ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:44:18 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.04 2.52 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun20-2024 02:44:18 Nodes: 1 Procs: 1 Jun20-2024 02:44:21 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:44:25 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.79 0.06 2.59 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun20-2024 02:44:18 Nodes: 1 Procs: 1 Jun20-2024 02:44:21 Nodes: 1 Procs: 1 0 Jun20-2024 02:44:25 Nodes: 1 Procs: 1 Jun20-2024 02:44:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:44:30 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.79 0.06 2.88 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun20-2024 02:44:18 Nodes: 1 Procs: 1 Jun20-2024 02:44:21 Nodes: 1 Procs: 1 0 Jun20-2024 02:44:25 Nodes: 1 Procs: 1 Jun20-2024 02:44:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:44:30 Nodes: 1 Procs: 1 Jun20-2024 02:44:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:44:36 Arsenic (TZP, 3p frozen) c11-41 c11-41 c11-41 c11-41 c11-41 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.04 1.29 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun20-2024 02:44:18 Nodes: 1 Procs: 1 Jun20-2024 02:44:21 Nodes: 1 Procs: 1 0 Jun20-2024 02:44:25 Nodes: 1 Procs: 1 Jun20-2024 02:44:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:44:30 Nodes: 1 Procs: 1 Jun20-2024 02:44:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 02:44:36 Nodes: 1 Procs: 1 Jun20-2024 02:44:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:44:42 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2211.0024999999996 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0.2971337E+00 (-1/4)Del**2(Rho)) -0.7428342E-01 Diamond 0.2516421E+00 Metallicity 0.2776814E+01 Ellipticity 0.7081858E-02 Gb(Abramov) 0.8390082E-01 Vb(Abramov) -0.9351821E-01 Hb(Abramov) -0.9617396E-02 Ex_ueg -0.2142694E-01 Ec_ueg -0.3564205E-02 Delta_ex -0.2701270E-01 Delta_ec 0.9430172E-02 Delta_et -0.1087910E+00 Pxc 0.6011702E+01 Qxc -0.2864497E+01 3,-1 46 3 +1 -2.662500 -0.185205 0.909118 Rho 0.2439233E-01 |GRAD(Rho)| 0.1373082E-14 GRAD(Rho)x -0.8075186E-15 GRAD(Rho)y -0.6398104E-15 GRAD(Rho)z -0.9076960E-15 Laplacian 0.8771517E-01 (-1/4)Del**2(Rho)) -0.2192879E-01 Diamond 0.9095271E-02 Metallicity 0.1611736E+01 Ellipticity -0.2277487E+01 Gb(Abramov) 0.2050977E-01 Vb(Abramov) -0.1909074E-01 Hb(Abramov) 0.1419026E-02 Ex_ueg -0.5224637E-02 Ec_ueg -0.1058168E-02 Delta_ex -0.5195824E-02 Delta_ec 0.1088750E-02 Delta_et -0.9652376E-02 Pxc 0.4937437E+01 Qxc -0.4772282E+01 3,+1 47 3 +1 -1.703313 -1.667988 1.624205 Rho 0.3335170E-02 |GRAD(Rho)| 0.1624803E-14 GRAD(Rho)x -0.1230526E-14 GRAD(Rho)y -0.8597920E-15 GRAD(Rho)z 0.6217306E-15 Laplacian 0.1209736E-01 (-1/4)Del**2(Rho)) -0.3024341E-02 Diamond 0.1276135E-03 Metallicity 0.4240844E+00 Ellipticity -0.1474480E+01 Gb(Abramov) 0.2229990E-02 Vb(Abramov) -0.1435639E-02 Hb(Abramov) 0.7943510E-03 Ex_ueg -0.3680236E-03 Ec_ueg -0.7598731E-04 Delta_ex -0.4999630E-03 Delta_ec 0.2780016E-03 Delta_et -0.1378912E-02 Pxc 0.4843225E+01 Qxc -0.1798418E+01 3,+1 48 3 -1 -2.054099 1.448001 0.488785 Rho 0.5033207E-01 |GRAD(Rho)| 0.2172796E-14 GRAD(Rho)x -0.1079345E-14 GRAD(Rho)y 0.1867579E-14 GRAD(Rho)z -0.2611595E-15 Laplacian 0.1931890E+00 (-1/4)Del**2(Rho)) -0.4829725E-01 Diamond 0.9587774E-01 Metallicity 0.2447403E+01 Ellipticity 0.4304018E-01 Gb(Abramov) 0.5189863E-01 Vb(Abramov) -0.5550002E-01 Hb(Abramov) -0.3601388E-02 Ex_ueg -0.1372497E-01 Ec_ueg -0.2433238E-02 Delta_ex -0.1580278E-01 Delta_ec 0.5531708E-02 Delta_et -0.5836651E-01 Pxc 0.5640621E+01 Qxc -0.2856764E+01 3,-1 49 3 +1 -2.152109 1.074825 1.639883 Rho 0.1893776E-01 |GRAD(Rho)| 0.1929708E-13 GRAD(Rho)x -0.1636679E-13 GRAD(Rho)y -0.1019731E-13 GRAD(Rho)z -0.7213515E-15 Laplacian 0.6398112E-01 (-1/4)Del**2(Rho)) -0.1599528E-01 Diamond 0.3831643E-02 Metallicity 0.1449136E+01 Ellipticity -0.1662841E+01 Gb(Abramov) 0.1452674E-01 Vb(Abramov) -0.1305821E-01 Hb(Abramov) 0.1468537E-02 Ex_ueg -0.3728121E-02 Ec_ueg -0.7886224E-03 Delta_ex -0.3401616E-02 Delta_ec 0.5576569E-03 Delta_et -0.4804819E-02 Pxc 0.4727384E+01 Qxc -0.6099838E+01 3,+1 50 3 -1 -3.244885 1.877229 0.042596 Rho 0.1909503E+00 |GRAD(Rho)| 0.4971317E-15 GRAD(Rho)x -0.1492675E-15 GRAD(Rho)y 0.3519591E-15 GRAD(Rho)z 0.3177797E-15 Laplacian 0.7144958E+00 (-1/4)Del**2(Rho)) -0.1786240E+00 Diamond 0.1936393E+01 Metallicity 0.6106807E+01 Ellipticity 0.5445982E-01 Gb(Abramov) 0.3008863E+00 Vb(Abramov) -0.4231487E+00 Hb(Abramov) -0.1222624E+00 Ex_ueg -0.8121052E-01 Ec_ueg -0.1111471E-01 Delta_ex -0.8150823E-01 Delta_ec 0.1705329E-01 Delta_et -0.2335700E+00 Pxc 0.7306583E+01 Qxc -0.4779619E+01 3,-1 51 3 +1 -0.427745 1.625650 0.104914 Rho 0.1096502E-01 |GRAD(Rho)| 0.3950184E-16 GRAD(Rho)x -0.2616707E-16 GRAD(Rho)y 0.2849144E-16 GRAD(Rho)z -0.7994879E-17 Laplacian 0.4361497E-01 (-1/4)Del**2(Rho)) -0.1090374E-01 Diamond 0.1601445E-02 Metallicity 0.8550528E+00 Ellipticity -0.1503636E+01 Gb(Abramov) 0.8823042E-02 Vb(Abramov) -0.6742340E-02 Hb(Abramov) 0.2080702E-02 Ex_ueg -0.1799136E-02 Ec_ueg -0.4120038E-03 Delta_ex -0.2112216E-02 Delta_ec 0.5992873E-03 Delta_et -0.4368548E-02 Pxc 0.4366795E+01 Qxc -0.3524547E+01 3,+1 52 3 +1 -2.782220 0.452781 0.040280 Rho 0.2492554E-01 |GRAD(Rho)| 0.4113680E-16 GRAD(Rho)x -0.3914632E-16 GRAD(Rho)y -0.2555763E-17 GRAD(Rho)z -0.1238022E-16 Laplacian 0.9484892E-01 (-1/4)Del**2(Rho)) -0.2371223E-01 Diamond 0.9031621E-02 Metallicity 0.1545214E+01 Ellipticity -0.1777560E+01 Gb(Abramov) 0.2191490E-01 Vb(Abramov) -0.2011756E-01 Hb(Abramov) 0.1797334E-02 Ex_ueg -0.5377469E-02 Ec_ueg -0.1084966E-02 Delta_ex -0.5532087E-02 Delta_ec 0.9626510E-03 Delta_et -0.8642687E-02 Pxc 0.4956347E+01 Qxc -0.5746721E+01 3,+1 53 3 +1 -0.692231 -0.725323 1.624605 Rho 0.5824784E-02 |GRAD(Rho)| 0.3419821E-14 GRAD(Rho)x 0.1309606E-14 GRAD(Rho)y -0.2316000E-14 GRAD(Rho)z 0.2148547E-14 Laplacian 0.2128225E-01 (-1/4)Del**2(Rho)) -0.5320563E-02 Diamond 0.3306055E-03 Metallicity 0.6105603E+00 Ellipticity -0.1354253E+01 Gb(Abramov) 0.4088463E-02 Vb(Abramov) -0.2856363E-02 Hb(Abramov) 0.1232100E-02 Ex_ueg -0.7740306E-03 Ec_ueg -0.1825775E-03 Delta_ex -0.8789111E-03 Delta_ec 0.2930378E-03 Delta_et -0.1815431E-02 Pxc 0.4239464E+01 Qxc -0.2999310E+01 3,+1 54 3 +1 -0.526453 2.275100 1.597535 Rho 0.4012944E-02 |GRAD(Rho)| 0.2224077E-16 GRAD(Rho)x 0.5397107E-17 GRAD(Rho)y -0.5008102E-17 GRAD(Rho)z -0.2098671E-16 Laplacian 0.1622956E-01 (-1/4)Del**2(Rho)) -0.4057389E-02 Diamond 0.2461258E-03 Metallicity 0.4302738E+00 Ellipticity -0.1654359E+01 Gb(Abramov) 0.2995891E-02 Vb(Abramov) -0.1934393E-02 Hb(Abramov) 0.1061498E-02 Ex_ueg -0.4709800E-03 Ec_ueg -0.1046862E-03 Delta_ex -0.7297015E-03 Delta_ec 0.4320560E-03 Delta_et -0.2228666E-02 Pxc 0.4498969E+01 Qxc -0.1688905E+01 3,+1 55 3 +1 -1.683833 -0.343423 -1.289089 Rho 0.6726380E-02 |GRAD(Rho)| 0.1503488E-15 GRAD(Rho)x 0.2039337E-16 GRAD(Rho)y 0.4832243E-16 GRAD(Rho)z 0.1409035E-15 Laplacian 0.2138768E-01 (-1/4)Del**2(Rho)) -0.5346920E-02 Diamond 0.4853374E-03 Metallicity 0.7722393E+00 Ellipticity -0.2030972E+01 Gb(Abramov) 0.4252797E-02 Vb(Abramov) -0.3158674E-02 Hb(Abramov) 0.1094123E-02 Ex_ueg -0.9377641E-03 Ec_ueg -0.2219461E-03 Delta_ex -0.9660818E-03 Delta_ec 0.3853843E-03 Delta_et -0.2398598E-02 Pxc 0.4225188E+01 Qxc -0.2506801E+01 3,+1 56 3 -1 -2.431111 0.014705 1.357801 Rho 0.2583955E-01 |GRAD(Rho)| 0.1525057E-15 GRAD(Rho)x -0.3287657E-16 GRAD(Rho)y 0.1374219E-16 GRAD(Rho)z 0.1482845E-15 Laplacian 0.9854728E-01 (-1/4)Del**2(Rho)) -0.2463682E-01 Diamond 0.1544671E-01 Metallicity 0.1579223E+01 Ellipticity 0.8371391E+01 Gb(Abramov) 0.2290905E-01 Vb(Abramov) -0.2118128E-01 Hb(Abramov) 0.1727768E-02 Ex_ueg -0.5641981E-02 Ec_ueg -0.1131076E-02 Delta_ex -0.6386978E-02 Delta_ec 0.2035607E-02 Delta_et -0.1803841E-01 Pxc 0.4988152E+01 Qxc -0.3137629E+01 3,-1 57 3 -1 -2.903202 -0.118814 2.425226 Rho 0.1664107E+00 |GRAD(Rho)| 0.3309796E-15 GRAD(Rho)x 0.1977043E-15 GRAD(Rho)y 0.2629190E-16 GRAD(Rho)z 0.2641388E-15 Laplacian 0.6419164E+00 (-1/4)Del**2(Rho)) -0.1604791E+00 Diamond 0.1487040E+01 Metallicity 0.5404679E+01 Ellipticity 0.3222486E-01 Gb(Abramov) 0.2515424E+00 Vb(Abramov) -0.3426057E+00 Hb(Abramov) -0.9106330E-01 Ex_ueg -0.6760205E-01 Ec_ueg -0.9502179E-02 Delta_ex -0.7084674E-01 Delta_ec 0.1607395E-01 Delta_et -0.2174388E+00 Pxc 0.7114374E+01 Qxc -0.4407550E+01 3,-1 58 3 +1 -2.381041 0.049952 1.437299 Rho 0.2582424E-01 |GRAD(Rho)| 0.8046128E-14 GRAD(Rho)x -0.3442001E-14 GRAD(Rho)y -0.1243917E-14 GRAD(Rho)z 0.7165575E-14 Laplacian 0.9599060E-01 (-1/4)Del**2(Rho)) -0.2399765E-01 Diamond 0.1353859E-01 Metallicity 0.1619685E+01 Ellipticity -0.8532956E+01 Gb(Abramov) 0.2247654E-01 Vb(Abramov) -0.2095543E-01 Hb(Abramov) 0.1521112E-02 Ex_ueg -0.5637526E-02 Ec_ueg -0.1130303E-02 Delta_ex -0.6064814E-02 Delta_ec 0.1705150E-02 Delta_et -0.1515535E-01 Pxc 0.4987626E+01 Qxc -0.3556763E+01 3,+1 59 3 -1 -2.606369 0.389640 3.873821 Rho 0.2049499E+00 |GRAD(Rho)| 0.2245536E-15 GRAD(Rho)x 0.2220446E-15 GRAD(Rho)y 0.2463849E-16 GRAD(Rho)z -0.2265983E-16 Laplacian 0.7644804E+00 (-1/4)Del**2(Rho)) -0.1911201E+00 Diamond 0.2241231E+01 Metallicity 0.6421840E+01 Ellipticity 0.8314332E-02 Gb(Abramov) 0.3319705E+00 Vb(Abramov) -0.4728210E+00 Hb(Abramov) -0.1408504E+00 Ex_ueg -0.8924459E-01 Ec_ueg -0.1204995E-01 Delta_ex -0.8870073E-01 Delta_ec 0.1772883E-01 Delta_et -0.2436974E+00 Pxc 0.7406223E+01 Qxc -0.5003193E+01 3,-1 60 3 -1 -2.842265 -1.697992 -0.088571 Rho 0.1171634E+00 |GRAD(Rho)| 0.7126631E-16 GRAD(Rho)x 0.4800305E-16 GRAD(Rho)y -0.5076777E-16 GRAD(Rho)z 0.1404381E-16 Laplacian 0.5000273E+00 (-1/4)Del**2(Rho)) -0.1250068E+00 Diamond 0.7821834E+00 Metallicity 0.3866096E+01 Ellipticity 0.2699979E-01 Gb(Abramov) 0.1638859E+00 Vb(Abramov) -0.2027650E+00 Hb(Abramov) -0.3887911E-01 Ex_ueg -0.4234228E-01 Ec_ueg -0.6375997E-02 Delta_ex -0.5098877E-01 Delta_ec 0.1418332E-01 Delta_et -0.1826777E+00 Pxc 0.6640887E+01 Qxc -0.3594981E+01 3,-1 61 3 -1 -1.644395 -0.360708 -1.770654 Rho 0.7149352E-02 |GRAD(Rho)| 0.4515159E-18 GRAD(Rho)x -0.3492930E-18 GRAD(Rho)y 0.1807653E-18 GRAD(Rho)z 0.2217767E-18 Laplacian 0.2388511E-01 (-1/4)Del**2(Rho)) -0.5971278E-02 Diamond 0.9920267E-03 Metallicity 0.7654739E+00 Ellipticity 0.7242889E+00 Gb(Abramov) 0.4742662E-02 Vb(Abramov) -0.3514045E-02 Hb(Abramov) 0.1228616E-02 Ex_ueg -0.1017202E-02 Ec_ueg -0.2405494E-03 Delta_ex -0.1327026E-02 Delta_ec 0.8454822E-03 Delta_et -0.5074589E-02 Pxc 0.4228663E+01 Qxc -0.1569549E+01 3,-1 62 3 +1 -1.284324 -1.233658 0.107818 Rho 0.9193052E-02 |GRAD(Rho)| 0.1946436E-16 GRAD(Rho)x -0.1159443E-17 GRAD(Rho)y -0.1937384E-16 GRAD(Rho)z -0.1473596E-17 Laplacian 0.3394320E-01 (-1/4)Del**2(Rho)) -0.8485800E-02 Diamond 0.9597550E-03 Metallicity 0.8190176E+00 Ellipticity -0.1489761E+01 Gb(Abramov) 0.6815536E-02 Vb(Abramov) -0.5145273E-02 Hb(Abramov) 0.1670263E-02 Ex_ueg -0.1422322E-02 Ec_ueg -0.3315923E-03 Delta_ex -0.1562678E-02 Delta_ec 0.4518193E-03 Delta_et -0.3161977E-02 Pxc 0.4289370E+01 Qxc -0.3458634E+01 3,+1 63 3 +3 -1.478298 -1.460354 1.452688 Rho 0.3257753E-02 |GRAD(Rho)| 0.2048535E-13 GRAD(Rho)x 0.1408238E-14 GRAD(Rho)y 0.1868236E-13 GRAD(Rho)z 0.8284689E-14 Laplacian 0.1213050E-01 (-1/4)Del**2(Rho)) -0.3032625E-02 Diamond 0.8097418E-04 Metallicity 0.4066910E+00 Ellipticity -0.4905591E+00 Gb(Abramov) 0.2227307E-02 Vb(Abramov) -0.1421989E-02 Hb(Abramov) 0.8053181E-03 Ex_ueg -0.3566776E-03 Ec_ueg -0.7272495E-04 Delta_ex -0.4282523E-03 Delta_ec 0.1525113E-03 Delta_et -0.8230468E-03 Pxc 0.4904474E+01 Qxc -0.2808004E+01 3,+3 64 3 -1 -1.836560 0.346828 1.738764 Rho 0.3237114E-01 |GRAD(Rho)| 0.7671941E-16 GRAD(Rho)x -0.2739633E-16 GRAD(Rho)y -0.6434261E-17 GRAD(Rho)z 0.7137163E-16 Laplacian 0.1301538E+00 (-1/4)Del**2(Rho)) -0.3253845E-01 Diamond 0.3781479E-01 Metallicity 0.1740817E+01 Ellipticity 0.1487006E+00 Gb(Abramov) 0.3113288E-01 Vb(Abramov) -0.2972731E-01 Hb(Abramov) 0.1405570E-02 Ex_ueg -0.7619546E-02 Ec_ueg -0.1466550E-02 Delta_ex -0.9717908E-02 Delta_ec 0.4065064E-02 Delta_et -0.3812974E-01 Pxc 0.5195560E+01 Qxc -0.2390592E+01 3,-1 65 3 +1 -0.216533 0.981339 1.564258 Rho 0.6060657E-02 |GRAD(Rho)| 0.4382567E-16 GRAD(Rho)x -0.2713363E-16 GRAD(Rho)y -0.1934282E-16 GRAD(Rho)z -0.2846596E-16 Laplacian 0.2296467E-01 (-1/4)Del**2(Rho)) -0.5741168E-02 Diamond 0.3875801E-03 Metallicity 0.6045318E+00 Ellipticity -0.1360555E+01 Gb(Abramov) 0.4405898E-02 Vb(Abramov) -0.3070629E-02 Hb(Abramov) 0.1335269E-02 Ex_ueg -0.8161025E-03 Ec_ueg -0.1928389E-03 Delta_ex -0.9656501E-03 Delta_ec 0.3304475E-03 Delta_et -0.2055746E-02 Pxc 0.4232042E+01 Qxc -0.2922250E+01 3,+1 66 3 -1 -2.528920 1.312056 2.590585 Rho 0.6860122E-01 |GRAD(Rho)| 0.4661660E-13 GRAD(Rho)x 0.1969770E-13 GRAD(Rho)y 0.4061533E-13 GRAD(Rho)z 0.1164058E-13 Laplacian 0.2970216E+00 (-1/4)Del**2(Rho)) -0.7425541E-01 Diamond 0.2431852E+00 Metallicity 0.2667134E+01 Ellipticity 0.2260749E-01 Gb(Abramov) 0.8251179E-01 Vb(Abramov) -0.9076818E-01 Hb(Abramov) -0.8256384E-02 Ex_ueg -0.2074090E-01 Ec_ueg -0.3466324E-02 Delta_ex -0.2683079E-01 Delta_ec 0.9420260E-02 Delta_et -0.1080060E+00 Pxc 0.5983543E+01 Qxc -0.2848201E+01 3,-1 67 3 +1 -0.024432 0.013264 3.171767 Rho 0.1101742E-01 |GRAD(Rho)| 0.1096958E-13 GRAD(Rho)x 0.5509115E-14 GRAD(Rho)y 0.9478413E-14 GRAD(Rho)z -0.3756297E-15 Laplacian 0.5091083E-01 (-1/4)Del**2(Rho)) -0.1272771E-01 Diamond 0.1741916E-02 Metallicity 0.7383621E+00 Ellipticity -0.1264254E+01 Gb(Abramov) 0.1005142E-01 Vb(Abramov) -0.7375122E-02 Hb(Abramov) 0.2676293E-02 Ex_ueg -0.1810610E-02 Ec_ueg -0.4144017E-03 Delta_ex -0.2423375E-02 Delta_ec 0.6187907E-03 Delta_et -0.4577273E-02 Pxc 0.4369214E+01 Qxc -0.3916308E+01 3,+1 68 3 -1 -1.610305 -3.003985 0.243965 Rho 0.1416039E+00 |GRAD(Rho)| 0.2470991E-13 GRAD(Rho)x -0.2261925E-13 GRAD(Rho)y 0.8603198E-14 GRAD(Rho)z -0.4993415E-14 Laplacian 0.6093513E+00 (-1/4)Del**2(Rho)) -0.1523378E+00 Diamond 0.1154576E+01 Metallicity 0.4350482E+01 Ellipticity 0.3847681E-01 Gb(Abramov) 0.2120157E+00 Vb(Abramov) -0.2716936E+00 Hb(Abramov) -0.5967787E-01 Ex_ueg -0.5451114E-01 Ec_ueg -0.7908226E-02 Delta_ex -0.6454652E-01 Delta_ec 0.1572531E-01 Delta_et -0.2076984E+00 Pxc 0.6892966E+01 Qxc -0.4104626E+01 3,-1 69 3 -1 -1.705343 2.809286 0.256373 Rho 0.1598395E+00 |GRAD(Rho)| 0.9204584E-13 GRAD(Rho)x -0.7308095E-13 GRAD(Rho)y 0.5579628E-13 GRAD(Rho)z -0.4287932E-14 Laplacian 0.6803849E+00 (-1/4)Del**2(Rho)) -0.1700962E+00 Diamond 0.1466589E+01 Metallicity 0.4767956E+01 Ellipticity 0.3620651E-01 Gb(Abramov) 0.2485660E+00 Vb(Abramov) -0.3270358E+00 Hb(Abramov) -0.7846981E-01 Ex_ueg -0.6406646E-01 Ec_ueg -0.9076333E-02 Delta_ex -0.7402476E-01 Delta_ec 0.1663807E-01 Delta_et -0.2224831E+00 Pxc 0.7058628E+01 Qxc -0.4449120E+01 3,-1 70 3 -1 -1.556844 -0.496624 3.149663 Rho 0.1523874E+00 |GRAD(Rho)| 0.1477837E-13 GRAD(Rho)x 0.6372398E-14 GRAD(Rho)y 0.1332956E-13 GRAD(Rho)z 0.3401007E-15 Laplacian 0.6353981E+00 (-1/4)Del**2(Rho)) -0.1588495E+00 Diamond 0.1337386E+01 Metallicity 0.4715008E+01 Ellipticity 0.1630872E-01 Gb(Abramov) 0.2307292E+00 Vb(Abramov) -0.3026088E+00 Hb(Abramov) -0.7187963E-01 Ex_ueg -0.6011514E-01 Ec_ueg -0.8596518E-02 Delta_ex -0.6874622E-01 Delta_ec 0.1649531E-01 Delta_et -0.2210949E+00 Pxc 0.6992964E+01 Qxc -0.4167621E+01 3,-1 71 3 +3 -0.022839 -0.003309 1.876080 Rho 0.3537452E-02 |GRAD(Rho)| 0.3157855E-12 GRAD(Rho)x 0.2427312E-12 GRAD(Rho)y -0.3655272E-13 GRAD(Rho)z 0.1986603E-12 Laplacian 0.1308583E-01 (-1/4)Del**2(Rho)) -0.3271457E-02 Diamond 0.6382568E-04 Metallicity 0.4324768E+00 Ellipticity -0.2055380E+00 Gb(Abramov) 0.2416776E-02 Vb(Abramov) -0.1562095E-02 Hb(Abramov) 0.8546807E-03 Ex_ueg -0.3980819E-03 Ec_ueg -0.8452674E-04 Delta_ex -0.4212543E-03 Delta_ec 0.7565885E-04 Delta_et -0.5094809E-03 Pxc 0.4709538E+01 Qxc -0.5567813E+01 3,+3 72 3 -1 -1.226139 -4.506008 0.330086 Rho 0.2055568E+00 |GRAD(Rho)| 0.7724950E-13 GRAD(Rho)x 0.2423452E-13 GRAD(Rho)y 0.7272817E-13 GRAD(Rho)z 0.9528186E-14 Laplacian 0.7805349E+00 (-1/4)Del**2(Rho)) -0.1951337E+00 Diamond 0.2285996E+01 Metallicity 0.6320830E+01 Ellipticity 0.5136952E-02 Gb(Abramov) 0.3356570E+00 Vb(Abramov) -0.4761802E+00 Hb(Abramov) -0.1405233E+00 Ex_ueg -0.8959717E-01 Ec_ueg -0.1209074E-01 Delta_ex -0.9056375E-01 Delta_ec 0.1796422E-01 Delta_et -0.2465479E+00 Pxc 0.7410395E+01 Qxc -0.5041339E+01 3,-1 73 3 +1 1.051089 -1.123867 -1.332099 Rho 0.7301377E-02 |GRAD(Rho)| 0.2404105E-16 GRAD(Rho)x -0.1387199E-16 GRAD(Rho)y 0.2915249E-18 GRAD(Rho)z 0.1963301E-16 Laplacian 0.2538123E-01 (-1/4)Del**2(Rho)) -0.6345307E-02 Diamond 0.7377877E-03 Metallicity 0.7460623E+00 Ellipticity -0.2413408E+01 Gb(Abramov) 0.5019204E-02 Vb(Abramov) -0.3693101E-02 Hb(Abramov) 0.1326103E-02 Ex_ueg -0.1046144E-02 Ec_ueg -0.2472563E-03 Delta_ex -0.1221660E-02 Delta_ec 0.5515285E-03 Delta_et -0.3448451E-02 Pxc 0.4231010E+01 Qxc -0.2215045E+01 3,+1 74 3 -1 -0.170424 -1.593301 3.142663 Rho 0.1140477E+00 |GRAD(Rho)| 0.2658370E-13 GRAD(Rho)x 0.9113519E-14 GRAD(Rho)y 0.2212938E-13 GRAD(Rho)z 0.1157271E-13 Laplacian 0.4895178E+00 (-1/4)Del**2(Rho)) -0.1223795E+00 Diamond 0.7357684E+00 Metallicity 0.3775625E+01 Ellipticity 0.4246487E-01 Gb(Abramov) 0.1585961E+00 Vb(Abramov) -0.1948128E+00 Hb(Abramov) -0.3621667E-01 Ex_ueg -0.4084765E-01 Ec_ueg -0.6183601E-02 Delta_ex -0.4952320E-01 Delta_ec 0.1382790E-01 Delta_et -0.1769912E+00 Pxc 0.6605803E+01 Qxc -0.3581397E+01 3,-1 75 3 -1 -0.761870 0.206711 0.131190 Rho 0.1633143E+00 |GRAD(Rho)| 0.1080569E-12 GRAD(Rho)x 0.8231610E-13 GRAD(Rho)y 0.5840467E-13 GRAD(Rho)z 0.3859066E-13 Laplacian 0.3944278E+00 (-1/4)Del**2(Rho)) -0.9860696E-01 Diamond 0.9025758E+00 Metallicity 0.8524835E+01 Ellipticity 0.1821554E-02 Gb(Abramov) 0.2058393E+00 Vb(Abramov) -0.3130717E+00 Hb(Abramov) -0.1072324E+00 Ex_ueg -0.6593015E-01 Ec_ueg -0.9301199E-02 Delta_ex -0.4341170E-01 Delta_ec 0.1007063E-01 Delta_et -0.1362854E+00 Pxc 0.7088349E+01 Qxc -0.4310721E+01 3,-1 76 3 +1 0.454309 1.578984 -1.376551 Rho 0.6912168E-02 |GRAD(Rho)| 0.5227254E-17 GRAD(Rho)x 0.2961124E-17 GRAD(Rho)y 0.2633033E-17 GRAD(Rho)z 0.3409263E-17 Laplacian 0.2415842E-01 (-1/4)Del**2(Rho)) -0.6039605E-02 Diamond 0.6459783E-03 Metallicity 0.7154321E+00 Ellipticity -0.2243040E+01 Gb(Abramov) 0.4746558E-02 Vb(Abramov) -0.3453511E-02 Hb(Abramov) 0.1293047E-02 Ex_ueg -0.9724578E-03 Ec_ueg -0.2301071E-03 Delta_ex -0.1144784E-02 Delta_ec 0.5183698E-03 Delta_et -0.3194807E-02 Pxc 0.4226110E+01 Qxc -0.2208432E+01 3,+1 77 3 +1 1.228972 1.838290 1.500835 Rho 0.2591370E-01 |GRAD(Rho)| 0.4544574E-16 GRAD(Rho)x -0.8057314E-17 GRAD(Rho)y -0.2516259E-16 GRAD(Rho)z -0.3697619E-16 Laplacian 0.9252228E-01 (-1/4)Del**2(Rho)) -0.2313057E-01 Diamond 0.1133582E-01 Metallicity 0.1690114E+01 Ellipticity -0.3270048E+01 Gb(Abramov) 0.2193593E-01 Vb(Abramov) -0.2074129E-01 Hb(Abramov) 0.1194640E-02 Ex_ueg -0.5663580E-02 Ec_ueg -0.1134827E-02 Delta_ex -0.5667205E-02 Delta_ec 0.1315289E-02 Delta_et -0.1176489E-01 Pxc 0.4990699E+01 Qxc -0.4308714E+01 3,+1 78 3 +1 2.023281 1.320427 1.511655 Rho 0.1882232E-01 |GRAD(Rho)| 0.5775056E-13 GRAD(Rho)x 0.5111131E-13 GRAD(Rho)y -0.7326501E-14 GRAD(Rho)z -0.2586665E-13 Laplacian 0.5942930E-01 (-1/4)Del**2(Rho)) -0.1485732E-01 Diamond 0.3898256E-02 Metallicity 0.1544310E+01 Ellipticity -0.2056563E+01 Gb(Abramov) 0.1372893E-01 Vb(Abramov) -0.1260054E-01 Hb(Abramov) 0.1128390E-02 Ex_ueg -0.3697849E-02 Ec_ueg -0.7830133E-03 Delta_ex -0.3212690E-02 Delta_ec 0.6225562E-03 Delta_et -0.5275619E-02 Pxc 0.4722587E+01 Qxc -0.5160481E+01 3,+1 79 3 -1 0.397244 1.576815 -1.741768 Rho 0.7139614E-02 |GRAD(Rho)| 0.1016490E-16 GRAD(Rho)x 0.3436288E-17 GRAD(Rho)y 0.8669851E-17 GRAD(Rho)z 0.4043623E-17 Laplacian 0.2520945E-01 (-1/4)Del**2(Rho)) -0.6302363E-02 Diamond 0.1076702E-02 Metallicity 0.7236151E+00 Ellipticity 0.9396399E+00 Gb(Abramov) 0.4961656E-02 Vb(Abramov) -0.3620949E-02 Hb(Abramov) 0.1340707E-02 Ex_ueg -0.1015355E-02 Ec_ueg -0.2401201E-03 Delta_ex -0.1418475E-02 Delta_ec 0.9249327E-03 Delta_et -0.5538118E-02 Pxc 0.4228531E+01 Qxc -0.1533598E+01 3,-1 80 3 +1 1.692435 -0.460976 0.184823 Rho 0.8946054E-02 |GRAD(Rho)| 0.5277517E-17 GRAD(Rho)x -0.2171184E-19 GRAD(Rho)y 0.5140755E-17 GRAD(Rho)z -0.1193461E-17 Laplacian 0.3530138E-01 (-1/4)Del**2(Rho)) -0.8825345E-02 Diamond 0.9557003E-03 Metallicity 0.7525592E+00 Ellipticity -0.1400442E+01 Gb(Abramov) 0.6990496E-02 Vb(Abramov) -0.5155647E-02 Hb(Abramov) 0.1834849E-02 Ex_ueg -0.1371599E-02 Ec_ueg -0.3204900E-03 Delta_ex -0.1611304E-02 Delta_ec 0.4652954E-03 Delta_et -0.3237890E-02 Pxc 0.4279693E+01 Qxc -0.3462969E+01 3,+1 81 3 -1 2.366168 1.555560 2.623254 Rho 0.9595325E-01 |GRAD(Rho)| 0.3570090E-10 GRAD(Rho)x 0.3321537E-10 GRAD(Rho)y -0.4183970E-11 GRAD(Rho)z -0.1240112E-10 Laplacian 0.3760682E+00 (-1/4)Del**2(Rho)) -0.9401705E-01 Diamond 0.4388756E+00 Metallicity 0.3685072E+01 Ellipticity 0.2556618E-01 Gb(Abramov) 0.1204213E+00 Vb(Abramov) -0.1468256E+00 Hb(Abramov) -0.2640425E-01 Ex_ueg -0.3244377E-01 Ec_ueg -0.5080573E-02 Delta_ex -0.3618869E-01 Delta_ec 0.1038507E-01 Delta_et -0.1277124E+00 Pxc 0.6385848E+01 Qxc -0.3484684E+01 3,-1 82 3 -1 1.304531 2.480657 2.403789 Rho 0.1745131E+00 |GRAD(Rho)| 0.2257780E-15 GRAD(Rho)x 0.5203154E-16 GRAD(Rho)y -0.1977585E-15 GRAD(Rho)z 0.9570795E-16 Laplacian 0.6641374E+00 (-1/4)Del**2(Rho)) -0.1660343E+00 Diamond 0.1610286E+01 Metallicity 0.5654599E+01 Ellipticity 0.3516601E-01 Gb(Abramov) 0.2671658E+00 Vb(Abramov) -0.3682973E+00 Hb(Abramov) -0.1011315E+00 Ex_ueg -0.7202594E-01 Ec_ueg -0.1003076E-01 Delta_ex -0.7402153E-01 Delta_ec 0.1615783E-01 Delta_et -0.2190557E+00 Pxc 0.7180509E+01 Qxc -0.4581156E+01 3,-1 83 3 -1 0.360768 1.575130 3.092992 Rho 0.1803928E+00 |GRAD(Rho)| 0.6172807E-11 GRAD(Rho)x -0.6111407E-11 GRAD(Rho)y -0.6822760E-12 GRAD(Rho)z 0.5373459E-12 Laplacian 0.7390575E+00 (-1/4)Del**2(Rho)) -0.1847644E+00 Diamond 0.1857529E+01 Metallicity 0.5369908E+01 Ellipticity 0.1936060E-01 Gb(Abramov) 0.2885375E+00 Vb(Abramov) -0.3923107E+00 Hb(Abramov) -0.1037732E+00 Ex_ueg -0.7527959E-01 Ec_ueg -0.1041672E-01 Delta_ex -0.8300501E-01 Delta_ec 0.1772527E-01 Delta_et -0.2408599E+00 Pxc 0.7226805E+01 Qxc -0.4682862E+01 3,-1 84 3 -1 0.110463 -3.776715 0.058485 Rho 0.1372709E+00 |GRAD(Rho)| 0.1267652E-15 GRAD(Rho)x 0.5052382E-16 GRAD(Rho)y -0.8323962E-16 GRAD(Rho)z -0.8116609E-16 Laplacian 0.5530880E+00 (-1/4)Del**2(Rho)) -0.1382720E+00 Diamond 0.1024966E+01 Metallicity 0.4551098E+01 Ellipticity 0.6056188E-01 Gb(Abramov) 0.1970629E+00 Vb(Abramov) -0.2558538E+00 Hb(Abramov) -0.5879090E-01 Ex_ueg -0.5229854E-01 Ec_ueg -0.7633714E-02 Delta_ex -0.5831812E-01 Delta_ec 0.1468977E-01 Delta_et -0.1937292E+00 Pxc 0.6850995E+01 Qxc -0.3969981E+01 3,-1 85 3 +1 0.440781 -2.765861 0.145690 Rho 0.2783385E-01 |GRAD(Rho)| 0.5556516E-16 GRAD(Rho)x -0.9772133E-17 GRAD(Rho)y -0.5469889E-16 GRAD(Rho)z 0.1547407E-18 Laplacian 0.1064087E+00 (-1/4)Del**2(Rho)) -0.2660218E-01 Diamond 0.1525755E-01 Metallicity 0.1655482E+01 Ellipticity -0.3684986E+01 Gb(Abramov) 0.2507470E-01 Vb(Abramov) -0.2354721E-01 Hb(Abramov) 0.1527487E-02 Ex_ueg -0.6229923E-02 Ec_ueg -0.1232426E-02 Delta_ex -0.6728677E-02 Delta_ec 0.1658208E-02 Delta_et -0.1504565E-01 Pxc 0.5055009E+01 Qxc -0.4057800E+01 3,+1 86 3 -1 0.143133 -2.864260 2.613841 Rho 0.9758189E-01 |GRAD(Rho)| 0.1384147E-14 GRAD(Rho)x 0.9276366E-15 GRAD(Rho)y 0.8617036E-15 GRAD(Rho)z 0.5593026E-15 Laplacian 0.4039414E+00 (-1/4)Del**2(Rho)) -0.1009853E+00 Diamond 0.5017801E+00 Metallicity 0.3528392E+01 Ellipticity 0.3092283E-01 Gb(Abramov) 0.1267096E+00 Vb(Abramov) -0.1524338E+00 Hb(Abramov) -0.2572420E-01 Ex_ueg -0.3318007E-01 Ec_ueg -0.5178806E-02 Delta_ex -0.3938939E-01 Delta_ec 0.1176668E-01 Delta_et -0.1459702E+00 Pxc 0.6406897E+01 Qxc -0.3347536E+01 3,-1 87 3 -1 0.580156 -1.770369 1.697267 Rho 0.2905553E-01 |GRAD(Rho)| 0.4699962E-16 GRAD(Rho)x 0.1567466E-16 GRAD(Rho)y -0.8159415E-17 GRAD(Rho)z 0.4355105E-16 Laplacian 0.1143121E+00 (-1/4)Del**2(Rho)) -0.2857802E-01 Diamond 0.2813110E-01 Metallicity 0.1655398E+01 Ellipticity 0.1622345E+00 Gb(Abramov) 0.2693668E-01 Vb(Abramov) -0.2529534E-01 Hb(Abramov) 0.1641342E-02 Ex_ueg -0.6597156E-02 Ec_ueg -0.1294994E-02 Delta_ex -0.8268033E-02 Delta_ec 0.3485481E-02 Delta_et -0.3172425E-01 Pxc 0.5094353E+01 Qxc -0.2372135E+01 3,-1 88 3 +1 0.121033 -2.415560 1.534309 Rho 0.1851500E-01 |GRAD(Rho)| 0.7711255E-15 GRAD(Rho)x 0.2785595E-15 GRAD(Rho)y 0.4250339E-16 GRAD(Rho)z 0.7177970E-15 Laplacian 0.5932068E-01 (-1/4)Del**2(Rho)) -0.1483017E-01 Diamond 0.3954028E-02 Metallicity 0.1505266E+01 Ellipticity -0.2121370E+01 Gb(Abramov) 0.1360734E-01 Vb(Abramov) -0.1238450E-01 Hb(Abramov) 0.1222832E-02 Ex_ueg -0.3617567E-02 Ec_ueg -0.7681026E-03 Delta_ex -0.3216532E-02 Delta_ec 0.6650298E-03 Delta_et -0.5587035E-02 Pxc 0.4709745E+01 Qxc -0.4836674E+01 3,+1 89 3 -1 0.041945 3.167075 -0.087855 Rho 0.1143066E+00 |GRAD(Rho)| 0.1307493E-09 GRAD(Rho)x -0.1278868E-09 GRAD(Rho)y -0.1615907E-10 GRAD(Rho)z 0.2189103E-10 Laplacian 0.4837597E+00 (-1/4)Del**2(Rho)) -0.1209399E+00 Diamond 0.7197613E+00 Metallicity 0.3835034E+01 Ellipticity 0.2963044E-01 Gb(Abramov) 0.1579281E+00 Vb(Abramov) -0.1949162E+00 Hb(Abramov) -0.3698815E-01 Ex_ueg -0.4097136E-01 Ec_ueg -0.6199564E-02 Delta_ex -0.4883305E-01 Delta_ec 0.1341961E-01 Delta_et -0.1714901E+00 Pxc 0.6608748E+01 Qxc -0.3638931E+01 3,-1 90 3 -1 0.531386 0.536367 0.071598 Rho 0.1579879E+00 |GRAD(Rho)| 0.2865604E-15 GRAD(Rho)x -0.2393918E-15 GRAD(Rho)y -0.1561251E-15 GRAD(Rho)z -0.2081668E-16 Laplacian 0.3805680E+00 (-1/4)Del**2(Rho)) -0.9514199E-01 Diamond 0.8385502E+00 Metallicity 0.8360276E+01 Ellipticity 0.1413899E-01 Gb(Abramov) 0.1959969E+00 Vb(Abramov) -0.2968518E+00 Hb(Abramov) -0.1008549E+00 Ex_ueg -0.6307881E-01 Ec_ueg -0.8956800E-02 Delta_ex -0.4156073E-01 Delta_ec 0.9825755E-02 Delta_et -0.1324487E+00 Pxc 0.7042561E+01 Qxc -0.4229775E+01 3,-1 91 3 +1 0.950688 -0.231689 1.535961 Rho 0.6172451E-02 |GRAD(Rho)| 0.6173907E-16 GRAD(Rho)x 0.2337929E-16 GRAD(Rho)y -0.4163779E-16 GRAD(Rho)z -0.3913331E-16 Laplacian 0.2334079E-01 (-1/4)Del**2(Rho)) -0.5835198E-02 Diamond 0.4045080E-03 Metallicity 0.6131879E+00 Ellipticity -0.1370046E+01 Gb(Abramov) 0.4486478E-02 Vb(Abramov) -0.3137757E-02 Hb(Abramov) 0.1348721E-02 Ex_ueg -0.8362354E-03 Ec_ueg -0.1977119E-03 Delta_ex -0.9863385E-03 Delta_ec 0.3367272E-03 Delta_et -0.2104199E-02 Pxc 0.4229566E+01 Qxc -0.2929191E+01 3,+1 92 3 -1 1.371502 -2.018551 0.134775 Rho 0.5127721E-01 |GRAD(Rho)| 0.4228171E-14 GRAD(Rho)x -0.1350011E-14 GRAD(Rho)y -0.1541317E-14 GRAD(Rho)z 0.3698545E-14 Laplacian 0.1969181E+00 (-1/4)Del**2(Rho)) -0.4922953E-01 Diamond 0.1020537E+00 Metallicity 0.2476670E+01 Ellipticity 0.1711204E-01 Gb(Abramov) 0.5314057E-01 Vb(Abramov) -0.5705161E-01 Hb(Abramov) -0.3911039E-02 Ex_ueg -0.1406968E-01 Ec_ueg -0.2485594E-02 Delta_ex -0.1626001E-01 Delta_ec 0.5773123E-02 Delta_et -0.6124932E-01 Pxc 0.5660490E+01 Qxc -0.2816502E+01 3,-1 93 3 +1 1.031030 -2.008723 1.506081 Rho 0.2471949E-01 |GRAD(Rho)| 0.1732954E-13 GRAD(Rho)x -0.3844885E-14 GRAD(Rho)y 0.2363311E-15 GRAD(Rho)z 0.1689598E-13 Laplacian 0.9162811E-01 (-1/4)Del**2(Rho)) -0.2290703E-01 Diamond 0.1000489E-01 Metallicity 0.1577551E+01 Ellipticity -0.2372034E+01 Gb(Abramov) 0.2129419E-01 Vb(Abramov) -0.1968135E-01 Hb(Abramov) 0.1612841E-02 Ex_ueg -0.5318277E-02 Ec_ueg -0.1074601E-02 Delta_ex -0.5483800E-02 Delta_ec 0.1201654E-02 Delta_et -0.1066268E-01 Pxc 0.4949071E+01 Qxc -0.4563544E+01 3,+1 94 3 -1 2.283946 -2.653090 0.886997 Rho 0.1052796E+00 |GRAD(Rho)| 0.1280305E-13 GRAD(Rho)x 0.3314730E-14 GRAD(Rho)y 0.2419871E-15 GRAD(Rho)z -0.1236415E-13 Laplacian 0.4213783E+00 (-1/4)Del**2(Rho)) -0.1053446E+00 Diamond 0.5512460E+00 Metallicity 0.3838672E+01 Ellipticity 0.5298781E-02 Gb(Abramov) 0.1376269E+00 Vb(Abramov) -0.1699093E+00 Hb(Abramov) -0.3228236E-01 Ex_ueg -0.3671502E-01 Ec_ueg -0.5645963E-02 Delta_ex -0.4145929E-01 Delta_ec 0.1143477E-01 Delta_et -0.1432355E+00 Pxc 0.6502879E+01 Qxc -0.3625719E+01 3,-1 95 3 -1 1.163829 -1.079464 3.066923 Rho 0.1240314E+00 |GRAD(Rho)| 0.6759058E-15 GRAD(Rho)x -0.2176333E-15 GRAD(Rho)y -0.6382156E-15 GRAD(Rho)z 0.4653260E-16 Laplacian 0.5378943E+00 (-1/4)Del**2(Rho)) -0.1344736E+00 Diamond 0.8971893E+00 Metallicity 0.3951865E+01 Ellipticity 0.1045158E-01 Gb(Abramov) 0.1782193E+00 Vb(Abramov) -0.2219650E+00 Hb(Abramov) -0.4374572E-01 Ex_ueg -0.4568362E-01 Ec_ueg -0.6802517E-02 Delta_ex -0.5554185E-01 Delta_ec 0.1497110E-01 Delta_et -0.1947020E+00 Pxc 0.6715694E+01 Qxc -0.3709938E+01 3,-1 96 3 -1 1.060298 -1.066361 -1.700524 Rho 0.7534246E-02 |GRAD(Rho)| 0.3230171E-14 GRAD(Rho)x 0.3064867E-14 GRAD(Rho)y -0.1009037E-14 GRAD(Rho)z 0.1497915E-15 Laplacian 0.2634021E-01 (-1/4)Del**2(Rho)) -0.6585052E-02 Diamond 0.1179233E-02 Metallicity 0.7575191E+00 Ellipticity 0.1012786E+01 Gb(Abramov) 0.5221419E-02 Vb(Abramov) -0.3857785E-02 Hb(Abramov) 0.1363634E-02 Ex_ueg -0.1090866E-02 Ec_ueg -0.2575506E-03 Delta_ex -0.1481345E-02 Delta_ec 0.9373731E-03 Delta_et -0.5714136E-02 Pxc 0.4235540E+01 Qxc -0.1580315E+01 3,-1 97 3 +1 2.307511 -0.716425 1.659938 Rho 0.4326933E-02 |GRAD(Rho)| 0.3274997E-17 GRAD(Rho)x 0.2716661E-17 GRAD(Rho)y -0.1226807E-20 GRAD(Rho)z 0.1829030E-17 Laplacian 0.1661602E-01 (-1/4)Del**2(Rho)) -0.4154004E-02 Diamond 0.2690178E-03 Metallicity 0.4764895E+00 Ellipticity -0.1791409E+01 Gb(Abramov) 0.3099226E-02 Vb(Abramov) -0.2044448E-02 Hb(Abramov) 0.1054778E-02 Ex_ueg -0.5207453E-03 Ec_ueg -0.1180640E-03 Delta_ex -0.7472942E-03 Delta_ec 0.4226001E-03 Delta_et -0.2238641E-02 Pxc 0.4410704E+01 Qxc -0.1768324E+01 3,+1 98 3 -1 1.167675 4.243133 -0.192894 Rho 0.2275016E+00 |GRAD(Rho)| 0.3811715E-15 GRAD(Rho)x 0.7492515E-16 GRAD(Rho)y -0.3737245E-15 GRAD(Rho)z -0.2812149E-17 Laplacian 0.8505447E+00 (-1/4)Del**2(Rho)) -0.2126362E+00 Diamond 0.2813481E+01 Metallicity 0.6868949E+01 Ellipticity 0.2461759E-01 Gb(Abramov) 0.3851886E+00 Vb(Abramov) -0.5577410E+00 Hb(Abramov) -0.1725524E+00 Ex_ueg -0.1025725E+00 Ec_ueg -0.1357942E-01 Delta_ex -0.1013011E+00 Delta_ec 0.1901278E-01 Delta_et -0.2624805E+00 Pxc 0.7553530E+01 Qxc -0.5328051E+01 3,-1 99 3 -1 1.430743 0.665590 3.069865 Rho 0.1477115E+00 |GRAD(Rho)| 0.4743329E-09 GRAD(Rho)x 0.4278516E-10 GRAD(Rho)y -0.4715057E-09 GRAD(Rho)z 0.2904237E-10 Laplacian 0.6000818E+00 (-1/4)Del**2(Rho)) -0.1500204E+00 Diamond 0.1191892E+01 Metallicity 0.4739798E+01 Ellipticity 0.2819568E-01 Gb(Abramov) 0.2185247E+00 Vb(Abramov) -0.2870290E+00 Hb(Abramov) -0.6850428E-01 Ex_ueg -0.5766833E-01 Ec_ueg -0.8297177E-02 Delta_ex -0.6418072E-01 Delta_ec 0.1524866E-01 Delta_et -0.2024732E+00 Pxc 0.6950356E+01 Qxc -0.4208941E+01 3,-1 100 3 -1 1.241419 1.424254 1.671228 Rho 0.2769481E-01 |GRAD(Rho)| 0.8982709E-14 GRAD(Rho)x 0.2602349E-15 GRAD(Rho)y 0.4295097E-14 GRAD(Rho)z 0.7885016E-14 Laplacian 0.9817134E-01 (-1/4)Del**2(Rho)) -0.2454284E-01 Diamond 0.1924293E-01 Metallicity 0.1779478E+01 Ellipticity 0.4591804E+00 Gb(Abramov) 0.2364079E-01 Vb(Abramov) -0.2273875E-01 Hb(Abramov) 0.9020410E-03 Ex_ueg -0.6188466E-02 Ec_ueg -0.1225328E-02 Delta_ex -0.6698043E-02 Delta_ec 0.2420238E-02 Delta_et -0.2178365E-01 Pxc 0.5050457E+01 Qxc -0.2767514E+01 3,-1 101 3 -1 1.092229 2.163935 0.077474 Rho 0.6356617E-01 |GRAD(Rho)| 0.1513597E-13 GRAD(Rho)x 0.1235638E-13 GRAD(Rho)y -0.8717035E-14 GRAD(Rho)z 0.6563540E-15 Laplacian 0.2417084E+00 (-1/4)Del**2(Rho)) -0.6042711E-01 Diamond 0.1670183E+00 Metallicity 0.2886455E+01 Ellipticity 0.1903996E-01 Gb(Abramov) 0.6935476E-01 Vb(Abramov) -0.7828241E-01 Hb(Abramov) -0.8927651E-02 Ex_ueg -0.1873641E-01 Ec_ueg -0.3177453E-02 Delta_ex -0.2105892E-01 Delta_ec 0.7032517E-02 Delta_et -0.7877303E-01 Pxc 0.5896677E+01 Qxc -0.2994507E+01 3,-1 102 3 -1 1.583408 2.021052 3.858842 Rho 0.2314395E+00 |GRAD(Rho)| 0.4009163E-15 GRAD(Rho)x -0.2659277E-15 GRAD(Rho)y -0.2307182E-15 GRAD(Rho)z -0.1917954E-15 Laplacian 0.8296863E+00 (-1/4)Del**2(Rho)) -0.2074216E+00 Diamond 0.2821230E+01 Metallicity 0.7245943E+01 Ellipticity 0.5055097E-02 Gb(Abramov) 0.3887752E+00 Vb(Abramov) -0.5701288E+00 Hb(Abramov) -0.1813536E+00 Ex_ueg -0.1049466E+00 Ec_ueg -0.1384935E-01 Delta_ex -0.9936756E-01 Delta_ec 0.1864855E-01 Delta_et -0.2584704E+00 Pxc 0.7577723E+01 Qxc -0.5328434E+01 3,-1 103 3 -1 1.616117 -3.282547 -0.245659 Rho 0.1265679E+00 |GRAD(Rho)| 0.5084298E-15 GRAD(Rho)x -0.3407512E-15 GRAD(Rho)y -0.3768009E-15 GRAD(Rho)z -0.2026272E-16 Laplacian 0.4772438E+00 (-1/4)Del**2(Rho)) -0.1193109E+00 Diamond 0.7986033E+00 Metallicity 0.4606936E+01 Ellipticity 0.1075512E-01 Gb(Abramov) 0.1711503E+00 Vb(Abramov) -0.2229896E+00 Hb(Abramov) -0.5183933E-01 Ex_ueg -0.4693352E-01 Ec_ueg -0.6960861E-02 Delta_ex -0.4930379E-01 Delta_ec 0.1284103E-01 Delta_et -0.1669512E+00 Pxc 0.6742489E+01 Qxc -0.3839550E+01 3,-1 104 3 -1 1.529778 -2.410245 2.377209 Rho 0.1432820E+00 |GRAD(Rho)| 0.4146877E-14 GRAD(Rho)x -0.2450514E-14 GRAD(Rho)y -0.3342975E-14 GRAD(Rho)z 0.1268517E-15 Laplacian 0.5734420E+00 (-1/4)Del**2(Rho)) -0.1433605E+00 Diamond 0.1117264E+01 Metallicity 0.4714579E+01 Ellipticity 0.2447397E-01 Gb(Abramov) 0.2082211E+00 Vb(Abramov) -0.2730816E+00 Hb(Abramov) -0.6486057E-01 Ex_ueg -0.5537416E-01 Ec_ueg -0.8014860E-02 Delta_ex -0.6107901E-01 Delta_ec 0.1504420E-01 Delta_et -0.1996700E+00 Pxc 0.6908936E+01 Qxc -0.4059970E+01 3,-1 105 3 -1 2.069973 2.991371 -0.283571 Rho 0.1424944E+00 |GRAD(Rho)| 0.2615745E-15 GRAD(Rho)x 0.2588533E-15 GRAD(Rho)y 0.3434888E-16 GRAD(Rho)z -0.1537322E-16 Laplacian 0.5339193E+00 (-1/4)Del**2(Rho)) -0.1334798E+00 Diamond 0.1034641E+01 Metallicity 0.5017270E+01 Ellipticity 0.2426345E-01 Gb(Abramov) 0.2006039E+00 Vb(Abramov) -0.2677280E+00 Hb(Abramov) -0.6712411E-01 Ex_ueg -0.5496872E-01 Ec_ueg -0.7964795E-02 Delta_ex -0.5680646E-01 Delta_ec 0.1404977E-01 Delta_et -0.1863648E+00 Pxc 0.6901461E+01 Qxc -0.4043230E+01 3,-1 106 3 -1 1.179122 3.226152 0.874096 Rho 0.7874040E-01 |GRAD(Rho)| 0.8289549E-14 GRAD(Rho)x 0.7226001E-14 GRAD(Rho)y 0.6168981E-15 GRAD(Rho)z 0.4015092E-14 Laplacian 0.3116830E+00 (-1/4)Del**2(Rho)) -0.7792076E-01 Diamond 0.2855110E+00 Metallicity 0.3198129E+01 Ellipticity 0.1464723E-01 Gb(Abramov) 0.9348061E-01 Vb(Abramov) -0.1090405E+00 Hb(Abramov) -0.1555985E-01 Ex_ueg -0.2492577E-01 Ec_ueg -0.4056377E-02 Delta_ex -0.2864192E-01 Delta_ec 0.8941515E-02 Delta_et -0.1054146E+00 Pxc 0.6144835E+01 Qxc -0.3203251E+01 3,-1 107 3 +3 1.831559 -0.524116 1.351048 Rho 0.3840959E-02 |GRAD(Rho)| 0.9350536E-17 GRAD(Rho)x 0.5411509E-17 GRAD(Rho)y 0.1228816E-17 GRAD(Rho)z -0.7525829E-17 Laplacian 0.1520503E-01 (-1/4)Del**2(Rho)) -0.3801257E-02 Diamond 0.1052818E-03 Metallicity 0.4269319E+00 Ellipticity -0.3669609E+00 Gb(Abramov) 0.2804651E-02 Vb(Abramov) -0.1808045E-02 Hb(Abramov) 0.9966061E-03 Ex_ueg -0.4442607E-03 Ec_ueg -0.9738066E-04 Delta_ex -0.5297709E-03 Delta_ec 0.1405600E-03 Delta_et -0.8446689E-03 Pxc 0.4562104E+01 Qxc -0.3769002E+01 3,+3 108 3 +1 2.223492 1.730405 0.135992 Rho 0.2996364E-01 |GRAD(Rho)| 0.2383735E-13 GRAD(Rho)x 0.2166035E-13 GRAD(Rho)y -0.7937040E-14 GRAD(Rho)z 0.6004326E-14 Laplacian 0.1158491E+00 (-1/4)Del**2(Rho)) -0.2896229E-01 Diamond 0.1646806E-01 Metallicity 0.1719404E+01 Ellipticity -0.2542835E+01 Gb(Abramov) 0.2760784E-01 Vb(Abramov) -0.2625339E-01 Hb(Abramov) 0.1354450E-02 Ex_ueg -0.6873498E-02 Ec_ueg -0.1341732E-02 Delta_ex -0.7310416E-02 Delta_ec 0.1512405E-02 Delta_et -0.1398642E-01 Pxc 0.5122855E+01 Qxc -0.4833637E+01 3,+1 109 3 -1 3.163780 -3.162548 -0.233992 Rho 0.2242366E+00 |GRAD(Rho)| 0.4353502E-14 GRAD(Rho)x 0.4242049E-14 GRAD(Rho)y 0.9743725E-15 GRAD(Rho)z 0.9272639E-16 Laplacian 0.8335866E+00 (-1/4)Del**2(Rho)) -0.2083967E+00 Diamond 0.2715914E+01 Metallicity 0.6841847E+01 Ellipticity 0.1982445E-01 Gb(Abramov) 0.3765675E+00 Vb(Abramov) -0.5447383E+00 Hb(Abramov) -0.1681708E+00 Ex_ueg -0.1006145E+00 Ec_ueg -0.1335625E-01 Delta_ex -0.9894493E-01 Delta_ec 0.1877480E-01 Delta_et -0.2592704E+00 Pxc 0.7533140E+01 Qxc -0.5270093E+01 3,-1 110 3 -1 3.365757 0.047219 0.330071 Rho 0.1401353E+00 |GRAD(Rho)| 0.9541886E-16 GRAD(Rho)x -0.8129483E-16 GRAD(Rho)y -0.2450297E-16 GRAD(Rho)z -0.4353749E-16 Laplacian 0.6130068E+00 (-1/4)Del**2(Rho)) -0.1532517E+00 Diamond 0.1149163E+01 Metallicity 0.4250046E+01 Ellipticity 0.5121115E-01 Gb(Abramov) 0.2107223E+00 Vb(Abramov) -0.2681928E+00 Hb(Abramov) -0.5747055E-01 Ex_ueg -0.5375864E-01 Ec_ueg -0.7815051E-02 Delta_ex -0.6479211E-01 Delta_ec 0.1590109E-01 Delta_et -0.2097771E+00 Pxc 0.6878861E+01 Qxc -0.4074696E+01 3,-1 111 3 -1 2.288416 1.062248 0.450590 Rho 0.4766213E-01 |GRAD(Rho)| 0.1736108E-11 GRAD(Rho)x 0.1619261E-11 GRAD(Rho)y 0.5124469E-12 GRAD(Rho)z 0.3598085E-12 Laplacian 0.2004088E+00 (-1/4)Del**2(Rho)) -0.5010221E-01 Diamond 0.1002925E+00 Metallicity 0.2154362E+01 Ellipticity 0.2871552E-01 Gb(Abramov) 0.5139119E-01 Vb(Abramov) -0.5268017E-01 Hb(Abramov) -0.1288977E-02 Ex_ueg -0.1276291E-01 Ec_ueg -0.2286058E-02 Delta_ex -0.1653322E-01 Delta_ec 0.6392061E-02 Delta_et -0.6666474E-01 Pxc 0.5582932E+01 Qxc -0.2586524E+01 3,-1 112 3 -1 3.403917 1.265536 1.473630 Rho 0.1713408E+00 |GRAD(Rho)| 0.2266167E-13 GRAD(Rho)x 0.2080812E-13 GRAD(Rho)y 0.2628648E-15 GRAD(Rho)z -0.8972423E-14 Laplacian 0.6565483E+00 (-1/4)Del**2(Rho)) -0.1641371E+00 Diamond 0.1586905E+01 Metallicity 0.5547721E+01 Ellipticity 0.5197086E-01 Gb(Abramov) 0.2611891E+00 Vb(Abramov) -0.3582412E+00 Hb(Abramov) -0.9705208E-01 Ex_ueg -0.7028557E-01 Ec_ueg -0.9823354E-02 Delta_ex -0.7308793E-01 Delta_ec 0.1649210E-01 Delta_et -0.2243661E+00 Pxc 0.7154947E+01 Qxc -0.4431694E+01 3,-1 113 3 -1 3.208322 1.946520 0.069638 Rho 0.1284977E+00 |GRAD(Rho)| 0.9027721E-15 GRAD(Rho)x 0.2882419E-15 GRAD(Rho)y -0.7925789E-15 GRAD(Rho)z 0.3220758E-15 Laplacian 0.5232358E+00 (-1/4)Del**2(Rho)) -0.1308089E+00 Diamond 0.9006416E+00 Metallicity 0.4309314E+01 Ellipticity 0.5485608E-01 Gb(Abramov) 0.1811554E+00 Vb(Abramov) -0.2315019E+00 Hb(Abramov) -0.5034648E-01 Ex_ueg -0.4789009E-01 Ec_ueg -0.7081622E-02 Delta_ex -0.5436177E-01 Delta_ec 0.1422532E-01 Delta_et -0.1857761E+00 Pxc 0.6762588E+01 Qxc -0.3821479E+01 3,-1 114 3 -1 4.478281 1.121562 0.356455 Rho 0.2085496E+00 |GRAD(Rho)| 0.3543926E-10 GRAD(Rho)x 0.3490133E-10 GRAD(Rho)y 0.2690032E-11 GRAD(Rho)z -0.5531897E-11 Laplacian 0.7938487E+00 (-1/4)Del**2(Rho)) -0.1984622E+00 Diamond 0.2362008E+01 Metallicity 0.6366355E+01 Ellipticity 0.4948049E-02 Gb(Abramov) 0.3428882E+00 Vb(Abramov) -0.4873143E+00 Hb(Abramov) -0.1444261E+00 Ex_ueg -0.9134064E-01 Ec_ueg -0.1229219E-01 Delta_ex -0.9242711E-01 Delta_ec 0.1815440E-01 Delta_et -0.2492512E+00 Pxc 0.7430786E+01 Qxc -0.5091168E+01 3,-1 115 3 -1 -3.312457 -0.791505 -1.205764 Rho 0.1975279E+00 |GRAD(Rho)| 0.2197847E-13 GRAD(Rho)x 0.1933646E-13 GRAD(Rho)y 0.7272232E-14 GRAD(Rho)z -0.7501270E-14 Laplacian 0.7726500E+00 (-1/4)Del**2(Rho)) -0.1931625E+00 Diamond 0.2155283E+01 Metallicity 0.5975090E+01 Ellipticity 0.8802912E-02 Gb(Abramov) 0.3211355E+00 Vb(Abramov) -0.4491086E+00 Hb(Abramov) -0.1279731E+00 Ex_ueg -0.8496166E-01 Ec_ueg -0.1155275E-01 Delta_ex -0.8872678E-01 Delta_ec 0.1795698E-01 Delta_et -0.2456264E+00 Pxc 0.7354235E+01 Qxc -0.4941075E+01 3,-1 116 3 -1 -3.105778 3.343521 0.320415 Rho 0.2304453E+00 |GRAD(Rho)| 0.1108899E-11 GRAD(Rho)x 0.5280173E-12 GRAD(Rho)y -0.9564688E-12 GRAD(Rho)z 0.1897924E-12 Laplacian 0.8649612E+00 (-1/4)Del**2(Rho)) -0.2162403E+00 Diamond 0.2891476E+01 Metallicity 0.6900750E+01 Ellipticity 0.3586453E-02 Gb(Abramov) 0.3928636E+00 Vb(Abramov) -0.5694869E+00 Hb(Abramov) -0.1766233E+00 Ex_ueg -0.1043459E+00 Ec_ueg -0.1378113E-01 Delta_ex -0.1032826E+00 Delta_ec 0.1911951E-01 Delta_et -0.2635026E+00 Pxc 0.7571656E+01 Qxc -0.5401946E+01 3,-1 117 3 -1 -2.754109 2.378417 1.428085 Rho 0.2048746E+00 |GRAD(Rho)| 0.7470253E-15 GRAD(Rho)x 0.1547089E-15 GRAD(Rho)y 0.1872959E-16 GRAD(Rho)z -0.7305896E-15 Laplacian 0.7515578E+00 (-1/4)Del**2(Rho)) -0.1878895E+00 Diamond 0.2232189E+01 Metallicity 0.6528265E+01 Ellipticity 0.4079429E-01 Gb(Abramov) 0.3296916E+00 Vb(Abramov) -0.4714938E+00 Hb(Abramov) -0.1418022E+00 Ex_ueg -0.8920091E-01 Ec_ueg -0.1204489E-01 Delta_ex -0.8738915E-01 Delta_ec 0.1778084E-01 Delta_et -0.2456596E+00 Pxc 0.7405706E+01 Qxc -0.4914794E+01 3,-1 118 3 -1 -3.488374 -0.652649 0.900984 Rho 0.7263151E-01 |GRAD(Rho)| 0.7779010E-16 GRAD(Rho)x 0.3840797E-16 GRAD(Rho)y -0.2129441E-17 GRAD(Rho)z -0.6761356E-16 Laplacian 0.3023535E+00 (-1/4)Del**2(Rho)) -0.7558838E-01 Diamond 0.2589460E+00 Metallicity 0.2881641E+01 Ellipticity 0.3201317E-02 Gb(Abramov) 0.8669535E-01 Vb(Abramov) -0.9780232E-01 Hb(Abramov) -0.1110697E-01 Ex_ueg -0.2238129E-01 Ec_ueg -0.3699585E-02 Delta_ex -0.2748832E-01 Delta_ec 0.9184675E-02 Delta_et -0.1065712E+00 Pxc 0.6049677E+01 Qxc -0.2992846E+01 3,-1 119 3 -1 -1.288148 0.923158 3.095500 Rho 0.9181441E-01 |GRAD(Rho)| 0.2689807E-15 GRAD(Rho)x -0.2412892E-15 GRAD(Rho)y -0.1150474E-15 GRAD(Rho)z -0.2990365E-16 Laplacian 0.4041659E+00 (-1/4)Del**2(Rho)) -0.1010415E+00 Diamond 0.4723602E+00 Metallicity 0.3185945E+01 Ellipticity 0.3652000E-01 Gb(Abramov) 0.1210131E+00 Vb(Abramov) -0.1409847E+00 Hb(Abramov) -0.1997160E-01 Ex_ueg -0.3059141E-01 Ec_ueg -0.4831926E-02 Delta_ex -0.3897890E-01 Delta_ec 0.1212967E-01 Delta_et -0.1487593E+00 Pxc 0.6331102E+01 Qxc -0.3213518E+01 3,-1 120 3 -1 -0.216605 -2.530742 0.458752 Rho 0.4246317E-01 |GRAD(Rho)| 0.2414023E-15 GRAD(Rho)x 0.7113510E-16 GRAD(Rho)y 0.2306505E-15 GRAD(Rho)z -0.3902559E-17 Laplacian 0.1763773E+00 (-1/4)Del**2(Rho)) -0.4409432E-01 Diamond 0.7549332E-01 Metallicity 0.2019255E+01 Ellipticity 0.3840665E-01 Gb(Abramov) 0.4423583E-01 Vb(Abramov) -0.4437733E-01 Hb(Abramov) -0.1415052E-03 Ex_ueg -0.1094128E-01 Ec_ueg -0.2002709E-02 Delta_ex -0.1414491E-01 Delta_ec 0.5633921E-02 Delta_et -0.5695542E-01 Pxc 0.5463240E+01 Qxc -0.2510668E+01 3,-1 121 3 -1 0.167127 -0.740573 0.096804 Rho 0.1673850E+00 |GRAD(Rho)| 0.2266126E-14 GRAD(Rho)x 0.2163200E-14 GRAD(Rho)y -0.5447032E-15 GRAD(Rho)z 0.3989864E-15 Laplacian 0.4107301E+00 (-1/4)Del**2(Rho)) -0.1026825E+00 Diamond 0.9698284E+00 Metallicity 0.8529382E+01 Ellipticity 0.1181080E-01 Gb(Abramov) 0.2144248E+00 Vb(Abramov) -0.3261670E+00 Hb(Abramov) -0.1117422E+00 Ex_ueg -0.6813033E-01 Ec_ueg -0.9565541E-02 Delta_ex -0.4549741E-01 Delta_ec 0.1044865E-01 Delta_et -0.1419218E+00 Pxc 0.7122475E+01 Qxc -0.4354381E+01 3,-1 122 3 -1 1.006843 -2.415660 3.859331 Rho 0.2088274E+00 |GRAD(Rho)| 0.3979264E-15 GRAD(Rho)x -0.1339532E-15 GRAD(Rho)y 0.3161534E-15 GRAD(Rho)z -0.2011195E-15 Laplacian 0.7725032E+00 (-1/4)Del**2(Rho)) -0.1931258E+00 Diamond 0.2321222E+01 Metallicity 0.6556802E+01 Ellipticity 0.4218968E-02 Gb(Abramov) 0.3397985E+00 Vb(Abramov) -0.4864712E+00 Hb(Abramov) -0.1466727E+00 Ex_ueg -0.9150295E-01 Ec_ueg -0.1231092E-01 Delta_ex -0.9009470E-01 Delta_ec 0.1787754E-01 Delta_et -0.2462800E+00 Pxc 0.7432665E+01 Qxc -0.5039548E+01 3,-1 123 3 -1 -0.613396 -3.613218 1.450416 Rho 0.1676583E+00 |GRAD(Rho)| 0.2433843E-15 GRAD(Rho)x -0.1129603E-15 GRAD(Rho)y 0.7343013E-16 GRAD(Rho)z 0.2026916E-15 Laplacian 0.6469788E+00 (-1/4)Del**2(Rho)) -0.1617447E+00 Diamond 0.1521261E+01 Metallicity 0.5429565E+01 Ellipticity 0.3868079E-01 Gb(Abramov) 0.2541970E+00 Vb(Abramov) -0.3466494E+00 Hb(Abramov) -0.9245234E-01 Ex_ueg -0.6827871E-01 Ec_ueg -0.9583325E-02 Delta_ex -0.7161542E-01 Delta_ec 0.1630769E-01 Delta_et -0.2211719E+00 Pxc 0.7124741E+01 Qxc -0.4391511E+01 3,-1 124 3 -1 -0.064485 0.020727 -1.053332 Rho 0.2063181E+00 |GRAD(Rho)| 0.1602994E-13 GRAD(Rho)x 0.4904931E-15 GRAD(Rho)y -0.4891920E-15 GRAD(Rho)z 0.1601497E-13 Laplacian 0.5913382E+00 (-1/4)Del**2(Rho)) -0.1478345E+00 Diamond 0.1692437E+01 Metallicity 0.8394718E+01 Ellipticity 0.6961507E-03 Gb(Abramov) 0.3053946E+00 Vb(Abramov) -0.4629546E+00 Hb(Abramov) -0.1575600E+00 Ex_ueg -0.9003986E-01 Ec_ueg -0.1214194E-01 Delta_ex -0.6836968E-01 Delta_ec 0.1304749E-01 Delta_et -0.1771189E+00 Pxc 0.7415609E+01 Qxc -0.5240064E+01 3,-1 125 3 -1 0.950576 3.172697 -1.199053 Rho 0.2281216E+00 |GRAD(Rho)| 0.4464455E-15 GRAD(Rho)x 0.2798055E-15 GRAD(Rho)y 0.2064050E-16 GRAD(Rho)z -0.3472700E-15 Laplacian 0.8845329E+00 (-1/4)Del**2(Rho)) -0.2211332E+00 Diamond 0.2910041E+01 Metallicity 0.6635032E+01 Ellipticity 0.8808712E-02 Gb(Abramov) 0.3919598E+00 Vb(Abramov) -0.5627864E+00 Hb(Abramov) -0.1708266E+00 Ex_ueg -0.1029454E+00 Ec_ueg -0.1362186E-01 Delta_ex -0.1052786E+00 Delta_ec 0.1949800E-01 Delta_et -0.2681375E+00 Pxc 0.7557367E+01 Qxc -0.5399454E+01 3,-1 126 3 -1 2.276270 -2.341373 -1.112976 Rho 0.2196426E+00 |GRAD(Rho)| 0.7274231E-12 GRAD(Rho)x 0.1163964E-12 GRAD(Rho)y -0.2010153E-12 GRAD(Rho)z 0.6893396E-12 Laplacian 0.8652310E+00 (-1/4)Del**2(Rho)) -0.2163077E+00 Diamond 0.2714080E+01 Metallicity 0.6368084E+01 Ellipticity 0.8098496E-02 Gb(Abramov) 0.3737828E+00 Vb(Abramov) -0.5312579E+00 Hb(Abramov) -0.1574751E+00 Ex_ueg -0.9787548E-01 Ec_ueg -0.1304323E-01 Delta_ex -0.1019389E+00 Delta_ec 0.1922243E-01 Delta_et -0.2636533E+00 Pxc 0.7503930E+01 Qxc -0.5303123E+01 3,-1 127 3 -1 2.839576 -1.654235 0.005781 Rho 0.1273784E+00 |GRAD(Rho)| 0.1026126E-12 GRAD(Rho)x -0.3916491E-13 GRAD(Rho)y -0.9366309E-13 GRAD(Rho)z -0.1492259E-13 Laplacian 0.5218905E+00 (-1/4)Del**2(Rho)) -0.1304726E+00 Diamond 0.8820646E+00 Metallicity 0.4257878E+01 Ellipticity 0.3721321E-01 Gb(Abramov) 0.1795712E+00 Vb(Abramov) -0.2286697E+00 Hb(Abramov) -0.4909855E-01 Ex_ueg -0.4733467E-01 Ec_ueg -0.7011547E-02 Delta_ex -0.5402376E-01 Delta_ec 0.1406604E-01 Delta_et -0.1831554E+00 Pxc 0.6750959E+01 Qxc -0.3840722E+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 59 120 68 123 84 72 109 101 125 89 98 105 106 64 59 70 119 57 66 92 127 126 94 103 102 100 99 83 81 82 116 48 69 50 117 44 115 60 45 118 43 87 122 95 74 104 86 111 110 114 112 113 121 61 79 96 124 90 56 75 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 35 36 2.432154 1.930193 1.877961 1.954396 1.802525 1.769382 2.282038 1.762110 2.014224 1.764078 1.947808 2.187514 2.549489 1.804308 1.905438 2.099249 1.885297 2.217869 2.366853 1.977636 1.776709 2.069920 1.994350 1.757821 2.649725 1.923568 1.843178 2.102592 1.868246 1.758127 2.375870 1.883378 1.832027 1.803827 2.428521 1.817707 2.003218 2.209364 2.214073 1.818977 2.601394 1.797300 1.980127 2.018171 1.941043 2.085992 2.383048 1.931006 1.797027 1.870293 1.979254 1.745041 3.196945 3.163324 3.146992 1.649656 1.769506 2.595438 1.756107 2.434055 1.930325 1.878078 1.954806 1.802532 1.769398 2.283358 1.762137 2.014495 1.764102 1.948390 2.187991 2.551246 1.804331 1.905629 2.099448 1.885546 2.218486 2.368345 1.977836 1.776805 2.070351 1.994967 1.757836 2.651615 1.923858 1.843448 2.103368 1.868792 1.758140 2.377960 1.883600 1.832314 1.803964 2.430260 1.817768 2.003348 2.209845 2.214441 1.819004 2.603112 1.797304 1.980445 2.018339 1.941429 2.086485 2.384954 1.931265 1.797035 1.870438 1.979658 1.745074 3.228532 3.198551 3.180596 1.649675 1.769524 2.623502 1.756212 27 26 26 27 23 23 29 23 27 23 25 27 31 27 28 26 26 29 31 25 23 28 24 24 34 26 26 29 25 24 31 29 24 23 30 23 26 28 26 24 32 23 27 27 25 27 27 26 23 26 25 23 35 35 35 23 26 31 24 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 Ta O W Ta W W W O O Ta Ta Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.1771 -0.8799 2.3590 2.1317 2.3301 2.3833 2.4110 -0.8622 -0.8494 2.0321 2.1677 2.2052 -1.0775 -0.8988 -1.0880 -1.0836 -0.9772 -1.0318 -0.9566 -1.0027 -0.9676 -1.0272 -0.8241 -1.0607 -1.0140 -0.8542 -0.9692 -0.8588 -1.0440 -0.9493 -1.0124 -0.9736 -1.0307 -1.0311 -1.0393 2.1070 -0.9926 -0.9463 -1.0455 -0.9896 -0.9665 2.1178 1.9493 2.1414 2.1333 2.1489 2.1229 2.1057 1.9557 1.9568 2.1579 2.1298 2.1101 1.9312 1.9533 1.9277 1.9306 1.9309 1.9211 1.9395 1.9252 1.9380 1.9228 1.9520 1.9187 1.9249 1.9531 1.9335 1.9481 1.9295 1.9419 1.9368 1.9437 1.9343 1.9342 1.9304 0.9004 1.9328 1.9519 1.9309 1.9392 1.9399 6.0863 4.9001 6.1067 6.0850 6.1195 6.1155 6.1095 4.8742 4.8598 6.1042 6.0905 6.0759 5.1141 4.9134 5.1283 5.1215 5.0222 5.0853 4.9911 5.0503 5.0043 5.0790 4.8398 5.1190 5.0611 4.8696 5.0060 4.8804 5.0899 4.9808 5.0447 4.9981 5.0669 5.0668 5.0846 1.4412 5.0362 4.9591 5.0860 5.0224 5.0008 2.5868 0.0305 3.3642 2.6167 3.3723 3.3494 3.3461 0.0323 0.0328 2.6735 2.5781 2.5765 0.0321 0.0322 0.0321 0.0315 0.0241 0.0254 0.0260 0.0272 0.0253 0.0254 0.0323 0.0229 0.0280 0.0314 0.0296 0.0303 0.0245 0.0265 0.0309 0.0317 0.0296 0.0301 0.0243 10.5514 0.0236 0.0352 0.0285 0.0280 0.0258 14.0321 0.0000 14.0287 14.0332 14.0292 14.0289 14.0278 0.0000 0.0000 14.0324 14.0339 14.0323 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 Ta O W Ta W W W O O Ta Ta Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.284070 -0.943768 2.478733 2.321531 2.476259 2.470254 2.427174 -0.911168 -0.901165 2.305535 2.347512 2.296908 -1.106986 -1.038850 -1.106043 -1.106301 -1.079873 -1.046130 -1.045328 -1.030120 -1.060224 -1.058764 -0.893991 -1.088412 -1.007967 -0.909565 -0.991787 -0.938535 -1.067303 -1.034535 -1.015294 -0.988444 -1.038234 -1.020115 -1.087921 2.270282 -1.102935 -0.946792 -1.045568 -1.008360 -1.057778 1.813624 -0.868003 1.945978 1.826141 1.942567 1.921199 1.915062 -0.826114 -0.804220 1.846273 1.841621 1.819798 -0.752584 -0.902166 -0.750221 -0.750369 -1.030833 -0.775844 -0.990230 -0.766039 -1.003186 -0.819718 -0.808623 -0.819508 -0.735121 -0.824292 -0.753548 -0.859339 -0.896636 -0.969063 -0.877116 -0.824239 -0.895844 -0.841290 -0.933870 1.755110 -1.051286 -0.794961 -0.865104 -0.840504 -0.997502 1.950785 -0.841059 2.048815 1.920860 2.050519 2.020546 2.013397 -0.786347 -0.785328 1.950598 1.946618 1.956283 -0.832481 -0.854668 -0.818086 -0.822409 -1.042314 -0.890672 -0.954253 -0.874800 -0.971770 -0.921847 -0.812483 -0.943053 -0.848664 -0.802459 -0.843174 -0.867389 -0.960795 -0.956899 -0.896729 -0.856958 -0.907765 -0.900101 -0.985564 1.746635 -1.035546 -0.796016 -0.917582 -0.893466 -0.984382 7.36223335 12.18154864 -34.93319204 37.72161864 -60.26425422 -21.42683214 -2.78700292 -11.98326319 10.42817810 72.24751742 -283.1091 332.8568 -2.7464 -341.2621 -79.7444 -374.0051 Jun20-2024 02:44:18 Nodes: 1 Procs: 1 Jun20-2024 02:44:21 Nodes: 1 Procs: 1 0 Jun20-2024 02:44:25 Nodes: 1 Procs: 1 Jun20-2024 02:44:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:44:30 Nodes: 1 Procs: 1 Jun20-2024 02:44:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 02:44:36 Nodes: 1 Procs: 1 Jun20-2024 02:44:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 02:44:42 Nodes: 1 Procs: 5 *** (NO TITLE) *** -8 -13.27179983 -13.54561372 -13.57411352 -13.54846568 -13.63533120 -13.68520426 -13.70508751 -13.71932341 -13.72648137 -13.73371592 -13.73665860 -13.73940712 -13.74065755 -13.74166776 -13.74228415 -13.74283812 -13.74313111 -13.74345841 -13.74369927 -13.74384712 -13.74400444 -13.74409577 -13.74422317 -13.74428604 -13.74434283 -13.74435945 -13.74439351 -13.74441643 -13.74442316 -13.74443858 -13.74445489 -13.74445632 -13.74445602 -13.74446072 -13.74446766 -13.74446621 -13.74447514 -13.74447613 -13.74447647 -13.74447927 -13.74447644 -13.74446852 -13.74446580 -13.74446269 -13.74443466 GEOMETRY CONVERGED