ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 15:18:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.38 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 15:18:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.80 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 0 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 15:18:46 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.04 0.48 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 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 0 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jan31-2021 15:18:46 Nodes: 1 Procs: 1 Jan31-2021 15:18:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 15:18:48 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1377.0469999999993 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1.071742 9.303184 3.046680 2.364256 7.543291 -0.416406 4.918587 10.346997 1.085132 2.550039 9.495544 2.811713 1.304302 11.342168 2.016696 -0.233392 8.903836 0.665248 7.910948 8.560535 4.487147 5.934773 8.571623 5.768141 3.530142 8.050701 3.469110 8.609887 9.147040 4.241433 4.836760 12.389925 1.725289 3.786285 12.030451 3.427215 2.353819 14.069130 6.300401 4.669707 10.281279 2.802870 7.310313 6.648944 4.671740 6.845085 6.074323 3.872807 4.021444 7.729506 5.883101 2.440077 9.935948 5.500187 8.350428 9.075822 2.297546 7.241362 8.514355 4.308388 5.661330 10.720574 1.241896 4.319599 10.262526 2.680825 1.332228 9.374379 6.938031 5.363663 8.189037 3.510784 2.837834 12.374679 1.234996 4.819313 7.455970 6.939014 4.864600 10.999406 1 3 -3 5.136355 7.317682 10.907027 Rho 0.3191099E+03 3,-3 2 3 -3 3.940665 4.845296 6.060305 Rho 0.3191075E+03 3,-3 3 3 -3 8.595824 4.763161 8.105398 Rho 0.3193303E+03 3,-3 4 3 -3 6.454813 5.895940 6.420431 Rho 0.3190310E+03 3,-3 5 3 -3 5.369017 8.378205 7.107996 Rho 0.3190153E+03 3,-3 6 3 -3 4.754450 7.329366 4.379877 Rho 0.3193202E+03 3,-3 7 3 -3 7.515757 1.771383 9.887430 Rho 0.3193309E+03 3,-3 8 3 -3 3.695703 3.746220 9.880545 Rho 0.3188659E+03 3,-3 9 3 -3 1.878543 5.013446 8.170072 Rho 0.3185462E+03 3,-3 10 3 -3 5.380045 2.370439 11.802137 Rho 0.3190140E+03 3,-3 11 3 -3 7.096510 7.133091 8.954731 Rho 0.3190126E+03 3,-3 12 3 -3 6.162503 9.916659 9.546675 Rho 0.3193196E+03 3,-3 13 3 -3 2.412262 6.152079 10.399369 Rho 0.3188998E+03 3,-3 14 3 -3 4.712065 1.071742 9.303184 Rho 0.3190311E+03 3,-3 15 3 -3 3.046680 2.364256 7.543291 Rho 0.3191100E+03 3,-3 16 3 -3 -0.416406 4.918587 10.346997 Rho 0.3193302E+03 3,-3 17 3 -3 1.085132 2.550039 9.495544 Rho 0.3190122E+03 3,-3 18 3 -3 2.811713 1.304302 11.342168 Rho 0.3190155E+03 3,-3 19 3 -3 2.016696 -0.233392 8.903836 Rho 0.3193194E+03 3,-3 20 3 -3 0.665248 7.910948 8.560535 Rho 0.3193311E+03 3,-3 21 3 -3 4.487147 5.934773 8.571623 Rho 0.3188659E+03 3,-3 22 3 -3 5.768141 3.530142 8.050701 Rho 0.3189003E+03 3,-3 23 3 -3 3.469110 8.609887 9.147040 Rho 0.3190309E+03 3,-3 24 3 -3 4.241433 4.836760 12.389925 Rho 0.3191070E+03 3,-3 25 3 -3 1.725289 3.786285 12.030451 Rho 0.3190316E+03 3,-3 26 3 -3 3.427215 2.353819 14.069130 Rho 0.3193202E+03 3,-3 27 3 -3 6.300401 4.669707 10.281279 Rho 0.3185466E+03 3,-3 28 3 -3 2.802870 7.310313 6.648944 Rho 0.3190136E+03 3,-3 29 3 -3 4.671740 6.845085 6.074323 Rho 0.1107179E+06 3,-3 30 3 -3 3.872807 4.021444 7.729506 Rho 0.1107179E+06 3,-3 31 3 -3 5.883101 2.440077 9.935948 Rho 0.1107178E+06 3,-3 32 3 -3 5.500187 8.350428 9.075822 Rho 0.1107179E+06 3,-3 33 3 -3 2.297546 7.241362 8.514355 Rho 0.1107178E+06 3,-3 34 3 -3 4.308388 5.661330 10.720574 Rho 0.1107179E+06 3,-3 35 3 -3 1.241896 4.319599 10.262526 Rho 0.1107178E+06 3,-3 36 3 -3 2.680825 1.332228 9.374379 Rho 0.1107179E+06 3,-3 37 3 -3 6.938031 5.363663 8.189037 Rho 0.1107178E+06 3,-3 38 3 -3 3.510784 2.837834 12.374679 Rho 0.1107179E+06 3,-3 39 3 -3 1.234996 4.819313 7.455970 Rho 0.4625703E+00 3,-3 40 3 -3 6.939014 4.864600 10.999406 Rho 0.4627067E+00 3,-3 41 3 +1 2.516702 2.956462 9.690848 Rho 0.1838695E-01 |GRAD(Rho)| 0.2559469E-16 GRAD(Rho)x 0.1158362E-16 GRAD(Rho)y 0.2160252E-16 GRAD(Rho)z -0.7364689E-17 Laplacian 0.5898097E-01 (-1/4)Del**2(Rho)) -0.1474524E-01 Diamond 0.4139218E-02 Metallicity 0.1496526E+01 Ellipticity -0.2506132E+01 Gb(Abramov) 0.1350793E-01 Vb(Abramov) -0.1227063E-01 Hb(Abramov) 0.1237309E-02 Ex_ueg -0.3584248E-02 Ec_ueg -0.7618988E-03 Delta_ex -0.3232119E-02 Delta_ec 0.7329023E-03 Delta_et -0.6102820E-02 Pxc 0.4704362E+01 Qxc -0.4410027E+01 3,+1 42 3 +1 2.090838 2.673294 10.836956 Rho 0.1116546E-01 |GRAD(Rho)| 0.3241027E-16 GRAD(Rho)x 0.4006272E-17 GRAD(Rho)y 0.1740675E-16 GRAD(Rho)z 0.2704404E-16 Laplacian 0.4024660E-01 (-1/4)Del**2(Rho)) -0.1006165E-01 Diamond 0.1018940E-02 Metallicity 0.9550185E+00 Ellipticity -0.1213636E+01 Gb(Abramov) 0.8309277E-02 Vb(Abramov) -0.6556904E-02 Hb(Abramov) 0.1752373E-02 Ex_ueg -0.1843122E-02 Ec_ueg -0.4211822E-03 Delta_ex -0.1800520E-02 Delta_ec 0.2713287E-03 Delta_et -0.2198884E-02 Pxc 0.4376068E+01 Qxc -0.6635935E+01 3,+1 43 3 -1 2.580642 3.337190 12.178876 Rho 0.1027609E+00 |GRAD(Rho)| 0.1014143E-15 GRAD(Rho)x -0.3813681E-16 GRAD(Rho)y 0.5996993E-16 GRAD(Rho)z -0.7234678E-16 Laplacian 0.4115922E+00 (-1/4)Del**2(Rho)) -0.1028980E+00 Diamond 0.5330451E+00 Metallicity 0.3774498E+01 Ellipticity 0.4487261E-01 Gb(Abramov) 0.1333301E+00 Vb(Abramov) -0.1637622E+00 Hb(Abramov) -0.3043206E-01 Ex_ueg -0.3554858E-01 Ec_ueg -0.5492598E-02 Delta_ex -0.4043312E-01 Delta_ec 0.1152733E-01 Delta_et -0.1441151E+00 Pxc 0.6472087E+01 Qxc -0.3507586E+01 3,-1 44 3 +1 2.717765 4.734746 10.182521 Rho 0.2214336E-01 |GRAD(Rho)| 0.1505909E-15 GRAD(Rho)x -0.1343093E-15 GRAD(Rho)y -0.6018607E-16 GRAD(Rho)z 0.3187932E-16 Laplacian 0.7237684E-01 (-1/4)Del**2(Rho)) -0.1809421E-01 Diamond 0.4986975E-02 Metallicity 0.1662466E+01 Ellipticity -0.1675537E+01 Gb(Abramov) 0.1707631E-01 Vb(Abramov) -0.1605840E-01 Hb(Abramov) 0.1017903E-02 Ex_ueg -0.4592435E-02 Ec_ueg -0.9459909E-03 Delta_ex -0.3972420E-02 Delta_ec 0.5389245E-03 Delta_et -0.4831960E-02 Pxc 0.4854629E+01 Qxc -0.7371015E+01 3,+1 45 3 +1 2.875015 3.634348 11.061388 Rho 0.1820941E-01 |GRAD(Rho)| 0.8893538E-15 GRAD(Rho)x -0.5759136E-15 GRAD(Rho)y -0.4099333E-15 GRAD(Rho)z -0.5396558E-15 Laplacian 0.5744910E-01 (-1/4)Del**2(Rho)) -0.1436227E-01 Diamond 0.3782958E-02 Metallicity 0.1511783E+01 Ellipticity -0.2302048E+01 Gb(Abramov) 0.1319362E-01 Vb(Abramov) -0.1202497E-01 Hb(Abramov) 0.1168650E-02 Ex_ueg -0.3538176E-02 Ec_ueg -0.7533054E-03 Delta_ex -0.3107501E-02 Delta_ec 0.6561441E-03 Delta_et -0.5484777E-02 Pxc 0.4696868E+01 Qxc -0.4736004E+01 3,+1 46 3 -1 1.509990 4.036598 11.190314 Rho 0.1463575E+00 |GRAD(Rho)| 0.1215633E-13 GRAD(Rho)x -0.1094997E-13 GRAD(Rho)y 0.4543132E-14 GRAD(Rho)z -0.2689689E-14 Laplacian 0.5727812E+00 (-1/4)Del**2(Rho)) -0.1431953E+00 Diamond 0.1125121E+01 Metallicity 0.4890081E+01 Ellipticity 0.2871910E-01 Gb(Abramov) 0.2121696E+00 Vb(Abramov) -0.2811440E+00 Hb(Abramov) -0.6897435E-01 Ex_ueg -0.5696460E-01 Ec_ueg -0.8210751E-02 Delta_ex -0.6112230E-01 Delta_ec 0.1458752E-01 Delta_et -0.1934402E+00 Pxc 0.6937806E+01 Qxc -0.4190041E+01 3,-1 47 3 +3 3.037716 5.183721 9.162836 Rho 0.1122165E-01 |GRAD(Rho)| 0.9429747E-14 GRAD(Rho)x 0.8077747E-15 GRAD(Rho)y 0.5744307E-14 GRAD(Rho)z 0.7434418E-14 Laplacian 0.4564555E-01 (-1/4)Del**2(Rho)) -0.1141139E-01 Diamond 0.7799294E-03 Metallicity 0.8491330E+00 Ellipticity -0.4272975E+00 Gb(Abramov) 0.9222556E-02 Vb(Abramov) -0.7033724E-02 Hb(Abramov) 0.2188832E-02 Ex_ueg -0.1855498E-02 Ec_ueg -0.4237578E-03 Delta_ex -0.1923682E-02 Delta_ec 0.9120616E-04 Delta_et -0.1071181E-02 Pxc 0.4378676E+01 Qxc -0.2109158E+02 3,+3 48 3 +1 3.962605 7.854527 7.737733 Rho 0.1118268E-01 |GRAD(Rho)| 0.1860845E-11 GRAD(Rho)x 0.1356973E-11 GRAD(Rho)y 0.4645436E-12 GRAD(Rho)z 0.1185566E-11 Laplacian 0.4021654E-01 (-1/4)Del**2(Rho)) -0.1005413E-01 Diamond 0.1019245E-02 Metallicity 0.9581894E+00 Ellipticity -0.1215245E+01 Gb(Abramov) 0.8308383E-02 Vb(Abramov) -0.6562633E-02 Hb(Abramov) 0.1745751E-02 Ex_ueg -0.1846911E-02 Ec_ueg -0.4219711E-03 Delta_ex -0.1799606E-02 Delta_ec 0.2704973E-03 Delta_et -0.2193721E-02 Pxc 0.4376866E+01 Qxc -0.6652955E+01 3,+1 49 3 +1 4.931399 6.977557 9.439492 Rho 0.2024584E-01 |GRAD(Rho)| 0.2371666E-16 GRAD(Rho)x 0.1268751E-16 GRAD(Rho)y 0.1471382E-17 GRAD(Rho)z -0.1998354E-16 Laplacian 0.6871242E-01 (-1/4)Del**2(Rho)) -0.1717811E-01 Diamond 0.4204685E-02 Metallicity 0.1508241E+01 Ellipticity -0.1586230E+01 Gb(Abramov) 0.1577019E-01 Vb(Abramov) -0.1436228E-01 Hb(Abramov) 0.1407914E-02 Ex_ueg -0.4075361E-02 Ec_ueg -0.8524653E-03 Delta_ex -0.3678597E-02 Delta_ec 0.5188639E-03 Delta_et -0.4582479E-02 Pxc 0.4780677E+01 Qxc -0.7089714E+01 3,+1 50 3 +1 2.130256 5.833644 9.134211 Rho 0.2664522E-01 |GRAD(Rho)| 0.4788426E-15 GRAD(Rho)x 0.3961541E-16 GRAD(Rho)y 0.4540359E-15 GRAD(Rho)z -0.1468749E-15 Laplacian 0.1038024E+00 (-1/4)Del**2(Rho)) -0.2595059E-01 Diamond 0.1397893E-01 Metallicity 0.1577992E+01 Ellipticity -0.3118629E+01 Gb(Abramov) 0.2412536E-01 Vb(Abramov) -0.2230014E-01 Hb(Abramov) 0.1825224E-02 Ex_ueg -0.5877747E-02 Ec_ueg -0.1171900E-02 Delta_ex -0.6482962E-02 Delta_ec 0.1611378E-02 Delta_et -0.1447405E-01 Pxc 0.5015570E+01 Qxc -0.4023240E+01 3,+1 51 3 -1 7.819397 5.044733 8.144575 Rho 0.2129995E+00 |GRAD(Rho)| 0.7686092E-14 GRAD(Rho)x 0.5780532E-14 GRAD(Rho)y 0.9714451E-16 GRAD(Rho)z -0.5064783E-14 Laplacian 0.7631719E+00 (-1/4)Del**2(Rho)) -0.1907930E+00 Diamond 0.2329492E+01 Metallicity 0.6859435E+01 Ellipticity 0.4691140E-02 Gb(Abramov) 0.3453173E+00 Vb(Abramov) -0.4998417E+00 Hb(Abramov) -0.1545244E+00 Ex_ueg -0.9394849E-01 Ec_ueg -0.1259265E-01 Delta_ex -0.8934214E-01 Delta_ec 0.1735385E-01 Delta_et -0.2386015E+00 Pxc 0.7460581E+01 Qxc -0.5148262E+01 3,-1 52 3 -1 2.066495 6.100337 8.320551 Rho 0.5726578E-01 |GRAD(Rho)| 0.4261329E-13 GRAD(Rho)x -0.1486049E-13 GRAD(Rho)y -0.2894353E-13 GRAD(Rho)z 0.2751964E-13 Laplacian 0.2360818E+00 (-1/4)Del**2(Rho)) -0.5902045E-01 Diamond 0.1535031E+00 Metallicity 0.2483377E+01 Ellipticity 0.5688154E-01 Gb(Abramov) 0.6377530E-01 Vb(Abramov) -0.6853015E-01 Hb(Abramov) -0.4754851E-02 Ex_ueg -0.1630216E-01 Ec_ueg -0.2820268E-02 Delta_ex -0.2045596E-01 Delta_ec 0.7642570E-02 Delta_et -0.8371485E-01 Pxc 0.5780359E+01 Qxc -0.2676581E+01 3,-1 53 3 -1 2.364398 6.670313 9.488246 Rho 0.7565787E-01 |GRAD(Rho)| 0.4956820E-15 GRAD(Rho)x 0.1446648E-16 GRAD(Rho)y -0.3576309E-15 GRAD(Rho)z 0.3429162E-15 Laplacian 0.3026857E+00 (-1/4)Del**2(Rho)) -0.7567142E-01 Diamond 0.2685319E+00 Metallicity 0.3081140E+01 Ellipticity 0.4548585E-01 Gb(Abramov) 0.8930666E-01 Vb(Abramov) -0.1029419E+00 Hb(Abramov) -0.1363524E-01 Ex_ueg -0.2363327E-01 Ec_ueg -0.3875869E-02 Delta_ex -0.2767348E-01 Delta_ec 0.8948695E-02 Delta_et -0.1047027E+00 Pxc 0.6097543E+01 Qxc -0.3092460E+01 3,-1 54 3 +1 5.463400 4.946217 8.268578 Rho 0.2221075E-01 |GRAD(Rho)| 0.7746588E-14 GRAD(Rho)x -0.2040113E-14 GRAD(Rho)y 0.5759695E-14 GRAD(Rho)z -0.4761667E-14 Laplacian 0.7265657E-01 (-1/4)Del**2(Rho)) -0.1816414E-01 Diamond 0.5028664E-02 Metallicity 0.1664474E+01 Ellipticity -0.1676429E+01 Gb(Abramov) 0.1714838E-01 Vb(Abramov) -0.1613263E-01 Hb(Abramov) 0.1015758E-02 Ex_ueg -0.4611080E-02 Ec_ueg -0.9493317E-03 Delta_ex -0.3991433E-02 Delta_ec 0.5412489E-03 Delta_et -0.4854836E-02 Pxc 0.4857185E+01 Qxc -0.7374487E+01 3,+1 55 3 +1 3.287840 6.318223 9.234748 Rho 0.2215889E-01 |GRAD(Rho)| 0.2176509E-13 GRAD(Rho)x -0.1592009E-13 GRAD(Rho)y 0.1338313E-13 GRAD(Rho)z -0.6415748E-14 Laplacian 0.7248105E-01 (-1/4)Del**2(Rho)) -0.1812026E-01 Diamond 0.4978385E-02 Metallicity 0.1662016E+01 Ellipticity -0.1667737E+01 Gb(Abramov) 0.1709954E-01 Vb(Abramov) -0.1607881E-01 Hb(Abramov) 0.1020726E-02 Ex_ueg -0.4596730E-02 Ec_ueg -0.9467607E-03 Delta_ex -0.3976313E-02 Delta_ec 0.5349915E-03 Delta_et -0.4800546E-02 Pxc 0.4855218E+01 Qxc -0.7432479E+01 3,+1 56 3 -1 1.429869 7.597488 8.538662 Rho 0.2131570E+00 |GRAD(Rho)| 0.5086428E-14 GRAD(Rho)x 0.4817110E-14 GRAD(Rho)y -0.1611829E-14 GRAD(Rho)z -0.2630613E-15 Laplacian 0.7632555E+00 (-1/4)Del**2(Rho)) -0.1908139E+00 Diamond 0.2332334E+01 Metallicity 0.6867140E+01 Ellipticity 0.4700201E-02 Gb(Abramov) 0.3456002E+00 Vb(Abramov) -0.5003865E+00 Hb(Abramov) -0.1547863E+00 Ex_ueg -0.9404113E-01 Ec_ueg -0.1260331E-01 Delta_ex -0.8937217E-01 Delta_ec 0.1735786E-01 Delta_et -0.2386895E+00 Pxc 0.7461625E+01 Qxc -0.5148800E+01 3,-1 57 3 +1 3.262384 2.548246 10.589893 Rho 0.1670152E-01 |GRAD(Rho)| 0.6038846E-15 GRAD(Rho)x -0.3848213E-15 GRAD(Rho)y -0.1420153E-16 GRAD(Rho)z 0.4651746E-15 Laplacian 0.5104789E-01 (-1/4)Del**2(Rho)) -0.1276197E-01 Diamond 0.3373319E-02 Metallicity 0.1473088E+01 Ellipticity -0.3517372E+01 Gb(Abramov) 0.1164123E-01 Vb(Abramov) -0.1052049E-01 Hb(Abramov) 0.1120740E-02 Ex_ueg -0.3153017E-02 Ec_ueg -0.6807369E-03 Delta_ex -0.2768905E-02 Delta_ec 0.7126934E-03 Delta_et -0.5755497E-02 Pxc 0.4631771E+01 Qxc -0.3885127E+01 3,+1 58 3 +1 4.893656 3.363966 9.215088 Rho 0.2218487E-01 |GRAD(Rho)| 0.2514678E-16 GRAD(Rho)x -0.3629007E-18 GRAD(Rho)y 0.2467744E-17 GRAD(Rho)z 0.2502278E-16 Laplacian 0.7257253E-01 (-1/4)Del**2(Rho)) -0.1814313E-01 Diamond 0.4997698E-02 Metallicity 0.1663166E+01 Ellipticity -0.1669910E+01 Gb(Abramov) 0.1712460E-01 Vb(Abramov) -0.1610606E-01 Hb(Abramov) 0.1018536E-02 Ex_ueg -0.4603918E-02 Ec_ueg -0.9480488E-03 Delta_ex -0.3983306E-02 Delta_ec 0.5367673E-03 Delta_et -0.4816530E-02 Pxc 0.4856204E+01 Qxc -0.7420918E+01 3,+1 59 3 -1 3.466336 2.580282 13.275608 Rho 0.2138917E+00 |GRAD(Rho)| 0.1964486E-14 GRAD(Rho)x -0.1571144E-15 GRAD(Rho)y 0.9030320E-15 GRAD(Rho)z -0.1737542E-14 Laplacian 0.7480495E+00 (-1/4)Del**2(Rho)) -0.1870124E+00 Diamond 0.2311773E+01 Metallicity 0.7047027E+01 Ellipticity 0.7212786E-03 Gb(Abramov) 0.3443218E+00 Vb(Abramov) -0.5016312E+00 Hb(Abramov) -0.1573094E+00 Ex_ueg -0.9447354E-01 Ec_ueg -0.1265302E-01 Delta_ex -0.8777135E-01 Delta_ec 0.1717757E-01 Delta_et -0.2369569E+00 Pxc 0.7466481E+01 Qxc -0.5109650E+01 3,-1 60 3 +1 3.251020 2.705050 9.010587 Rho 0.2023663E-01 |GRAD(Rho)| 0.1219292E-13 GRAD(Rho)x -0.4706264E-14 GRAD(Rho)y -0.1099381E-13 GRAD(Rho)z -0.2377929E-14 Laplacian 0.6863718E-01 (-1/4)Del**2(Rho)) -0.1715929E-01 Diamond 0.4197418E-02 Metallicity 0.1508750E+01 Ellipticity -0.1586867E+01 Gb(Abramov) 0.1575438E-01 Vb(Abramov) -0.1434946E-01 Hb(Abramov) 0.1404918E-02 Ex_ueg -0.4072888E-02 Ec_ueg -0.8520137E-03 Delta_ex -0.3674086E-02 Delta_ec 0.5182983E-03 Delta_et -0.4577149E-02 Pxc 0.4780308E+01 Qxc -0.7088748E+01 3,+1 61 3 -1 3.204582 2.571727 9.633630 Rho 0.2636753E-01 |GRAD(Rho)| 0.7982401E-14 GRAD(Rho)x -0.2822322E-14 GRAD(Rho)y -0.7242053E-14 GRAD(Rho)z -0.1818211E-14 Laplacian 0.1009078E+00 (-1/4)Del**2(Rho)) -0.2522695E-01 Diamond 0.2070754E-01 Metallicity 0.1595159E+01 Ellipticity 0.1849757E-01 Gb(Abramov) 0.2352480E-01 Vb(Abramov) -0.2182265E-01 Hb(Abramov) 0.1702151E-02 Ex_ueg -0.5796212E-02 Ec_ueg -0.1157810E-02 Delta_ex -0.7024113E-02 Delta_ec 0.2887355E-02 Delta_et -0.2559291E-01 Pxc 0.5006183E+01 Qxc -0.2432716E+01 3,-1 62 3 +1 4.349227 3.050797 10.948796 Rho 0.1840466E-01 |GRAD(Rho)| 0.4992832E-16 GRAD(Rho)x -0.3397308E-16 GRAD(Rho)y 0.2800184E-16 GRAD(Rho)z -0.2354920E-16 Laplacian 0.5874508E-01 (-1/4)Del**2(Rho)) -0.1468627E-01 Diamond 0.4130842E-02 Metallicity 0.1504948E+01 Ellipticity -0.2539164E+01 Gb(Abramov) 0.1347453E-01 Vb(Abramov) -0.1226278E-01 Hb(Abramov) 0.1211746E-02 Ex_ueg -0.3588852E-02 Ec_ueg -0.7627566E-03 Delta_ex -0.3220480E-02 Delta_ec 0.7307565E-03 Delta_et -0.6085841E-02 Pxc 0.4705108E+01 Qxc -0.4407049E+01 3,+1 63 3 -1 4.488257 2.598810 12.059248 Rho 0.1135621E+00 |GRAD(Rho)| 0.2650435E-15 GRAD(Rho)x -0.1595403E-15 GRAD(Rho)y 0.1378055E-15 GRAD(Rho)z -0.1606381E-15 Laplacian 0.4544027E+00 (-1/4)Del**2(Rho)) -0.1136007E+00 Diamond 0.6644491E+00 Metallicity 0.4038575E+01 Ellipticity 0.2758475E-01 Gb(Abramov) 0.1521979E+00 Vb(Abramov) -0.1907952E+00 Hb(Abramov) -0.3859725E-01 Ex_ueg -0.4061594E-01 Ec_ueg -0.6153679E-02 Delta_ex -0.4570758E-01 Delta_ec 0.1246063E-01 Delta_et -0.1588016E+00 Pxc 0.6600268E+01 Qxc -0.3668159E+01 3,-1 64 3 -1 3.433897 3.145240 7.645119 Rho 0.1658746E+00 |GRAD(Rho)| 0.9037491E-15 GRAD(Rho)x 0.4401590E-15 GRAD(Rho)y 0.7462564E-15 GRAD(Rho)z 0.2571457E-15 Laplacian 0.6509048E+00 (-1/4)Del**2(Rho)) -0.1627262E+00 Diamond 0.1467705E+01 Metallicity 0.5301462E+01 Ellipticity 0.5003078E-01 Gb(Abramov) 0.2522652E+00 Vb(Abramov) -0.3418043E+00 Hb(Abramov) -0.8953905E-01 Ex_ueg -0.6731187E-01 Ec_ueg -0.9467346E-02 Delta_ex -0.7148218E-01 Delta_ec 0.1577858E-01 Delta_et -0.2119538E+00 Pxc 0.7109899E+01 Qxc -0.4530332E+01 3,-1 65 3 -1 3.604189 3.306009 11.093148 Rho 0.2671110E-01 |GRAD(Rho)| 0.4529831E-16 GRAD(Rho)x -0.1830787E-16 GRAD(Rho)y -0.1911467E-16 GRAD(Rho)z 0.3676123E-16 Laplacian 0.1023647E+00 (-1/4)Del**2(Rho)) -0.2559118E-01 Diamond 0.2142437E-01 Metallicity 0.1606753E+01 Ellipticity 0.1932145E-01 Gb(Abramov) 0.2391390E-01 Vb(Abramov) -0.2223663E-01 Hb(Abramov) 0.1677275E-02 Ex_ueg -0.5897131E-02 Ec_ueg -0.1175245E-02 Delta_ex -0.7152333E-02 Delta_ec 0.2936812E-02 Delta_et -0.2612457E-01 Pxc 0.5017787E+01 Qxc -0.2435408E+01 3,-1 66 3 -1 3.891227 3.879866 12.372149 Rho 0.8475973E-01 |GRAD(Rho)| 0.9661177E-13 GRAD(Rho)x 0.3299083E-13 GRAD(Rho)y 0.9080404E-13 GRAD(Rho)z -0.2566282E-15 Laplacian 0.3400917E+00 (-1/4)Del**2(Rho)) -0.8502292E-01 Diamond 0.3502301E+00 Metallicity 0.3313852E+01 Ellipticity 0.7185035E-01 Gb(Abramov) 0.1036408E+00 Vb(Abramov) -0.1222588E+00 Hb(Abramov) -0.1861793E-01 Ex_ueg -0.2749822E-01 Ec_ueg -0.4411507E-02 Delta_ex -0.3198677E-01 Delta_ec 0.9973422E-02 Delta_et -0.1198295E+00 Pxc 0.6233293E+01 Qxc -0.3207201E+01 3,-1 67 3 -1 3.775836 3.882344 8.849329 Rho 0.7947464E-01 |GRAD(Rho)| 0.2806541E-14 GRAD(Rho)x -0.2412559E-14 GRAD(Rho)y 0.1365107E-14 GRAD(Rho)z -0.4389935E-15 Laplacian 0.3109431E+00 (-1/4)Del**2(Rho)) -0.7773577E-01 Diamond 0.2876795E+00 Metallicity 0.3255716E+01 Ellipticity 0.1560274E-01 Gb(Abramov) 0.9400478E-01 Vb(Abramov) -0.1102738E+00 Hb(Abramov) -0.1626901E-01 Ex_ueg -0.2523615E-01 Ec_ueg -0.4099511E-02 Delta_ex -0.2862542E-01 Delta_ec 0.8887528E-02 Delta_et -0.1049813E+00 Pxc 0.6155893E+01 Qxc -0.3220853E+01 3,-1 68 3 -1 4.748276 6.537081 10.805103 Rho 0.1658406E+00 |GRAD(Rho)| 0.1032696E-13 GRAD(Rho)x 0.4232319E-14 GRAD(Rho)y 0.9295678E-14 GRAD(Rho)z 0.1524429E-14 Laplacian 0.6507433E+00 (-1/4)Del**2(Rho)) -0.1626858E+00 Diamond 0.1466975E+01 Metallicity 0.5300963E+01 Ellipticity 0.5001286E-01 Gb(Abramov) 0.2521892E+00 Vb(Abramov) -0.3416925E+00 Hb(Abramov) -0.8950332E-01 Ex_ueg -0.6729345E-01 Ec_ueg -0.9465134E-02 Delta_ex -0.7146075E-01 Delta_ec 0.1577543E-01 Delta_et -0.2119063E+00 Pxc 0.7109614E+01 Qxc -0.4529877E+01 3,-1 69 3 -1 4.715731 7.102783 5.173393 Rho 0.2138868E+00 |GRAD(Rho)| 0.8677425E-15 GRAD(Rho)x 0.3740362E-15 GRAD(Rho)y -0.3314135E-15 GRAD(Rho)z 0.7093935E-15 Laplacian 0.7476640E+00 (-1/4)Del**2(Rho)) -0.1869160E+00 Diamond 0.2310648E+01 Metallicity 0.7050391E+01 Ellipticity 0.7478674E-03 Gb(Abramov) 0.3442491E+00 Vb(Abramov) -0.5015823E+00 Hb(Abramov) -0.1573331E+00 Ex_ueg -0.9447065E-01 Ec_ueg -0.1265269E-01 Delta_ex -0.8772640E-01 Delta_ec 0.1717027E-01 Delta_et -0.2368613E+00 Pxc 0.7466449E+01 Qxc -0.5109203E+01 3,-1 70 3 -1 5.036007 7.642650 6.630562 Rho 0.1236511E+00 |GRAD(Rho)| 0.1910023E-13 GRAD(Rho)x 0.1866722E-13 GRAD(Rho)y -0.3931073E-14 GRAD(Rho)z -0.9488260E-15 Laplacian 0.4904847E+00 (-1/4)Del**2(Rho)) -0.1226212E+00 Diamond 0.7932612E+00 Metallicity 0.4311727E+01 Ellipticity 0.1091498E-01 Gb(Abramov) 0.1698656E+00 Vb(Abramov) -0.2171101E+00 Hb(Abramov) -0.4724445E-01 Ex_ueg -0.4549698E-01 Ec_ueg -0.6778818E-02 Delta_ex -0.5032817E-01 Delta_ec 0.1315879E-01 Delta_et -0.1702113E+00 Pxc 0.6711639E+01 Qxc -0.3824682E+01 3,-1 71 3 +1 4.918487 7.131436 7.857454 Rho 0.1665112E-01 |GRAD(Rho)| 0.2321421E-15 GRAD(Rho)x 0.2026981E-15 GRAD(Rho)y -0.6821363E-16 GRAD(Rho)z 0.9027901E-16 Laplacian 0.5088106E-01 (-1/4)Del**2(Rho)) -0.1272026E-01 Diamond 0.3349813E-02 Metallicity 0.1470493E+01 Ellipticity -0.3516509E+01 Gb(Abramov) 0.1159769E-01 Vb(Abramov) -0.1047511E-01 Hb(Abramov) 0.1122579E-02 Ex_ueg -0.3140338E-02 Ec_ueg -0.6783245E-03 Delta_ex -0.2757900E-02 Delta_ec 0.7108551E-03 Delta_et -0.5736181E-02 Pxc 0.4629551E+01 Qxc -0.3879694E+01 3,+1 72 3 -1 4.977385 7.110075 8.817609 Rho 0.2634260E-01 |GRAD(Rho)| 0.1656944E-15 GRAD(Rho)x -0.5640853E-16 GRAD(Rho)y 0.1528781E-15 GRAD(Rho)z -0.3001665E-16 Laplacian 0.1008149E+00 (-1/4)Del**2(Rho)) -0.2520373E-01 Diamond 0.2066047E-01 Metallicity 0.1594114E+01 Ellipticity 0.1865541E-01 Gb(Abramov) 0.2349876E-01 Vb(Abramov) -0.2179378E-01 Hb(Abramov) 0.1704975E-02 Ex_ueg -0.5788906E-02 Ec_ueg -0.1156547E-02 Delta_ex -0.7015898E-02 Delta_ec 0.2884454E-02 Delta_et -0.2556048E-01 Pxc 0.5005337E+01 Qxc -0.2432314E+01 3,-1 73 3 -1 5.307041 7.804075 10.024576 Rho 0.8366325E-01 |GRAD(Rho)| 0.5579202E-14 GRAD(Rho)x -0.1022752E-14 GRAD(Rho)y 0.2528939E-14 GRAD(Rho)z -0.4866821E-14 Laplacian 0.3355369E+00 (-1/4)Del**2(Rho)) -0.8388422E-01 Diamond 0.3400275E+00 Metallicity 0.3286731E+01 Ellipticity 0.7270312E-01 Gb(Abramov) 0.1018736E+00 Vb(Abramov) -0.1198630E+00 Hb(Abramov) -0.1798940E-01 Ex_ueg -0.2702494E-01 Ec_ueg -0.4346563E-02 Delta_ex -0.3146306E-01 Delta_ec 0.9862344E-02 Delta_et -0.1181520E+00 Pxc 0.6217541E+01 Qxc -0.3190221E+01 3,-1 74 3 +3 5.784411 6.843051 7.772209 Rho 0.1071700E-01 |GRAD(Rho)| 0.6899840E-17 GRAD(Rho)x -0.3094645E-17 GRAD(Rho)y -0.6052557E-17 GRAD(Rho)z -0.1182169E-17 Laplacian 0.3466506E-01 (-1/4)Del**2(Rho)) -0.8666266E-02 Diamond 0.4513648E-03 Metallicity 0.1035563E+01 Ellipticity -0.4959588E+00 Gb(Abramov) 0.7273255E-02 Vb(Abramov) -0.5880245E-02 Hb(Abramov) 0.1393011E-02 Ex_ueg -0.1745083E-02 Ec_ueg -0.4006701E-03 Delta_ex -0.1406019E-02 Delta_ec 0.7046217E-05 Delta_et -0.4109420E-03 Pxc 0.4355412E+01 Qxc -0.1995424E+03 3,+3 75 3 +1 4.212719 7.323984 8.854945 Rho 0.1810938E-01 |GRAD(Rho)| 0.2595908E-15 GRAD(Rho)x -0.1644740E-15 GRAD(Rho)y -0.1979743E-15 GRAD(Rho)z 0.3379153E-16 Laplacian 0.5712256E-01 (-1/4)Del**2(Rho)) -0.1428064E-01 Diamond 0.3718726E-02 Metallicity 0.1506532E+01 Ellipticity -0.2276595E+01 Gb(Abramov) 0.1310613E-01 Vb(Abramov) -0.1193163E-01 Hb(Abramov) 0.1174507E-02 Ex_ueg -0.3512286E-02 Ec_ueg -0.7484687E-03 Delta_ex -0.3082775E-02 Delta_ec 0.6481889E-03 Delta_et -0.5414385E-02 Pxc 0.4692630E+01 Qxc -0.4755983E+01 3,+1 76 3 +1 6.090068 7.009508 7.613679 Rho 0.1116926E-01 |GRAD(Rho)| 0.1304978E-16 GRAD(Rho)x -0.2374307E-17 GRAD(Rho)y -0.9566336E-17 GRAD(Rho)z -0.8552461E-17 Laplacian 0.4024554E-01 (-1/4)Del**2(Rho)) -0.1006139E-01 Diamond 0.1019287E-02 Metallicity 0.9555850E+00 Ellipticity -0.1213988E+01 Gb(Abramov) 0.8310009E-02 Vb(Abramov) -0.6558632E-02 Hb(Abramov) 0.1751377E-02 Ex_ueg -0.1843957E-02 Ec_ueg -0.4213562E-03 Delta_ex -0.1800611E-02 Delta_ec 0.2712612E-03 Delta_et -0.2198565E-02 Pxc 0.4376244E+01 Qxc -0.6637925E+01 3,+1 77 3 -1 6.327507 7.699184 9.008544 Rho 0.1132802E+00 |GRAD(Rho)| 0.1002203E-12 GRAD(Rho)x 0.9171484E-13 GRAD(Rho)y -0.3929860E-13 GRAD(Rho)z 0.9387111E-14 Laplacian 0.4526337E+00 (-1/4)Del**2(Rho)) -0.1131584E+00 Diamond 0.6597789E+00 Metallicity 0.4037594E+01 Ellipticity 0.2762789E-01 Gb(Abramov) 0.1515869E+00 Vb(Abramov) -0.1900154E+00 Hb(Abramov) -0.3842849E-01 Ex_ueg -0.4048152E-01 Ec_ueg -0.6136311E-02 Delta_ex -0.4550139E-01 Delta_ec 0.1241643E-01 Delta_et -0.1581617E+00 Pxc 0.6597045E+01 Qxc -0.3664613E+01 3,-1 78 3 +1 5.663960 6.727840 8.760588 Rho 0.1839928E-01 |GRAD(Rho)| 0.8307424E-15 GRAD(Rho)x 0.5971763E-15 GRAD(Rho)y 0.5176102E-15 GRAD(Rho)z -0.2561114E-15 Laplacian 0.5904685E-01 (-1/4)Del**2(Rho)) -0.1476171E-01 Diamond 0.4134542E-02 Metallicity 0.1496527E+01 Ellipticity -0.2482257E+01 Gb(Abramov) 0.1352303E-01 Vb(Abramov) -0.1228434E-01 Hb(Abramov) 0.1238687E-02 Ex_ueg -0.3587453E-02 Ec_ueg -0.7624960E-03 Delta_ex -0.3234175E-02 Delta_ec 0.7298871E-03 Delta_et -0.6080818E-02 Pxc 0.4704881E+01 Qxc -0.4431062E+01 3,+1 79 3 +3 2.395721 2.839674 10.678588 Rho 0.1071567E-01 |GRAD(Rho)| 0.2433495E-15 GRAD(Rho)x -0.7545113E-17 GRAD(Rho)y 0.2175667E-15 GRAD(Rho)z 0.1087510E-15 Laplacian 0.3467289E-01 (-1/4)Del**2(Rho)) -0.8668222E-02 Diamond 0.4515652E-03 Metallicity 0.1035115E+01 Ellipticity -0.4976325E+00 Gb(Abramov) 0.7274249E-02 Vb(Abramov) -0.5880276E-02 Hb(Abramov) 0.1393973E-02 Ex_ueg -0.1744794E-02 Ec_ueg -0.4006091E-03 Delta_ex -0.1406343E-02 Delta_ec 0.7155031E-05 Delta_et -0.4117478E-03 Pxc 0.4355351E+01 Qxc -0.1965530E+03 3,+3 80 3 -1 2.839322 4.525409 7.940987 Rho 0.6112606E-01 |GRAD(Rho)| 0.1520522E-13 GRAD(Rho)x -0.9013874E-14 GRAD(Rho)y -0.1092839E-14 GRAD(Rho)z 0.1219650E-13 Laplacian 0.2447874E+00 (-1/4)Del**2(Rho)) -0.6119685E-01 Diamond 0.1726760E+00 Metallicity 0.2670145E+01 Ellipticity 0.5754127E-01 Gb(Abramov) 0.6803197E-01 Vb(Abramov) -0.7486710E-01 Hb(Abramov) -0.6835126E-02 Ex_ueg -0.1778362E-01 Ec_ueg -0.3038531E-02 Delta_ex -0.2151933E-01 Delta_ec 0.7848324E-02 Delta_et -0.8740975E-01 Pxc 0.5852705E+01 Qxc -0.2741901E+01 3,-1 81 3 +1 3.044892 5.818515 8.357885 Rho 0.1786962E-01 |GRAD(Rho)| 0.2538044E-16 GRAD(Rho)x 0.8977060E-17 GRAD(Rho)y -0.1841153E-16 GRAD(Rho)z -0.1498650E-16 Laplacian 0.6309820E-01 (-1/4)Del**2(Rho)) -0.1577455E-01 Diamond 0.3983137E-02 Metallicity 0.1333896E+01 Ellipticity -0.1807745E+01 Gb(Abramov) 0.1402330E-01 Vb(Abramov) -0.1227205E-01 Hb(Abramov) 0.1751249E-02 Ex_ueg -0.3450422E-02 Ec_ueg -0.7368880E-03 Delta_ex -0.3384332E-02 Delta_ec 0.7009582E-03 Delta_et -0.5847748E-02 Pxc 0.4682424E+01 Qxc -0.4828151E+01 3,+1 82 3 +1 3.835922 6.629552 7.500851 Rho 0.1834560E-01 |GRAD(Rho)| 0.4089416E-16 GRAD(Rho)x 0.3249006E-16 GRAD(Rho)y -0.1378672E-16 GRAD(Rho)z 0.2065561E-16 Laplacian 0.5859613E-01 (-1/4)Del**2(Rho)) -0.1464903E-01 Diamond 0.4102730E-02 Metallicity 0.1500712E+01 Ellipticity -0.2530539E+01 Gb(Abramov) 0.1343002E-01 Vb(Abramov) -0.1221100E-01 Hb(Abramov) 0.1219014E-02 Ex_ueg -0.3573504E-02 Ec_ueg -0.7598964E-03 Delta_ex -0.3209592E-02 Delta_ec 0.7290832E-03 Delta_et -0.6067356E-02 Pxc 0.4702620E+01 Qxc -0.4402230E+01 3,+1 83 3 -1 4.434727 8.470606 9.108697 Rho 0.1032517E+00 |GRAD(Rho)| 0.9525660E-15 GRAD(Rho)x 0.9438658E-15 GRAD(Rho)y 0.2075231E-16 GRAD(Rho)z 0.1267623E-15 Laplacian 0.4135576E+00 (-1/4)Del**2(Rho)) -0.1033894E+00 Diamond 0.5387070E+00 Metallicity 0.3786512E+01 Ellipticity 0.4493556E-01 Gb(Abramov) 0.1341738E+00 Vb(Abramov) -0.1649582E+00 Hb(Abramov) -0.3078440E-01 Ex_ueg -0.3577515E-01 Ec_ueg -0.5522447E-02 Delta_ex -0.4067186E-01 Delta_ec 0.1157105E-01 Delta_et -0.1447983E+00 Pxc 0.6478133E+01 Qxc -0.3514967E+01 3,-1 84 3 +1 5.302508 6.050108 7.387456 Rho 0.1819771E-01 |GRAD(Rho)| 0.1379311E-16 GRAD(Rho)x 0.7786817E-17 GRAD(Rho)y -0.9071808E-17 GRAD(Rho)z -0.6878789E-17 Laplacian 0.5749447E-01 (-1/4)Del**2(Rho)) -0.1437362E-01 Diamond 0.3770182E-02 Metallicity 0.1508974E+01 Ellipticity -0.2276940E+01 Gb(Abramov) 0.1319731E-01 Vb(Abramov) -0.1202101E-01 Hb(Abramov) 0.1176303E-02 Ex_ueg -0.3535147E-02 Ec_ueg -0.7527399E-03 Delta_ex -0.3107347E-02 Delta_ec 0.6529899E-03 Delta_et -0.5459940E-02 Pxc 0.4696373E+01 Qxc -0.4758645E+01 3,+1 85 3 +1 5.679142 5.364048 9.197876 Rho 0.1794278E-01 |GRAD(Rho)| 0.1239201E-15 GRAD(Rho)x 0.8464312E-16 GRAD(Rho)y 0.1538197E-16 GRAD(Rho)z -0.8919156E-16 Laplacian 0.6330658E-01 (-1/4)Del**2(Rho)) -0.1582664E-01 Diamond 0.4005840E-02 Metallicity 0.1338589E+01 Ellipticity -0.1804741E+01 Gb(Abramov) 0.1408199E-01 Vb(Abramov) -0.1233734E-01 Hb(Abramov) 0.1744653E-02 Ex_ueg -0.3469269E-02 Ec_ueg -0.7404195E-03 Delta_ex -0.3397135E-02 Delta_ec 0.6993171E-03 Delta_et -0.5841830E-02 Pxc 0.4685545E+01 Qxc -0.4857789E+01 3,+1 86 3 -1 5.255071 1.727940 9.602294 Rho 0.1462877E+00 |GRAD(Rho)| 0.4738035E-13 GRAD(Rho)x -0.4676627E-13 GRAD(Rho)y 0.4762548E-14 GRAD(Rho)z -0.5927171E-14 Laplacian 0.5727401E+00 (-1/4)Del**2(Rho)) -0.1431850E+00 Diamond 0.1124373E+01 Metallicity 0.4886545E+01 Ellipticity 0.2880880E-01 Gb(Abramov) 0.2120700E+00 Vb(Abramov) -0.2809550E+00 Hb(Abramov) -0.6888499E-01 Ex_ueg -0.5692837E-01 Ec_ueg -0.8206297E-02 Delta_ex -0.6111053E-01 Delta_ec 0.1458777E-01 Delta_et -0.1934294E+00 Pxc 0.6937157E+01 Qxc -0.4189161E+01 3,-1 87 3 -1 6.113179 3.581903 10.130372 Rho 0.5705247E-01 |GRAD(Rho)| 0.7569208E-13 GRAD(Rho)x 0.1366023E-13 GRAD(Rho)y 0.8727350E-14 GRAD(Rho)z 0.7393594E-13 Laplacian 0.2351949E+00 (-1/4)Del**2(Rho)) -0.5879872E-01 Diamond 0.1522083E+00 Metallicity 0.2477286E+01 Ellipticity 0.5703764E-01 Gb(Abramov) 0.6347601E-01 Vb(Abramov) -0.6815331E-01 Hb(Abramov) -0.4677298E-02 Ex_ueg -0.1622125E-01 Ec_ueg -0.2808264E-02 Delta_ex -0.2036209E-01 Delta_ec 0.7617596E-02 Delta_et -0.8336112E-01 Pxc 0.5776256E+01 Qxc -0.2673034E+01 3,-1 88 3 -1 5.606734 2.412578 10.915702 Rho 0.1374790E+00 |GRAD(Rho)| 0.6282966E-15 GRAD(Rho)x -0.1166195E-16 GRAD(Rho)y -0.6004617E-17 GRAD(Rho)z -0.6281596E-15 Laplacian 0.5384234E+00 (-1/4)Del**2(Rho)) -0.1346059E+00 Diamond 0.9837031E+00 Metallicity 0.4686871E+01 Ellipticity 0.1847665E-01 Gb(Abramov) 0.1948840E+00 Vb(Abramov) -0.2551621E+00 Hb(Abramov) -0.6027810E-01 Ex_ueg -0.5240428E-01 Ec_ueg -0.7646871E-02 Delta_ex -0.5661471E-01 Delta_ec 0.1397738E-01 Delta_et -0.1837493E+00 Pxc 0.6853035E+01 Qxc -0.4050453E+01 3,-1 89 3 -1 7.006573 6.295484 8.594652 Rho 0.1373131E+00 |GRAD(Rho)| 0.8724050E-14 GRAD(Rho)x 0.2841070E-14 GRAD(Rho)y 0.7773459E-14 GRAD(Rho)z 0.2758752E-14 Laplacian 0.5378236E+00 (-1/4)Del**2(Rho)) -0.1344559E+00 Diamond 0.9811826E+00 Metallicity 0.4682666E+01 Ellipticity 0.1899789E-01 Gb(Abramov) 0.1945726E+00 Vb(Abramov) -0.2546893E+00 Hb(Abramov) -0.6011671E-01 Ex_ueg -0.5231999E-01 Ec_ueg -0.7636383E-02 Delta_ex -0.5653506E-01 Delta_ec 0.1396588E-01 Delta_et -0.1835640E+00 Pxc 0.6851409E+01 Qxc -0.4048083E+01 3,-1 90 3 -1 6.630350 5.014554 9.274520 Rho 0.5699497E-01 |GRAD(Rho)| 0.1246104E-13 GRAD(Rho)x 0.5289136E-14 GRAD(Rho)y 0.6070058E-15 GRAD(Rho)z 0.1126651E-13 Laplacian 0.2352016E+00 (-1/4)Del**2(Rho)) -0.5880041E-01 Diamond 0.1520469E+00 Metallicity 0.2473054E+01 Ellipticity 0.5675925E-01 Gb(Abramov) 0.6343637E-01 Vb(Abramov) -0.6807234E-01 Hb(Abramov) -0.4635965E-02 Ex_ueg -0.1619945E-01 Ec_ueg -0.2805029E-02 Delta_ex -0.2035909E-01 Delta_ec 0.7620620E-02 Delta_et -0.8337321E-01 Pxc 0.5775148E+01 Qxc -0.2671579E+01 3,-1 91 3 -1 2.875003 1.878198 8.425673 Rho 0.8367966E-01 |GRAD(Rho)| 0.1017757E-15 GRAD(Rho)x -0.5781339E-16 GRAD(Rho)y -0.5205526E-16 GRAD(Rho)z 0.6562134E-16 Laplacian 0.3356583E+00 (-1/4)Del**2(Rho)) -0.8391456E-01 Diamond 0.3402469E+00 Metallicity 0.3286616E+01 Ellipticity 0.7276439E-01 Gb(Abramov) 0.1019089E+00 Vb(Abramov) -0.1199032E+00 Hb(Abramov) -0.1799431E-01 Ex_ueg -0.2703201E-01 Ec_ueg -0.4347535E-02 Delta_ex -0.3147617E-01 Delta_ec 0.9866116E-02 Delta_et -0.1182029E+00 Pxc 0.6217778E+01 Qxc -0.3190331E+01 3,-1 92 3 -1 1.853834 1.983738 9.441697 Rho 0.1133326E+00 |GRAD(Rho)| 0.1623868E-13 GRAD(Rho)x 0.1179510E-13 GRAD(Rho)y -0.1110913E-13 GRAD(Rho)z -0.1075881E-14 Laplacian 0.4528561E+00 (-1/4)Del**2(Rho)) -0.1132140E+00 Diamond 0.6604901E+00 Metallicity 0.4038725E+01 Ellipticity 0.2734044E-01 Gb(Abramov) 0.1516827E+00 Vb(Abramov) -0.1901515E+00 Hb(Abramov) -0.3846872E-01 Ex_ueg -0.4050651E-01 Ec_ueg -0.6139541E-02 Delta_ex -0.4552900E-01 Delta_ec 0.1242171E-01 Delta_et -0.1582433E+00 Pxc 0.6597645E+01 Qxc -0.3665276E+01 3,-1 93 3 -1 3.746357 1.211499 9.341544 Rho 0.1031762E+00 |GRAD(Rho)| 0.5757675E-13 GRAD(Rho)x -0.3995263E-13 GRAD(Rho)y 0.3618132E-13 GRAD(Rho)z 0.2024305E-13 Laplacian 0.4132863E+00 (-1/4)Del**2(Rho)) -0.1033216E+00 Diamond 0.5378880E+00 Metallicity 0.3784380E+01 Ellipticity 0.4511496E-01 Gb(Abramov) 0.1340491E+00 Vb(Abramov) -0.1647766E+00 Hb(Abramov) -0.3072749E-01 Ex_ueg -0.3574027E-01 Ec_ueg -0.5517854E-02 Delta_ex -0.4063840E-01 Delta_ec 0.1156561E-01 Delta_et -0.1447097E+00 Pxc 0.6477204E+01 Qxc -0.3513729E+01 3,-1 94 3 +1 4.218573 1.828463 10.712415 Rho 0.1118287E-01 |GRAD(Rho)| 0.4038307E-13 GRAD(Rho)x 0.1917535E-13 GRAD(Rho)y -0.3331049E-13 GRAD(Rho)z 0.1238989E-13 Laplacian 0.4015720E-01 (-1/4)Del**2(Rho)) -0.1003930E-01 Diamond 0.1014947E-02 Metallicity 0.9596325E+00 Ellipticity -0.1214181E+01 Gb(Abramov) 0.8298539E-02 Vb(Abramov) -0.6557779E-02 Hb(Abramov) 0.1740760E-02 Ex_ueg -0.1846953E-02 Ec_ueg -0.4219798E-03 Delta_ex -0.1796065E-02 Delta_ec 0.2685006E-03 Delta_et -0.2179989E-02 Pxc 0.4376875E+01 Qxc -0.6689239E+01 3,+1 95 3 -1 5.340696 5.157366 10.509478 Rho 0.6149879E-01 |GRAD(Rho)| 0.1409657E-15 GRAD(Rho)x 0.6297182E-16 GRAD(Rho)y -0.7381723E-16 GRAD(Rho)z 0.1022589E-15 Laplacian 0.2461901E+00 (-1/4)Del**2(Rho)) -0.6154753E-01 Diamond 0.1750027E+00 Metallicity 0.2681967E+01 Ellipticity 0.5735288E-01 Gb(Abramov) 0.6854309E-01 Vb(Abramov) -0.7553866E-01 Hb(Abramov) -0.6995567E-02 Ex_ueg -0.1792836E-01 Ec_ueg -0.3059704E-02 Delta_ex -0.2167243E-01 Delta_ec 0.7886962E-02 Delta_et -0.8797536E-01 Pxc 0.5859506E+01 Qxc -0.2747881E+01 3,-1 96 3 -1 3.314887 5.912589 10.542614 Rho 0.1233070E+00 |GRAD(Rho)| 0.2769702E-15 GRAD(Rho)x 0.2748995E-15 GRAD(Rho)y 0.2879234E-16 GRAD(Rho)z 0.1771315E-16 Laplacian 0.4705957E+00 (-1/4)Del**2(Rho)) -0.1176489E+00 Diamond 0.7610209E+00 Metallicity 0.4473128E+01 Ellipticity 0.3567364E-02 Gb(Abramov) 0.1661424E+00 Vb(Abramov) -0.2146359E+00 Hb(Abramov) -0.4849348E-01 Ex_ueg -0.4532822E-01 Ec_ueg -0.6757376E-02 Delta_ex -0.4828722E-01 Delta_ec 0.1269055E-01 Delta_et -0.1641731E+00 Pxc 0.6707961E+01 Qxc -0.3804976E+01 3,-1 97 3 -1 5.674176 5.654657 8.380776 Rho 0.3478874E-01 |GRAD(Rho)| 0.8861669E-15 GRAD(Rho)x 0.3699647E-15 GRAD(Rho)y 0.7509317E-15 GRAD(Rho)z 0.2907222E-15 Laplacian 0.1330361E+00 (-1/4)Del**2(Rho)) -0.3325902E-01 Diamond 0.4117764E-01 Metallicity 0.1920326E+01 Ellipticity 0.4202098E-01 Gb(Abramov) 0.3281737E-01 Vb(Abramov) -0.3237573E-01 Hb(Abramov) 0.4416492E-03 Ex_ueg -0.8387580E-02 Ec_ueg -0.1593159E-02 Delta_ex -0.1000639E-01 Delta_ec 0.3972696E-02 Delta_et -0.3801132E-01 Pxc 0.5264746E+01 Qxc -0.2518791E+01 3,-1 98 3 +1 4.370135 5.804796 7.156013 Rho 0.2030428E-01 |GRAD(Rho)| 0.4695129E-16 GRAD(Rho)x 0.1327592E-16 GRAD(Rho)y 0.2677778E-16 GRAD(Rho)z 0.3620944E-16 Laplacian 0.6889721E-01 (-1/4)Del**2(Rho)) -0.1722430E-01 Diamond 0.4246013E-02 Metallicity 0.1511440E+01 Ellipticity -0.1592493E+01 Gb(Abramov) 0.1582179E-01 Vb(Abramov) -0.1441927E-01 Hb(Abramov) 0.1402517E-02 Ex_ueg -0.4091055E-02 Ec_ueg -0.8553300E-03 Delta_ex -0.3693428E-02 Delta_ec 0.5235843E-03 Delta_et -0.4623582E-02 Pxc 0.4783013E+01 Qxc -0.7054122E+01 3,+1 99 3 -1 3.426603 6.571473 8.549772 Rho 0.3444106E-01 |GRAD(Rho)| 0.8250140E-16 GRAD(Rho)x 0.5677323E-16 GRAD(Rho)y -0.4330107E-16 GRAD(Rho)z -0.4133157E-16 Laplacian 0.1314179E+00 (-1/4)Del**2(Rho)) -0.3285447E-01 Diamond 0.4008686E-01 Metallicity 0.1911699E+01 Ellipticity 0.4352814E-01 Gb(Abramov) 0.3237096E-01 Vb(Abramov) -0.3188745E-01 Hb(Abramov) 0.4835114E-03 Ex_ueg -0.8275999E-02 Ec_ueg -0.1574876E-02 Delta_ex -0.9857685E-02 Delta_ec 0.3919771E-02 Delta_et -0.3740165E-01 Pxc 0.5255016E+01 Qxc -0.2514862E+01 3,-1 100 3 -1 3.694462 7.082955 6.390830 Rho 0.1136209E+00 |GRAD(Rho)| 0.4668417E-15 GRAD(Rho)x 0.4584413E-15 GRAD(Rho)y 0.8021402E-16 GRAD(Rho)z -0.3658505E-16 Laplacian 0.4547011E+00 (-1/4)Del**2(Rho)) -0.1136753E+00 Diamond 0.6653583E+00 Metallicity 0.4039409E+01 Ellipticity 0.2778239E-01 Gb(Abramov) 0.1523137E+00 Vb(Abramov) -0.1909521E+00 Hb(Abramov) -0.3863839E-01 Ex_ueg -0.4064398E-01 Ec_ueg -0.6157302E-02 Delta_ex -0.4574404E-01 Delta_ec 0.1246885E-01 Delta_et -0.1589237E+00 Pxc 0.6600940E+01 Qxc -0.3668667E+01 3,-1 101 3 -1 6.670025 5.646124 7.260912 Rho 0.1462290E+00 |GRAD(Rho)| 0.9816657E-15 GRAD(Rho)x -0.2789381E-15 GRAD(Rho)y 0.2630952E-15 GRAD(Rho)z -0.9036825E-15 Laplacian 0.5724593E+00 (-1/4)Del**2(Rho)) -0.1431148E+00 Diamond 0.1123349E+01 Metallicity 0.4885675E+01 Ellipticity 0.2847238E-01 Gb(Abramov) 0.2119453E+00 Vb(Abramov) -0.2807758E+00 Hb(Abramov) -0.6883048E-01 Ex_ueg -0.5689794E-01 Ec_ueg -0.8202557E-02 Delta_ex -0.6107527E-01 Delta_ec 0.1458332E-01 Delta_et -0.1933621E+00 Pxc 0.6936611E+01 Qxc -0.4188022E+01 3,-1 102 3 -1 6.106277 4.083857 9.181262 Rho 0.2690176E-01 |GRAD(Rho)| 0.1917743E-15 GRAD(Rho)x 0.6320365E-16 GRAD(Rho)y 0.8389244E-16 GRAD(Rho)z 0.1604516E-15 Laplacian 0.1089573E+00 (-1/4)Del**2(Rho)) -0.2723931E-01 Diamond 0.1920973E-01 Metallicity 0.1527536E+01 Ellipticity 0.3916625E+01 Gb(Abramov) 0.2509438E-01 Vb(Abramov) -0.2294945E-01 Hb(Abramov) 0.2144932E-02 Ex_ueg -0.5953321E-02 Ec_ueg -0.1184933E-02 Delta_ex -0.7250230E-02 Delta_ec 0.2454803E-02 Delta_et -0.2195084E-01 Pxc 0.5024182E+01 Qxc -0.2953488E+01 3,-1 103 3 -1 2.507086 4.027595 10.071168 Rho 0.3456293E-01 |GRAD(Rho)| 0.2101003E-15 GRAD(Rho)x 0.2041167E-15 GRAD(Rho)y -0.4926836E-16 GRAD(Rho)z 0.7151552E-17 Laplacian 0.1320024E+00 (-1/4)Del**2(Rho)) -0.3300060E-01 Diamond 0.4047243E-01 Metallicity 0.1914471E+01 Ellipticity 0.4237502E-01 Gb(Abramov) 0.3253019E-01 Vb(Abramov) -0.3205977E-01 Hb(Abramov) 0.4704188E-03 Ex_ueg -0.8315066E-02 Ec_ueg -0.1581282E-02 Delta_ex -0.9911047E-02 Delta_ec 0.3938817E-02 Delta_et -0.3761985E-01 Pxc 0.5258435E+01 Qxc -0.2516250E+01 3,-1 104 3 -1 4.578540 6.375840 7.357302 Rho 0.2650827E-01 |GRAD(Rho)| 0.9136762E-16 GRAD(Rho)x 0.2128720E-17 GRAD(Rho)y -0.1641195E-16 GRAD(Rho)z 0.8985633E-16 Laplacian 0.1015196E+00 (-1/4)Del**2(Rho)) -0.2537989E-01 Diamond 0.2100705E-01 Metallicity 0.1599677E+01 Ellipticity 0.1884609E-01 Gb(Abramov) 0.2368653E-01 Vb(Abramov) -0.2199318E-01 Hb(Abramov) 0.1693359E-02 Ex_ueg -0.5837500E-02 Ec_ueg -0.1164949E-02 Delta_ex -0.7078073E-02 Delta_ec 0.2908841E-02 Delta_et -0.2582123E-01 Pxc 0.5010949E+01 Qxc -0.2433296E+01 3,-1 105 3 -1 5.816115 3.011515 8.961968 Rho 0.7554638E-01 |GRAD(Rho)| 0.2827757E-15 GRAD(Rho)x -0.4261762E-16 GRAD(Rho)y -0.5020195E-16 GRAD(Rho)z 0.2750011E-15 Laplacian 0.3022343E+00 (-1/4)Del**2(Rho)) -0.7555858E-01 Diamond 0.2676511E+00 Metallicity 0.3078167E+01 Ellipticity 0.4516897E-01 Gb(Abramov) 0.8913604E-01 Vb(Abramov) -0.1027135E+00 Hb(Abramov) -0.1357746E-01 Ex_ueg -0.2358685E-01 Ec_ueg -0.3869358E-02 Delta_ex -0.2762306E-01 Delta_ec 0.8937976E-02 Delta_et -0.1045419E+00 Pxc 0.6095805E+01 Qxc -0.3090527E+01 3,-1 106 3 -1 4.755043 3.109744 9.901635 Rho 0.3459922E-01 |GRAD(Rho)| 0.3275983E-13 GRAD(Rho)x -0.2164374E-14 GRAD(Rho)y 0.3159291E-13 GRAD(Rho)z 0.8391065E-14 Laplacian 0.1320868E+00 (-1/4)Del**2(Rho)) -0.3302171E-01 Diamond 0.4055326E-01 Metallicity 0.1916597E+01 Ellipticity 0.4314800E-01 Gb(Abramov) 0.3256269E-01 Vb(Abramov) -0.3210368E-01 Hb(Abramov) 0.4590174E-03 Ex_ueg -0.8326712E-02 Ec_ueg -0.1583190E-02 Delta_ex -0.9919733E-02 Delta_ec 0.3940949E-02 Delta_et -0.3765104E-01 Pxc 0.5259451E+01 Qxc -0.2517093E+01 3,-1 107 3 +1 5.137128 3.861551 10.093145 Rho 0.1793619E-01 |GRAD(Rho)| 0.4719093E-16 GRAD(Rho)x 0.4425824E-16 GRAD(Rho)y -0.1511931E-16 GRAD(Rho)z 0.6292752E-17 Laplacian 0.6337856E-01 (-1/4)Del**2(Rho)) -0.1584464E-01 Diamond 0.4013564E-02 Metallicity 0.1336251E+01 Ellipticity -0.1804224E+01 Gb(Abramov) 0.1409183E-01 Vb(Abramov) -0.1233902E-01 Hb(Abramov) 0.1752811E-02 Ex_ueg -0.3467572E-02 Ec_ueg -0.7401016E-03 Delta_ex -0.3401532E-02 Delta_ec 0.7016837E-03 Delta_et -0.5860100E-02 Pxc 0.4685264E+01 Qxc -0.4847671E+01 3,+1 108 3 +1 2.503196 4.318227 9.252870 Rho 0.1784829E-01 |GRAD(Rho)| 0.1636332E-14 GRAD(Rho)x 0.1234961E-14 GRAD(Rho)y 0.9730883E-15 GRAD(Rho)z -0.4533774E-15 Laplacian 0.6286098E-01 (-1/4)Del**2(Rho)) -0.1571525E-01 Diamond 0.3956017E-02 Metallicity 0.1336267E+01 Ellipticity -0.1809083E+01 Gb(Abramov) 0.1397679E-01 Vb(Abramov) -0.1223833E-01 Hb(Abramov) 0.1738456E-02 Ex_ueg -0.3444932E-02 Ec_ueg -0.7358586E-03 Delta_ex -0.3369543E-02 Delta_ec 0.6966235E-03 Delta_et -0.5811195E-02 Pxc 0.4681513E+01 Qxc -0.4836964E+01 3,+1 109 3 +1 3.967983 2.357020 9.596248 Rho 0.1813136E-01 |GRAD(Rho)| 0.1193892E-15 GRAD(Rho)x -0.7776135E-17 GRAD(Rho)y -0.1187286E-15 GRAD(Rho)z 0.9839541E-17 Laplacian 0.5721040E-01 (-1/4)Del**2(Rho)) -0.1430260E-01 Diamond 0.3724194E-02 Metallicity 0.1507262E+01 Ellipticity -0.2267350E+01 Gb(Abramov) 0.1312803E-01 Vb(Abramov) -0.1195346E-01 Hb(Abramov) 0.1174571E-02 Ex_ueg -0.3517971E-02 Ec_ueg -0.7495312E-03 Delta_ex -0.3087466E-02 Delta_ec 0.6472497E-03 Delta_et -0.5409202E-02 Pxc 0.4693562E+01 Qxc -0.4770132E+01 3,+1 110 3 -1 6.750969 2.084442 9.910390 Rho 0.2131224E+00 |GRAD(Rho)| 0.5786754E-15 GRAD(Rho)x -0.3947580E-15 GRAD(Rho)y -0.4228931E-15 GRAD(Rho)z -0.1388456E-16 Laplacian 0.7633723E+00 (-1/4)Del**2(Rho)) -0.1908431E+00 Diamond 0.2332076E+01 Metallicity 0.6864231E+01 Ellipticity 0.4729734E-02 Gb(Abramov) 0.3455606E+00 Vb(Abramov) -0.5002780E+00 Hb(Abramov) -0.1547175E+00 Ex_ueg -0.9402078E-01 Ec_ueg -0.1260096E-01 Delta_ex -0.8938111E-01 Delta_ec 0.1735954E-01 Delta_et -0.2387034E+00 Pxc 0.7461396E+01 Qxc -0.5148819E+01 3,-1 111 3 +3 4.088370 7.518733 7.879611 Rho 0.1072016E-01 |GRAD(Rho)| 0.1059998E-16 GRAD(Rho)x -0.3915336E-17 GRAD(Rho)y 0.1793456E-18 GRAD(Rho)z -0.9848729E-17 Laplacian 0.3456176E-01 (-1/4)Del**2(Rho)) -0.8640440E-02 Diamond 0.4478195E-03 Metallicity 0.1039168E+01 Ellipticity -0.4891262E+00 Gb(Abramov) 0.7256771E-02 Vb(Abramov) -0.5873103E-02 Hb(Abramov) 0.1383668E-02 Ex_ueg -0.1745768E-02 Ec_ueg -0.4008140E-03 Delta_ex -0.1401154E-02 Delta_ec 0.5592480E-05 Delta_et -0.4003882E-03 Pxc 0.4355556E+01 Qxc -0.2505424E+03 3,+3 112 3 -1 5.600688 6.345364 6.271098 Rho 0.1031111E+00 |GRAD(Rho)| 0.4966550E-15 GRAD(Rho)x 0.3799993E-15 GRAD(Rho)y -0.2700680E-15 GRAD(Rho)z 0.1712599E-15 Laplacian 0.4131188E+00 (-1/4)Del**2(Rho)) -0.1032797E+00 Diamond 0.5372696E+00 Metallicity 0.3781936E+01 Ellipticity 0.4486348E-01 Gb(Abramov) 0.1339527E+00 Vb(Abramov) -0.1646256E+00 Hb(Abramov) -0.3067296E-01 Ex_ueg -0.3571022E-01 Ec_ueg -0.5513896E-02 Delta_ex -0.4061609E-01 Delta_ec 0.1156278E-01 Delta_et -0.1446568E+00 Pxc 0.6476404E+01 Qxc -0.3512658E+01 3,-1 113 3 -1 2.575139 7.268504 7.535015 Rho 0.1375199E+00 |GRAD(Rho)| 0.5877521E-14 GRAD(Rho)x -0.1816974E-14 GRAD(Rho)y 0.1737104E-15 GRAD(Rho)z 0.5586921E-14 Laplacian 0.5387453E+00 (-1/4)Del**2(Rho)) -0.1346863E+00 Diamond 0.9847000E+00 Metallicity 0.4686394E+01 Ellipticity 0.1845749E-01 Gb(Abramov) 0.1949897E+00 Vb(Abramov) -0.2552932E+00 Hb(Abramov) -0.6030341E-01 Ex_ueg -0.5242507E-01 Ec_ueg -0.7649457E-02 Delta_ex -0.5665328E-01 Delta_ec 0.1398587E-01 Delta_et -0.1838716E+00 Pxc 0.6853436E+01 Qxc -0.4050753E+01 3,-1 114 3 -1 2.925858 7.953559 8.847977 Rho 0.1461322E+00 |GRAD(Rho)| 0.3236201E-15 GRAD(Rho)x 0.1973248E-15 GRAD(Rho)y -0.1817123E-15 GRAD(Rho)z 0.1810347E-15 Laplacian 0.5722288E+00 (-1/4)Del**2(Rho)) -0.1430572E+00 Diamond 0.1121866E+01 Metallicity 0.4882249E+01 Ellipticity 0.2866084E-01 Gb(Abramov) 0.2117783E+00 Vb(Abramov) -0.2804994E+00 Hb(Abramov) -0.6872108E-01 Ex_ueg -0.5684770E-01 Ec_ueg -0.8196380E-02 Delta_ex -0.6103935E-01 Delta_ec 0.1457730E-01 Delta_et -0.1932583E+00 Pxc 0.6935709E+01 Qxc -0.4187288E+01 3,-1 115 3 -1 3.911016 4.469369 6.853759 Rho 0.1651758E+00 |GRAD(Rho)| 0.3061774E-13 GRAD(Rho)x -0.1190579E-14 GRAD(Rho)y -0.1467573E-13 GRAD(Rho)z 0.2684495E-13 Laplacian 0.6484567E+00 (-1/4)Del**2(Rho)) -0.1621142E+00 Diamond 0.1454928E+01 Metallicity 0.5284161E+01 Ellipticity 0.4916463E-01 Gb(Abramov) 0.2508490E+00 Vb(Abramov) -0.3395839E+00 Hb(Abramov) -0.8873486E-01 Ex_ueg -0.6693401E-01 Ec_ueg -0.9421957E-02 Delta_ex -0.7113944E-01 Delta_ec 0.1573856E-01 Delta_et -0.2113188E+00 Pxc 0.7104046E+01 Qxc -0.4520073E+01 3,-1 116 3 +3 5.143304 4.496662 9.287461 Rho 0.1124245E-01 |GRAD(Rho)| 0.3651506E-12 GRAD(Rho)x -0.2482176E-12 GRAD(Rho)y 0.2669707E-12 GRAD(Rho)z -0.2120421E-13 Laplacian 0.4579636E-01 (-1/4)Del**2(Rho)) -0.1144909E-01 Diamond 0.7846194E-03 Metallicity 0.8489534E+00 Ellipticity -0.4256601E+00 Gb(Abramov) 0.9252684E-02 Vb(Abramov) -0.7056278E-02 Hb(Abramov) 0.2196406E-02 Ex_ueg -0.1860086E-02 Ec_ueg -0.4247118E-03 Delta_ex -0.1931133E-02 Delta_ec 0.9154369E-04 Delta_et -0.1074913E-02 Pxc 0.4379643E+01 Qxc -0.2109521E+02 3,+3 117 3 +1 3.813044 3.879133 11.294849 Rho 0.2039232E-01 |GRAD(Rho)| 0.3414512E-16 GRAD(Rho)x -0.3244121E-17 GRAD(Rho)y -0.1407536E-16 GRAD(Rho)z 0.3093945E-16 Laplacian 0.6921038E-01 (-1/4)Del**2(Rho)) -0.1730259E-01 Diamond 0.4290001E-02 Metallicity 0.1515490E+01 Ellipticity -0.1594064E+01 Gb(Abramov) 0.1590538E-01 Vb(Abramov) -0.1450817E-01 Hb(Abramov) 0.1397214E-02 Ex_ueg -0.4114722E-02 Ec_ueg -0.8596471E-03 Delta_ex -0.3714690E-02 Delta_ec 0.5256612E-03 Delta_et -0.4645387E-02 Pxc 0.4786525E+01 Qxc -0.7066700E+01 3,+1 118 3 -1 4.186657 5.018297 8.169759 Rho 0.7890574E-01 |GRAD(Rho)| 0.1012276E-15 GRAD(Rho)x 0.2215330E-16 GRAD(Rho)y 0.7145570E-17 GRAD(Rho)z 0.9851501E-16 Laplacian 0.3089902E+00 (-1/4)Del**2(Rho)) -0.7724754E-01 Diamond 0.2833586E+00 Metallicity 0.3237299E+01 Ellipticity 0.1579502E-01 Gb(Abramov) 0.9317726E-01 Vb(Abramov) -0.1091070E+00 Hb(Abramov) -0.1592972E-01 Ex_ueg -0.2499558E-01 Ec_ueg -0.4066086E-02 Delta_ex -0.2839844E-01 Delta_ec 0.8843394E-02 Delta_et -0.1042926E+00 Pxc 0.6147332E+01 Qxc -0.3211260E+01 3,-1 119 3 +1 4.090711 4.839187 9.223503 Rho 0.2842714E-01 |GRAD(Rho)| 0.6158714E-16 GRAD(Rho)x -0.4330244E-16 GRAD(Rho)y -0.2644659E-16 GRAD(Rho)z 0.3490634E-16 Laplacian 0.9685232E-01 (-1/4)Del**2(Rho)) -0.2421308E-01 Diamond 0.1362408E-01 Metallicity 0.1883902E+01 Ellipticity -0.5890758E+01 Gb(Abramov) 0.2374457E-01 Vb(Abramov) -0.2327605E-01 Hb(Abramov) 0.4685131E-03 Ex_ueg -0.6407608E-02 Ec_ueg -0.1262766E-02 Delta_ex -0.6098041E-02 Delta_ec 0.1399251E-02 Delta_et -0.1277428E-01 Pxc 0.5074263E+01 Qxc -0.4358073E+01 3,+1 120 3 -1 3.995331 4.663597 10.281398 Rho 0.7886671E-01 |GRAD(Rho)| 0.2168024E-15 GRAD(Rho)x -0.1845160E-15 GRAD(Rho)y -0.1030297E-15 GRAD(Rho)z 0.4839438E-16 Laplacian 0.3086882E+00 (-1/4)Del**2(Rho)) -0.7717205E-01 Diamond 0.2828921E+00 Metallicity 0.3237795E+01 Ellipticity 0.1577754E-01 Gb(Abramov) 0.9309258E-01 Vb(Abramov) -0.1090131E+00 Hb(Abramov) -0.1592053E-01 Ex_ueg -0.2497910E-01 Ec_ueg -0.4063794E-02 Delta_ex -0.2836703E-01 Delta_ec 0.8834826E-02 Delta_et -0.1041794E+00 Pxc 0.6146743E+01 Qxc -0.3210820E+01 3,-1 121 3 +1 6.049527 3.849013 9.316735 Rho 0.2656783E-01 |GRAD(Rho)| 0.1714503E-15 GRAD(Rho)x 0.8514999E-17 GRAD(Rho)y -0.7764764E-16 GRAD(Rho)z 0.1526222E-15 Laplacian 0.1034674E+00 (-1/4)Del**2(Rho)) -0.2586685E-01 Diamond 0.1388545E-01 Metallicity 0.1575444E+01 Ellipticity -0.3118845E+01 Gb(Abramov) 0.2403653E-01 Vb(Abramov) -0.2220621E-01 Hb(Abramov) 0.1830320E-02 Ex_ueg -0.5854995E-02 Ec_ueg -0.1167971E-02 Delta_ex -0.6457684E-02 Delta_ec 0.1607509E-02 Delta_et -0.1442921E-01 Pxc 0.5012960E+01 Qxc -0.4017198E+01 3,+1 122 3 -1 1.549211 4.668854 9.177074 Rho 0.5704115E-01 |GRAD(Rho)| 0.4950774E-16 GRAD(Rho)x 0.3473852E-16 GRAD(Rho)y -0.1899556E-16 GRAD(Rho)z -0.2972239E-16 Laplacian 0.2352632E+00 (-1/4)Del**2(Rho)) -0.5881579E-01 Diamond 0.1522075E+00 Metallicity 0.2475747E+01 Ellipticity 0.5652880E-01 Gb(Abramov) 0.6347937E-01 Vb(Abramov) -0.6814295E-01 Hb(Abramov) -0.4663577E-02 Ex_ueg -0.1621696E-01 Ec_ueg -0.2807627E-02 Delta_ex -0.2036685E-01 Delta_ec 0.7619564E-02 Delta_et -0.8337823E-01 Pxc 0.5776038E+01 Qxc -0.2672968E+01 3,-1 123 3 -1 1.856892 5.265566 10.328690 Rho 0.7591277E-01 |GRAD(Rho)| 0.9869232E-16 GRAD(Rho)x -0.8435093E-16 GRAD(Rho)y -0.4539419E-16 GRAD(Rho)z 0.2375843E-16 Laplacian 0.3038620E+00 (-1/4)Del**2(Rho)) -0.7596550E-01 Diamond 0.2707195E+00 Metallicity 0.3086466E+01 Ellipticity 0.4552063E-01 Gb(Abramov) 0.8972116E-01 Vb(Abramov) -0.1034768E+00 Hb(Abramov) -0.1375566E-01 Ex_ueg -0.2373950E-01 Ec_ueg -0.3890759E-02 Delta_ex -0.2780302E-01 Delta_ec 0.8979184E-02 Delta_et -0.1051417E+00 Pxc 0.6101508E+01 Qxc -0.3096386E+01 3,-1 124 3 +1 1.967257 5.382348 9.403642 Rho 0.2664481E-01 |GRAD(Rho)| 0.5093784E-14 GRAD(Rho)x -0.2433300E-14 GRAD(Rho)y -0.3149219E-14 GRAD(Rho)z 0.3179324E-14 Laplacian 0.1037812E+00 (-1/4)Del**2(Rho)) -0.2594531E-01 Diamond 0.1397056E-01 Metallicity 0.1578273E+01 Ellipticity -0.3116407E+01 Gb(Abramov) 0.2412167E-01 Vb(Abramov) -0.2229803E-01 Hb(Abramov) 0.1823641E-02 Ex_ueg -0.5877626E-02 Ec_ueg -0.1171879E-02 Delta_ex -0.6481094E-02 Delta_ec 0.1610118E-02 Delta_et -0.1446287E-01 Pxc 0.5015556E+01 Qxc -0.4025228E+01 3,+1 125 3 -1 4.865921 3.769871 7.907477 Rho 0.1235060E+00 |GRAD(Rho)| 0.5081468E-15 GRAD(Rho)x 0.4958057E-15 GRAD(Rho)y -0.9995666E-16 GRAD(Rho)z 0.4897545E-16 Laplacian 0.4711003E+00 (-1/4)Del**2(Rho)) -0.1177751E+00 Diamond 0.7634692E+00 Metallicity 0.4480363E+01 Ellipticity 0.3492163E-02 Gb(Abramov) 0.1664626E+00 Vb(Abramov) -0.2151500E+00 Hb(Abramov) -0.4868749E-01 Ex_ueg -0.4542579E-01 Ec_ueg -0.6769774E-02 Delta_ex -0.4835958E-01 Delta_ec 0.1270291E-01 Delta_et -0.1643849E+00 Pxc 0.6710089E+01 Qxc -0.3806969E+01 3,-1 126 3 -1 2.073637 5.599361 9.269410 Rho 0.2697951E-01 |GRAD(Rho)| 0.1149204E-14 GRAD(Rho)x -0.7950343E-15 GRAD(Rho)y 0.6662970E-16 GRAD(Rho)z 0.8271341E-15 Laplacian 0.1092935E+00 (-1/4)Del**2(Rho)) -0.2732338E-01 Diamond 0.1934288E-01 Metallicity 0.1530179E+01 Ellipticity 0.3894868E+01 Gb(Abramov) 0.2518387E-01 Vb(Abramov) -0.2304435E-01 Hb(Abramov) 0.2139518E-02 Ex_ueg -0.5976274E-02 Ec_ueg -0.1188887E-02 Delta_ex -0.7277737E-02 Delta_ec 0.2461949E-02 Delta_et -0.2203157E-01 Pxc 0.5026781E+01 Qxc -0.2956088E+01 3,-1 127 3 +3 4.094270 2.160638 10.571836 Rho 0.1073452E-01 |GRAD(Rho)| 0.1081747E-13 GRAD(Rho)x -0.5478497E-14 GRAD(Rho)y 0.7736342E-14 GRAD(Rho)z -0.5210829E-14 Laplacian 0.3460417E-01 (-1/4)Del**2(Rho)) -0.8651042E-02 Diamond 0.4502509E-03 Metallicity 0.1040214E+01 Ellipticity -0.4962168E+00 Gb(Abramov) 0.7267183E-02 Vb(Abramov) -0.5883325E-02 Hb(Abramov) 0.1383859E-02 Ex_ueg -0.1748888E-02 Ec_ueg -0.4014698E-03 Delta_ex -0.1403794E-02 Delta_ec 0.6212073E-05 Delta_et -0.4046533E-03 Pxc 0.4356213E+01 Qxc -0.2259784E+03 3,+3 128 3 +1 6.211920 4.299484 9.047998 Rho 0.2657531E-01 |GRAD(Rho)| 0.2214132E-13 GRAD(Rho)x 0.1073677E-13 GRAD(Rho)y 0.1393818E-13 GRAD(Rho)z -0.1344199E-13 Laplacian 0.1035166E+00 (-1/4)Del**2(Rho)) -0.2587914E-01 Diamond 0.1391732E-01 Metallicity 0.1575435E+01 Ellipticity -0.3137766E+01 Gb(Abramov) 0.2404791E-01 Vb(Abramov) -0.2221668E-01 Hb(Abramov) 0.1831229E-02 Ex_ueg -0.5857192E-02 Ec_ueg -0.1168351E-02 Delta_ex -0.6463236E-02 Delta_ec 0.1611827E-02 Delta_et -0.1446819E-01 Pxc 0.5013213E+01 Qxc -0.4009882E+01 3,+1 129 3 -1 0.360252 4.637707 10.307446 Rho 0.2130007E+00 |GRAD(Rho)| 0.4805375E-14 GRAD(Rho)x -0.2063020E-14 GRAD(Rho)y 0.1593777E-14 GRAD(Rho)z -0.4036763E-14 Laplacian 0.7629463E+00 (-1/4)Del**2(Rho)) -0.1907366E+00 Diamond 0.2329034E+01 Metallicity 0.6861527E+01 Ellipticity 0.4676053E-02 Gb(Abramov) 0.3452818E+00 Vb(Abramov) -0.4998269E+00 Hb(Abramov) -0.1545452E+00 Ex_ueg -0.9394918E-01 Ec_ueg -0.1259273E-01 Delta_ex -0.8931720E-01 Delta_ec 0.1735109E-01 Delta_et -0.2385728E+00 Pxc 0.7460589E+01 Qxc -0.5147642E+01 3,-1 130 3 -1 5.852429 9.183255 9.325981 Rho 0.2137540E+00 |GRAD(Rho)| 0.3563233E-14 GRAD(Rho)x 0.2444334E-15 GRAD(Rho)y 0.3525283E-14 GRAD(Rho)z 0.4574520E-15 Laplacian 0.7470270E+00 (-1/4)Del**2(Rho)) -0.1867568E+00 Diamond 0.2306943E+01 Metallicity 0.7049106E+01 Ellipticity 0.7424808E-03 Gb(Abramov) 0.3439158E+00 Vb(Abramov) -0.5010749E+00 Hb(Abramov) -0.1571591E+00 Ex_ueg -0.9439249E-01 Ec_ueg -0.1264370E-01 Delta_ex -0.8763757E-01 Delta_ec 0.1715848E-01 Delta_et -0.2366884E+00 Pxc 0.7465573E+01 Qxc -0.5107538E+01 3,-1 131 3 -1 3.145597 2.040062 11.819034 Rho 0.1235580E+00 |GRAD(Rho)| 0.1712063E-15 GRAD(Rho)x 0.3327823E-16 GRAD(Rho)y 0.1587136E-15 GRAD(Rho)z 0.5490129E-16 Laplacian 0.4900700E+00 (-1/4)Del**2(Rho)) -0.1225175E+00 Diamond 0.7918438E+00 Metallicity 0.4309960E+01 Ellipticity 0.1086197E-01 Gb(Abramov) 0.1696859E+00 Vb(Abramov) -0.2168544E+00 Hb(Abramov) -0.4716843E-01 Ex_ueg -0.4545130E-01 Ec_ueg -0.6773015E-02 Delta_ex -0.5027619E-01 Delta_ec 0.1314931E-01 Delta_et -0.1700656E+00 Pxc 0.6710645E+01 Qxc -0.3823485E+01 3,-1 132 3 -1 1.174265 3.387747 9.856244 Rho 0.1371531E+00 |GRAD(Rho)| 0.1428000E-14 GRAD(Rho)x 0.7913490E-16 GRAD(Rho)y 0.1418706E-14 GRAD(Rho)z 0.1421118E-15 Laplacian 0.5370816E+00 (-1/4)Del**2(Rho)) -0.1342704E+00 Diamond 0.9784578E+00 Metallicity 0.4680035E+01 Ellipticity 0.1886338E-01 Gb(Abramov) 0.1942453E+00 Vb(Abramov) -0.2542202E+00 Hb(Abramov) -0.5997490E-01 Ex_ueg -0.5223874E-01 Ec_ueg -0.7626272E-02 Delta_ex -0.5644108E-01 Delta_ec 0.1395055E-01 Delta_et -0.1833296E+00 Pxc 0.6849839E+01 Qxc -0.4045796E+01 3,-1 133 3 -1 4.291101 5.802668 6.077512 Rho 0.8456204E-01 |GRAD(Rho)| 0.6391696E-14 GRAD(Rho)x -0.9628867E-15 GRAD(Rho)y -0.3515688E-14 GRAD(Rho)z 0.5250387E-14 Laplacian 0.3392434E+00 (-1/4)Del**2(Rho)) -0.8481084E-01 Diamond 0.3483320E+00 Metallicity 0.3309234E+01 Ellipticity 0.7215583E-01 Gb(Abramov) 0.1033171E+00 Vb(Abramov) -0.1218233E+00 Hb(Abramov) -0.1850621E-01 Ex_ueg -0.2741273E-01 Ec_ueg -0.4399790E-02 Delta_ex -0.3188928E-01 Delta_ec 0.9951919E-02 Delta_et -0.1195085E+00 Pxc 0.6230464E+01 Qxc -0.3204334E+01 3,-1 134 3 -1 4.406136 5.799493 9.601712 Rho 0.7986115E-01 |GRAD(Rho)| 0.1216251E-14 GRAD(Rho)x -0.1834872E-15 GRAD(Rho)y 0.1721306E-15 GRAD(Rho)z 0.1189946E-14 Laplacian 0.3125797E+00 (-1/4)Del**2(Rho)) -0.7814493E-01 Diamond 0.2910679E+00 Metallicity 0.3264964E+01 Ellipticity 0.1566265E-01 Gb(Abramov) 0.9462000E-01 Vb(Abramov) -0.1110951E+00 Hb(Abramov) -0.1647508E-01 Ex_ueg -0.2539993E-01 Ec_ueg -0.4122239E-02 Delta_ex -0.2881173E-01 Delta_ec 0.8932256E-02 Delta_et -0.1056286E+00 Pxc 0.6161683E+01 Qxc -0.3225583E+01 3,-1 135 3 -1 6.323271 4.417184 8.122104 Rho 0.7579248E-01 |GRAD(Rho)| 0.7234436E-15 GRAD(Rho)x 0.3365601E-15 GRAD(Rho)y 0.6395438E-15 GRAD(Rho)z 0.3288944E-16 Laplacian 0.3033457E+00 (-1/4)Del**2(Rho)) -0.7583641E-01 Diamond 0.2697260E+00 Metallicity 0.3083559E+01 Ellipticity 0.4532978E-01 Gb(Abramov) 0.8953195E-01 Vb(Abramov) -0.1032275E+00 Hb(Abramov) -0.1369554E-01 Ex_ueg -0.2368935E-01 Ec_ueg -0.3883731E-02 Delta_ex -0.2774556E-01 Delta_ec 0.8966194E-02 Delta_et -0.1049511E+00 Pxc 0.6099638E+01 Qxc -0.3094463E+01 3,-1 136 3 -1 6.795128 4.821154 10.838362 Rho 0.3340093E+00 |GRAD(Rho)| 0.1215919E-14 GRAD(Rho)x -0.1137245E-14 GRAD(Rho)y -0.4110418E-16 GRAD(Rho)z -0.4283035E-15 Laplacian -0.1754121E+01 (-1/4)Del**2(Rho)) 0.4385302E+00 Diamond 0.6422482E+01 Metallicity -0.6316617E+01 Ellipticity 0.5236537E-03 Gb(Abramov) 0.1693178E+00 Vb(Abramov) -0.7771657E+00 Hb(Abramov) -0.6078480E+00 Ex_ueg -0.1711577E+00 Ec_ueg -0.2118073E-01 Delta_ex 0.1777471E+00 Delta_ec 0.6101243E-01 Delta_et -0.1474676E+01 Pxc 0.8080821E+01 Qxc 0.2913293E+01 3,-1 137 3 -1 5.425326 8.350857 8.041948 Rho 0.1247985E+00 |GRAD(Rho)| 0.6926257E-15 GRAD(Rho)x 0.1897286E-15 GRAD(Rho)y 0.4612080E-16 GRAD(Rho)z 0.6645346E-15 Laplacian 0.4949123E+00 (-1/4)Del**2(Rho)) -0.1237281E+00 Diamond 0.8092393E+00 Metallicity 0.4339444E+01 Ellipticity 0.9699297E-02 Gb(Abramov) 0.1719706E+00 Vb(Abramov) -0.2202130E+00 Hb(Abramov) -0.4824248E-01 Ex_ueg -0.4606075E-01 Ec_ueg -0.6850361E-02 Delta_ex -0.5089325E-01 Delta_ec 0.1324609E-01 Delta_et -0.1716068E+00 Pxc 0.6723843E+01 Qxc -0.3842133E+01 3,-1 138 3 -1 2.327620 0.499731 9.124388 Rho 0.2137219E+00 |GRAD(Rho)| 0.1485316E-14 GRAD(Rho)x 0.5595025E-15 GRAD(Rho)y 0.1117053E-14 GRAD(Rho)z 0.8033125E-15 Laplacian 0.7470003E+00 (-1/4)Del**2(Rho)) -0.1867501E+00 Diamond 0.2306386E+01 Metallicity 0.7047593E+01 Ellipticity 0.7379851E-03 Gb(Abramov) 0.3438565E+00 Vb(Abramov) -0.5009629E+00 Hb(Abramov) -0.1571064E+00 Ex_ueg -0.9437359E-01 Ec_ueg -0.1264153E-01 Delta_ex -0.8763069E-01 Delta_ec 0.1715795E-01 Delta_et -0.2366763E+00 Pxc 0.7465360E+01 Qxc -0.5107295E+01 3,-1 139 3 -1 2.755570 1.331700 10.408233 Rho 0.1248297E+00 |GRAD(Rho)| 0.8751109E-14 GRAD(Rho)x -0.6325652E-14 GRAD(Rho)y 0.1020613E-14 GRAD(Rho)z 0.5960401E-14 Laplacian 0.4949041E+00 (-1/4)Del**2(Rho)) -0.1237260E+00 Diamond 0.8094911E+00 Metallicity 0.4341323E+01 Ellipticity 0.9619241E-02 Gb(Abramov) 0.1720065E+00 Vb(Abramov) -0.2202869E+00 Hb(Abramov) -0.4828044E-01 Ex_ueg -0.4607610E-01 Ec_ueg -0.6852307E-02 Delta_ex -0.5089574E-01 Delta_ec 0.1324560E-01 Delta_et -0.1716085E+00 Pxc 0.6724174E+01 Qxc -0.3842464E+01 3,-1 140 3 -1 4.270691 5.213021 11.596376 Rho 0.1650133E+00 |GRAD(Rho)| 0.2697216E-15 GRAD(Rho)x -0.2236167E-17 GRAD(Rho)y 0.2325885E-15 GRAD(Rho)z -0.1365553E-15 Laplacian 0.6478220E+00 (-1/4)Del**2(Rho)) -0.1619555E+00 Diamond 0.1451901E+01 Metallicity 0.5280669E+01 Ellipticity 0.4905743E-01 Gb(Abramov) 0.2505092E+00 Vb(Abramov) -0.3390629E+00 Hb(Abramov) -0.8855372E-01 Ex_ueg -0.6684622E-01 Ec_ueg -0.9411406E-02 Delta_ex -0.7105332E-01 Delta_ec 0.1572895E-01 Delta_et -0.2111705E+00 Pxc 0.7102682E+01 Qxc -0.4517360E+01 3,-1 141 3 -1 1.379998 4.862603 7.616116 Rho 0.3338701E+00 |GRAD(Rho)| 0.4992351E-13 GRAD(Rho)x 0.3343471E-13 GRAD(Rho)y 0.8665247E-14 GRAD(Rho)z 0.3604705E-13 Laplacian -0.1752808E+01 (-1/4)Del**2(Rho)) 0.4382020E+00 Diamond 0.6415153E+01 Metallicity -0.6316957E+01 Ellipticity 0.4641433E-03 Gb(Abramov) 0.1692159E+00 Vb(Abramov) -0.7766338E+00 Hb(Abramov) -0.6074179E+00 Ex_ueg -0.1710626E+00 Ec_ueg -0.2117038E-01 Delta_ex 0.1775827E+00 Delta_ec 0.6097085E-01 Delta_et -0.1473404E+01 Pxc 0.8080278E+01 Qxc 0.2912584E+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 59 60 61 62 63 64 73 68 133 115 112 70 69 104 100 51 101 137 67 80 64 118 125 110 106 88 86 105 87 120 103 61 65 52 126 122 141 63 77 130 72 83 53 56 99 114 113 89 96 134 140 95 123 93 129 132 46 91 92 139 138 131 97 135 90 102 66 43 59 136 1 1 2 2 3 3 3 3 3 4 5 6 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 14 14 14 14 15 15 15 15 15 16 18 18 18 18 19 20 21 21 21 22 22 22 22 26 28 28 28 31 33 33 33 37 14 18 3 8 5 6 7 30 38 28 28 14 11 12 23 30 31 10 11 13 20 31 37 18 21 22 33 15 19 21 39 33 16 17 30 32 19 29 30 32 38 28 19 30 34 37 21 22 24 25 35 23 25 26 27 33 30 31 37 37 34 35 36 40 2.133601 1.861127 2.129277 1.862678 2.049394 1.976141 1.764233 2.664442 2.009801 1.765184 1.909132 1.972389 2.175795 2.270518 1.861030 2.178854 1.984146 1.764956 2.548292 1.934056 1.908942 2.180737 2.294481 2.179146 2.548693 2.667122 2.660839 2.292969 2.559514 2.294582 0.980704 2.010074 2.011174 1.764496 2.667556 2.048821 2.180132 1.764901 2.550452 1.909375 1.933873 1.934497 1.984767 2.173641 1.863097 2.268129 2.178638 2.049112 1.765188 1.934989 1.908835 2.133499 2.010965 1.972334 1.764552 1.976487 2.545461 2.179353 2.294694 2.560740 2.128329 2.050864 1.764204 0.980570 2.133987 1.861449 2.129661 1.863007 2.049866 1.976524 1.764237 2.664477 2.010241 1.765199 1.909407 1.972760 2.176116 2.271101 1.861355 2.179175 1.984349 1.764972 2.548431 1.934409 1.909220 2.181183 2.295500 2.179476 2.548827 2.667161 2.660874 2.293986 2.566211 2.295605 0.980720 2.010515 2.011615 1.764502 2.667596 2.049288 2.180571 1.764916 2.550591 1.909654 1.934221 1.934848 1.984978 2.173959 1.863423 2.268700 2.179077 2.049580 1.765203 1.935351 1.909110 2.133888 2.011406 1.972708 1.764557 1.976870 2.545594 2.179795 2.295738 2.567445 2.128712 2.051339 1.764211 0.980581 25 23 25 23 25 23 21 29 23 20 23 23 25 27 23 25 23 20 29 25 23 28 27 26 29 29 29 27 29 27 20 23 23 21 29 25 25 20 29 23 23 23 25 25 23 27 25 25 20 24 23 25 23 23 21 23 29 25 27 29 25 25 23 16 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 O O Nb O O O O Nb Nb O O O O Nb Nb O O Nb O O Nb Nb O O O O O Nb O O O O Nb O O O O O H H -0.9628 -0.9643 2.1539 -0.8338 -0.9868 -0.9789 -0.8378 2.4054 2.2276 -0.8334 -1.1753 -0.9873 -0.9924 2.1541 2.2280 -0.9924 -0.8383 2.4064 -1.1067 -0.9867 2.2286 2.1542 -0.9628 -0.8340 -0.9925 -0.9789 -0.8384 2.2289 -0.8333 -1.1756 -1.1062 -0.9867 2.1533 -0.9646 -0.9865 -0.8377 -0.9873 -0.9925 0.3068 0.3068 1.9554 1.9553 1.8900 1.9668 1.9481 1.9451 1.9657 1.8771 1.8938 1.9669 1.9274 1.8574 1.9464 1.8899 1.8938 1.9462 1.9656 1.8766 1.9435 1.9482 1.8937 1.8898 1.9554 1.9668 1.9462 1.9451 1.9656 1.8936 1.9669 1.9275 1.9435 1.9482 1.8902 1.9552 1.9482 1.9657 1.8574 1.9463 0.6009 0.6008 4.9801 4.9818 6.1205 4.8381 5.0127 5.0087 4.8433 6.0410 6.0718 4.8375 5.2249 5.0984 5.0204 6.1205 6.0717 5.0207 4.8439 6.0408 5.1360 5.0125 6.0712 6.1204 4.9800 4.8382 5.0208 5.0086 4.8441 6.0710 4.8374 5.2251 5.1355 5.0126 6.1206 4.9822 5.0124 4.8432 5.0983 5.0205 0.0923 0.0924 0.0273 0.0273 2.8357 0.0290 0.0260 0.0252 0.0288 2.6764 2.8068 0.0290 0.0230 0.0315 0.0256 2.8355 2.8065 0.0255 0.0288 2.6762 0.0272 0.0260 2.8065 2.8355 0.0273 0.0290 0.0255 0.0252 0.0288 2.8065 0.0290 0.0231 0.0272 0.0260 2.8359 0.0273 0.0260 0.0288 0.0315 0.0256 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 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 O O Nb O O O O Nb Nb O O O O Nb Nb O O Nb O O Nb Nb O O O O O Nb O O O O Nb O O O O O H H -1.222408 -1.223650 2.975164 -1.118579 -1.264394 -1.266495 -1.124332 2.986595 2.942398 -1.118114 -1.456762 -0.880571 -1.264214 2.974622 2.942515 -1.264276 -1.125144 2.987001 -1.331776 -1.264442 2.942501 2.974658 -1.222478 -1.118693 -1.264382 -1.266460 -1.125290 2.942831 -1.117934 -1.456752 -1.331323 -1.264504 2.975044 -1.223851 -1.264181 -1.124183 -0.880444 -1.264351 0.103421 0.103231 -0.957037 -0.958064 2.293509 -0.878859 -1.033783 -1.035314 -0.884183 2.135972 2.245933 -0.878088 -0.914391 -1.148519 -1.015682 2.293005 2.245965 -1.016317 -0.885100 2.135695 -1.036180 -1.033449 2.245603 2.292890 -0.957071 -0.879014 -1.016433 -1.035399 -0.885319 2.246018 -0.877877 -0.915443 -1.035767 -1.033431 2.293325 -0.958298 -1.033774 -0.884103 -1.148084 -1.015639 0.461491 0.461211 -0.970978 -0.967143 2.329712 -0.833583 -1.091849 -1.117867 -0.820311 2.231192 2.277005 -0.833768 -0.925273 -1.115452 -1.076231 2.329755 2.277141 -1.081214 -0.821631 2.231153 -1.139821 -1.092921 2.286322 2.329651 -0.970944 -0.833718 -1.081460 -1.117921 -0.821900 2.286676 -0.833523 -0.926207 -1.139249 -1.093028 2.329586 -0.967608 -1.091750 -0.820193 -1.115289 -1.076280 0.434488 0.434432 -78.59414780 -92.98029759 -177.25664046 215.04021111 557.53265832 -444.31031315 -764.87911345 335.36240056 -887.71332606 -892.89505888 -236.0472 334.0673 -162.8896 -271.0575 -20.5551 -356.4821 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 Jan31-2021 15:18:44 Nodes: 1 Procs: 1 0 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Jan31-2021 15:18:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jan31-2021 15:18:46 Nodes: 1 Procs: 1 Jan31-2021 15:18:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan31-2021 15:18:48 Nodes: 2 Procs: 56 *** (NO TITLE) *** -4 -13.01243324 -13.03625249 -13.06204061 -13.08241100 -13.08897812 -13.09416317 -13.09760977 -13.09880570 -13.09924823 -13.09979009 -13.10004499 -13.10018613 -13.10028909 -13.10031559 -13.10036526 -13.10042824 -13.10045294 -13.10047714 GEOMETRY CONVERGED