208265E-15 GRAD(Rho)y -0.2178081E-14 GRAD(Rho)z 0.8732056E-14 Laplacian 0.9238077E+00 (-1/4)Del**2(Rho)) -0.2309519E+00 Diamond 0.3237698E+01 Metallicity 0.6950081E+01 Ellipticity 0.1817708E-01 Gb(Abramov) 0.4214904E+00 Vb(Abramov) -0.6120289E+00 Hb(Abramov) -0.1905385E+00 Ex_ueg -0.1106161E+00 Ec_ueg -0.1449131E-01 Delta_ex -0.1114841E+00 Delta_ec 0.1999197E-01 Delta_et -0.2751940E+00 Pxc 0.7633273E+01 Qxc -0.5576446E+01 3,-1 118 3 -1 3.073161 -3.090240 -0.232599 Rho 0.2407709E+00 |GRAD(Rho)| 0.7656782E-14 GRAD(Rho)x -0.5998457E-14 GRAD(Rho)y 0.4745065E-14 GRAD(Rho)z -0.3594130E-15 Laplacian 0.8958685E+00 (-1/4)Del**2(Rho)) -0.2239671E+00 Diamond 0.3162137E+01 Metallicity 0.7167631E+01 Ellipticity 0.2826354E-01 Gb(Abramov) 0.4168637E+00 Vb(Abramov) -0.6097602E+00 Hb(Abramov) -0.1928966E+00 Ex_ueg -0.1106260E+00 Ec_ueg -0.1449242E-01 Delta_ex -0.1082315E+00 Delta_ec 0.1959614E-01 Delta_et -0.2706918E+00 Pxc 0.7633367E+01 Qxc -0.5523103E+01 3,-1 119 3 -1 2.034951 2.919026 -0.275168 Rho 0.1115936E+00 |GRAD(Rho)| 0.3903373E-15 GRAD(Rho)x 0.3671380E-15 GRAD(Rho)y -0.1324014E-15 GRAD(Rho)z -0.6539584E-17 Laplacian 0.4291146E+00 (-1/4)Del**2(Rho)) -0.1072787E+00 Diamond 0.6213459E+00 Metallicity 0.4153734E+01 Ellipticity 0.2351291E-01 Gb(Abramov) 0.1457870E+00 Vb(Abramov) -0.1842952E+00 Hb(Abramov) -0.3850829E-01 Ex_ueg -0.3967993E-01 Ec_ueg -0.6032551E-02 Delta_ex -0.4308885E-01 Delta_ec 0.1199732E-01 Delta_et -0.1526682E+00 Pxc 0.6577636E+01 Qxc -0.3591538E+01 3,-1 120 3 -1 3.206797 1.895772 0.074658 Rho 0.1743352E+00 |GRAD(Rho)| 0.3619880E-15 GRAD(Rho)x -0.7483705E-16 GRAD(Rho)y -0.3043627E-15 GRAD(Rho)z 0.1811024E-15 Laplacian 0.6701489E+00 (-1/4)Del**2(Rho)) -0.1675372E+00 Diamond 0.1633322E+01 Metallicity 0.5594361E+01 Ellipticity 0.6322366E-01 Gb(Abramov) 0.2679021E+00 Vb(Abramov) -0.3682670E+00 Hb(Abramov) -0.1003649E+00 Ex_ueg -0.7192811E-01 Ec_ueg -0.1001912E-01 Delta_ex -0.7475763E-01 Delta_ec 0.1646050E-01 Delta_et -0.2235698E+00 Pxc 0.7179087E+01 Qxc -0.4541638E+01 3,-1 121 3 -1 -4.277405 -1.118207 -0.287595 Rho 0.2139294E+00 |GRAD(Rho)| 0.7926585E-15 GRAD(Rho)x 0.7105861E-15 GRAD(Rho)y 0.3446679E-15 GRAD(Rho)z -0.6766777E-16 Laplacian 0.7885907E+00 (-1/4)Del**2(Rho)) -0.1971477E+00 Diamond 0.2435607E+01 Metallicity 0.6686707E+01 Ellipticity 0.3030182E-01 Gb(Abramov) 0.3511432E+00 Vb(Abramov) -0.5051388E+00 Hb(Abramov) -0.1539956E+00 Ex_ueg -0.9449577E-01 Ec_ueg -0.1265558E-01 Delta_ex -0.9252016E-01 Delta_ec 0.1808578E-01 Delta_et -0.2494055E+00 Pxc 0.7466730E+01 Qxc -0.5115630E+01 3,-1 122 3 -1 -3.261671 -0.818752 -1.356694 Rho 0.2173134E+00 |GRAD(Rho)| 0.2586257E-13 GRAD(Rho)x -0.4001113E-14 GRAD(Rho)y 0.1916971E-14 GRAD(Rho)z 0.2547918E-13 Laplacian 0.8143766E+00 (-1/4)Del**2(Rho)) -0.2035942E+00 Diamond 0.2554182E+01 Metallicity 0.6646588E+01 Ellipticity 0.2180852E-01 Gb(Abramov) 0.3612639E+00 Vb(Abramov) -0.5189335E+00 Hb(Abramov) -0.1576697E+00 Ex_ueg -0.9649403E-01 Ec_ueg -0.1288497E-01 Delta_ex -0.9587813E-01 Delta_ec 0.1849714E-01 Delta_et -0.2549534E+00 Pxc 0.7488882E+01 Qxc -0.5183402E+01 3,-1 123 3 -1 -0.620272 -3.535507 1.443603 Rho 0.1938246E+00 |GRAD(Rho)| 0.8685878E-12 GRAD(Rho)x -0.1972873E-12 GRAD(Rho)y -0.9349827E-13 GRAD(Rho)z -0.8407024E-12 Laplacian 0.7297329E+00 (-1/4)Del**2(Rho)) -0.1824332E+00 Diamond 0.2025912E+01 Metallicity 0.6130048E+01 Ellipticity 0.5465123E-01 Gb(Abramov) 0.3080096E+00 Vb(Abramov) -0.4335859E+00 Hb(Abramov) -0.1255763E+00 Ex_ueg -0.8284445E-01 Ec_ueg -0.1130582E-01 Delta_ex -0.8365045E-01 Delta_ec 0.1750383E-01 Delta_et -0.2405866E+00 Pxc 0.7327593E+01 Qxc -0.4778979E+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 76 60 123 73 65 118 97 113 77 100 119 99 67 56 64 55 50 53 90 105 117 116 114 115 96 95 83 103 112 52 58 62 47 51 48 122 109 45 49 121 87 111 93 70 98 75 102 106 108 107 120 92 43 78 91 110 80 71 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 2.464224 1.834229 1.822698 1.872901 1.733243 1.742652 2.286167 1.741763 1.980458 1.742477 2.039717 2.227635 2.473649 1.737800 1.866438 2.070610 1.787359 2.092009 2.278182 1.995180 1.741891 2.228564 2.024626 1.734348 2.514643 2.011819 1.833318 2.132007 1.829984 1.733132 2.437504 1.880327 1.830979 1.823157 2.381890 1.782122 2.094660 2.130944 2.474579 1.789210 2.485265 1.733063 1.860193 1.997673 1.830976 2.098236 2.423754 1.869581 1.730263 1.807961 1.864466 1.758895 3.214901 3.106194 3.124132 1.638033 1.766258 1.750467 2.465628 1.834298 1.823084 1.873398 1.733254 1.742673 2.287234 1.741780 1.980657 1.742496 2.040531 2.228173 2.475247 1.737824 1.866830 2.070848 1.787589 2.092816 2.279346 1.995419 1.741901 2.229066 2.025445 1.734358 2.515787 2.012111 1.833694 2.132983 1.830433 1.733141 2.439202 1.880462 1.831293 1.823542 2.383678 1.782146 2.094779 2.131625 2.475037 1.789232 2.486586 1.733073 1.860624 1.998001 1.831444 2.099109 2.425449 1.869742 1.730273 1.808259 1.864978 1.758933 3.291170 3.156565 3.181179 1.638039 1.766290 1.750539 29 23 24 25 23 22 30 23 25 23 25 27 29 25 24 27 24 28 31 24 22 27 25 22 33 30 24 27 23 22 28 25 24 28 30 23 25 28 30 24 30 22 24 26 23 27 27 24 22 23 25 25 35 35 35 21 26 25 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 W O W W W W W O O Ta W 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 2.5140 -0.7765 2.3967 2.4486 2.3952 2.4678 2.5112 -0.7714 -0.7685 2.0823 2.4812 2.5238 -1.1074 -0.8289 -1.1036 -1.0991 -0.8891 -1.0012 -0.7664 -0.9637 -0.7800 -0.9711 -0.7426 -0.9941 -1.0101 -0.7766 -0.9538 -0.7436 -0.9371 -0.7572 -0.9177 -0.9651 -0.9390 -0.9690 -0.8746 2.1387 -0.9165 -0.9421 -0.9801 -0.9404 -0.7726 2.0746 1.9658 2.1279 2.1069 2.1288 2.0991 2.0800 1.9690 1.9709 2.1446 2.0977 2.0750 1.9279 1.9679 1.9271 1.9301 1.9454 1.9277 1.9693 1.9345 1.9671 1.9329 1.9655 1.9322 1.9268 1.9657 1.9377 1.9657 1.9500 1.9723 1.9556 1.9476 1.9523 1.9464 1.9596 0.8906 1.9457 1.9522 1.9454 1.9500 1.9707 6.0907 4.7755 6.0988 6.0855 6.0996 6.0861 6.0914 4.7659 4.7605 6.0860 6.0834 6.0854 5.1448 4.8252 5.1426 5.1357 4.9151 5.0446 4.7603 4.9977 4.7770 5.0071 4.7409 5.0337 5.0547 4.7757 4.9844 4.7416 4.9561 4.7472 4.9240 4.9840 4.9495 4.9878 4.8824 1.4059 4.9433 4.9526 5.0002 4.9592 4.7647 3.2933 0.0352 3.3488 3.3305 3.3485 3.3185 3.2900 0.0365 0.0371 2.6570 3.3088 3.2883 0.0346 0.0358 0.0339 0.0333 0.0286 0.0289 0.0367 0.0315 0.0359 0.0311 0.0362 0.0282 0.0286 0.0352 0.0317 0.0362 0.0311 0.0377 0.0381 0.0336 0.0371 0.0349 0.0326 10.5648 0.0274 0.0374 0.0345 0.0312 0.0371 14.0274 0.0000 14.0278 14.0286 14.0278 14.0285 14.0275 0.0000 0.0000 14.0301 14.0288 14.0275 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 W O W W W W W O O Ta W 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 2.455850 -0.816367 2.477624 2.487369 2.479125 2.487780 2.459704 -0.802472 -0.798319 2.291139 2.499626 2.466442 -1.103824 -0.974436 -1.104730 -1.105010 -0.969173 -0.969655 -0.796925 -0.951669 -0.813732 -0.958020 -0.803232 -0.981708 -0.977934 -0.816641 -0.946598 -0.804304 -0.937166 -0.784545 -0.889692 -0.941860 -0.906172 -0.926823 -0.909803 2.263362 -0.994790 -0.905199 -0.934754 -0.940562 -0.801907 1.935917 -0.704705 1.942016 1.938365 1.944245 1.935599 1.938353 -0.686473 -0.676685 1.844930 1.942394 1.943069 -0.786657 -0.824975 -0.787651 -0.793233 -0.895868 -0.720274 -0.682436 -0.717014 -0.701313 -0.718324 -0.700361 -0.746311 -0.723019 -0.704927 -0.720489 -0.700444 -0.782656 -0.660427 -0.734936 -0.773283 -0.745346 -0.751021 -0.767725 1.715170 -0.912376 -0.740903 -0.756818 -0.784170 -0.679235 2.033241 -0.684037 2.029975 2.017656 2.028382 2.019615 2.034237 -0.655026 -0.655858 1.926412 2.024886 2.045372 -0.829560 -0.778521 -0.823982 -0.834185 -0.907887 -0.828900 -0.650433 -0.804937 -0.671858 -0.807389 -0.709570 -0.844698 -0.833992 -0.685296 -0.807472 -0.710671 -0.825109 -0.643934 -0.749326 -0.816767 -0.762675 -0.799647 -0.790700 1.714141 -0.906005 -0.761140 -0.802627 -0.829989 -0.661726 9.90605311 2.51690872 -11.84449437 15.64470405 -37.77724800 -12.54324858 -9.01986630 1.34752514 -3.39922308 36.42972286 -303.7769 324.4345 -47.6529 -310.2693 -20.4468 -357.7115 Jun19-2024 11:43:05 Nodes: 1 Procs: 1 Jun19-2024 11:43:07 Nodes: 1 Procs: 1 0 Jun19-2024 11:43:09 Nodes: 1 Procs: 1 Jun19-2024 11:43:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:43:14 Nodes: 1 Procs: 1 Jun19-2024 11:43:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:43:18 Nodes: 1 Procs: 1 Jun19-2024 11:43:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:43:24 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -12.49250088 -12.89041451 -12.77786010 -13.05681693 -13.08999341 -13.11002047 -13.11873273 -13.13144795 -13.13509831 -13.13983182 -13.14124120 -13.14227653 -13.14279189 -13.14344342 -13.14373586 -13.14431836 -13.14446132 -13.14479695 -13.14495138 -13.14508359 -13.14517973 -13.14527156 -13.14535729 -13.14544194 -13.14554109 -13.14559708 -13.14562605 -13.14563670 -13.14564239 -13.14565429 GEOMETRY CONVERGED