ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:30:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 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 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:30:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.01 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:30:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.73 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 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 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 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:30:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.47 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 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:30:59 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 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.27 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 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr19-2024 11:30:59 Nodes: 1 Procs: 1 Apr19-2024 11:30:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 11:31:01 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2138.7250999999983 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2.096255 Rho 0.3189823E+03 3,-3 35 3 -3 0.658366 -4.634998 2.497128 Rho 0.3192115E+03 3,-3 36 3 -3 2.054810 -0.103885 3.438321 Rho 0.3189926E+03 3,-3 37 3 -3 0.127540 -2.104018 -3.490945 Rho 0.3189858E+03 3,-3 38 3 -3 1.370965 3.558696 1.359739 Rho 0.3189393E+03 3,-3 39 3 -3 0.768002 -4.633706 -2.505191 Rho 0.3192425E+03 3,-3 40 3 -3 4.616272 -0.659453 -2.462412 Rho 0.3192363E+03 3,-3 41 3 -3 -0.983639 4.358366 2.794965 Rho 0.3192564E+03 3,-3 42 3 -3 4.616756 -0.713203 2.446463 Rho 0.3192221E+03 3,-3 43 3 -3 -0.117716 -0.084976 -3.572480 Rho 0.1240649E+06 3,-3 44 3 -3 -0.137912 0.006186 -0.002418 Rho 0.1943377E+04 3,-3 45 3 -3 -2.031651 1.202519 0.946391 Rho 0.3829548E+00 3,-3 46 3 -3 -2.005928 1.160008 -0.929908 Rho 0.3689868E+00 3,-3 47 3 -3 -1.401141 -2.955422 -0.340587 Rho 0.4327337E+00 3,-3 48 3 -1 -1.354739 -2.987074 0.218502 Rho 0.4621380E-01 |GRAD(Rho)| 0.6846945E-14 GRAD(Rho)x 0.4502239E-15 GRAD(Rho)y 0.3347784E-15 GRAD(Rho)z 0.6823920E-14 Laplacian 0.1251966E+00 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0.2381664E-15 GRAD(Rho)z -0.4894706E-15 Laplacian 0.4030398E-01 (-1/4)Del**2(Rho)) -0.1007599E-01 Diamond 0.1321475E-02 Metallicity 0.6520424E+00 Ellipticity -0.1462894E+01 Gb(Abramov) 0.7812325E-02 Vb(Abramov) -0.5548656E-02 Hb(Abramov) 0.2263669E-02 Ex_ueg -0.1359753E-02 Ec_ueg -0.3178865E-03 Delta_ex -0.1940060E-02 Delta_ec 0.7159986E-03 Delta_et -0.4815723E-02 Pxc 0.4277481E+01 Qxc -0.2709586E+01 3,+1 51 3 +1 -0.995851 1.446174 -0.646908 Rho 0.1513795E-01 |GRAD(Rho)| 0.5806415E-13 GRAD(Rho)x -0.5411077E-13 GRAD(Rho)y -0.1263276E-13 GRAD(Rho)z -0.1684885E-13 Laplacian 0.6493865E-01 (-1/4)Del**2(Rho)) -0.1623466E-01 Diamond 0.3637093E-02 Metallicity 0.9830036E+00 Ellipticity -0.1545126E+01 Gb(Abramov) 0.1348290E-01 Vb(Abramov) -0.1073113E-01 Hb(Abramov) 0.2751765E-02 Ex_ueg -0.2765718E-02 Ec_ueg -0.6062987E-03 Delta_ex -0.3407609E-02 Delta_ec 0.8643898E-03 Delta_et -0.6841540E-02 Pxc 0.4561642E+01 Qxc -0.3942213E+01 3,+1 52 3 +1 -1.015004 1.445567 0.643571 Rho 0.1466497E-01 |GRAD(Rho)| 0.4498570E-13 GRAD(Rho)x 0.4208068E-13 GRAD(Rho)y 0.1106859E-13 GRAD(Rho)z -0.1141999E-13 Laplacian 0.6231085E-01 (-1/4)Del**2(Rho)) -0.1557771E-01 Diamond 0.3335194E-02 Metallicity 0.9716687E+00 Ellipticity -0.1539582E+01 Gb(Abramov) 0.1290787E-01 Vb(Abramov) -0.1023803E-01 Hb(Abramov) 0.2669842E-02 Ex_ueg -0.2651104E-02 Ec_ueg -0.5839499E-03 Delta_ex -0.3240857E-02 Delta_ec 0.8271793E-03 Delta_et -0.6498585E-02 Pxc 0.4539951E+01 Qxc -0.3917962E+01 3,+1 53 3 +1 -1.422680 1.122879 2.469739 Rho 0.8550809E-02 |GRAD(Rho)| 0.4155549E-15 GRAD(Rho)x 0.3841588E-15 GRAD(Rho)y -0.1808035E-16 GRAD(Rho)z -0.1574198E-15 Laplacian 0.3878688E-01 (-1/4)Del**2(Rho)) -0.9696720E-02 Diamond 0.1243201E-02 Metallicity 0.6352436E+00 Ellipticity -0.1479708E+01 Gb(Abramov) 0.7491110E-02 Vb(Abramov) -0.5285500E-02 Hb(Abramov) 0.2205610E-02 Ex_ueg -0.1291402E-02 Ec_ueg -0.3027797E-03 Delta_ex -0.1866211E-02 Delta_ec 0.7187041E-03 Delta_et -0.4764345E-02 Pxc 0.4265152E+01 Qxc -0.2596633E+01 3,+1 54 3 +3 -1.384894 2.077456 0.002738 Rho 0.8210764E-02 |GRAD(Rho)| 0.3600233E-14 GRAD(Rho)x 0.3599898E-14 GRAD(Rho)y 0.4540613E-16 GRAD(Rho)z 0.1869586E-16 Laplacian 0.3632207E-01 (-1/4)Del**2(Rho)) -0.9080518E-02 Diamond 0.6368496E-03 Metallicity 0.6339892E+00 Ellipticity -0.6768907E+00 Gb(Abramov) 0.7013170E-02 Vb(Abramov) -0.4945823E-02 Hb(Abramov) 0.2067348E-02 Ex_ueg -0.1223385E-02 Ec_ueg -0.2875984E-03 Delta_ex -0.1507878E-02 Delta_ec 0.2751596E-03 Delta_et -0.2052749E-02 Pxc 0.4253796E+01 Qxc -0.5480011E+01 3,+3 55 3 +1 -1.310080 -0.005684 1.650933 Rho 0.5707103E-02 |GRAD(Rho)| 0.8473985E-17 GRAD(Rho)x -0.2165442E-17 GRAD(Rho)y 0.2194636E-17 GRAD(Rho)z -0.7893215E-17 Laplacian 0.2172883E-01 (-1/4)Del**2(Rho)) -0.5432207E-02 Diamond 0.4487987E-03 Metallicity 0.5780114E+00 Ellipticity -0.1717398E+01 Gb(Abramov) 0.4144784E-02 Vb(Abramov) -0.2857362E-02 Hb(Abramov) 0.1287423E-02 Ex_ueg -0.7532504E-03 Ec_ueg -0.1774681E-03 Delta_ex -0.9866616E-03 Delta_ec 0.4666157E-03 Delta_et -0.2723157E-02 Pxc 0.4244427E+01 Qxc -0.2114506E+01 3,+1 56 3 +1 1.426809 0.640663 0.886181 Rho 0.7787841E-02 |GRAD(Rho)| 0.2157171E-13 GRAD(Rho)x 0.2568357E-15 GRAD(Rho)y 0.2091595E-13 GRAD(Rho)z -0.5272164E-14 Laplacian 0.3096242E-01 (-1/4)Del**2(Rho)) -0.7740604E-02 Diamond 0.7195759E-03 Metallicity 0.6809890E+00 Ellipticity -0.1381937E+01 Gb(Abramov) 0.6038947E-02 Vb(Abramov) -0.4337290E-02 Hb(Abramov) 0.1701657E-02 Ex_ueg -0.1140095E-02 Ec_ueg -0.2687897E-03 Delta_ex -0.1377348E-02 Delta_ec 0.4317363E-03 Delta_et -0.2879650E-02 Pxc 0.4241589E+01 Qxc -0.3190253E+01 3,+1 57 3 -1 0.125711 -0.290301 0.559358 Rho 0.1341165E+00 |GRAD(Rho)| 0.2683590E-12 GRAD(Rho)x -0.1077175E-12 GRAD(Rho)y 0.1003633E-12 GRAD(Rho)z -0.2243673E-12 Laplacian 0.6868036E+00 (-1/4)Del**2(Rho)) -0.1717009E+00 Diamond 0.1459605E+01 Metallicity 0.3525743E+01 Ellipticity 0.9434343E-02 Gb(Abramov) 0.2153628E+00 Vb(Abramov) -0.2590247E+00 Hb(Abramov) -0.4366192E-01 Ex_ueg -0.5070232E-01 Ec_ueg -0.7434629E-02 Delta_ex -0.7457834E-01 Delta_ec 0.2292444E-01 Delta_et -0.3099407E+00 Pxc 0.6819751E+01 Qxc -0.3253224E+01 3,-1 58 3 +1 0.146773 0.928183 1.548200 Rho 0.8837281E-02 |GRAD(Rho)| 0.1459737E-16 GRAD(Rho)x 0.2225017E-18 GRAD(Rho)y -0.9041380E-17 GRAD(Rho)z -0.1145807E-16 Laplacian 0.3528553E-01 (-1/4)Del**2(Rho)) -0.8821383E-02 Diamond 0.9333691E-03 Metallicity 0.7377021E+00 Ellipticity -0.1380043E+01 Gb(Abramov) 0.6965514E-02 Vb(Abramov) -0.5109645E-02 Hb(Abramov) 0.1855869E-02 Ex_ueg -0.1349408E-02 Ec_ueg -0.3156092E-03 Delta_ex -0.1602887E-02 Delta_ec 0.4603656E-03 Delta_et -0.3197783E-02 Pxc 0.4275566E+01 Qxc -0.3481769E+01 3,+1 59 3 -1 0.208324 -0.403972 2.423401 Rho 0.5210624E-01 |GRAD(Rho)| 0.1545538E-12 GRAD(Rho)x 0.7272615E-14 GRAD(Rho)y 0.1192263E-12 GRAD(Rho)z -0.9807689E-13 Laplacian 0.1944335E+00 (-1/4)Del**2(Rho)) -0.4860839E-01 Diamond 0.1023760E+00 Metallicity 0.2576271E+01 Ellipticity 0.8322963E-02 Gb(Abramov) 0.5327698E-01 Vb(Abramov) -0.5794558E-01 Hb(Abramov) -0.4668597E-02 Ex_ueg -0.1437379E-01 Ec_ueg -0.2531625E-02 Delta_ex -0.1609523E-01 Delta_ec 0.5655026E-02 Delta_et -0.6023111E-01 Pxc 0.5677693E+01 Qxc -0.2846182E+01 3,-1 60 3 -1 -0.052910 0.024798 4.516762 Rho 0.2264267E+00 |GRAD(Rho)| 0.6234349E-15 GRAD(Rho)x -0.1874992E-16 GRAD(Rho)y -0.1238023E-15 GRAD(Rho)z -0.6107311E-15 Laplacian 0.8468834E+00 (-1/4)Del**2(Rho)) -0.2117209E+00 Diamond 0.2788447E+01 Metallicity 0.6844402E+01 Ellipticity 0.1997435E-01 Gb(Abramov) 0.3826643E+00 Vb(Abramov) -0.5536078E+00 Hb(Abramov) -0.1709435E+00 Ex_ueg -0.1019268E+00 Ec_ueg -0.1350588E-01 Delta_ex -0.1007583E+00 Delta_ec 0.1898767E-01 Delta_et -0.2622019E+00 Pxc 0.7546850E+01 Qxc -0.5306510E+01 3,-1 61 3 -1 -0.100269 0.022119 -4.504004 Rho 0.2158161E+00 |GRAD(Rho)| 0.1077483E-15 GRAD(Rho)x -0.2832478E-17 GRAD(Rho)y -0.6228741E-16 GRAD(Rho)z 0.8787459E-16 Laplacian 0.7994394E+00 (-1/4)Del**2(Rho)) -0.1998598E+00 Diamond 0.2491801E+01 Metallicity 0.6693201E+01 Ellipticity 0.1806141E-01 Gb(Abramov) 0.3561903E+00 Vb(Abramov) -0.5125207E+00 Hb(Abramov) -0.1563304E+00 Ex_ueg -0.9560855E-01 Ec_ueg -0.1278339E-01 Delta_ex -0.9398379E-01 Delta_ec 0.1825075E-01 Delta_et -0.2516737E+00 Pxc 0.7479123E+01 Qxc -0.5149587E+01 3,-1 62 3 -1 1.012664 -0.131194 -3.505016 Rho 0.7763076E-01 |GRAD(Rho)| 0.2965757E-13 GRAD(Rho)x -0.2898644E-13 GRAD(Rho)y 0.2506898E-14 GRAD(Rho)z -0.5750938E-14 Laplacian 0.3135529E+00 (-1/4)Del**2(Rho)) -0.7838823E-01 Diamond 0.2842376E+00 Metallicity 0.3104741E+01 Ellipticity 0.1034027E-01 Gb(Abramov) 0.9282135E-01 Vb(Abramov) -0.1072545E+00 Hb(Abramov) -0.1443311E-01 Ex_ueg -0.2445852E-01 Ec_ueg -0.3991290E-02 Delta_ex -0.2876713E-01 Delta_ec 0.9103489E-02 Delta_et -0.1070493E+00 Pxc 0.6127974E+01 Qxc -0.3160012E+01 3,-1 63 3 -1 0.215596 -0.382653 -2.421049 Rho 0.4610458E-01 |GRAD(Rho)| 0.1909260E-15 GRAD(Rho)x 0.6000530E-16 GRAD(Rho)y -0.3135398E-16 GRAD(Rho)z 0.1785190E-15 Laplacian 0.1728078E+00 (-1/4)Del**2(Rho)) -0.4320194E-01 Diamond 0.7895787E-01 Metallicity 0.2363869E+01 Ellipticity 0.1119670E-01 Gb(Abramov) 0.4582191E-01 Vb(Abramov) -0.4844188E-01 Hb(Abramov) -0.2619971E-02 Ex_ueg -0.1220985E-01 Ec_ueg -0.2200708E-02 Delta_ex -0.1396168E-01 Delta_ec 0.5195186E-02 Delta_et -0.5363643E-01 Pxc 0.5548147E+01 Qxc -0.2687426E+01 3,-1 64 3 +1 0.158081 0.943828 -1.551508 Rho 0.8646476E-02 |GRAD(Rho)| 0.7518740E-17 GRAD(Rho)x 0.7323268E-18 GRAD(Rho)y 0.3871106E-18 GRAD(Rho)z -0.7472971E-17 Laplacian 0.3410397E-01 (-1/4)Del**2(Rho)) -0.8525991E-02 Diamond 0.8750378E-03 Metallicity 0.7359927E+00 Ellipticity -0.1383041E+01 Gb(Abramov) 0.6729839E-02 Vb(Abramov) -0.4933686E-02 Hb(Abramov) 0.1796153E-02 Ex_ueg -0.1310702E-02 Ec_ueg -0.3070601E-03 Delta_ex -0.1540286E-02 Delta_ec 0.4444698E-03 Delta_et -0.3070880E-02 Pxc 0.4268552E+01 Qxc -0.3465447E+01 3,+1 65 3 +3 -0.984106 0.618135 1.731536 Rho 0.4865703E-02 |GRAD(Rho)| 0.6662929E-15 GRAD(Rho)x 0.4013922E-15 GRAD(Rho)y 0.4833349E-15 GRAD(Rho)z -0.2218512E-15 Laplacian 0.1930191E-01 (-1/4)Del**2(Rho)) -0.4825478E-02 Diamond 0.1561186E-03 Metallicity 0.4987951E+00 Ellipticity -0.5788911E+00 Gb(Abramov) 0.3618139E-02 Vb(Abramov) -0.2410801E-02 Hb(Abramov) 0.1207339E-02 Ex_ueg -0.6089466E-03 Ec_ueg -0.1411380E-03 Delta_ex -0.6871363E-03 Delta_ec 0.1301724E-03 Delta_et -0.8948550E-03 Pxc 0.4314546E+01 Qxc -0.5278664E+01 3,+3 66 3 -1 0.146485 -0.284802 -0.555745 Rho 0.1351970E+00 |GRAD(Rho)| 0.6737353E-15 GRAD(Rho)x -0.7670428E-16 GRAD(Rho)y 0.3397380E-15 GRAD(Rho)z 0.5767268E-15 Laplacian 0.6948289E+00 (-1/4)Del**2(Rho)) -0.1737072E+00 Diamond 0.1488135E+01 Metallicity 0.3531944E+01 Ellipticity 0.8403600E-02 Gb(Abramov) 0.2180588E+00 Vb(Abramov) -0.2624105E+00 Hb(Abramov) -0.4435162E-01 Ex_ueg -0.5124772E-01 Ec_ueg -0.7502754E-02 Delta_ex -0.7555568E-01 Delta_ec 0.2309410E-01 Delta_et -0.3126532E+00 Pxc 0.6830521E+01 Qxc -0.3271644E+01 3,-1 67 3 -1 1.038741 -0.111657 3.485331 Rho 0.8721978E-01 |GRAD(Rho)| 0.3979982E-15 GRAD(Rho)x -0.3964216E-15 GRAD(Rho)y -0.1636951E-17 GRAD(Rho)z 0.3535304E-16 Laplacian 0.3512224E+00 (-1/4)Del**2(Rho)) -0.8780559E-01 Diamond 0.3671037E+00 Metallicity 0.3365550E+01 Ellipticity 0.1015286E-01 Gb(Abramov) 0.1077894E+00 Vb(Abramov) -0.1277732E+00 Hb(Abramov) -0.1998382E-01 Ex_ueg -0.2856747E-01 Ec_ueg -0.4557611E-02 Delta_ex -0.3309869E-01 Delta_ec 0.9969737E-02 Delta_et -0.1202805E+00 Pxc 0.6268078E+01 Qxc -0.3319916E+01 3,-1 68 3 +1 0.774342 2.580254 0.717727 Rho 0.3012280E-01 |GRAD(Rho)| 0.3073992E-14 GRAD(Rho)x -0.2334804E-14 GRAD(Rho)y 0.1857571E-14 GRAD(Rho)z -0.7399625E-15 Laplacian 0.1171832E+00 (-1/4)Del**2(Rho)) -0.2929579E-01 Diamond 0.1909667E-01 Metallicity 0.1714906E+01 Ellipticity -0.4272889E+01 Gb(Abramov) 0.2790378E-01 Vb(Abramov) -0.2651177E-01 Hb(Abramov) 0.1392010E-02 Ex_ueg -0.6922222E-02 Ec_ueg -0.1349943E-02 Delta_ex -0.7601746E-02 Delta_ec 0.1880102E-02 Delta_et -0.1736684E-01 Pxc 0.5127788E+01 Qxc -0.4043263E+01 3,+1 69 3 +3 1.153473 1.056358 1.673538 Rho 0.4561738E-02 |GRAD(Rho)| 0.5461050E-17 GRAD(Rho)x -0.3879522E-17 GRAD(Rho)y 0.3842492E-17 GRAD(Rho)z -0.8732931E-19 Laplacian 0.1901564E-01 (-1/4)Del**2(Rho)) -0.4753910E-02 Diamond 0.1605637E-03 Metallicity 0.4546943E+00 Ellipticity -0.3443317E+00 Gb(Abramov) 0.3529536E-02 Vb(Abramov) -0.2305162E-02 Hb(Abramov) 0.1224374E-02 Ex_ueg -0.5587603E-03 Ec_ueg -0.1281016E-03 Delta_ex -0.6860909E-03 Delta_ec 0.1651513E-03 Delta_et -0.1049426E-02 Pxc 0.4361851E+01 Qxc -0.4154316E+01 3,+3 70 3 +3 -0.932137 0.623745 -1.738392 Rho 0.5003175E-02 |GRAD(Rho)| 0.5505220E-16 GRAD(Rho)x -0.1187103E-17 GRAD(Rho)y 0.2392278E-16 GRAD(Rho)z -0.4956850E-16 Laplacian 0.1985848E-01 (-1/4)Del**2(Rho)) -0.4964621E-02 Diamond 0.1616024E-03 Metallicity 0.5078592E+00 Ellipticity -0.5598269E+00 Gb(Abramov) 0.3729969E-02 Vb(Abramov) -0.2495316E-02 Hb(Abramov) 0.1234652E-02 Ex_ueg -0.6319936E-03 Ec_ueg -0.1470495E-03 Delta_ex -0.7073741E-03 Delta_ec 0.1252513E-03 Delta_et -0.8825170E-03 Pxc 0.4297831E+01 Qxc -0.5647640E+01 3,+3 71 3 -1 0.010901 0.861090 3.223145 Rho 0.1324366E+00 |GRAD(Rho)| 0.1825543E-13 GRAD(Rho)x -0.1310960E-14 GRAD(Rho)y -0.1661925E-13 GRAD(Rho)z 0.7439280E-14 Laplacian 0.5475990E+00 (-1/4)Del**2(Rho)) -0.1368997E+00 Diamond 0.9655934E+00 Metallicity 0.4330095E+01 Ellipticity 0.2010998E-02 Gb(Abramov) 0.1900647E+00 Vb(Abramov) -0.2432296E+00 Hb(Abramov) -0.5316490E-01 Ex_ueg -0.4985736E-01 Ec_ueg -0.7328873E-02 Delta_ex -0.5716705E-01 Delta_ec 0.1453416E-01 Delta_et -0.1903158E+00 Pxc 0.6802868E+01 Qxc -0.3933289E+01 3,-1 72 3 -1 -0.002229 0.868345 -3.231537 Rho 0.1345876E+00 |GRAD(Rho)| 0.5451981E-15 GRAD(Rho)x 0.5932958E-16 GRAD(Rho)y 0.5391737E-15 GRAD(Rho)z 0.5488773E-16 Laplacian 0.5503343E+00 (-1/4)Del**2(Rho)) -0.1375836E+00 Diamond 0.9741795E+00 Metallicity 0.4425833E+01 Ellipticity 0.1242790E-01 Gb(Abramov) 0.1932094E+00 Vb(Abramov) -0.2488352E+00 Hb(Abramov) -0.5562579E-01 Ex_ueg -0.5093994E-01 Ec_ueg -0.7464324E-02 Delta_ex -0.5750129E-01 Delta_ec 0.1423817E-01 Delta_et -0.1863205E+00 Pxc 0.6824456E+01 Qxc -0.4038531E+01 3,-1 73 3 -1 0.019494 -1.140335 -3.510026 Rho 0.1079883E+00 |GRAD(Rho)| 0.4154935E-16 GRAD(Rho)x 0.3791319E-17 GRAD(Rho)y 0.2108096E-16 GRAD(Rho)z -0.3560291E-16 Laplacian 0.4098850E+00 (-1/4)Del**2(Rho)) -0.1024712E+00 Diamond 0.5634763E+00 Metallicity 0.4116980E+01 Ellipticity 0.2589867E-01 Gb(Abramov) 0.1386262E+00 Vb(Abramov) -0.1747811E+00 Hb(Abramov) -0.3615492E-01 Ex_ueg -0.3797989E-01 Ec_ueg -0.5811442E-02 Delta_ex -0.4073433E-01 Delta_ec 0.1135123E-01 Delta_et -0.1432810E+00 Pxc 0.6535365E+01 Qxc -0.3588540E+01 3,-1 74 3 +3 1.534821 -1.594412 0.029347 Rho 0.4743088E-02 |GRAD(Rho)| 0.7961829E-17 GRAD(Rho)x -0.5784123E-17 GRAD(Rho)y -0.3873025E-17 GRAD(Rho)z 0.3864495E-17 Laplacian 0.1984164E-01 (-1/4)Del**2(Rho)) -0.4960410E-02 Diamond 0.1705088E-03 Metallicity 0.4650193E+00 Ellipticity -0.2842974E+00 Gb(Abramov) 0.3691387E-02 Vb(Abramov) -0.2422365E-02 Hb(Abramov) 0.1269022E-02 Ex_ueg -0.5885725E-03 Ec_ueg -0.1358736E-03 Delta_ex -0.7170115E-03 Delta_ec 0.1614008E-03 Delta_et -0.1051135E-02 Pxc 0.4331764E+01 Qxc -0.4442428E+01 3,+3 75 3 +3 1.329989 -1.378971 -2.745763 Rho 0.1202806E-01 |GRAD(Rho)| 0.3501089E-16 GRAD(Rho)x -0.1367052E-16 GRAD(Rho)y 0.3031057E-17 GRAD(Rho)z 0.3208882E-16 Laplacian 0.5359582E-01 (-1/4)Del**2(Rho)) -0.1339896E-01 Diamond 0.1395381E-02 Metallicity 0.8118484E+00 Ellipticity -0.8895725E+00 Gb(Abramov) 0.1074562E-01 Vb(Abramov) -0.8092292E-02 Hb(Abramov) 0.2653332E-02 Ex_ueg -0.2035382E-02 Ec_ueg -0.4608645E-03 Delta_ex -0.2417414E-02 Delta_ec 0.3052374E-03 Delta_et -0.2589745E-02 Pxc 0.4416442E+01 Qxc -0.7919782E+01 3,+3 76 3 +1 1.554144 -1.463466 -1.716465 Rho 0.2563630E-01 |GRAD(Rho)| 0.1412548E-16 GRAD(Rho)x -0.9907419E-17 GRAD(Rho)y 0.9848086E-17 GRAD(Rho)z 0.2094626E-17 Laplacian 0.9417422E-01 (-1/4)Del**2(Rho)) -0.2354356E-01 Diamond 0.1175614E-01 Metallicity 0.1630948E+01 Ellipticity -0.3260121E+01 Gb(Abramov) 0.2209542E-01 Vb(Abramov) -0.2064729E-01 Hb(Abramov) 0.1448135E-02 Ex_ueg -0.5582887E-02 Ec_ueg -0.1120804E-02 Delta_ex -0.5792165E-02 Delta_ec 0.1411588E-02 Delta_et -0.1257693E-01 Pxc 0.4981145E+01 Qxc -0.4103296E+01 3,+1 77 3 +1 1.419120 -1.595858 1.720016 Rho 0.2460780E-01 |GRAD(Rho)| 0.5079666E-16 GRAD(Rho)x 0.3455802E-16 GRAD(Rho)y -0.3578054E-16 GRAD(Rho)z 0.1028572E-16 Laplacian 0.9116467E-01 (-1/4)Del**2(Rho)) -0.2279117E-01 Diamond 0.1127921E-01 Metallicity 0.1573649E+01 Ellipticity -0.3696355E+01 Gb(Abramov) 0.2117166E-01 Vb(Abramov) -0.1955216E-01 Hb(Abramov) 0.1619506E-02 Ex_ueg -0.5286263E-02 Ec_ueg -0.1068988E-02 Delta_ex -0.5603095E-02 Delta_ec 0.1470276E-02 Delta_et -0.1294688E-01 Pxc 0.4945111E+01 Qxc -0.3810914E+01 3,+1 78 3 +3 1.335132 -1.389415 2.727739 Rho 0.1205325E-01 |GRAD(Rho)| 0.7171914E-13 GRAD(Rho)x 0.3286131E-13 GRAD(Rho)y 0.5704767E-13 GRAD(Rho)z 0.2844878E-13 Laplacian 0.5371269E-01 (-1/4)Del**2(Rho)) -0.1342817E-01 Diamond 0.1372737E-02 Metallicity 0.8129116E+00 Ellipticity -0.8762632E+00 Gb(Abramov) 0.1077143E-01 Vb(Abramov) -0.8114696E-02 Hb(Abramov) 0.2656738E-02 Ex_ueg -0.2041067E-02 Ec_ueg -0.4620278E-03 Delta_ex -0.2415592E-02 Delta_ec 0.2906358E-03 Delta_et -0.2493332E-02 Pxc 0.4417629E+01 Qxc -0.8311407E+01 3,+3 79 3 +1 1.389561 -1.435435 2.820687 Rho 0.1207215E-01 |GRAD(Rho)| 0.9175140E-15 GRAD(Rho)x -0.5053738E-15 GRAD(Rho)y 0.4964073E-16 GRAD(Rho)z -0.7641761E-15 Laplacian 0.5429944E-01 (-1/4)Del**2(Rho)) -0.1357486E-01 Diamond 0.1663535E-02 Metallicity 0.8062292E+00 Ellipticity -0.1094775E+01 Gb(Abramov) 0.1087398E-01 Vb(Abramov) -0.8173103E-02 Hb(Abramov) 0.2700879E-02 Ex_ueg -0.2045334E-02 Ec_ueg -0.4629005E-03 Delta_ex -0.2521282E-02 Delta_ec 0.4334242E-03 Delta_et -0.3462607E-02 Pxc 0.4418518E+01 Qxc -0.5817123E+01 3,+1 80 3 +1 1.511851 1.220175 -2.274789 Rho 0.5676836E-02 |GRAD(Rho)| 0.1263719E-16 GRAD(Rho)x 0.7218012E-17 GRAD(Rho)y 0.2096212E-17 GRAD(Rho)z 0.1015898E-16 Laplacian 0.2355186E-01 (-1/4)Del**2(Rho)) -0.5887965E-02 Diamond 0.5723668E-03 Metallicity 0.5285652E+00 Ellipticity -0.2014901E+01 Gb(Abramov) 0.4444005E-02 Vb(Abramov) -0.3000046E-02 Hb(Abramov) 0.1443959E-02 Ex_ueg -0.7479287E-03 Ec_ueg -0.1761551E-03 Delta_ex -0.1138266E-02 Delta_ec 0.6308877E-03 Delta_et -0.3603277E-02 Pxc 0.4245853E+01 Qxc -0.1804230E+01 3,+1 81 3 +1 1.081158 -0.378864 -2.527027 Rho 0.2399357E-01 |GRAD(Rho)| 0.2165453E-16 GRAD(Rho)x -0.1642523E-17 GRAD(Rho)y 0.8258617E-17 GRAD(Rho)z -0.1995034E-16 Laplacian 0.8964503E-01 (-1/4)Del**2(Rho)) -0.2241126E-01 Diamond 0.9862584E-02 Metallicity 0.1534306E+01 Ellipticity -0.2548948E+01 Gb(Abramov) 0.2067179E-01 Vb(Abramov) -0.1893233E-01 Hb(Abramov) 0.1739466E-02 Ex_ueg -0.5111068E-02 Ec_ueg -0.1038177E-02 Delta_ex -0.5375011E-02 Delta_ec 0.1271874E-02 Delta_et -0.1117934E-01 Pxc 0.4923119E+01 Qxc -0.4226057E+01 3,+1 82 3 -1 1.720249 -0.618788 -1.602759 Rho 0.4120895E-01 |GRAD(Rho)| 0.2967594E-16 GRAD(Rho)x -0.2740363E-16 GRAD(Rho)y 0.1227933E-18 GRAD(Rho)z 0.1138804E-16 Laplacian 0.1510163E+00 (-1/4)Del**2(Rho)) -0.3775406E-01 Diamond 0.5634527E-01 Metallicity 0.2243410E+01 Ellipticity 0.3240986E-01 Gb(Abramov) 0.3928569E-01 Vb(Abramov) -0.4081731E-01 Hb(Abramov) -0.1531622E-02 Ex_ueg -0.1051253E-01 Ec_ueg -0.1935035E-02 Delta_ex -0.1170377E-01 Delta_ec 0.4255757E-02 Delta_et -0.4260131E-01 Pxc 0.5432733E+01 Qxc -0.2750104E+01 3,-1 83 3 +1 1.576880 -0.664891 0.030897 Rho 0.8189705E-02 |GRAD(Rho)| 0.1988665E-16 GRAD(Rho)x -0.1875536E-16 GRAD(Rho)y 0.6184836E-17 GRAD(Rho)z 0.2337334E-17 Laplacian 0.3230496E-01 (-1/4)Del**2(Rho)) -0.8076239E-02 Diamond 0.8153376E-03 Metallicity 0.7097811E+00 Ellipticity -0.1423559E+01 Gb(Abramov) 0.6339553E-02 Vb(Abramov) -0.4602867E-02 Hb(Abramov) 0.1736686E-02 Ex_ueg -0.1219203E-02 Ec_ueg -0.2866599E-03 Delta_ex -0.1460840E-02 Delta_ec 0.4601793E-03 Delta_et -0.3101343E-02 Pxc 0.4253134E+01 Qxc -0.3174502E+01 3,+1 84 3 -1 1.693439 -0.677016 1.609588 Rho 0.3833453E-01 |GRAD(Rho)| 0.5422485E-15 GRAD(Rho)x 0.5292588E-15 GRAD(Rho)y 0.6662738E-17 GRAD(Rho)z 0.1177887E-15 Laplacian 0.1405402E+00 (-1/4)Del**2(Rho)) -0.3513505E-01 Diamond 0.4722056E-01 Metallicity 0.2136959E+01 Ellipticity 0.2804471E-01 Gb(Abramov) 0.3593706E-01 Vb(Abramov) -0.3673907E-01 Hb(Abramov) -0.8020107E-03 Ex_ueg -0.9546377E-02 Ec_ueg -0.1781003E-02 Delta_ex -0.1067778E-01 Delta_ec 0.3929347E-02 Delta_et -0.3858146E-01 Pxc 0.5360112E+01 Qxc -0.2717443E+01 3,-1 85 3 +1 1.185900 -0.396701 2.437883 Rho 0.2509021E-01 |GRAD(Rho)| 0.4369239E-16 GRAD(Rho)x 0.4241750E-16 GRAD(Rho)y 0.5908853E-17 GRAD(Rho)z 0.8652516E-17 Laplacian 0.9531366E-01 (-1/4)Del**2(Rho)) -0.2382841E-01 Diamond 0.1238094E-01 Metallicity 0.1554647E+01 Ellipticity -0.3909978E+01 Gb(Abramov) 0.2205974E-01 Vb(Abramov) -0.2029106E-01 Hb(Abramov) 0.1768675E-02 Ex_ueg -0.5424888E-02 Ec_ueg -0.1093257E-02 Delta_ex -0.5917812E-02 Delta_ec 0.1589034E-02 Delta_et -0.1404557E-01 Pxc 0.4962134E+01 Qxc -0.3724157E+01 3,+1 86 3 +1 1.505426 1.271449 2.210161 Rho 0.5463147E-02 |GRAD(Rho)| 0.7989442E-17 GRAD(Rho)x -0.6234592E-17 GRAD(Rho)y 0.4889764E-17 GRAD(Rho)z -0.1025306E-17 Laplacian 0.2245643E-01 (-1/4)Del**2(Rho)) -0.5614107E-02 Diamond 0.5422999E-03 Metallicity 0.5200087E+00 Ellipticity -0.2254901E+01 Gb(Abramov) 0.4229302E-02 Vb(Abramov) -0.2844497E-02 Hb(Abramov) 0.1384805E-02 Ex_ueg -0.7106279E-03 Ec_ueg -0.1668980E-03 Delta_ex -0.1096583E-02 Delta_ec 0.6369619E-03 Delta_et -0.3580481E-02 Pxc 0.4257856E+01 Qxc -0.1721584E+01 3,+1 87 3 -1 -0.394503 -3.006809 -1.569964 Rho 0.1436571E+00 |GRAD(Rho)| 0.1979772E-14 GRAD(Rho)x 0.1046906E-14 GRAD(Rho)y -0.1250967E-14 GRAD(Rho)z -0.1121858E-14 Laplacian 0.5425343E+00 (-1/4)Del**2(Rho)) -0.1356336E+00 Diamond 0.1063250E+01 Metallicity 0.5004926E+01 Ellipticity 0.1087245E+00 Gb(Abramov) 0.2035617E+00 Vb(Abramov) -0.2714898E+00 Hb(Abramov) -0.6792813E-01 Ex_ueg -0.5556753E-01 Ec_ueg -0.8038719E-02 Delta_ex -0.5785409E-01 Delta_ec 0.1427857E-01 Delta_et -0.1896986E+00 Pxc 0.6912485E+01 Qxc -0.4051812E+01 3,-1 88 3 -1 1.571206 -2.685331 -1.987316 Rho 0.1389166E+00 |GRAD(Rho)| 0.1363749E-14 GRAD(Rho)x 0.1194953E-14 GRAD(Rho)y -0.3229703E-15 GRAD(Rho)z -0.5723520E-15 Laplacian 0.5556678E+00 (-1/4)Del**2(Rho)) -0.1389170E+00 Diamond 0.1028981E+01 Metallicity 0.4620847E+01 Ellipticity 0.4462034E-01 Gb(Abramov) 0.1995970E+00 Vb(Abramov) -0.2602770E+00 Hb(Abramov) -0.6068002E-01 Ex_ueg -0.5313622E-01 Ec_ueg -0.7737838E-02 Delta_ex -0.5858694E-01 Delta_ec 0.1440848E-01 Delta_et -0.1897593E+00 Pxc 0.6867063E+01 Qxc -0.4066142E+01 3,-1 89 3 +1 2.025229 -2.054017 -0.218354 Rho 0.5866499E-02 |GRAD(Rho)| 0.1953778E-16 GRAD(Rho)x 0.1265977E-16 GRAD(Rho)y 0.1442077E-16 GRAD(Rho)z 0.3673727E-17 Laplacian 0.2453295E-01 (-1/4)Del**2(Rho)) -0.6133236E-02 Diamond 0.7003954E-03 Metallicity 0.5359962E+00 Ellipticity -0.3381880E+01 Gb(Abramov) 0.4636723E-02 Vb(Abramov) -0.3140209E-02 Hb(Abramov) 0.1496514E-02 Ex_ueg -0.7814305E-03 Ec_ueg -0.1843903E-03 Delta_ex -0.1251732E-02 Delta_ec 0.7605852E-03 Delta_et -0.4338086E-02 Pxc 0.4237916E+01 Qxc -0.1645748E+01 3,+1 90 3 +1 2.030846 -2.064365 0.239943 Rho 0.5828122E-02 |GRAD(Rho)| 0.6003354E-17 GRAD(Rho)x -0.1221779E-17 GRAD(Rho)y -0.5852300E-17 GRAD(Rho)z 0.5459855E-18 Laplacian 0.2427480E-01 (-1/4)Del**2(Rho)) -0.6068700E-02 Diamond 0.6564768E-03 Metallicity 0.5358031E+00 Ellipticity -0.2590100E+01 Gb(Abramov) 0.4587738E-02 Vb(Abramov) -0.3106776E-02 Hb(Abramov) 0.1480962E-02 Ex_ueg -0.7746221E-03 Ec_ueg -0.1827225E-03 Delta_ex -0.1213895E-02 Delta_ec 0.7114242E-03 Delta_et -0.4066303E-02 Pxc 0.4239336E+01 Qxc -0.1706289E+01 3,+1 91 3 -1 1.464029 -2.697230 1.973482 Rho 0.9118917E-01 |GRAD(Rho)| 0.4611225E-14 GRAD(Rho)x -0.1268408E-14 GRAD(Rho)y 0.4289351E-14 GRAD(Rho)z -0.1120717E-14 Laplacian 0.3636925E+00 (-1/4)Del**2(Rho)) -0.9092313E-01 Diamond 0.4014869E+00 Metallicity 0.3500399E+01 Ellipticity 0.6403505E-02 Gb(Abramov) 0.1136600E+00 Vb(Abramov) -0.1363968E+00 Hb(Abramov) -0.2273683E-01 Ex_ueg -0.3031396E-01 Ec_ueg -0.4794489E-02 Delta_ex -0.3463292E-01 Delta_ec 0.1023737E-01 Delta_et -0.1246832E+00 Pxc 0.6322668E+01 Qxc -0.3382991E+01 3,-1 92 3 +1 1.436353 0.691400 -0.883316 Rho 0.7865743E-02 |GRAD(Rho)| 0.6624013E-17 GRAD(Rho)x 0.5737754E-17 GRAD(Rho)y 0.3304876E-17 GRAD(Rho)z 0.1830687E-18 Laplacian 0.3129622E-01 (-1/4)Del**2(Rho)) -0.7824055E-02 Diamond 0.7167603E-03 Metallicity 0.6849953E+00 Ellipticity -0.1357054E+01 Gb(Abramov) 0.6109276E-02 Vb(Abramov) -0.4394498E-02 Hb(Abramov) 0.1714778E-02 Ex_ueg -0.1155327E-02 Ec_ueg -0.2722481E-03 Delta_ex -0.1385283E-02 Delta_ec 0.4178198E-03 Delta_et -0.2809617E-02 Pxc 0.4243653E+01 Qxc -0.3315504E+01 3,+1 93 3 -1 1.849622 3.072277 -0.711028 Rho 0.1288046E+00 |GRAD(Rho)| 0.1206014E-12 GRAD(Rho)x -0.3126311E-14 GRAD(Rho)y -0.9555867E-14 GRAD(Rho)z 0.1201816E-12 Laplacian 0.5068803E+00 (-1/4)Del**2(Rho)) -0.1267201E+00 Diamond 0.8574827E+00 Metallicity 0.4466083E+01 Ellipticity 0.4264383E-01 Gb(Abramov) 0.1788038E+00 Vb(Abramov) -0.2308874E+00 Hb(Abramov) -0.5208369E-01 Ex_ueg -0.4804264E-01 Ec_ueg -0.7100848E-02 Delta_ex -0.5247883E-01 Delta_ec 0.1339138E-01 Delta_et -0.1742768E+00 Pxc 0.6765761E+01 Qxc -0.3918853E+01 3,-1 94 3 -1 3.183116 3.128525 0.013654 Rho 0.2316713E+00 |GRAD(Rho)| 0.3903587E-15 GRAD(Rho)x 0.5854692E-17 GRAD(Rho)y 0.3903128E-15 GRAD(Rho)z -0.1246409E-17 Laplacian 0.8791287E+00 (-1/4)Del**2(Rho)) -0.2197822E+00 Diamond 0.2959079E+01 Metallicity 0.6849851E+01 Ellipticity 0.3633173E-02 Gb(Abramov) 0.3974340E+00 Vb(Abramov) -0.5750858E+00 Hb(Abramov) -0.1776518E+00 Ex_ueg -0.1050868E+00 Ec_ueg -0.1386528E-01 Delta_ex -0.1051274E+00 Delta_ec 0.1941662E-01 Delta_et -0.2677134E+00 Pxc 0.7579134E+01 Qxc -0.5414300E+01 3,-1 95 3 -1 1.849114 3.083360 0.723719 Rho 0.1345299E+00 |GRAD(Rho)| 0.2363291E-15 GRAD(Rho)x 0.1721578E-15 GRAD(Rho)y 0.1347799E-16 GRAD(Rho)z 0.1613428E-15 Laplacian 0.5278983E+00 (-1/4)Del**2(Rho)) -0.1319746E+00 Diamond 0.9428239E+00 Metallicity 0.4610638E+01 Ellipticity 0.4953256E-01 Gb(Abramov) 0.1893976E+00 Vb(Abramov) -0.2468205E+00 Hb(Abramov) -0.5742297E-01 Ex_ueg -0.5091084E-01 Ec_ueg -0.7460687E-02 Delta_ex -0.5525317E-01 Delta_ec 0.1384092E-01 Delta_et -0.1814694E+00 Pxc 0.6823880E+01 Qxc -0.3992016E+01 3,-1 96 3 +3 1.774462 0.321291 -0.002268 Rho 0.4680001E-02 |GRAD(Rho)| 0.4040542E-17 GRAD(Rho)x -0.3135838E-17 GRAD(Rho)y 0.1210429E-18 GRAD(Rho)z -0.2545161E-17 Laplacian 0.1852643E-01 (-1/4)Del**2(Rho)) -0.4631606E-02 Diamond 0.1328549E-03 Metallicity 0.4870401E+00 Ellipticity -0.4029298E+00 Gb(Abramov) 0.3463701E-02 Vb(Abramov) -0.2295795E-02 Hb(Abramov) 0.1167906E-02 Ex_ueg -0.5781577E-03 Ec_ueg -0.1331680E-03 Delta_ex -0.6433410E-03 Delta_ec 0.1081883E-03 Delta_et -0.7694078E-03 Pxc 0.4341565E+01 Qxc -0.5946495E+01 3,+3 97 3 +1 -1.667922 2.421442 -0.001986 Rho 0.8680513E-02 |GRAD(Rho)| 0.1054231E-16 GRAD(Rho)x 0.2522516E-17 GRAD(Rho)y -0.1725110E-17 GRAD(Rho)z 0.1008966E-16 Laplacian 0.3817415E-01 (-1/4)Del**2(Rho)) -0.9543539E-02 Diamond 0.1143045E-02 Metallicity 0.6618396E+00 Ellipticity -0.1375357E+01 Gb(Abramov) 0.7415074E-02 Vb(Abramov) -0.5286610E-02 Hb(Abramov) 0.2128464E-02 Ex_ueg -0.1317586E-02 Ec_ueg -0.3085840E-03 Delta_ex -0.1796304E-02 Delta_ec 0.6232986E-03 Delta_et -0.4200666E-02 Pxc 0.4269781E+01 Qxc -0.2881931E+01 3,+1 98 3 -1 -1.027091 -0.160572 -3.369382 Rho 0.2187325E+00 |GRAD(Rho)| 0.1819694E-13 GRAD(Rho)x 0.1387681E-13 GRAD(Rho)y -0.1145602E-13 GRAD(Rho)z -0.2705979E-14 Laplacian 0.8466514E+00 (-1/4)Del**2(Rho)) -0.2116629E+00 Diamond 0.2649835E+01 Metallicity 0.6462949E+01 Ellipticity 0.1968191E-01 Gb(Abramov) 0.3691029E+00 Vb(Abramov) -0.5265430E+00 Hb(Abramov) -0.1574401E+00 Ex_ueg -0.9733510E-01 Ec_ueg -0.1298136E-01 Delta_ex -0.9968635E-01 Delta_ec 0.1891029E-01 Delta_et -0.2596315E+00 Pxc 0.7498069E+01 Qxc -0.5271540E+01 3,-1 99 3 +1 -1.225018 -0.051948 -1.656496 Rho 0.6102892E-02 |GRAD(Rho)| 0.8724179E-17 GRAD(Rho)x 0.2657993E-17 GRAD(Rho)y -0.2225208E-17 GRAD(Rho)z 0.8005924E-17 Laplacian 0.2350327E-01 (-1/4)Del**2(Rho)) -0.5875817E-02 Diamond 0.4991209E-03 Metallicity 0.5975547E+00 Ellipticity -0.1607382E+01 Gb(Abramov) 0.4502398E-02 Vb(Abramov) -0.3128980E-02 Hb(Abramov) 0.1373419E-02 Ex_ueg -0.8236941E-03 Ec_ueg -0.1946792E-03 Delta_ex -0.1060231E-02 Delta_ec 0.4636372E-03 Delta_et -0.2781665E-02 Pxc 0.4231033E+01 Qxc -0.2286768E+01 3,+1 100 3 -1 -0.812203 0.045351 -0.010484 Rho 0.1488508E+00 |GRAD(Rho)| 0.1379673E-11 GRAD(Rho)x 0.1360232E-11 GRAD(Rho)y -0.1463722E-12 GRAD(Rho)z -0.1784401E-12 Laplacian 0.8012157E+00 (-1/4)Del**2(Rho)) -0.2003039E+00 Diamond 0.1893032E+01 Metallicity 0.3595689E+01 Ellipticity 0.6924968E-02 Gb(Abramov) 0.2535744E+00 Vb(Abramov) -0.3068448E+00 Hb(Abramov) -0.5327046E-01 Ex_ueg -0.5826214E-01 Ec_ueg -0.8369986E-02 Delta_ex -0.8874175E-01 Delta_ec 0.2547590E-01 Delta_et -0.3504221E+00 Pxc 0.6960841E+01 Qxc -0.3483361E+01 3,-1 101 3 -1 -1.015873 -0.163497 3.392967 Rho 0.2274533E+00 |GRAD(Rho)| 0.7296703E-13 GRAD(Rho)x -0.2524782E-13 GRAD(Rho)y -0.1020719E-13 GRAD(Rho)z -0.6769452E-13 Laplacian 0.8869521E+00 (-1/4)Del**2(Rho)) -0.2217380E+00 Diamond 0.2903777E+01 Metallicity 0.6584663E+01 Ellipticity 0.1511314E-01 Gb(Abramov) 0.3911704E+00 Vb(Abramov) -0.5606027E+00 Hb(Abramov) -0.1694323E+00 Ex_ueg -0.1025435E+00 Ec_ueg -0.1357611E-01 Delta_ex -0.1054634E+00 Delta_ec 0.1952784E-01 Delta_et -0.2683471E+00 Pxc 0.7553230E+01 Qxc -0.5400667E+01 3,-1 102 3 -1 0.686577 -3.882865 -2.217956 Rho 0.2324962E+00 |GRAD(Rho)| 0.8817863E-15 GRAD(Rho)x 0.7803545E-16 GRAD(Rho)y -0.8001412E-15 GRAD(Rho)z -0.3622591E-15 Laplacian 0.8701496E+00 (-1/4)Del**2(Rho)) -0.2175374E+00 Diamond 0.2950458E+01 Metallicity 0.6961654E+01 Ellipticity 0.2990079E-02 Gb(Abramov) 0.3974283E+00 Vb(Abramov) -0.5773192E+00 Hb(Abramov) -0.1798909E+00 Ex_ueg -0.1055860E+00 Ec_ueg -0.1392194E-01 Delta_ex -0.1042004E+00 Delta_ec 0.1928798E-01 Delta_et -0.2663603E+00 Pxc 0.7584142E+01 Qxc -0.5402348E+01 3,-1 103 3 -1 2.024914 -2.054924 -0.034198 Rho 0.5886680E-02 |GRAD(Rho)| 0.2399657E-16 GRAD(Rho)x 0.1640046E-16 GRAD(Rho)y 0.1751739E-16 GRAD(Rho)z 0.3929439E-19 Laplacian 0.2400466E-01 (-1/4)Del**2(Rho)) -0.6001165E-02 Diamond 0.7981017E-03 Metallicity 0.5509366E+00 Ellipticity 0.3406909E+01 Gb(Abramov) 0.4551820E-02 Vb(Abramov) -0.3102476E-02 Hb(Abramov) 0.1449345E-02 Ex_ueg -0.7850168E-03 Ec_ueg -0.1852676E-03 Delta_ex -0.1307486E-02 Delta_ec 0.8903843E-03 Delta_et -0.5024887E-02 Pxc 0.4237206E+01 Qxc -0.1468452E+01 3,-1 104 3 +1 -0.485385 -3.073604 0.032665 Rho 0.1489479E-01 |GRAD(Rho)| 0.5892645E-17 GRAD(Rho)x -0.4418124E-17 GRAD(Rho)y 0.3165362E-17 GRAD(Rho)z 0.2276825E-17 Laplacian 0.6924508E-01 (-1/4)Del**2(Rho)) -0.1731127E-01 Diamond 0.3774055E-02 Metallicity 0.8973217E+00 Ellipticity -0.1431588E+01 Gb(Abramov) 0.1412981E-01 Vb(Abramov) -0.1094835E-01 Hb(Abramov) 0.3181460E-02 Ex_ueg -0.2706643E-02 Ec_ueg -0.5947991E-03 Delta_ex -0.3613817E-02 Delta_ec 0.9144363E-03 Delta_et -0.7214218E-02 Pxc 0.4550516E+01 Qxc -0.3951962E+01 3,+1 105 3 +1 2.938262 0.559805 -0.033731 Rho 0.1258556E-01 |GRAD(Rho)| 0.2032247E-16 GRAD(Rho)x 0.4935214E-17 GRAD(Rho)y -0.1966148E-16 GRAD(Rho)z -0.1439723E-17 Laplacian 0.6247011E-01 (-1/4)Del**2(Rho)) -0.1561753E-01 Diamond 0.2625954E-02 Metallicity 0.7511530E+00 Ellipticity -0.1267793E+01 Gb(Abramov) 0.1236688E-01 Vb(Abramov) -0.9116228E-02 Hb(Abramov) 0.3250651E-02 Ex_ueg -0.2162130E-02 Ec_ueg -0.4866675E-03 Delta_ex -0.3097028E-02 Delta_ec 0.7884370E-03 Delta_et -0.5997879E-02 Pxc 0.4442725E+01 Qxc -0.3928060E+01 3,+1 106 3 -1 2.905836 0.428814 -1.604224 Rho 0.1349720E+00 |GRAD(Rho)| 0.3299628E-15 GRAD(Rho)x -0.2939204E-18 GRAD(Rho)y -0.3299227E-15 GRAD(Rho)z -0.5136408E-17 Laplacian 0.5615243E+00 (-1/4)Del**2(Rho)) -0.1403811E+00 Diamond 0.1009858E+01 Metallicity 0.4358306E+01 Ellipticity 0.1388865E-01 Gb(Abramov) 0.1955580E+00 Vb(Abramov) -0.2507349E+00 Hb(Abramov) -0.5517691E-01 Ex_ueg -0.5113405E-01 Ec_ueg -0.7488564E-02 Delta_ex -0.5885395E-01 Delta_ec 0.1477272E-01 Delta_et -0.1939079E+00 Pxc 0.6828284E+01 Qxc -0.3983962E+01 3,-1 107 3 -1 2.898541 0.359319 1.573193 Rho 0.1085836E+00 |GRAD(Rho)| 0.8776758E-16 GRAD(Rho)x -0.5594060E-16 GRAD(Rho)y -0.4727121E-16 GRAD(Rho)z -0.4836558E-16 Laplacian 0.4526409E+00 (-1/4)Del**2(Rho)) -0.1131602E+00 Diamond 0.6275598E+00 Metallicity 0.3762413E+01 Ellipticity 0.1382102E-01 Gb(Abramov) 0.1463994E+00 Vb(Abramov) -0.1796386E+00 Hb(Abramov) -0.3323918E-01 Ex_ueg -0.3825934E-01 Ec_ueg -0.5847887E-02 Delta_ex -0.4505946E-01 Delta_ec 0.1255185E-01 Delta_et -0.1586461E+00 Pxc 0.6542421E+01 Qxc -0.3589866E+01 3,-1 108 3 -1 3.850596 -0.614983 -2.208833 Rho 0.2325441E+00 |GRAD(Rho)| 0.5911792E-15 GRAD(Rho)x -0.5854692E-15 GRAD(Rho)y 0.6337162E-16 GRAD(Rho)z 0.5198749E-16 Laplacian 0.8566785E+00 (-1/4)Del**2(Rho)) -0.2141696E+00 Diamond 0.2916061E+01 Metallicity 0.7073552E+01 Ellipticity 0.8648204E-02 Gb(Abramov) 0.3952697E+00 Vb(Abramov) -0.5763699E+00 Hb(Abramov) -0.1811001E+00 Ex_ueg -0.1056150E+00 Ec_ueg -0.1392523E-01 Delta_ex -0.1026513E+00 Delta_ec 0.1909290E-01 Delta_et -0.2641152E+00 Pxc 0.7584432E+01 Qxc -0.5376413E+01 3,-1 109 3 -1 3.847278 -0.691073 2.197886 Rho 0.2311922E+00 |GRAD(Rho)| 0.8784169E-13 GRAD(Rho)x -0.8368306E-13 GRAD(Rho)y 0.2200629E-14 GRAD(Rho)z -0.2661700E-13 Laplacian 0.8478456E+00 (-1/4)Del**2(Rho)) -0.2119614E+00 Diamond 0.2868658E+01 Metallicity 0.7078126E+01 Ellipticity 0.4243571E-02 Gb(Abramov) 0.3913558E+00 Vb(Abramov) -0.5707502E+00 Hb(Abramov) -0.1793944E+00 Ex_ueg -0.1047971E+00 Ec_ueg -0.1383238E-01 Delta_ex -0.1014548E+00 Delta_ec 0.1895660E-01 Delta_et -0.2622835E+00 Pxc 0.7576216E+01 Qxc -0.5351954E+01 3,-1 110 3 -1 2.454899 -0.361937 2.715893 Rho 0.1777067E+00 |GRAD(Rho)| 0.3435191E-12 GRAD(Rho)x 0.1823485E-12 GRAD(Rho)y -0.1166741E-12 GRAD(Rho)z -0.2667237E-12 Laplacian 0.6876323E+00 (-1/4)Del**2(Rho)) -0.1719081E+00 Diamond 0.1708815E+01 Metallicity 0.5628983E+01 Ellipticity 0.4423602E-01 Gb(Abramov) 0.2758833E+00 Vb(Abramov) -0.3798586E+00 Hb(Abramov) -0.1039752E+00 Ex_ueg -0.7378875E-01 Ec_ueg -0.1024015E-01 Delta_ex -0.7702857E-01 Delta_ec 0.1671905E-01 Delta_et -0.2273132E+00 Pxc 0.7205827E+01 Qxc -0.4607233E+01 3,-1 111 3 +1 0.276857 -1.195821 -2.511200 Rho 0.2698456E-01 |GRAD(Rho)| 0.1148363E-15 GRAD(Rho)x -0.3141612E-16 GRAD(Rho)y 0.5491810E-16 GRAD(Rho)z -0.9583528E-16 Laplacian 0.1039251E+00 (-1/4)Del**2(Rho)) -0.2598127E-01 Diamond 0.1381877E-01 Metallicity 0.1609725E+01 Ellipticity -0.2870573E+01 Gb(Abramov) 0.2429130E-01 Vb(Abramov) -0.2260133E-01 Hb(Abramov) 0.1689974E-02 Ex_ueg -0.5977765E-02 Ec_ueg -0.1189144E-02 Delta_ex -0.6471472E-02 Delta_ec 0.1539159E-02 Delta_et -0.1388048E-01 Pxc 0.5026950E+01 Qxc -0.4204550E+01 3,+1 112 3 +1 1.376530 -1.425324 -2.824252 Rho 0.1204077E-01 |GRAD(Rho)| 0.1381862E-16 GRAD(Rho)x -0.3710348E-17 GRAD(Rho)y 0.1321304E-16 GRAD(Rho)z -0.1613439E-17 Laplacian 0.5419327E-01 (-1/4)Del**2(Rho)) -0.1354832E-01 Diamond 0.1652211E-02 Metallicity 0.8043124E+00 Ellipticity -0.1086504E+01 Gb(Abramov) 0.1084839E-01 Vb(Abramov) -0.8148465E-02 Hb(Abramov) 0.2699926E-02 Ex_ueg -0.2038249E-02 Ec_ueg -0.4614513E-03 Delta_ex -0.2513915E-02 Delta_ec 0.4314965E-03 Delta_et -0.3446783E-02 Pxc 0.4417041E+01 Qxc -0.5826038E+01 3,+1 113 3 +3 1.139099 1.096347 -1.656128 Rho 0.4637206E-02 |GRAD(Rho)| 0.7038761E-17 GRAD(Rho)x -0.6475918E-17 GRAD(Rho)y 0.2757997E-17 GRAD(Rho)z 0.9715075E-20 Laplacian 0.1920058E-01 (-1/4)Del**2(Rho)) -0.4800145E-02 Diamond 0.1587850E-03 Metallicity 0.4627995E+00 Ellipticity -0.3061965E+00 Gb(Abramov) 0.3570347E-02 Vb(Abramov) -0.2340550E-02 Hb(Abramov) 0.1229798E-02 Ex_ueg -0.5711194E-03 Ec_ueg -0.1313339E-03 Delta_ex -0.6885189E-03 Delta_ec 0.1539368E-03 Delta_et -0.1000885E-02 Pxc 0.4348608E+01 Qxc -0.4472736E+01 3,+3 114 3 -1 0.540525 -3.888527 2.200450 Rho 0.2279240E+00 |GRAD(Rho)| 0.6729933E-15 GRAD(Rho)x -0.2154852E-15 GRAD(Rho)y 0.4041906E-15 GRAD(Rho)z -0.4930680E-15 Laplacian 0.8545380E+00 (-1/4)Del**2(Rho)) -0.2136345E+00 Diamond 0.2831775E+01 Metallicity 0.6858019E+01 Ellipticity 0.1336850E-01 Gb(Abramov) 0.3866079E+00 Vb(Abramov) -0.5595813E+00 Hb(Abramov) -0.1729734E+00 Ex_ueg -0.1028265E+00 Ec_ueg -0.1360833E-01 Delta_ex -0.1018187E+00 Delta_ec 0.1907924E-01 Delta_et -0.2633687E+00 Pxc 0.7556146E+01 Qxc -0.5336622E+01 3,-1 115 3 -1 0.448454 -1.826463 1.578576 Rho 0.5286279E-01 |GRAD(Rho)| 0.1164756E-15 GRAD(Rho)x -0.1041543E-16 GRAD(Rho)y -0.1075850E-15 GRAD(Rho)z 0.4339985E-16 Laplacian 0.1996043E+00 (-1/4)Del**2(Rho)) -0.4990107E-01 Diamond 0.1069630E+00 Metallicity 0.2570554E+01 Ellipticity 0.6879765E-02 Gb(Abramov) 0.5464628E-01 Vb(Abramov) -0.5939150E-01 Hb(Abramov) -0.4745213E-02 Ex_ueg -0.1465273E-01 Ec_ueg -0.2573719E-02 Delta_ex -0.1657519E-01 Delta_ec 0.5789317E-02 Delta_et -0.6188519E-01 Pxc 0.5693213E+01 Qxc -0.2863066E+01 3,-1 116 3 -1 0.776441 -3.131657 -0.875814 Rho 0.1425694E+00 |GRAD(Rho)| 0.3345571E-16 GRAD(Rho)x 0.2010856E-16 GRAD(Rho)y -0.1541600E-16 GRAD(Rho)z -0.2184667E-16 Laplacian 0.5978191E+00 (-1/4)Del**2(Rho)) -0.1494548E+00 Diamond 0.1141634E+01 Metallicity 0.4484910E+01 Ellipticity 0.1388186E-01 Gb(Abramov) 0.2113517E+00 Vb(Abramov) -0.2732487E+00 Hb(Abramov) -0.6189694E-01 Ex_ueg -0.5500726E-01 Ec_ueg -0.7969556E-02 Delta_ex -0.6342599E-01 Delta_ec 0.1539498E-01 Delta_et -0.2035260E+00 Pxc 0.6902174E+01 Qxc -0.4119915E+01 3,-1 117 3 +1 1.427787 1.684924 -1.994384 Rho 0.5803186E-02 |GRAD(Rho)| 0.1375552E-12 GRAD(Rho)x 0.9369344E-13 GRAD(Rho)y -0.8671193E-13 GRAD(Rho)z -0.5122524E-13 Laplacian 0.2406494E-01 (-1/4)Del**2(Rho)) -0.6016236E-02 Diamond 0.6646729E-03 Metallicity 0.5366269E+00 Ellipticity -0.3074548E+01 Gb(Abramov) 0.4548903E-02 Vb(Abramov) -0.3081570E-02 Hb(Abramov) 0.1467333E-02 Ex_ueg -0.7702063E-03 Ec_ueg -0.1816393E-03 Delta_ex -0.1215770E-02 Delta_ec 0.7292200E-03 Delta_et -0.4152513E-02 Pxc 0.4240307E+01 Qxc -0.1667220E+01 3,+1 118 3 -1 2.656162 1.889752 -0.708221 Rho 0.1473887E+00 |GRAD(Rho)| 0.4629736E-13 GRAD(Rho)x 0.2678799E-13 GRAD(Rho)y -0.3610508E-13 GRAD(Rho)z 0.1105767E-13 Laplacian 0.6160833E+00 (-1/4)Del**2(Rho)) -0.1540208E+00 Diamond 0.1226029E+01 Metallicity 0.4599891E+01 Ellipticity 0.1667628E-01 Gb(Abramov) 0.2207604E+00 Vb(Abramov) -0.2875000E+00 Hb(Abramov) -0.6673957E-01 Ex_ueg -0.5750040E-01 Ec_ueg -0.8276566E-02 Delta_ex -0.6591353E-01 Delta_ec 0.1576507E-01 Delta_et -0.2094938E+00 Pxc 0.6947373E+01 Qxc -0.4180986E+01 3,-1 119 3 -1 2.653456 1.870000 0.691231 Rho 0.1673097E+00 |GRAD(Rho)| 0.6383708E-15 GRAD(Rho)x 0.3108950E-16 GRAD(Rho)y -0.4951009E-15 GRAD(Rho)z 0.4017782E-15 Laplacian 0.7022812E+00 (-1/4)Del**2(Rho)) -0.1755703E+00 Diamond 0.1610394E+01 Metallicity 0.4984682E+01 Ellipticity 0.3100703E-01 Gb(Abramov) 0.2629072E+00 Vb(Abramov) -0.3502441E+00 Hb(Abramov) -0.8733691E-01 Ex_ueg -0.6808947E-01 Ec_ueg -0.9560643E-02 Delta_ex -0.7738005E-01 Delta_ec 0.1714553E-01 Delta_et -0.2309823E+00 Pxc 0.7121851E+01 Qxc -0.4513131E+01 3,-1 120 3 -1 3.050802 -0.788659 0.881558 Rho 0.1367154E+00 |GRAD(Rho)| 0.1708599E-15 GRAD(Rho)x -0.2220582E-16 GRAD(Rho)y 0.2704407E-16 GRAD(Rho)z -0.1672382E-15 Laplacian 0.5766689E+00 (-1/4)Del**2(Rho)) -0.1441672E+00 Diamond 0.1049767E+01 Metallicity 0.4335600E+01 Ellipticity 0.1263900E-01 Gb(Abramov) 0.2002867E+00 Vb(Abramov) -0.2564062E+00 Hb(Abramov) -0.5611949E-01 Ex_ueg -0.5201658E-01 Ec_ueg -0.7598612E-02 Delta_ex -0.6059049E-01 Delta_ec 0.1505512E-01 Delta_et -0.1978774E+00 Pxc 0.6845536E+01 Qxc -0.4024577E+01 3,-1 121 3 -1 3.054064 -0.741852 -0.898972 Rho 0.1401430E+00 |GRAD(Rho)| 0.3428440E-15 GRAD(Rho)x -0.1977602E-15 GRAD(Rho)y -0.1058452E-15 GRAD(Rho)z 0.2592869E-15 Laplacian 0.5984944E+00 (-1/4)Del**2(Rho)) -0.1496236E+00 Diamond 0.1118189E+01 Metallicity 0.4353505E+01 Ellipticity 0.6755529E-02 Gb(Abramov) 0.2083136E+00 Vb(Abramov) -0.2670035E+00 Hb(Abramov) -0.5868997E-01 Ex_ueg -0.5376262E-01 Ec_ueg -0.7815544E-02 Delta_ex -0.6321715E-01 Delta_ec 0.1544960E-01 Delta_et -0.2036672E+00 Pxc 0.6878936E+01 Qxc -0.4091830E+01 3,-1 122 3 -1 0.054133 -1.147002 3.533689 Rho 0.1336488E+00 |GRAD(Rho)| 0.2266082E-12 GRAD(Rho)x -0.2827545E-13 GRAD(Rho)y 0.2244319E-12 GRAD(Rho)z 0.1349377E-13 Laplacian 0.5139298E+00 (-1/4)Del**2(Rho)) -0.1284824E+00 Diamond 0.9202207E+00 Metallicity 0.4684367E+01 Ellipticity 0.3542198E-01 Gb(Abramov) 0.1859648E+00 Vb(Abramov) -0.2434471E+00 Hb(Abramov) -0.5748234E-01 Ex_ueg -0.5046670E-01 Ec_ueg -0.7405165E-02 Delta_ex -0.5381684E-01 Delta_ec 0.1369433E-01 Delta_et -0.1797433E+00 Pxc 0.6815068E+01 Qxc -0.3929862E+01 3,-1 123 3 -1 -0.758385 3.770656 2.291052 Rho 0.2344900E+00 |GRAD(Rho)| 0.2863502E-15 GRAD(Rho)x -0.5957691E-16 GRAD(Rho)y 0.6114900E-16 GRAD(Rho)z -0.2733274E-15 Laplacian 0.8807295E+00 (-1/4)Del**2(Rho)) -0.2201824E+00 Diamond 0.3010429E+01 Metallicity 0.6976613E+01 Ellipticity 0.3010276E-02 Gb(Abramov) 0.4028094E+00 Vb(Abramov) -0.5854365E+00 Hb(Abramov) -0.1826271E+00 Ex_ueg -0.1067950E+00 Ec_ueg -0.1405906E-01 Delta_ex -0.1056652E+00 Delta_ec 0.1940747E-01 Delta_et -0.2678140E+00 Pxc 0.7596171E+01 Qxc -0.5444565E+01 3,-1 124 3 -1 -0.760200 3.775437 -2.283788 Rho 0.2337698E+00 |GRAD(Rho)| 0.2078599E-15 GRAD(Rho)x 0.3585999E-16 GRAD(Rho)y -0.4109126E-16 GRAD(Rho)z 0.2005774E-15 Laplacian 0.8772137E+00 (-1/4)Del**2(Rho)) -0.2193034E+00 Diamond 0.2988561E+01 Metallicity 0.6968754E+01 Ellipticity 0.1549948E-02 Gb(Abramov) 0.4009142E+00 Vb(Abramov) -0.5825250E+00 Hb(Abramov) -0.1816108E+00 Ex_ueg -0.1063579E+00 Ec_ueg -0.1400950E-01 Delta_ex -0.1051658E+00 Delta_ec 0.1935961E-01 Delta_et -0.2671756E+00 Pxc 0.7591838E+01 Qxc -0.5432227E+01 3,-1 125 3 +1 0.292202 -1.341242 2.441947 Rho 0.2926133E-01 |GRAD(Rho)| 0.5266149E-15 GRAD(Rho)x -0.3748963E-15 GRAD(Rho)y -0.3425508E-15 GRAD(Rho)z 0.1394093E-15 Laplacian 0.1150415E+00 (-1/4)Del**2(Rho)) -0.2876037E-01 Diamond 0.1861044E-01 Metallicity 0.1664366E+01 Ellipticity -0.4912903E+01 Gb(Abramov) 0.2715155E-01 Vb(Abramov) -0.2554272E-01 Hb(Abramov) 0.1608825E-02 Ex_ueg -0.6659535E-02 Ec_ueg -0.1305569E-02 Delta_ex -0.7456827E-02 Delta_ec 0.1939850E-02 Delta_et -0.1778768E-01 Pxc 0.5100867E+01 Qxc -0.3844022E+01 3,+1 126 3 -1 1.459573 1.533069 -2.090651 Rho 0.5826443E-02 |GRAD(Rho)| 0.2347014E-17 GRAD(Rho)x -0.1688140E-17 GRAD(Rho)y 0.1349130E-17 GRAD(Rho)z 0.9156996E-18 Laplacian 0.2347249E-01 (-1/4)Del**2(Rho)) -0.5868124E-02 Diamond 0.7778805E-03 Metallicity 0.5538512E+00 Ellipticity 0.2485007E+01 Gb(Abramov) 0.4453760E-02 Vb(Abramov) -0.3039397E-02 Hb(Abramov) 0.1414363E-02 Ex_ueg -0.7743246E-03 Ec_ueg -0.1826496E-03 Delta_ex -0.1282254E-02 Delta_ec 0.8817141E-03 Delta_et -0.4956690E-02 Pxc 0.4239400E+01 Qxc -0.1454275E+01 3,-1 127 3 -1 1.339011 2.064103 0.010031 Rho 0.6112658E-01 |GRAD(Rho)| 0.3093319E-15 GRAD(Rho)x 0.2958449E-15 GRAD(Rho)y 0.9019376E-16 GRAD(Rho)z 0.5207367E-17 Laplacian 0.2374729E+00 (-1/4)Del**2(Rho)) -0.5936823E-01 Diamond 0.1557429E+00 Metallicity 0.2752427E+01 Ellipticity 0.1227130E-01 Gb(Abramov) 0.6681328E-01 Vb(Abramov) -0.7425832E-01 Hb(Abramov) -0.7445044E-02 Ex_ueg -0.1778382E-01 Ec_ueg -0.3038560E-02 Delta_ex -0.2048811E-01 Delta_ec 0.6920632E-02 Delta_et -0.7677142E-01 Pxc 0.5852714E+01 Qxc -0.2960439E+01 3,-1 128 3 -1 2.668805 -1.551903 -2.000372 Rho 0.1405224E+00 |GRAD(Rho)| 0.1711663E-14 GRAD(Rho)x 0.1654201E-14 GRAD(Rho)y -0.2470084E-15 GRAD(Rho)z -0.3638616E-15 Laplacian 0.5502922E+00 (-1/4)Del**2(Rho)) -0.1375730E+00 Diamond 0.1040527E+01 Metallicity 0.4756227E+01 Ellipticity 0.3148413E-01 Gb(Abramov) 0.2007701E+00 Vb(Abramov) -0.2639672E+00 Hb(Abramov) -0.6319710E-01 Ex_ueg -0.5395677E-01 Ec_ueg -0.7839601E-02 Delta_ex -0.5826235E-01 Delta_ec 0.1437157E-01 Delta_et -0.1899007E+00 Pxc 0.6882591E+01 Qxc -0.4054000E+01 3,-1 129 3 -1 -1.908340 0.936609 2.343985 Rho 0.1001880E-01 |GRAD(Rho)| 0.1907222E-16 GRAD(Rho)x -0.4228339E-17 GRAD(Rho)y 0.1790365E-16 GRAD(Rho)z -0.5032893E-17 Laplacian 0.4021604E-01 (-1/4)Del**2(Rho)) -0.1005401E-01 Diamond 0.2902681E-02 Metallicity 0.7978236E+00 Ellipticity 0.9736730E-01 Gb(Abramov) 0.8039561E-02 Vb(Abramov) -0.6025112E-02 Hb(Abramov) 0.2014449E-02 Ex_ueg -0.1595167E-02 Ec_ueg -0.3689003E-03 Delta_ex -0.2489873E-02 Delta_ec 0.1600960E-02 Delta_et -0.1058116E-01 Pxc 0.4324114E+01 Qxc -0.1555237E+01 3,-1 130 3 -1 -0.690157 3.558029 -0.783465 Rho 0.1409423E+00 |GRAD(Rho)| 0.7651368E-13 GRAD(Rho)x 0.4782897E-13 GRAD(Rho)y 0.5212263E-13 GRAD(Rho)z 0.2915414E-13 Laplacian 0.5497932E+00 (-1/4)Del**2(Rho)) -0.1374483E+00 Diamond 0.1038438E+01 Metallicity 0.4784274E+01 Ellipticity 0.4258534E-01 Gb(Abramov) 0.2012306E+00 Vb(Abramov) -0.2650129E+00 Hb(Abramov) -0.6378229E-01 Ex_ueg -0.5417183E-01 Ec_ueg -0.7866236E-02 Delta_ex -0.5819895E-01 Delta_ec 0.1425388E-01 Delta_et -0.1882356E+00 Pxc 0.6886627E+01 Qxc -0.4083024E+01 3,-1 131 3 +1 -0.298000 2.778522 0.009997 Rho 0.2776411E-01 |GRAD(Rho)| 0.3383562E-14 GRAD(Rho)x -0.2386724E-14 GRAD(Rho)y -0.9809507E-15 GRAD(Rho)z -0.2188556E-14 Laplacian 0.1020092E+00 (-1/4)Del**2(Rho)) -0.2550231E-01 Diamond 0.1414535E-01 Metallicity 0.1719676E+01 Ellipticity -0.3596220E+01 Gb(Abramov) 0.2431083E-01 Vb(Abramov) -0.2311934E-01 Hb(Abramov) 0.1191485E-02 Ex_ueg -0.6209121E-02 Ec_ueg -0.1228865E-02 Delta_ex -0.6405392E-02 Delta_ec 0.1517012E-02 Delta_et -0.1376865E-01 Pxc 0.5052728E+01 Qxc -0.4222374E+01 3,+1 132 3 -1 -0.688083 3.551567 0.790343 Rho 0.1335895E+00 |GRAD(Rho)| 0.1316725E-12 GRAD(Rho)x -0.1237947E-12 GRAD(Rho)y 0.3747565E-14 GRAD(Rho)z -0.4470445E-13 Laplacian 0.5226688E+00 (-1/4)Del**2(Rho)) -0.1306672E+00 Diamond 0.9240372E+00 Metallicity 0.4602641E+01 Ellipticity 0.3911524E-01 Gb(Abramov) 0.1873471E+00 Vb(Abramov) -0.2440271E+00 Hb(Abramov) -0.5667996E-01 Ex_ueg -0.5043687E-01 Ec_ueg -0.7401433E-02 Delta_ex -0.5459436E-01 Delta_ec 0.1369345E-01 Delta_et -0.1792713E+00 Pxc 0.6814473E+01 Qxc -0.3986897E+01 3,-1 133 3 -1 0.695801 -3.137074 0.864612 Rho 0.1360946E+00 |GRAD(Rho)| 0.1917359E-13 GRAD(Rho)x -0.1432005E-13 GRAD(Rho)y -0.5842555E-14 GRAD(Rho)z -0.1133257E-13 Laplacian 0.5611635E+00 (-1/4)Del**2(Rho)) -0.1402909E+00 Diamond 0.1022470E+01 Metallicity 0.4421725E+01 Ellipticity 0.1128223E-01 Gb(Abramov) 0.1969152E+00 Vb(Abramov) -0.2535395E+00 Hb(Abramov) -0.5662432E-01 Ex_ueg -0.5170186E-01 Ec_ueg -0.7559399E-02 Delta_ex -0.5897005E-01 Delta_ec 0.1479803E-01 Delta_et -0.1946216E+00 Pxc 0.6839413E+01 Qxc -0.3984992E+01 3,-1 134 3 -1 0.341815 -2.507707 -2.727922 Rho 0.1584414E+00 |GRAD(Rho)| 0.6676978E-09 GRAD(Rho)x -0.1638911E-09 GRAD(Rho)y 0.3268125E-09 GRAD(Rho)z -0.5587071E-09 Laplacian 0.6307866E+00 (-1/4)Del**2(Rho)) -0.1576966E+00 Diamond 0.1368909E+01 Metallicity 0.5068099E+01 Ellipticity 0.7010224E-01 Gb(Abramov) 0.2383348E+00 Vb(Abramov) -0.3189730E+00 Hb(Abramov) -0.8063816E-01 Ex_ueg -0.6332034E-01 Ec_ueg -0.8986056E-02 Delta_ex -0.6869635E-01 Delta_ec 0.1584840E-01 Delta_et -0.2126851E+00 Pxc 0.7046511E+01 Qxc -0.4334593E+01 3,-1 135 3 -1 0.277846 -2.495621 2.733569 Rho 0.1428314E+00 |GRAD(Rho)| 0.4174309E-13 GRAD(Rho)x 0.7074927E-15 GRAD(Rho)y -0.3834465E-13 GRAD(Rho)z -0.1648250E-13 Laplacian 0.5581428E+00 (-1/4)Del**2(Rho)) -0.1395357E+00 Diamond 0.1075836E+01 Metallicity 0.4818447E+01 Ellipticity 0.5235744E-01 Gb(Abramov) 0.2050814E+00 Vb(Abramov) -0.2706270E+00 Hb(Abramov) -0.6554566E-01 Ex_ueg -0.5514208E-01 Ec_ueg -0.7986208E-02 Delta_ex -0.5932404E-01 Delta_ec 0.1451138E-01 Delta_et -0.1922065E+00 Pxc 0.6904663E+01 Qxc -0.4088103E+01 3,-1 136 3 -1 0.561398 -1.813406 -1.585362 Rho 0.5152267E-01 |GRAD(Rho)| 0.2699787E-14 GRAD(Rho)x 0.5086394E-16 GRAD(Rho)y -0.2604304E-14 GRAD(Rho)z -0.7098358E-15 Laplacian 0.1948613E+00 (-1/4)Del**2(Rho)) -0.4871533E-01 Diamond 0.1003099E+00 Metallicity 0.2522812E+01 Ellipticity 0.1013681E-01 Gb(Abramov) 0.5296016E-01 Vb(Abramov) -0.5720498E-01 Hb(Abramov) -0.4244825E-02 Ex_ueg -0.1415955E-01 Ec_ueg -0.2499213E-02 Delta_ex -0.1605432E-01 Delta_ec 0.5613854E-02 Delta_et -0.5960203E-01 Pxc 0.5665605E+01 Qxc -0.2859769E+01 3,-1 137 3 -1 -1.333565 2.540681 -1.570833 Rho 0.1651393E+00 |GRAD(Rho)| 0.1782323E-13 GRAD(Rho)x 0.1333254E-13 GRAD(Rho)y 0.1129899E-13 GRAD(Rho)z -0.3499090E-14 Laplacian 0.6354065E+00 (-1/4)Del**2(Rho)) -0.1588516E+00 Diamond 0.1454159E+01 Metallicity 0.5390707E+01 Ellipticity 0.8313069E-01 Gb(Abramov) 0.2486215E+00 Vb(Abramov) -0.3383914E+00 Hb(Abramov) -0.8976989E-01 Ex_ueg -0.6691433E-01 Ec_ueg -0.9419591E-02 Delta_ex -0.6995706E-01 Delta_ec 0.1587467E-01 Delta_et -0.2143617E+00 Pxc 0.7103740E+01 Qxc -0.4406835E+01 3,-1 138 3 -1 -1.344888 2.549071 1.572495 Rho 0.1621280E+00 |GRAD(Rho)| 0.7195334E-09 GRAD(Rho)x -0.6050363E-09 GRAD(Rho)y -0.3783034E-09 GRAD(Rho)z -0.9244478E-10 Laplacian 0.6212014E+00 (-1/4)Del**2(Rho)) -0.1553004E+00 Diamond 0.1396067E+01 Metallicity 0.5347416E+01 Ellipticity 0.8958898E-01 Gb(Abramov) 0.2419428E+00 Vb(Abramov) -0.3285853E+00 Hb(Abramov) -0.8664247E-01 Ex_ueg -0.6529235E-01 Ec_ueg -0.9224345E-02 Delta_ex -0.6813073E-01 Delta_ec 0.1568058E-01 Delta_et -0.2114757E+00 Pxc 0.7078264E+01 Qxc -0.4344911E+01 3,-1 139 3 -1 -1.900236 0.914026 -2.329060 Rho 0.1071446E-01 |GRAD(Rho)| 0.1185419E-16 GRAD(Rho)x -0.5107714E-17 GRAD(Rho)y -0.5556195E-17 GRAD(Rho)z -0.9141208E-17 Laplacian 0.4344567E-01 (-1/4)Del**2(Rho)) -0.1086142E-01 Diamond 0.3432143E-02 Metallicity 0.8259435E+00 Ellipticity 0.1143639E+00 Gb(Abramov) 0.8736098E-02 Vb(Abramov) -0.6610778E-02 Hb(Abramov) 0.2125320E-02 Ex_ueg -0.1744531E-02 Ec_ueg -0.4005539E-03 Delta_ex -0.2725532E-02 Delta_ec 0.1729072E-02 Delta_et -0.1166294E-01 Pxc 0.4355296E+01 Qxc -0.1576297E+01 3,-1 140 3 -1 -1.922012 0.856068 -0.664300 Rho 0.9843525E-01 |GRAD(Rho)| 0.3044050E-15 GRAD(Rho)x 0.2257455E-16 GRAD(Rho)y -0.4738866E-16 GRAD(Rho)z -0.2998451E-15 Laplacian 0.8142202E-01 (-1/4)Del**2(Rho)) -0.2035551E-01 Diamond 0.3760099E+00 Metallicity 0.1776052E+02 Ellipticity 0.1893528E-02 Gb(Abramov) 0.7382440E-01 Vb(Abramov) -0.1272933E+00 Hb(Abramov) -0.5346889E-01 Ex_ueg -0.3356752E-01 Ec_ueg -0.5230363E-02 Delta_ex -0.1273823E-01 Delta_ec 0.1090633E-01 Delta_et -0.1453168E+00 Pxc 0.6417819E+01 Qxc -0.1167967E+01 3,-1 141 3 -1 -1.934830 0.876022 0.653106 Rho 0.8169498E-01 |GRAD(Rho)| 0.6117413E-16 GRAD(Rho)x -0.3275835E-17 GRAD(Rho)y -0.5771898E-16 GRAD(Rho)z 0.2000158E-16 Laplacian 0.1131862E+00 (-1/4)Del**2(Rho)) -0.2829655E-01 Diamond 0.2577733E+00 Metallicity 0.9364371E+01 Ellipticity 0.2028355E-02 Gb(Abramov) 0.6302760E-01 Vb(Abramov) -0.9775866E-01 Hb(Abramov) -0.3473105E-01 Ex_ueg -0.2618056E-01 Ec_ueg -0.4230265E-02 Delta_ex -0.1383373E-01 Delta_ec 0.9194618E-02 Delta_et -0.1144750E+00 Pxc 0.6188870E+01 Qxc -0.1504547E+01 3,-1 142 3 -1 -2.022236 1.375602 -1.060537 Rho 0.2353527E+00 |GRAD(Rho)| 0.7248554E-14 GRAD(Rho)x 0.3919476E-14 GRAD(Rho)y -0.4252949E-14 GRAD(Rho)z 0.4369401E-14 Laplacian -0.8377008E+00 (-1/4)Del**2(Rho)) 0.2094252E+00 Diamond 0.2704045E+01 Metallicity -0.7379996E+01 Ellipticity 0.2201753E-02 Gb(Abramov) 0.1179760E+00 Vb(Abramov) -0.4453773E+00 Hb(Abramov) -0.3274012E+00 Ex_ueg -0.1073192E+00 Ec_ueg -0.1411845E-01 Delta_ex 0.7011187E-01 Delta_ec 0.3599314E-01 Delta_et -0.7334058E+00 Pxc 0.7601342E+01 Qxc 0.1947923E+01 3,-1 143 3 -1 -2.047853 1.410009 1.069013 Rho 0.2562771E+00 |GRAD(Rho)| 0.6861299E-15 GRAD(Rho)x 0.1075347E-15 GRAD(Rho)y 0.6002632E-15 GRAD(Rho)z -0.3144751E-15 Laplacian -0.1047012E+01 (-1/4)Del**2(Rho)) 0.2617531E+00 Diamond 0.3346512E+01 Metallicity -0.6805254E+01 Ellipticity 0.1661632E-02 Gb(Abramov) 0.1223807E+00 Vb(Abramov) -0.5065144E+00 Hb(Abramov) -0.3841338E+00 Ex_ueg -0.1202259E+00 Ec_ueg -0.1557155E-01 Delta_ex 0.9282984E-01 Delta_ec 0.4135824E-01 Delta_et -0.8810089E+00 Pxc 0.7720869E+01 Qxc 0.2244531E+01 3,-1 144 3 +1 0.784615 2.573475 -0.703455 Rho 0.3015171E-01 |GRAD(Rho)| 0.6613488E-16 GRAD(Rho)x 0.4426513E-16 GRAD(Rho)y 0.3608008E-16 GRAD(Rho)z -0.3335637E-16 Laplacian 0.1183000E+00 (-1/4)Del**2(Rho)) -0.2957500E-01 Diamond 0.1958288E-01 Metallicity 0.1701434E+01 Ellipticity -0.4550587E+01 Gb(Abramov) 0.2810332E-01 Vb(Abramov) -0.2663164E-01 Hb(Abramov) 0.1471684E-02 Ex_ueg -0.6931082E-02 Ec_ueg -0.1351435E-02 Delta_ex -0.7699776E-02 Delta_ec 0.1940110E-02 Delta_et -0.1792132E-01 Pxc 0.5128682E+01 Qxc -0.3968732E+01 3,+1 145 3 -1 -0.184765 2.350499 2.349179 Rho 0.1468572E+00 |GRAD(Rho)| 0.5548777E-13 GRAD(Rho)x -0.3695080E-13 GRAD(Rho)y -0.3236997E-13 GRAD(Rho)z 0.2580148E-13 Laplacian 0.6109450E+00 (-1/4)Del**2(Rho)) -0.1527362E+00 Diamond 0.1206895E+01 Metallicity 0.4610732E+01 Ellipticity 0.1748108E-01 Gb(Abramov) 0.2191951E+00 Vb(Abramov) -0.2856540E+00 Hb(Abramov) -0.6645890E-01 Ex_ueg -0.5722407E-01 Ec_ueg -0.8242635E-02 Delta_ex -0.6526863E-01 Delta_ec 0.1558086E-01 Delta_et -0.2067901E+00 Pxc 0.6942449E+01 Qxc -0.4189027E+01 3,-1 146 3 -1 -0.180119 2.357102 -2.349761 Rho 0.1350221E+00 |GRAD(Rho)| 0.2526236E-14 GRAD(Rho)x 0.6845043E-15 GRAD(Rho)y -0.2371841E-14 GRAD(Rho)z -0.5363684E-15 Laplacian 0.5566018E+00 (-1/4)Del**2(Rho)) -0.1391505E+00 Diamond 0.9975193E+00 Metallicity 0.4399567E+01 Ellipticity 0.1584144E-01 Gb(Abramov) 0.1948006E+00 Vb(Abramov) -0.2504507E+00 Hb(Abramov) -0.5565013E-01 Ex_ueg -0.5115932E-01 Ec_ueg -0.7491720E-02 Delta_ex -0.5829818E-01 Delta_ec 0.1456145E-01 Delta_et -0.1909889E+00 Pxc 0.6828782E+01 Qxc -0.4003596E+01 3,-1 147 3 -1 -0.085841 2.320814 -0.821409 Rho 0.5104417E-01 |GRAD(Rho)| 0.1108297E-12 GRAD(Rho)x -0.3998543E-13 GRAD(Rho)y 0.6746398E-13 GRAD(Rho)z -0.7831346E-13 Laplacian 0.1916544E+00 (-1/4)Del**2(Rho)) -0.4791360E-01 Diamond 0.9623030E-01 Metallicity 0.2525446E+01 Ellipticity 0.1777201E-01 Gb(Abramov) 0.5210959E-01 Vb(Abramov) -0.5630559E-01 Hb(Abramov) -0.4195998E-02 Ex_ueg -0.1398449E-01 Ec_ueg -0.2472673E-02 Delta_ex -0.1570307E-01 Delta_ec 0.5433190E-02 Delta_et -0.5751780E-01 Pxc 0.5655617E+01 Qxc -0.2890212E+01 3,-1 148 3 -1 -0.084970 2.316174 0.833803 Rho 0.5169520E-01 |GRAD(Rho)| 0.5958069E-14 GRAD(Rho)x 0.5178985E-14 GRAD(Rho)y 0.2754151E-14 GRAD(Rho)z -0.1044677E-14 Laplacian 0.1936376E+00 (-1/4)Del**2(Rho)) -0.4840941E-01 Diamond 0.9901934E-01 Metallicity 0.2552939E+01 Ellipticity 0.1330255E-01 Gb(Abramov) 0.5287065E-01 Vb(Abramov) -0.5733189E-01 Hb(Abramov) -0.4461240E-02 Ex_ueg -0.1422281E-01 Ec_ueg -0.2508790E-02 Delta_ex -0.1592110E-01 Delta_ec 0.5496395E-02 Delta_et -0.5837857E-01 Pxc 0.5669189E+01 Qxc -0.2896644E+01 3,-1 149 3 -1 0.055966 0.672513 0.001711 Rho 0.1272451E+00 |GRAD(Rho)| 0.9663330E-14 GRAD(Rho)x -0.2845541E-14 GRAD(Rho)y -0.9234146E-14 GRAD(Rho)z -0.1157302E-15 Laplacian 0.6386003E+00 (-1/4)Del**2(Rho)) -0.1596501E+00 Diamond 0.1267696E+01 Metallicity 0.3473648E+01 Ellipticity 0.6867674E-03 Gb(Abramov) 0.1988614E+00 Vb(Abramov) -0.2380728E+00 Hb(Abramov) -0.3921134E-01 Ex_ueg -0.4726865E-01 Ec_ueg -0.7003209E-02 Delta_ex -0.6844204E-01 Delta_ec 0.2141795E-01 Delta_et -0.2862583E+00 Pxc 0.6749570E+01 Qxc -0.3195546E+01 3,-1 150 3 -1 2.656795 -1.611221 2.000727 Rho 0.1771041E+00 |GRAD(Rho)| 0.2243775E-15 GRAD(Rho)x -0.1084202E-16 GRAD(Rho)y -0.2219362E-15 GRAD(Rho)z 0.3117759E-16 Laplacian 0.6847224E+00 (-1/4)Del**2(Rho)) -0.1711806E+00 Diamond 0.1697760E+01 Metallicity 0.5620993E+01 Ellipticity 0.5003358E-01 Gb(Abramov) 0.2744879E+00 Vb(Abramov) -0.3777952E+00 Hb(Abramov) -0.1033073E+00 Ex_ueg -0.7345532E-01 Ec_ueg -0.1020060E-01 Delta_ex -0.7666197E-01 Delta_ec 0.1670735E-01 Delta_et -0.2271996E+00 Pxc 0.7201081E+01 Qxc -0.4588517E+01 3,-1 151 3 -1 0.495752 3.314556 -1.504614 Rho 0.1422311E+00 |GRAD(Rho)| 0.2143284E-11 GRAD(Rho)x -0.1859668E-11 GRAD(Rho)y 0.2125743E-12 GRAD(Rho)z -0.1044083E-11 Laplacian 0.5544682E+00 (-1/4)Del**2(Rho)) -0.1386170E+00 Diamond 0.1056200E+01 Metallicity 0.4816456E+01 Ellipticity 0.3672811E-01 Gb(Abramov) 0.2036852E+00 Vb(Abramov) -0.2687533E+00 Hb(Abramov) -0.6506814E-01 Ex_ueg -0.5483333E-01 Ec_ueg -0.7948064E-02 Delta_ex -0.5879651E-01 Delta_ec 0.1429394E-01 Delta_et -0.1889184E+00 Pxc 0.6898954E+01 Qxc -0.4113386E+01 3,-1 152 3 -1 2.454863 -0.350110 -2.740798 Rho 0.1809295E+00 |GRAD(Rho)| 0.4719898E-15 GRAD(Rho)x -0.2670119E-15 GRAD(Rho)y 0.1756272E-15 GRAD(Rho)z -0.3473242E-15 Laplacian 0.7070726E+00 (-1/4)Del**2(Rho)) -0.1767682E+00 Diamond 0.1788547E+01 Metallicity 0.5640678E+01 Ellipticity 0.5304867E-01 Gb(Abramov) 0.2840275E+00 Vb(Abramov) -0.3912868E+00 Hb(Abramov) -0.1072593E+00 Ex_ueg -0.7557836E-01 Ec_ueg -0.1045205E-01 Delta_ex -0.7951148E-01 Delta_ec 0.1701486E-01 Delta_et -0.2314887E+00 Pxc 0.7230963E+01 Qxc -0.4673060E+01 3,-1 153 3 -1 0.496432 3.318897 1.508927 Rho 0.1391660E+00 |GRAD(Rho)| 0.3075192E-09 GRAD(Rho)x -0.2937502E-09 GRAD(Rho)y -0.7049049E-10 GRAD(Rho)z 0.5753210E-10 Laplacian 0.5432828E+00 (-1/4)Del**2(Rho)) -0.1358207E+00 Diamond 0.1008972E+01 Metallicity 0.4740334E+01 Ellipticity 0.3645235E-01 Gb(Abramov) 0.1978530E+00 Vb(Abramov) -0.2598854E+00 Hb(Abramov) -0.6203234E-01 Ex_ueg -0.5326342E-01 Ec_ueg -0.7753628E-02 Delta_ex -0.5731444E-01 Delta_ec 0.1409607E-01 Delta_et -0.1857263E+00 Pxc 0.6869484E+01 Qxc -0.4065986E+01 3,-1 154 3 -1 -0.522599 -3.021908 1.575620 Rho 0.2121479E+00 |GRAD(Rho)| 0.8429653E-13 GRAD(Rho)x 0.8264586E-13 GRAD(Rho)y -0.9964453E-14 GRAD(Rho)z 0.1327695E-13 Laplacian 0.8186933E+00 (-1/4)Del**2(Rho)) -0.2046733E+00 Diamond 0.2483573E+01 Metallicity 0.6351698E+01 Ellipticity 0.1873138E-01 Gb(Abramov) 0.3531194E+00 Vb(Abramov) -0.5015655E+00 Hb(Abramov) -0.1484461E+00 Ex_ueg -0.9344801E-01 Ec_ueg -0.1253507E-01 Delta_ex -0.9572172E-01 Delta_ec 0.1859949E-01 Delta_et -0.2555204E+00 Pxc 0.7454927E+01 Qxc -0.5146470E+01 3,-1 155 3 -1 -1.372601 -2.970415 -0.564926 Rho 0.3080965E+00 |GRAD(Rho)| 0.9139175E-15 GRAD(Rho)x -0.2219290E-15 GRAD(Rho)y -0.8849552E-15 GRAD(Rho)z -0.5335799E-16 Laplacian -0.1517684E+01 (-1/4)Del**2(Rho)) 0.3794209E+00 Diamond 0.5181612E+01 Metallicity -0.6381310E+01 Ellipticity 0.5127275E-02 Gb(Abramov) 0.1505865E+00 Vb(Abramov) -0.6805938E+00 Hb(Abramov) -0.5300073E+00 Ex_ueg -0.1536859E+00 Ec_ueg -0.1927360E-01 Delta_ex 0.1484657E+00 Delta_ec 0.5372905E-01 Delta_et -0.1252925E+01 Pxc 0.7973908E+01 Qxc 0.2763230E+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 65 66 67 68 136 116 87 88 134 102 61 148 138 145 132 153 123 84 120 107 150 110 109 63 72 98 62 73 94 127 118 119 93 95 60 59 101 71 122 67 115 154 133 135 91 114 82 106 121 152 128 108 147 146 137 124 151 130 66 100 141 140 149 57 48 126 129 139 142 103 143 155 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 17 18 19 21 21 22 23 26 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 45 46 36 36 47 20 23 28 46 24 45 47 2.371083 1.933654 1.948873 1.953497 1.902427 1.755118 1.757386 2.376271 1.897997 1.922360 1.971799 1.956096 1.751382 2.501897 1.949637 2.041522 1.860078 1.859637 1.757592 2.402324 1.933040 1.751278 2.170608 2.035518 1.756142 2.297171 1.920950 1.871435 1.987100 1.969109 1.765393 2.367171 1.762987 1.961997 1.971244 2.143039 2.359988 1.791063 1.953071 1.943633 2.124477 1.762792 2.470490 1.954920 1.939613 1.853003 1.949953 1.755277 2.381290 1.956359 1.890469 1.752599 1.947964 1.950470 1.664841 1.631654 1.491963 1.418439 1.687755 1.667767 1.693092 3.223576 2.921962 2.880079 1.092411 3.221433 1.064600 1.007457 2.371751 1.934208 1.949806 1.954003 1.902935 1.755126 1.757417 2.376910 1.898947 1.922792 1.972299 1.956596 1.751393 2.502460 1.950033 2.041853 1.860402 1.860033 1.757607 2.403057 1.933529 1.751380 2.171280 2.036179 1.756155 2.297756 1.921365 1.871858 1.987572 1.969551 1.765414 2.367901 1.763027 1.962327 1.971749 2.143515 2.360589 1.791139 1.953362 1.944180 2.124953 1.762809 2.471118 1.955352 1.940002 1.853379 1.950423 1.755290 2.381968 1.956831 1.891342 1.752606 1.948462 1.950938 1.664859 1.631704 1.493909 1.420448 1.687795 1.667781 1.695839 3.228224 2.926525 2.884689 1.092606 3.224538 1.064734 1.007530 27 26 24 25 23 22 23 27 26 23 26 23 26 29 23 25 22 22 23 27 25 22 27 24 21 27 25 23 23 23 24 27 22 25 23 25 27 22 23 25 25 22 29 28 23 23 25 23 27 24 25 24 23 27 23 20 22 21 21 23 22 35 31 31 18 35 18 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 W O W W Mo W W O O W 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 Si O O O O O O O O H H H 2.4138 -0.7887 2.4208 2.4070 2.2110 2.4825 2.3499 -0.8389 -0.8662 2.3593 2.4188 2.4107 -1.1468 -0.9820 -1.1790 -1.1546 -0.8780 -0.9523 -0.8194 -0.9699 -0.8048 -0.9780 -0.7985 -0.9793 -0.9789 -0.8194 -0.9574 -0.7375 -0.9526 -0.8349 -0.9894 -1.0095 -0.9863 -0.9782 -0.9751 2.1993 -0.8601 -0.9783 -0.9621 -0.9899 -0.8375 -0.8461 -0.8326 -0.8557 0.2794 0.2855 0.2800 2.1169 1.9634 2.1131 2.1095 2.0019 2.0902 2.1342 1.9561 1.9527 2.1329 2.1037 2.1123 1.8982 1.8958 1.8969 1.8977 1.9538 1.9329 1.9575 1.9307 1.8900 1.9293 1.8845 1.9296 1.9285 1.8750 1.9333 1.9712 1.9432 1.9566 1.9391 1.9372 1.9384 1.9371 1.9405 2.3605 1.9533 1.9408 1.9411 1.9392 1.9557 1.9561 1.9575 1.9545 0.5335 0.5179 0.5565 6.1152 4.7965 6.1035 6.1032 6.1088 6.0827 6.1155 4.8502 4.8823 6.1187 6.1044 6.1038 5.2218 5.0531 5.2520 5.2295 4.8920 4.9922 4.8295 5.0091 4.8832 5.0201 4.8826 5.0198 5.0212 4.9141 4.9943 4.7356 4.9808 4.8453 5.0202 5.0408 5.0159 5.0095 5.0038 6.8586 4.8753 5.0077 4.9919 5.0199 4.8492 4.8573 4.8419 4.8688 0.1871 0.1966 0.1635 3.3243 0.0288 3.3331 3.3506 3.6783 3.3143 3.3714 0.0325 0.0312 3.3598 3.3431 3.3438 0.0268 0.0331 0.0301 0.0273 0.0322 0.0272 0.0324 0.0301 0.0316 0.0286 0.0315 0.0299 0.0292 0.0304 0.0298 0.0308 0.0286 0.0330 0.0302 0.0315 0.0320 0.0316 0.0307 0.5815 0.0315 0.0298 0.0291 0.0308 0.0326 0.0327 0.0332 0.0324 0.0000 0.0000 0.0000 14.0298 0.0000 14.0295 14.0297 0.0000 14.0304 14.0290 0.0000 0.0000 14.0294 14.0300 14.0294 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 41 42 43 44 45 46 47 W O W W Mo W W O O W 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 Si O O O O O O O O H H H 2.510903 -1.069471 2.501826 2.492217 3.141993 2.513950 2.475765 -0.885683 -0.919554 2.482157 2.501243 2.497838 -1.103534 -0.742161 -1.063827 -1.060069 -0.843730 -1.108282 -0.878118 -0.977893 -0.686233 -0.990659 -0.670944 -0.979181 -0.985738 -0.666745 -0.970046 -1.016179 -1.050559 -0.881344 -0.984177 -0.993219 -0.982042 -0.983866 -0.984322 1.771445 -0.913317 -0.989913 -1.067918 -0.982050 -0.887893 -0.892600 -0.877383 -0.904650 0.037066 0.035996 0.030901 1.945647 -0.874241 1.938322 1.922609 2.340793 1.926627 1.931669 -0.803124 -0.838064 1.922902 1.923524 1.940246 -0.785016 -0.714698 -0.715147 -0.721838 -0.764288 -0.837711 -0.786691 -0.738387 -0.776749 -0.722119 -0.777196 -0.722077 -0.729372 -0.818573 -0.742875 -0.813553 -0.902449 -0.777351 -0.818470 -0.813566 -0.806845 -0.809092 -0.836238 1.380789 -0.829845 -0.839030 -0.872657 -0.816097 -0.790811 -0.806907 -0.774754 -0.820842 0.277028 0.268395 0.278126 2.069988 -0.854533 2.028434 2.022797 2.423413 2.032820 2.022972 -0.763023 -0.812881 2.027658 2.027686 2.028051 -0.848437 -0.749869 -0.794411 -0.784162 -0.808488 -0.914985 -0.797840 -0.816184 -0.827692 -0.821573 -0.820552 -0.819150 -0.813795 -0.836153 -0.817870 -0.822949 -0.926324 -0.758541 -0.857070 -0.874299 -0.846020 -0.845989 -0.857505 1.333796 -0.807934 -0.863938 -0.928178 -0.858989 -0.780452 -0.773410 -0.752264 -0.790109 0.351094 0.348814 0.328046 -21.87121073 -0.59344587 -2.63281179 22.03709906 72.43169025 19.41993367 0.05706854 -25.28662053 3.52661305 -47.14506972 -322.5452 356.7735 -19.3103 -360.7209 -61.2061 -407.0091 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 Apr19-2024 11:30:55 Nodes: 1 Procs: 1 0 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Apr19-2024 11:30:56 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Apr19-2024 11:30:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Apr19-2024 11:30:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr19-2024 11:30:59 Nodes: 1 Procs: 1 Apr19-2024 11:30:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr19-2024 11:31:01 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7 -14.83802505 -14.92093722 -14.92733301 -14.94417169 -14.94758290 -14.94969641 -14.95336166 -14.95465851 -14.95540655 -14.95617328 -14.95635863 -14.95672578 -14.95672141 -14.95693226 -14.95701638 -14.95724869 -14.95731274 -14.95729278 -14.95729888 -14.95730890 GEOMETRY CONVERGED