ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 6.20 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 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.06 2.10 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 Jun19-2024 18:40:19 Nodes: 1 Procs: 1 Jun19-2024 18:40:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.45 0.06 3.54 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 Jun19-2024 18:40:19 Nodes: 1 Procs: 1 Jun19-2024 18:40:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 18:40:24 Nodes: 1 Procs: 1 Jun19-2024 18:40:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.93 0.04 1.89 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 Jun19-2024 18:40:19 Nodes: 1 Procs: 1 Jun19-2024 18:40:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 18:40:24 Nodes: 1 Procs: 1 Jun19-2024 18:40:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:40:31 Nodes: 1 Procs: 1 Jun19-2024 18:40:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:36 Hydrogen (TZP) c1-8 c1-8 c1-8 c1-8 c1-8 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.45 0.06 3.54 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 Jun19-2024 18:40:19 Nodes: 1 Procs: 1 Jun19-2024 18:40:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 18:40:24 Nodes: 1 Procs: 1 Jun19-2024 18:40:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:40:31 Nodes: 1 Procs: 1 Jun19-2024 18:40:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 18:40:36 Nodes: 1 Procs: 1 Jun19-2024 18:40:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:40:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2213.894599999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019.304 Jun19-2024 18:40:38 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun19-2024 18:40:33 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 18:40:26 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 18:40:21 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 18:40:11 1 1 Hydrogen TZP 1 1 -13.11652765 0.26455335 0.00100000 F 0.10072416 0.00066667 F 0.26455335 0.10072416 0.17759849 0.01000000 F 0.04663234 0.00666667 F Cartesian 2213.894599999999 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0.4454394E+01 Qxc -0.6183005E+01 3,+3 46 3 +1 -2.181983 1.458268 1.010185 Rho 0.2848804E-01 |GRAD(Rho)| 0.1521964E-15 GRAD(Rho)x 0.1461734E-15 GRAD(Rho)y -0.3912539E-16 GRAD(Rho)z -0.1631795E-16 Laplacian 0.1105472E+00 (-1/4)Del**2(Rho)) -0.2763680E-01 Diamond 0.1506458E-01 Metallicity 0.1656417E+01 Ellipticity -0.2583989E+01 Gb(Abramov) 0.2605421E-01 Vb(Abramov) -0.2447162E-01 Hb(Abramov) 0.1582589E-02 Ex_ueg -0.6425917E-02 Ec_ueg -0.1265885E-02 Delta_ex -0.6915858E-02 Delta_ec 0.1510431E-02 Delta_et -0.1380938E-01 Pxc 0.5076223E+01 Qxc -0.4578732E+01 3,+1 47 3 +1 -0.066938 -0.003428 2.857255 Rho 0.3993537E-02 |GRAD(Rho)| 0.2141808E-17 GRAD(Rho)x -0.1947050E-17 GRAD(Rho)y 0.3525651E-18 GRAD(Rho)z -0.8197778E-18 Laplacian 0.1592727E-01 (-1/4)Del**2(Rho)) -0.3981817E-02 Diamond 0.2269340E-03 Metallicity 0.4349119E+00 Ellipticity -0.1552514E+01 Gb(Abramov) 0.2943168E-02 Vb(Abramov) -0.1904519E-02 Hb(Abramov) 0.1038649E-02 Ex_ueg -0.4679455E-03 Ec_ueg -0.1038611E-03 Delta_ex -0.6990859E-03 Delta_ec 0.3948379E-03 Delta_et -0.2047971E-02 Pxc 0.4505495E+01 Qxc -0.1770564E+01 3,+1 48 3 -1 -3.277161 -0.196330 2.965724 Rho 0.2463256E+00 |GRAD(Rho)| 0.1292606E-12 GRAD(Rho)x 0.9139900E-13 GRAD(Rho)y 0.3546507E-13 GRAD(Rho)z -0.8424229E-13 Laplacian 0.9157944E+00 (-1/4)Del**2(Rho)) -0.2289486E+00 Diamond 0.3308505E+01 Metallicity 0.7283351E+01 Ellipticity 0.2941623E-02 Gb(Abramov) 0.4305512E+00 Vb(Abramov) -0.6321539E+00 Hb(Abramov) -0.2016026E+00 Ex_ueg -0.1140419E+00 Ec_ueg -0.1487748E-01 Delta_ex -0.1112302E+00 Delta_ec 0.1976732E-01 Delta_et -0.2726284E+00 Pxc 0.7665405E+01 Qxc -0.5626972E+01 3,-1 49 3 +1 0.550485 1.688396 0.517467 Rho 0.6864523E-02 |GRAD(Rho)| 0.1961163E-12 GRAD(Rho)x -0.7584039E-13 GRAD(Rho)y 0.1801222E-12 GRAD(Rho)z -0.1630325E-13 Laplacian 0.2556373E-01 (-1/4)Del**2(Rho)) -0.6390933E-02 Diamond 0.5096896E-03 Metallicity 0.6683535E+00 Ellipticity -0.1420675E+01 Gb(Abramov) 0.4972522E-02 Vb(Abramov) -0.3554112E-02 Hb(Abramov) 0.1418411E-02 Ex_ueg -0.9635307E-03 Ec_ueg -0.2280126E-03 Delta_ex -0.1107551E-02 Delta_ec 0.3665326E-03 Delta_et -0.2357314E-02 Pxc 0.4225777E+01 Qxc -0.3021698E+01 3,+1 50 3 -1 -2.965018 2.110692 0.917112 Rho 0.1239359E+00 |GRAD(Rho)| 0.3755792E-15 GRAD(Rho)x 0.1445919E-15 GRAD(Rho)y 0.2067709E-15 GRAD(Rho)z -0.2782063E-15 Laplacian 0.5066653E+00 (-1/4)Del**2(Rho)) -0.1266663E+00 Diamond 0.8348374E+00 Metallicity 0.4190065E+01 Ellipticity 0.3321104E-01 Gb(Abramov) 0.1729009E+00 Vb(Abramov) -0.2191355E+00 Hb(Abramov) -0.4623458E-01 Ex_ueg -0.4563675E-01 Ec_ueg -0.6796567E-02 Delta_ex -0.5218585E-01 Delta_ec 0.1388692E-01 Delta_et -0.1802178E+00 Pxc 0.6714677E+01 Qxc -0.3757913E+01 3,-1 51 3 -1 -1.770418 0.501120 1.600398 Rho 0.5430599E-01 |GRAD(Rho)| 0.3740581E-15 GRAD(Rho)x 0.5614812E-16 GRAD(Rho)y -0.2021859E-15 GRAD(Rho)z -0.3096575E-15 Laplacian 0.2201499E+00 (-1/4)Del**2(Rho)) -0.5503748E-01 Diamond 0.1227778E+00 Metallicity 0.2437666E+01 Ellipticity 0.2035830E-01 Gb(Abramov) 0.5905215E-01 Vb(Abramov) -0.6306682E-01 Hb(Abramov) -0.4014670E-02 Ex_ueg -0.1518852E-01 Ec_ueg -0.2654240E-02 Delta_ex -0.1842257E-01 Delta_ec 0.6411673E-02 Delta_et -0.6902250E-01 Pxc 0.5722360E+01 Qxc -0.2873286E+01 3,-1 52 3 +1 -0.618663 -0.581667 1.530691 Rho 0.9589177E-02 |GRAD(Rho)| 0.1167566E-13 GRAD(Rho)x 0.1733519E-14 GRAD(Rho)y 0.1135164E-13 GRAD(Rho)z -0.2110992E-14 Laplacian 0.3738543E-01 (-1/4)Del**2(Rho)) -0.9346358E-02 Diamond 0.1170831E-02 Metallicity 0.7977736E+00 Ellipticity -0.1501536E+01 Gb(Abramov) 0.7473618E-02 Vb(Abramov) -0.5600878E-02 Hb(Abramov) 0.1872740E-02 Ex_ueg -0.1504620E-02 Ec_ueg -0.3494531E-03 Delta_ex -0.1759845E-02 Delta_ec 0.5331595E-03 Delta_et -0.3741641E-02 Pxc 0.4305642E+01 Qxc -0.3300786E+01 3,+1 53 3 -1 -2.800426 -0.574924 1.570298 Rho 0.1469370E+00 |GRAD(Rho)| 0.8295255E-13 GRAD(Rho)x 0.2360054E-13 GRAD(Rho)y -0.7952364E-13 GRAD(Rho)z -0.3622591E-15 Laplacian 0.5720366E+00 (-1/4)Del**2(Rho)) -0.1430091E+00 Diamond 0.1144437E+01 Metallicity 0.4928801E+01 Ellipticity 0.8245326E-01 Gb(Abramov) 0.2128167E+00 Vb(Abramov) -0.2826243E+00 Hb(Abramov) -0.6980756E-01 Ex_ueg -0.5726553E-01 Ec_ueg -0.8247727E-02 Delta_ex -0.6126003E-01 Delta_ec 0.1483647E-01 Delta_et -0.1974851E+00 Pxc 0.6943189E+01 Qxc -0.4129017E+01 3,-1 54 3 -1 -3.100548 3.468141 0.133289 Rho 0.2226573E+00 |GRAD(Rho)| 0.6728263E-16 GRAD(Rho)x 0.2038300E-16 GRAD(Rho)y -0.1832302E-16 GRAD(Rho)z 0.6144716E-16 Laplacian 0.8319762E+00 (-1/4)Del**2(Rho)) -0.2079940E+00 Diamond 0.2668742E+01 Metallicity 0.6774808E+01 Ellipticity 0.5389965E-02 Gb(Abramov) 0.3735160E+00 Vb(Abramov) -0.5390380E+00 Hb(Abramov) -0.1655220E+00 Ex_ueg -0.9967071E-01 Ec_ueg -0.1324850E-01 Delta_ex -0.9846149E-01 Delta_ec 0.1857728E-01 Delta_et -0.2556481E+00 Pxc 0.7523167E+01 Qxc -0.5300102E+01 3,-1 55 3 -1 -3.048430 0.826831 1.849877 Rho 0.1528253E+00 |GRAD(Rho)| 0.5167875E-09 GRAD(Rho)x -0.2221627E-09 GRAD(Rho)y 0.3894960E-09 GRAD(Rho)z -0.2569162E-09 Laplacian 0.5761938E+00 (-1/4)Del**2(Rho)) -0.1440484E+00 Diamond 0.1206258E+01 Metallicity 0.5224401E+01 Ellipticity 0.2055381E-01 Gb(Abramov) 0.2214601E+00 Vb(Abramov) -0.2988717E+00 Hb(Abramov) -0.7741165E-01 Ex_ueg -0.6034555E-01 Ec_ueg -0.8624616E-02 Delta_ex -0.6228053E-01 Delta_ec 0.1476211E-01 Delta_et -0.1975167E+00 Pxc 0.6996897E+01 Qxc -0.4218944E+01 3,-1 56 3 +1 -1.694591 -0.414874 0.480447 Rho 0.1212928E-01 |GRAD(Rho)| 0.4346486E-16 GRAD(Rho)x 0.6897839E-17 GRAD(Rho)y -0.4138350E-16 GRAD(Rho)z -0.1135869E-16 Laplacian 0.4745284E-01 (-1/4)Del**2(Rho)) -0.1186321E-01 Diamond 0.1978843E-02 Metallicity 0.9298426E+00 Ellipticity -0.1571296E+01 Gb(Abramov) 0.9747293E-02 Vb(Abramov) -0.7631376E-02 Hb(Abramov) 0.2115917E-02 Ex_ueg -0.2058252E-02 Ec_ueg -0.4655404E-03 Delta_ex -0.2353151E-02 Delta_ec 0.6409860E-03 Delta_et -0.4799796E-02 Pxc 0.4421210E+01 Qxc -0.3671142E+01 3,+1 57 3 -1 -2.543309 -1.208991 0.304409 Rho 0.3168134E+00 |GRAD(Rho)| 0.3068838E-12 GRAD(Rho)x -0.1452857E-12 GRAD(Rho)y 0.2677037E-12 GRAD(Rho)z -0.3747593E-13 Laplacian -0.1620598E+01 (-1/4)Del**2(Rho)) 0.4051495E+00 Diamond 0.5616910E+01 Metallicity -0.6260522E+01 Ellipticity 0.1456363E-02 Gb(Abramov) 0.1526415E+00 Vb(Abramov) -0.7104325E+00 Hb(Abramov) -0.5577910E+00 Ex_ueg -0.1595107E+00 Ec_ueg -0.1991095E-01 Delta_ex 0.1606740E+00 Delta_ec 0.5667841E-01 Delta_et -0.1339406E+01 Pxc 0.8011206E+01 Qxc 0.2834837E+01 3,-1 58 3 +1 0.482322 0.582452 1.713165 Rho 0.7058841E-02 |GRAD(Rho)| 0.2047797E-13 GRAD(Rho)x 0.1394779E-13 GRAD(Rho)y 0.5834451E-14 GRAD(Rho)z 0.1381178E-13 Laplacian 0.2706318E-01 (-1/4)Del**2(Rho)) -0.6765796E-02 Diamond 0.5538603E-03 Metallicity 0.6613885E+00 Ellipticity -0.1388535E+01 Gb(Abramov) 0.5256334E-02 Vb(Abramov) -0.3746872E-02 Hb(Abramov) 0.1509462E-02 Ex_ueg -0.1000068E-02 Ec_ueg -0.2365614E-03 Delta_ex -0.1176779E-02 Delta_ec 0.3811424E-03 Delta_et -0.2475038E-02 Pxc 0.4227521E+01 Qxc -0.3087504E+01 3,+1 59 3 +1 2.850415 -0.019022 -0.052341 Rho 0.4155935E-02 |GRAD(Rho)| 0.8065284E-13 GRAD(Rho)x -0.1487771E-13 GRAD(Rho)y 0.1113630E-13 GRAD(Rho)z 0.7848259E-13 Laplacian 0.1609339E-01 (-1/4)Del**2(Rho)) -0.4023347E-02 Diamond 0.2812231E-03 Metallicity 0.4599884E+00 Ellipticity -0.2629451E+01 Gb(Abramov) 0.2990680E-02 Vb(Abramov) -0.1958014E-02 Hb(Abramov) 0.1032667E-02 Ex_ueg -0.4934882E-03 Ec_ueg -0.1107721E-03 Delta_ex -0.7588034E-03 Delta_ec 0.4823215E-03 Delta_et -0.2487706E-02 Pxc 0.4454988E+01 Qxc -0.1573231E+01 3,+1 60 3 -1 -1.846346 -0.696582 2.557963 Rho 0.9841905E-01 |GRAD(Rho)| 0.2003257E-15 GRAD(Rho)x -0.1851817E-15 GRAD(Rho)y 0.6642094E-16 GRAD(Rho)z -0.3776751E-16 Laplacian 0.4112692E+00 (-1/4)Del**2(Rho)) -0.1028173E+00 Diamond 0.5076571E+00 Metallicity 0.3515218E+01 Ellipticity 0.4256463E-01 Gb(Abramov) 0.1287824E+00 Vb(Abramov) -0.1547475E+00 Hb(Abramov) -0.2596510E-01 Ex_ueg -0.3356016E-01 Ec_ueg -0.5229384E-02 Delta_ex -0.4003396E-01 Delta_ec 0.1169232E-01 Delta_et -0.1449999E+00 Pxc 0.6417612E+01 Qxc -0.3423953E+01 3,-1 61 3 -1 -2.030582 0.688982 2.892175 Rho 0.1620606E+00 |GRAD(Rho)| 0.5416059E-13 GRAD(Rho)x 0.3654827E-13 GRAD(Rho)y -0.1783347E-13 GRAD(Rho)z 0.3577096E-13 Laplacian 0.6356009E+00 (-1/4)Del**2(Rho)) -0.1589002E+00 Diamond 0.1407262E+01 Metallicity 0.5222651E+01 Ellipticity 0.3371096E-01 Gb(Abramov) 0.2442469E+00 Vb(Abramov) -0.3295935E+00 Hb(Abramov) -0.8534667E-01 Ex_ueg -0.6525617E-01 Ec_ueg -0.9219983E-02 Delta_ex -0.6951905E-01 Delta_ec 0.1571762E-01 Delta_et -0.2111301E+00 Pxc 0.7077689E+01 Qxc -0.4423002E+01 3,-1 62 3 -1 -1.828650 2.787244 -0.493093 Rho 0.1317989E+00 |GRAD(Rho)| 0.3225896E-15 GRAD(Rho)x -0.9318718E-16 GRAD(Rho)y -0.1832132E-16 GRAD(Rho)z 0.3082929E-15 Laplacian 0.5783966E+00 (-1/4)Del**2(Rho)) -0.1445992E+00 Diamond 0.1013270E+01 Metallicity 0.4066683E+01 Ellipticity 0.3235946E-01 Gb(Abramov) 0.1944059E+00 Vb(Abramov) -0.2442127E+00 Hb(Abramov) -0.4980678E-01 Ex_ueg -0.4953750E-01 Ec_ueg -0.7288772E-02 Delta_ex -0.6030338E-01 Delta_ec 0.1535378E-01 Delta_et -0.2008612E+00 Pxc 0.6796412E+01 Qxc -0.3927592E+01 3,-1 63 3 -1 -1.684532 1.851541 0.620175 Rho 0.4489598E-01 |GRAD(Rho)| 0.6841974E-16 GRAD(Rho)x -0.5302680E-16 GRAD(Rho)y -0.4000198E-16 GRAD(Rho)z 0.1640915E-16 Laplacian 0.1937033E+00 (-1/4)Del**2(Rho)) -0.4842582E-01 Diamond 0.8994414E-01 Metallicity 0.2017539E+01 Ellipticity 0.2501800E-01 Gb(Abramov) 0.4856738E-01 Vb(Abramov) -0.4870894E-01 Hb(Abramov) -0.1415589E-03 Ex_ueg -0.1178497E-01 Ec_ueg -0.2134748E-02 Delta_ex -0.1577422E-01 Delta_ec 0.6231121E-02 Delta_et -0.6395929E-01 Pxc 0.5520543E+01 Qxc -0.2531522E+01 3,-1 64 3 +1 -1.054416 2.203754 1.488075 Rho 0.2090882E-01 |GRAD(Rho)| 0.4766527E-14 GRAD(Rho)x 0.1014206E-14 GRAD(Rho)y 0.3499310E-14 GRAD(Rho)z 0.3073434E-14 Laplacian 0.7122884E-01 (-1/4)Del**2(Rho)) -0.1780721E-01 Diamond 0.6110574E-02 Metallicity 0.1535228E+01 Ellipticity -0.2436451E+01 Gb(Abramov) 0.1642783E-01 Vb(Abramov) -0.1504845E-01 Hb(Abramov) 0.1379381E-02 Ex_ueg -0.4254263E-02 Ec_ueg -0.8850217E-03 Delta_ex -0.4062809E-02 Delta_ec 0.9195296E-03 Delta_et -0.7865398E-02 Pxc 0.4806958E+01 Qxc -0.4418356E+01 3,+1 65 3 +1 0.008982 2.791773 -0.031954 Rho 0.3866618E-02 |GRAD(Rho)| 0.3521532E-17 GRAD(Rho)x 0.3491445E-17 GRAD(Rho)y 0.1857184E-18 GRAD(Rho)z -0.4201243E-18 Laplacian 0.1470664E-01 (-1/4)Del**2(Rho)) -0.3676660E-02 Diamond 0.2096994E-03 Metallicity 0.4463257E+00 Ellipticity -0.1767802E+01 Gb(Abramov) 0.2724605E-02 Vb(Abramov) -0.1772549E-02 Hb(Abramov) 0.9520554E-03 Ex_ueg -0.4482223E-03 Ec_ueg -0.9846964E-04 Delta_ex -0.6531681E-03 Delta_ec 0.3857378E-03 Delta_et -0.1970762E-02 Pxc 0.4551883E+01 Qxc -0.1693296E+01 3,+1 66 3 -1 -1.916260 3.220855 1.115264 Rho 0.1673422E+00 |GRAD(Rho)| 0.7692609E-13 GRAD(Rho)x -0.4275996E-13 GRAD(Rho)y -0.2775511E-13 GRAD(Rho)z -0.5760957E-13 Laplacian 0.6451949E+00 (-1/4)Del**2(Rho)) -0.1612987E+00 Diamond 0.1520618E+01 Metallicity 0.5427476E+01 Ellipticity 0.2632634E-01 Gb(Abramov) 0.2534400E+00 Vb(Abramov) -0.3455812E+00 Hb(Abramov) -0.9214125E-01 Ex_ueg -0.6810708E-01 Ec_ueg -0.9562754E-02 Delta_ex -0.7144463E-01 Delta_ec 0.1637793E-01 Delta_et -0.2223554E+00 Pxc 0.7122120E+01 Qxc -0.4362251E+01 3,-1 67 3 +3 -0.059328 0.040667 2.439706 Rho 0.3812243E-02 |GRAD(Rho)| 0.3731375E-11 GRAD(Rho)x 0.2254677E-11 GRAD(Rho)y 0.2902535E-11 GRAD(Rho)z -0.6441107E-12 Laplacian 0.1543733E-01 (-1/4)Del**2(Rho)) -0.3859332E-02 Diamond 0.1211524E-03 Metallicity 0.4152808E+00 Ellipticity -0.3636003E+00 Gb(Abramov) 0.2840006E-02 Vb(Abramov) -0.1820680E-02 Hb(Abramov) 0.1019326E-02 Ex_ueg -0.4398377E-03 Ec_ueg -0.9616240E-04 Delta_ex -0.5573050E-03 Delta_ec 0.1792255E-03 Delta_et -0.1023696E-02 Pxc 0.4573905E+01 Qxc -0.3109518E+01 3,+3 68 3 -1 -1.079125 -0.271108 -1.971570 Rho 0.3001098E-01 |GRAD(Rho)| 0.8511992E-16 GRAD(Rho)x -0.1110234E-17 GRAD(Rho)y 0.5167209E-16 GRAD(Rho)z -0.6763256E-16 Laplacian 0.9332483E-01 (-1/4)Del**2(Rho)) -0.2333121E-01 Diamond 0.3395065E-01 Metallicity 0.2140012E+01 Ellipticity 0.4698782E-01 Gb(Abramov) 0.2387565E-01 Vb(Abramov) -0.2442009E-01 Hb(Abramov) -0.5444423E-03 Ex_ueg -0.6887981E-02 Ec_ueg -0.1344174E-02 Delta_ex -0.7649984E-02 Delta_ec 0.4357672E-02 Delta_et -0.3994828E-01 Pxc 0.5124324E+01 Qxc -0.1755521E+01 3,-1 69 3 +1 -0.400509 0.438594 -1.731938 Rho 0.1155664E-01 |GRAD(Rho)| 0.1674540E-12 GRAD(Rho)x 0.2276028E-14 GRAD(Rho)y -0.1534957E-12 GRAD(Rho)z 0.6689346E-13 Laplacian 0.4440508E-01 (-1/4)Del**2(Rho)) -0.1110127E-01 Diamond 0.1756840E-02 Metallicity 0.9167123E+00 Ellipticity -0.1592219E+01 Gb(Abramov) 0.9096959E-02 Vb(Abramov) -0.7092648E-02 Hb(Abramov) 0.2004312E-02 Ex_ueg -0.1929718E-02 Ec_ueg -0.4391408E-03 Delta_ex -0.2181536E-02 Delta_ec 0.6127404E-03 Delta_et -0.4523854E-02 Pxc 0.4394303E+01 Qxc -0.3560294E+01 3,+1 70 3 +3 0.037503 2.452386 -0.023623 Rho 0.3772339E-02 |GRAD(Rho)| 0.1929733E-15 GRAD(Rho)x 0.3144429E-16 GRAD(Rho)y -0.1851753E-15 GRAD(Rho)z -0.4427244E-16 Laplacian 0.1464582E-01 (-1/4)Del**2(Rho)) -0.3661454E-02 Diamond 0.1233657E-03 Metallicity 0.4301144E+00 Ellipticity -0.3498079E+00 Gb(Abramov) 0.2703444E-02 Vb(Abramov) -0.1745433E-02 Hb(Abramov) 0.9580107E-03 Ex_ueg -0.4337099E-03 Ec_ueg -0.9447023E-04 Delta_ex -0.5409708E-03 Delta_ec 0.1942895E-03 Delta_et -0.1079548E-02 Pxc 0.4590969E+01 Qxc -0.2784355E+01 3,+3 71 3 +1 -0.588702 1.519498 -0.635727 Rho 0.1008955E-01 |GRAD(Rho)| 0.4123182E-14 GRAD(Rho)x 0.2414643E-14 GRAD(Rho)y -0.2511859E-14 GRAD(Rho)z 0.2204697E-14 Laplacian 0.3834194E-01 (-1/4)Del**2(Rho)) -0.9585484E-02 Diamond 0.1247523E-02 Metallicity 0.8466927E+00 Ellipticity -0.1520881E+01 Gb(Abramov) 0.7742982E-02 Vb(Abramov) -0.5900481E-02 Hb(Abramov) 0.1842501E-02 Ex_ueg -0.1610205E-02 Ec_ueg -0.3721104E-03 Delta_ex -0.1814067E-02 Delta_ec 0.5210451E-03 Delta_et -0.3724008E-02 Pxc 0.4327223E+01 Qxc -0.3481592E+01 3,+1 72 3 -1 1.604680 -1.701135 0.509828 Rho 0.6003259E-01 |GRAD(Rho)| 0.7748046E-16 GRAD(Rho)x 0.7032152E-16 GRAD(Rho)y -0.1800369E-16 GRAD(Rho)z -0.2709193E-16 Laplacian 0.2385906E+00 (-1/4)Del**2(Rho)) -0.5964766E-01 Diamond 0.1522670E+00 Metallicity 0.2658306E+01 Ellipticity 0.1223852E-01 Gb(Abramov) 0.6619206E-01 Vb(Abramov) -0.7273646E-01 Hb(Abramov) -0.6544401E-02 Ex_ueg -0.1736073E-01 Ec_ueg -0.2976514E-02 Delta_ex -0.2047554E-01 Delta_ec 0.6929307E-02 Delta_et -0.7650856E-01 Pxc 0.5832570E+01 Qxc -0.2954919E+01 3,-1 73 3 -1 -1.130891 0.271983 -2.641207 Rho 0.3222267E+00 |GRAD(Rho)| 0.4483394E-14 GRAD(Rho)x -0.4005660E-14 GRAD(Rho)y 0.1987118E-14 GRAD(Rho)z 0.3269124E-15 Laplacian -0.1653184E+01 (-1/4)Del**2(Rho)) 0.4132959E+00 Diamond 0.5788873E+01 Metallicity -0.6312886E+01 Ellipticity 0.1797784E-02 Gb(Abramov) 0.1593177E+00 Vb(Abramov) -0.7319313E+00 Hb(Abramov) -0.5726136E+00 Ex_ueg -0.1631550E+00 Ec_ueg -0.2030888E-01 Delta_ex 0.1652106E+00 Delta_ec 0.5744039E-01 Delta_et -0.1368270E+01 Pxc 0.8033677E+01 Qxc 0.2876210E+01 3,-1 74 3 -1 -0.546814 1.566887 -2.842865 Rho 0.1437872E+00 |GRAD(Rho)| 0.2026184E-13 GRAD(Rho)x -0.6875604E-15 GRAD(Rho)y -0.1741307E-13 GRAD(Rho)z 0.1033703E-13 Laplacian 0.5552241E+00 (-1/4)Del**2(Rho)) -0.1388060E+00 Diamond 0.1088245E+01 Metallicity 0.4897922E+01 Ellipticity 0.7812309E-01 Gb(Abramov) 0.2058475E+00 Vb(Abramov) -0.2728890E+00 Hb(Abramov) -0.6704151E-01 Ex_ueg -0.5563465E-01 Ec_ueg -0.8046999E-02 Delta_ex -0.5920916E-01 Delta_ec 0.1458941E-01 Delta_et -0.1938129E+00 Pxc 0.6913714E+01 Qxc -0.4058365E+01 3,-1 75 3 -1 -0.523349 1.692542 1.785339 Rho 0.3254777E-01 |GRAD(Rho)| 0.1139954E-15 GRAD(Rho)x 0.3882132E-16 GRAD(Rho)y 0.7121726E-16 GRAD(Rho)z 0.8009967E-16 Laplacian 0.1320599E+00 (-1/4)Del**2(Rho)) -0.3301499E-01 Diamond 0.3893427E-01 Metallicity 0.1731320E+01 Ellipticity 0.7030707E-01 Gb(Abramov) 0.3153658E-01 Vb(Abramov) -0.3005817E-01 Hb(Abramov) 0.1478408E-02 Ex_ueg -0.7675029E-02 Ec_ueg -0.1475758E-02 Delta_ex -0.9894642E-02 Delta_ec 0.4162804E-02 Delta_et -0.3910542E-01 Pxc 0.5200739E+01 Qxc -0.2376918E+01 3,-1 76 3 +1 -0.926632 1.424423 2.140204 Rho 0.2519993E-01 |GRAD(Rho)| 0.1013356E-13 GRAD(Rho)x 0.7831779E-14 GRAD(Rho)y 0.6318567E-14 GRAD(Rho)z -0.1194965E-14 Laplacian 0.9585316E-01 (-1/4)Del**2(Rho)) -0.2396329E-01 Diamond 0.9772305E-02 Metallicity 0.1557181E+01 Ellipticity -0.1917712E+01 Gb(Abramov) 0.2219472E-01 Vb(Abramov) -0.2042615E-01 Hb(Abramov) 0.1768568E-02 Ex_ueg -0.5456543E-02 Ec_ueg -0.1098786E-02 Delta_ex -0.5662355E-02 Delta_ec 0.1069699E-02 Delta_et -0.9586845E-02 Pxc 0.4965975E+01 Qxc -0.5293408E+01 3,+1 77 3 -1 -0.837126 1.819915 3.061375 Rho 0.1054491E+00 |GRAD(Rho)| 0.3112360E-15 GRAD(Rho)x 0.2463172E-15 GRAD(Rho)y 0.1754442E-15 GRAD(Rho)z -0.7358683E-16 Laplacian 0.4325783E+00 (-1/4)Del**2(Rho)) -0.1081446E+00 Diamond 0.5925101E+00 Metallicity 0.3749327E+01 Ellipticity 0.1583246E-01 Gb(Abramov) 0.1396746E+00 Vb(Abramov) -0.1712047E+00 Hb(Abramov) -0.3153005E-01 Ex_ueg -0.3679389E-01 Ec_ueg -0.5656306E-02 Delta_ex -0.4298396E-01 Delta_ec 0.1246037E-01 Delta_et -0.1571154E+00 Pxc 0.6504932E+01 Qxc -0.3449655E+01 3,-1 78 3 -1 -1.922045 -1.153576 -0.227612 Rho 0.3720793E-01 |GRAD(Rho)| 0.2344237E-13 GRAD(Rho)x -0.3367807E-14 GRAD(Rho)y -0.1728384E-13 GRAD(Rho)z 0.1547486E-13 Laplacian 0.1092362E+00 (-1/4)Del**2(Rho)) -0.2730905E-01 Diamond 0.5447686E-01 Metallicity 0.2616008E+01 Ellipticity 0.3096884E-01 Gb(Abramov) 0.3011281E-01 Vb(Abramov) -0.3291658E-01 Hb(Abramov) -0.2803764E-02 Ex_ueg -0.9174146E-02 Ec_ueg -0.1721053E-02 Delta_ex -0.9467070E-02 Delta_ec 0.5249597E-02 Delta_et -0.5129491E-01 Pxc 0.5330544E+01 Qxc -0.1803390E+01 3,-1 79 3 -1 -0.459755 -1.862386 2.828784 Rho 0.1731433E+00 |GRAD(Rho)| 0.1950476E-12 GRAD(Rho)x 0.1566855E-12 GRAD(Rho)y -0.1128711E-12 GRAD(Rho)z 0.2744736E-13 Laplacian 0.7345761E+00 (-1/4)Del**2(Rho)) -0.1836440E+00 Diamond 0.1727400E+01 Metallicity 0.5045676E+01 Ellipticity 0.3826335E-01 Gb(Abramov) 0.2768641E+00 Vb(Abramov) -0.3700841E+00 Hb(Abramov) -0.9322004E-01 Ex_ueg -0.7127318E-01 Ec_ueg -0.9941133E-02 Delta_ex -0.8140713E-01 Delta_ec 0.1736631E-01 Delta_et -0.2336952E+00 Pxc 0.7169523E+01 Qxc -0.4687648E+01 3,-1 80 3 -1 -0.294805 -1.983291 -1.039793 Rho 0.4389147E-01 |GRAD(Rho)| 0.4875388E-16 GRAD(Rho)x 0.1086717E-16 GRAD(Rho)y -0.4716012E-16 GRAD(Rho)z 0.5896487E-17 Laplacian 0.1205881E+00 (-1/4)Del**2(Rho)) -0.3014702E-01 Diamond 0.7749050E-01 Metallicity 0.3120870E+01 Ellipticity 0.2260672E-01 Gb(Abramov) 0.3577884E-01 Vb(Abramov) -0.4141065E-01 Hb(Abramov) -0.5631815E-02 Ex_ueg -0.1143471E-01 Ec_ueg -0.2080108E-02 Delta_ex -0.1095487E-01 Delta_ec 0.6002906E-02 Delta_et -0.6159545E-01 Pxc 0.5497172E+01 Qxc -0.1824928E+01 3,-1 81 3 +1 0.476333 -1.693829 -0.337913 Rho 0.1252849E-01 |GRAD(Rho)| 0.5229305E-17 GRAD(Rho)x -0.4862684E-17 GRAD(Rho)y -0.1860481E-17 GRAD(Rho)z 0.4884104E-18 Laplacian 0.4893965E-01 (-1/4)Del**2(Rho)) -0.1223491E-01 Diamond 0.2013043E-02 Metallicity 0.9515908E+00 Ellipticity -0.1510804E+01 Gb(Abramov) 0.1009705E-01 Vb(Abramov) -0.7959181E-02 Hb(Abramov) 0.2137866E-02 Ex_ueg -0.2149067E-02 Ec_ueg -0.4840206E-03 Delta_ex -0.2414756E-02 Delta_ec 0.6023946E-03 Delta_et -0.4589365E-02 Pxc 0.4440033E+01 Qxc -0.4008594E+01 3,+1 82 3 -1 0.647787 -1.661879 1.914911 Rho 0.3525999E-01 |GRAD(Rho)| 0.1739958E-12 GRAD(Rho)x -0.1299203E-12 GRAD(Rho)y -0.1144512E-12 GRAD(Rho)z -0.1720926E-13 Laplacian 0.1371623E+00 (-1/4)Del**2(Rho)) -0.3429058E-01 Diamond 0.4088460E-01 Metallicity 0.1904797E+01 Ellipticity 0.1234116E+00 Gb(Abramov) 0.3374649E-01 Vb(Abramov) -0.3320239E-01 Hb(Abramov) 0.5440948E-03 Ex_ueg -0.8539413E-02 Ec_ueg -0.1617981E-02 Delta_ex -0.1018920E-01 Delta_ec 0.3807004E-02 Delta_et -0.3655014E-01 Pxc 0.5277821E+01 Qxc -0.2676434E+01 3,-1 83 3 -1 -0.536689 -0.558583 -0.537412 Rho 0.1903199E+00 |GRAD(Rho)| 0.3891352E-15 GRAD(Rho)x -0.2081668E-15 GRAD(Rho)y 0.2289835E-15 GRAD(Rho)z -0.2359224E-15 Laplacian 0.4868509E+00 (-1/4)Del**2(Rho)) -0.1217127E+00 Diamond 0.1287247E+01 Metallicity 0.8913005E+01 Ellipticity 0.2849666E-02 Gb(Abramov) 0.2619462E+00 Vb(Abramov) -0.4021796E+00 Hb(Abramov) -0.1402334E+00 Ex_ueg -0.8085321E-01 Ec_ueg -0.1107285E-01 Delta_ex -0.5529690E-01 Delta_ec 0.1128118E-01 Delta_et -0.1533418E+00 Pxc 0.7301935E+01 Qxc -0.4901694E+01 3,-1 84 3 -1 -0.806592 3.046800 2.216158 Rho 0.1099055E+00 |GRAD(Rho)| 0.2170213E-13 GRAD(Rho)x 0.1710401E-13 GRAD(Rho)y -0.7063550E-14 GRAD(Rho)z 0.1133762E-13 Laplacian 0.4573964E+00 (-1/4)Del**2(Rho)) -0.1143491E+00 Diamond 0.6569855E+00 Metallicity 0.3799146E+01 Ellipticity 0.2805411E-01 Gb(Abramov) 0.1486376E+00 Vb(Abramov) -0.1829260E+00 Hb(Abramov) -0.3428846E-01 Ex_ueg -0.3888161E-01 Ec_ueg -0.5928901E-02 Delta_ex -0.4586638E-01 Delta_ec 0.1301327E-01 Delta_et -0.1653696E+00 Pxc 0.6557978E+01 Qxc -0.3524586E+01 3,-1 85 3 -1 -0.525091 0.434636 0.398895 Rho 0.1792355E+00 |GRAD(Rho)| 0.3314729E-15 GRAD(Rho)x 0.1318390E-15 GRAD(Rho)y -0.1387779E-15 GRAD(Rho)z -0.2706169E-15 Laplacian 0.4828460E+00 (-1/4)Del**2(Rho)) -0.1207115E+00 Diamond 0.1233524E+01 Metallicity 0.8131633E+01 Ellipticity 0.7866092E-02 Gb(Abramov) 0.2440713E+00 Vb(Abramov) -0.3674310E+00 Hb(Abramov) -0.1233598E+00 Ex_ueg -0.7463633E-01 Ec_ueg -0.1034059E-01 Delta_ex -0.5437163E-01 Delta_ec 0.1201103E-01 Delta_et -0.1643346E+00 Pxc 0.7217801E+01 Qxc -0.4526808E+01 3,-1 86 3 +1 1.851342 1.763886 1.792493 Rho 0.1142262E-01 |GRAD(Rho)| 0.6074460E-17 GRAD(Rho)x 0.2765989E-17 GRAD(Rho)y -0.2321998E-17 GRAD(Rho)z -0.4884331E-17 Laplacian 0.5384343E-01 (-1/4)Del**2(Rho)) -0.1346086E-01 Diamond 0.1982043E-02 Metallicity 0.7414640E+00 Ellipticity -0.1287904E+01 Gb(Abramov) 0.1063736E-01 Vb(Abramov) -0.7813867E-02 Hb(Abramov) 0.2823496E-02 Ex_ueg -0.1899938E-02 Ec_ueg -0.4329812E-03 Delta_ex -0.2601875E-02 Delta_ec 0.6799075E-03 Delta_et -0.5051870E-02 Pxc 0.4388038E+01 Qxc -0.3826807E+01 3,+1 87 3 -1 0.134773 -3.063827 3.586137 Rho 0.2443559E+00 |GRAD(Rho)| 0.1583871E-13 GRAD(Rho)x -0.1500736E-13 GRAD(Rho)y 0.2047407E-14 GRAD(Rho)z -0.4631603E-14 Laplacian 0.8869604E+00 (-1/4)Del**2(Rho)) -0.2217401E+00 Diamond 0.3194228E+01 Metallicity 0.7420166E+01 Ellipticity 0.7758005E-02 Gb(Abramov) 0.4220514E+00 Vb(Abramov) -0.6223628E+00 Hb(Abramov) -0.2003114E+00 Ex_ueg -0.1128276E+00 Ec_ueg -0.1474074E-01 Delta_ex -0.1076090E+00 Delta_ec 0.1938367E-01 Delta_et -0.2681742E+00 Pxc 0.7654135E+01 Qxc -0.5551526E+01 3,-1 88 3 +1 1.755267 0.560099 0.470044 Rho 0.7034563E-02 |GRAD(Rho)| 0.5959652E-15 GRAD(Rho)x -0.4294842E-15 GRAD(Rho)y -0.4022074E-15 GRAD(Rho)z -0.9458863E-16 Laplacian 0.2714429E-01 (-1/4)Del**2(Rho)) -0.6786072E-02 Diamond 0.5567954E-03 Metallicity 0.6556366E+00 Ellipticity -0.1387957E+01 Gb(Abramov) 0.5265581E-02 Vb(Abramov) -0.3745090E-02 Hb(Abramov) 0.1520491E-02 Ex_ueg -0.9954846E-03 Ec_ueg -0.2354923E-03 Delta_ex -0.1181575E-02 Delta_ec 0.3863548E-03 Delta_et -0.2503153E-02 Pxc 0.4227248E+01 Qxc -0.3058265E+01 3,+1 89 3 -1 0.432031 0.408220 -0.530339 Rho 0.1783292E+00 |GRAD(Rho)| 0.1271674E-14 GRAD(Rho)x -0.6591949E-15 GRAD(Rho)y -0.8951173E-15 GRAD(Rho)z 0.6175616E-15 Laplacian 0.4761957E+00 (-1/4)Del**2(Rho)) -0.1190489E+00 Diamond 0.1207224E+01 Metallicity 0.8175829E+01 Ellipticity 0.8461862E-02 Gb(Abramov) 0.2415866E+00 Vb(Abramov) -0.3641242E+00 Hb(Abramov) -0.1225376E+00 Ex_ueg -0.7413359E-01 Ec_ueg -0.1028103E-01 Delta_ex -0.5353954E-01 Delta_ec 0.1183397E-01 Delta_et -0.1617402E+00 Pxc 0.7210714E+01 Qxc -0.4524226E+01 3,-1 90 3 +1 1.551574 -0.596156 -0.602973 Rho 0.1003404E-01 |GRAD(Rho)| 0.4257176E-14 GRAD(Rho)x -0.2633567E-14 GRAD(Rho)y 0.9291335E-15 GRAD(Rho)z 0.3213189E-14 Laplacian 0.3836925E-01 (-1/4)Del**2(Rho)) -0.9592313E-02 Diamond 0.1200481E-02 Metallicity 0.8383452E+00 Ellipticity -0.1469142E+01 Gb(Abramov) 0.7735153E-02 Vb(Abramov) -0.5877994E-02 Hb(Abramov) 0.1857159E-02 Ex_ueg -0.1598402E-02 Ec_ueg -0.3695914E-03 Delta_ex -0.1798633E-02 Delta_ec 0.4961665E-03 Delta_et -0.3561398E-02 Pxc 0.4324782E+01 Qxc -0.3625058E+01 3,+1 91 3 -1 1.857213 0.620551 -1.690212 Rho 0.4497112E-01 |GRAD(Rho)| 0.1796993E-15 GRAD(Rho)x -0.9826175E-16 GRAD(Rho)y 0.1746264E-16 GRAD(Rho)z 0.1494374E-15 Laplacian 0.1938704E+00 (-1/4)Del**2(Rho)) -0.4846761E-01 Diamond 0.9003840E-01 Metallicity 0.2021426E+01 Ellipticity 0.3227707E-01 Gb(Abramov) 0.4864068E-01 Vb(Abramov) -0.4881376E-01 Hb(Abramov) -0.1730754E-03 Ex_ueg -0.1181127E-01 Ec_ueg -0.2138842E-02 Delta_ex -0.1578499E-01 Delta_ec 0.6219765E-02 Delta_et -0.6386852E-01 Pxc 0.5522275E+01 Qxc -0.2537876E+01 3,-1 92 3 -1 0.198014 -2.594964 -1.057223 Rho 0.3089228E+00 |GRAD(Rho)| 0.9702615E-14 GRAD(Rho)x 0.8254561E-14 GRAD(Rho)y 0.5098761E-14 GRAD(Rho)z 0.7479894E-16 Laplacian -0.1563872E+01 (-1/4)Del**2(Rho)) 0.3909680E+00 Diamond 0.5327289E+01 Metallicity -0.6220547E+01 Ellipticity 0.2118825E-02 Gb(Abramov) 0.1446938E+00 Vb(Abramov) -0.6803557E+00 Hb(Abramov) -0.5356618E+00 Ex_ueg -0.1542357E+00 Ec_ueg -0.1933383E-01 Delta_ex 0.1532572E+00 Delta_ec 0.5516499E-01 Delta_et -0.1288520E+01 Pxc 0.7977504E+01 Qxc 0.2778161E+01 3,-1 93 3 +1 0.967762 -2.097812 1.484400 Rho 0.2841038E-01 |GRAD(Rho)| 0.1831140E-13 GRAD(Rho)x -0.3321072E-14 GRAD(Rho)y -0.9307013E-14 GRAD(Rho)z 0.1541614E-13 Laplacian 0.1117519E+00 (-1/4)Del**2(Rho)) -0.2793797E-01 Diamond 0.1768501E-01 Metallicity 0.1631123E+01 Ellipticity -0.5570267E+01 Gb(Abramov) 0.2622036E-01 Vb(Abramov) -0.2450275E-01 Hb(Abramov) 0.1717614E-02 Ex_ueg -0.6402571E-02 Ec_ueg -0.1261908E-02 Delta_ex -0.7216141E-02 Delta_ec 0.1937904E-02 Delta_et -0.1763822E-01 Pxc 0.5073723E+01 Qxc -0.3723683E+01 3,+1 94 3 -1 -0.671466 2.580008 -1.876753 Rho 0.1361876E+00 |GRAD(Rho)| 0.2493033E-15 GRAD(Rho)x 0.2152141E-15 GRAD(Rho)y -0.1141800E-15 GRAD(Rho)z -0.5289551E-16 Laplacian 0.5614547E+00 (-1/4)Del**2(Rho)) -0.1403637E+00 Diamond 0.1018288E+01 Metallicity 0.4424469E+01 Ellipticity 0.4656804E-01 Gb(Abramov) 0.1970816E+00 Vb(Abramov) -0.2537995E+00 Hb(Abramov) -0.5671790E-01 Ex_ueg -0.5174899E-01 Ec_ueg -0.7565275E-02 Delta_ex -0.5894748E-01 Delta_ec 0.1469093E-01 Delta_et -0.1930126E+00 Pxc 0.6840332E+01 Qxc -0.4012507E+01 3,-1 95 3 -1 0.498229 1.613239 -1.773331 Rho 0.5245887E-01 |GRAD(Rho)| 0.7943776E-12 GRAD(Rho)x 0.3007668E-12 GRAD(Rho)y -0.4991443E-12 GRAD(Rho)z 0.5398426E-12 Laplacian 0.2113345E+00 (-1/4)Del**2(Rho)) -0.5283362E-01 Diamond 0.1125603E+00 Metallicity 0.2397035E+01 Ellipticity 0.1061028E-01 Gb(Abramov) 0.5632975E-01 Vb(Abramov) -0.5982588E-01 Hb(Abramov) -0.3496130E-02 Ex_ueg -0.1450364E-01 Ec_ueg -0.2551235E-02 Delta_ex -0.1753478E-01 Delta_ec 0.6165026E-02 Delta_et -0.6578344E-01 Pxc 0.5684947E+01 Qxc -0.2844234E+01 3,-1 96 3 -1 0.680455 1.722223 2.906290 Rho 0.1125580E+00 |GRAD(Rho)| 0.4476347E-15 GRAD(Rho)x -0.2096847E-15 GRAD(Rho)y 0.3954763E-15 GRAD(Rho)z -0.2764716E-17 Laplacian 0.4967549E+00 (-1/4)Del**2(Rho)) -0.1241887E+00 Diamond 0.7437361E+00 Metallicity 0.3639972E+01 Ellipticity 0.2350965E-01 Gb(Abramov) 0.1581331E+00 Vb(Abramov) -0.1920774E+00 Hb(Abramov) -0.3394434E-01 Ex_ueg -0.4013778E-01 Ec_ueg -0.6091855E-02 Delta_ex -0.5022950E-01 Delta_ec 0.1430381E-01 Delta_et -0.1829542E+00 Pxc 0.6588762E+01 Qxc -0.3511617E+01 3,-1 97 3 -1 0.835815 1.858212 -3.034326 Rho 0.1337925E+00 |GRAD(Rho)| 0.2350670E-09 GRAD(Rho)x 0.1790747E-09 GRAD(Rho)y -0.1176903E-09 GRAD(Rho)z -0.9663193E-10 Laplacian 0.5077811E+00 (-1/4)Del**2(Rho)) -0.1269453E+00 Diamond 0.9030419E+00 Metallicity 0.4749590E+01 Ellipticity 0.4647696E-02 Gb(Abramov) 0.1851199E+00 Vb(Abramov) -0.2432944E+00 Hb(Abramov) -0.5817458E-01 Ex_ueg -0.5053908E-01 Ec_ueg -0.7414218E-02 Delta_ex -0.5310154E-01 Delta_ec 0.1337490E-01 Delta_et -0.1752912E+00 Pxc 0.6816508E+01 Qxc -0.3970238E+01 3,-1 98 3 -1 0.809096 -2.937546 2.211910 Rho 0.1795330E+00 |GRAD(Rho)| 0.8111045E-15 GRAD(Rho)x -0.3565941E-15 GRAD(Rho)y 0.4430050E-15 GRAD(Rho)z 0.5783405E-15 Laplacian 0.6882099E+00 (-1/4)Del**2(Rho)) -0.1720525E+00 Diamond 0.1728701E+01 Metallicity 0.5720922E+01 Ellipticity 0.5389824E-01 Gb(Abramov) 0.2787515E+00 Vb(Abramov) -0.3854504E+00 Hb(Abramov) -0.1066990E+00 Ex_ueg -0.7480158E-01 Ec_ueg -0.1036016E-01 Delta_ex -0.7727069E-01 Delta_ec 0.1665074E-01 Delta_et -0.2265205E+00 Pxc 0.7220121E+01 Qxc -0.4640675E+01 3,-1 99 3 -1 2.179288 -0.774120 3.032140 Rho 0.8332204E-01 |GRAD(Rho)| 0.1388231E-14 GRAD(Rho)x 0.5536004E-15 GRAD(Rho)y 0.1001688E-14 GRAD(Rho)z -0.7857061E-15 Laplacian 0.3340883E+00 (-1/4)Del**2(Rho)) -0.8352209E-01 Diamond 0.3308259E+00 Metallicity 0.3278574E+01 Ellipticity 0.1650353E-01 Gb(Abramov) 0.1013203E+00 Vb(Abramov) -0.1191185E+00 Hb(Abramov) -0.1779819E-01 Ex_ueg -0.2687808E-01 Ec_ueg -0.4326377E-02 Delta_ex -0.3116601E-01 Delta_ec 0.9591966E-02 Delta_et -0.1146037E+00 Pxc 0.6212608E+01 Qxc -0.3249178E+01 3,-1 100 3 -1 1.084464 -1.907023 3.296551 Rho 0.2010669E+00 |GRAD(Rho)| 0.2824670E-15 GRAD(Rho)x -0.2148889E-15 GRAD(Rho)y -0.9427138E-16 GRAD(Rho)z -0.1572364E-15 Laplacian 0.7536208E+00 (-1/4)Del**2(Rho)) -0.1884052E+00 Diamond 0.2184786E+01 Metallicity 0.6309979E+01 Ellipticity 0.4904838E-01 Gb(Abramov) 0.3237423E+00 Vb(Abramov) -0.4590794E+00 Hb(Abramov) -0.1353371E+00 Ex_ueg -0.8699731E-01 Ec_ueg -0.1178944E-01 Delta_ex -0.8718636E-01 Delta_ec 0.1787753E-01 Delta_et -0.2464579E+00 Pxc 0.7379254E+01 Qxc -0.4876868E+01 3,-1 101 3 -1 0.724330 2.912413 -2.059343 Rho 0.1493787E+00 |GRAD(Rho)| 0.3576474E-15 GRAD(Rho)x 0.3246101E-15 GRAD(Rho)y 0.1392658E-15 GRAD(Rho)z 0.5608036E-16 Laplacian 0.5888866E+00 (-1/4)Del**2(Rho)) -0.1472216E+00 Diamond 0.1187349E+01 Metallicity 0.4921104E+01 Ellipticity 0.1815366E-01 Gb(Abramov) 0.2188966E+00 Vb(Abramov) -0.2905716E+00 Hb(Abramov) -0.7167496E-01 Ex_ueg -0.5853782E-01 Ec_ueg -0.8403753E-02 Delta_ex -0.6317544E-01 Delta_ec 0.1495512E-01 Delta_et -0.1989630E+00 Pxc 0.6965676E+01 Qxc -0.4224336E+01 3,-1 102 3 -1 0.601206 2.778082 1.967129 Rho 0.1312197E+00 |GRAD(Rho)| 0.1424412E-11 GRAD(Rho)x -0.8954100E-12 GRAD(Rho)y -0.3744042E-12 GRAD(Rho)z 0.1042598E-11 Laplacian 0.5507719E+00 (-1/4)Del**2(Rho)) -0.1376930E+00 Diamond 0.9815883E+00 Metallicity 0.4239422E+01 Ellipticity 0.4427774E-01 Gb(Abramov) 0.1890851E+00 Vb(Abramov) -0.2404772E+00 Hb(Abramov) -0.5139211E-01 Ex_ueg -0.4924747E-01 Ec_ueg -0.7252377E-02 Delta_ex -0.5762200E-01 Delta_ec 0.1509934E-01 Delta_et -0.1982548E+00 Pxc 0.6790528E+01 Qxc -0.3816194E+01 3,-1 103 3 +3 2.457395 0.016577 -0.030847 Rho 0.3990118E-02 |GRAD(Rho)| 0.4101191E-11 GRAD(Rho)x 0.8158592E-12 GRAD(Rho)y -0.2877596E-11 GRAD(Rho)z -0.2805991E-11 Laplacian 0.1582618E-01 (-1/4)Del**2(Rho)) -0.3956545E-02 Diamond 0.1400196E-03 Metallicity 0.4370655E+00 Ellipticity -0.1940209E+00 Gb(Abramov) 0.2925908E-02 Vb(Abramov) -0.1895271E-02 Hb(Abramov) 0.1030637E-02 Ex_ueg -0.4674114E-03 Ec_ueg -0.1037157E-03 Delta_ex -0.5876301E-03 Delta_ec 0.2014743E-03 Delta_et -0.1144609E-02 Pxc 0.4506660E+01 Qxc -0.2916651E+01 3,+3 104 3 +1 1.447685 1.021731 -2.179601 Rho 0.2918261E-01 |GRAD(Rho)| 0.2907786E-16 GRAD(Rho)x -0.2518745E-17 GRAD(Rho)y 0.1075497E-17 GRAD(Rho)z 0.2894860E-16 Laplacian 0.1145326E+00 (-1/4)Del**2(Rho)) -0.2863314E-01 Diamond 0.1721197E-01 Metallicity 0.1664273E+01 Ellipticity -0.3271354E+01 Gb(Abramov) 0.2703098E-01 Vb(Abramov) -0.2542883E-01 Hb(Abramov) 0.1602155E-02 Ex_ueg -0.6635657E-02 Ec_ueg -0.1301523E-02 Delta_ex -0.7308212E-02 Delta_ec 0.1734462E-02 Delta_et -0.1591656E-01 Pxc 0.5098379E+01 Qxc -0.4213531E+01 3,+1 105 3 +1 2.217108 1.497136 -1.053898 Rho 0.2035969E-01 |GRAD(Rho)| 0.8953440E-17 GRAD(Rho)x 0.4617220E-17 GRAD(Rho)y 0.6984543E-17 GRAD(Rho)z -0.3171990E-17 Laplacian 0.6822406E-01 (-1/4)Del**2(Rho)) -0.1705602E-01 Diamond 0.5478574E-02 Metallicity 0.1533302E+01 Ellipticity -0.2302188E+01 Gb(Abramov) 0.1572935E-01 Vb(Abramov) -0.1440268E-01 Hb(Abramov) 0.1326669E-02 Ex_ueg -0.4105947E-02 Ec_ueg -0.8580468E-03 Delta_ex -0.3839872E-02 Delta_ec 0.8392141E-03 Delta_et -0.7154931E-02 Pxc 0.4785225E+01 Qxc -0.4575558E+01 3,+1 106 3 -1 1.696411 1.813062 -0.553194 Rho 0.3140486E-01 |GRAD(Rho)| 0.1367729E-15 GRAD(Rho)x 0.7529181E-16 GRAD(Rho)y 0.1068996E-15 GRAD(Rho)z 0.4013041E-16 Laplacian 0.1265453E+00 (-1/4)Del**2(Rho)) -0.3163632E-01 Diamond 0.3540163E-01 Metallicity 0.1702271E+01 Ellipticity 0.6317329E-01 Gb(Abramov) 0.3006648E-01 Vb(Abramov) -0.2849663E-01 Hb(Abramov) 0.1569844E-02 Ex_ueg -0.7317805E-02 Ec_ueg -0.1416297E-02 Delta_ex -0.9389263E-02 Delta_ec 0.3969897E-02 Delta_et -0.3692304E-01 Pxc 0.5166859E+01 Qxc -0.2365115E+01 3,-1 107 3 +1 1.428624 2.147696 -0.978628 Rho 0.2461144E-01 |GRAD(Rho)| 0.1499461E-16 GRAD(Rho)x 0.7368154E-17 GRAD(Rho)y 0.4533175E-17 GRAD(Rho)z -0.1224740E-16 Laplacian 0.9331308E-01 (-1/4)Del**2(Rho)) -0.2332827E-01 Diamond 0.9673593E-02 Metallicity 0.1537797E+01 Ellipticity -0.2061001E+01 Gb(Abramov) 0.2153120E-01 Vb(Abramov) -0.1973414E-01 Hb(Abramov) 0.1797067E-02 Ex_ueg -0.5287305E-02 Ec_ueg -0.1069171E-02 Delta_ex -0.5527570E-02 Delta_ec 0.1133922E-02 Delta_et -0.1008020E-01 Pxc 0.4945240E+01 Qxc -0.4874736E+01 3,+1 108 3 +1 1.411145 -1.100253 2.263760 Rho 0.2065875E-01 |GRAD(Rho)| 0.5056403E-16 GRAD(Rho)x -0.1521635E-17 GRAD(Rho)y -0.1962969E-16 GRAD(Rho)z 0.4657340E-16 Laplacian 0.7378085E-01 (-1/4)Del**2(Rho)) -0.1844521E-01 Diamond 0.6597285E-02 Metallicity 0.1452701E+01 Ellipticity -0.2515631E+01 Gb(Abramov) 0.1676270E-01 Vb(Abramov) -0.1508020E-01 Hb(Abramov) 0.1682509E-02 Ex_ueg -0.4186557E-02 Ec_ueg -0.8727263E-03 Delta_ex -0.4246631E-02 Delta_ec 0.1045538E-02 Delta_et -0.8875647E-02 Pxc 0.4797102E+01 Qxc -0.4061672E+01 3,+1 109 3 -1 1.784895 2.917034 0.646092 Rho 0.1400797E+00 |GRAD(Rho)| 0.1818669E-15 GRAD(Rho)x -0.1637958E-15 GRAD(Rho)y 0.1498232E-16 GRAD(Rho)z 0.7760177E-16 Laplacian 0.6055087E+00 (-1/4)Del**2(Rho)) -0.1513772E+00 Diamond 0.1153534E+01 Metallicity 0.4299833E+01 Ellipticity 0.9334148E-02 Gb(Abramov) 0.2094009E+00 Vb(Abramov) -0.2674246E+00 Hb(Abramov) -0.5802371E-01 Ex_ueg -0.5373024E-01 Ec_ueg -0.7811530E-02 Delta_ex -0.6420041E-01 Delta_ec 0.1607767E-01 Delta_et -0.2128607E+00 Pxc 0.6878325E+01 Qxc -0.3993140E+01 3,-1 110 3 -1 1.861468 3.100131 -0.895801 Rho 0.1223592E+00 |GRAD(Rho)| 0.3992711E-15 GRAD(Rho)x 0.2461817E-15 GRAD(Rho)y -0.1083525E-15 GRAD(Rho)z 0.2950792E-15 Laplacian 0.4945819E+00 (-1/4)Del**2(Rho)) -0.1236455E+00 Diamond 0.8100501E+00 Metallicity 0.4201805E+01 Ellipticity 0.9274720E-02 Gb(Abramov) 0.1690194E+00 Vb(Abramov) -0.2143933E+00 Hb(Abramov) -0.4537388E-01 Ex_ueg -0.4486426E-01 Ec_ueg -0.6698369E-02 Delta_ex -0.5088545E-01 Delta_ec 0.1377271E-01 Delta_et -0.1786228E+00 Pxc 0.6697789E+01 Qxc -0.3694658E+01 3,-1 111 3 +1 2.137646 -0.970871 1.415190 Rho 0.3104376E-01 |GRAD(Rho)| 0.2193923E-16 GRAD(Rho)x -0.1673103E-16 GRAD(Rho)y 0.1409354E-16 GRAD(Rho)z 0.1665737E-17 Laplacian 0.1205203E+00 (-1/4)Del**2(Rho)) -0.3013008E-01 Diamond 0.1828497E-01 Metallicity 0.1753248E+01 Ellipticity -0.2679794E+01 Gb(Abramov) 0.2889097E-01 Vb(Abramov) -0.2765186E-01 Hb(Abramov) 0.1239110E-02 Ex_ueg -0.7205831E-02 Ec_ueg -0.1397570E-02 Delta_ex -0.7704542E-02 Delta_ec 0.1615597E-02 Delta_et -0.1504735E-01 Pxc 0.5155971E+01 Qxc -0.4768851E+01 3,+1 112 3 -1 1.969464 0.562016 2.768770 Rho 0.1695671E+00 |GRAD(Rho)| 0.3136608E-15 GRAD(Rho)x -0.1742584E-15 GRAD(Rho)y 0.2535407E-15 GRAD(Rho)z 0.6110834E-16 Laplacian 0.6836425E+00 (-1/4)Del**2(Rho)) -0.1709106E+00 Diamond 0.1605790E+01 Metallicity 0.5236248E+01 Ellipticity 0.1036162E-01 Gb(Abramov) 0.2630955E+00 Vb(Abramov) -0.3552804E+00 Hb(Abramov) -0.9218487E-01 Ex_ueg -0.6931714E-01 Ec_ueg -0.9707643E-02 Delta_ex -0.7568670E-01 Delta_ec 0.1682451E-01 Delta_et -0.2275399E+00 Pxc 0.7140470E+01 Qxc -0.4498598E+01 3,-1 113 3 -1 2.130667 0.917195 -2.964698 Rho 0.1383501E+00 |GRAD(Rho)| 0.2550989E-15 GRAD(Rho)x 0.1631182E-15 GRAD(Rho)y -0.1529538E-15 GRAD(Rho)z 0.1227723E-15 Laplacian 0.5531816E+00 (-1/4)Del**2(Rho)) -0.1382954E+00 Diamond 0.1037296E+01 Metallicity 0.4610107E+01 Ellipticity 0.4499040E-01 Gb(Abramov) 0.1984564E+00 Vb(Abramov) -0.2586174E+00 Hb(Abramov) -0.6016098E-01 Ex_ueg -0.5284747E-01 Ec_ueg -0.7701974E-02 Delta_ex -0.5846591E-01 Delta_ec 0.1471355E-01 Delta_et -0.1943814E+00 Pxc 0.6861549E+01 Qxc -0.3973609E+01 3,-1 114 3 -1 2.823070 -2.032254 0.786947 Rho 0.1431916E+00 |GRAD(Rho)| 0.1727502E-15 GRAD(Rho)x -0.1248459E-15 GRAD(Rho)y 0.4232454E-16 GRAD(Rho)z 0.1116457E-15 Laplacian 0.5633021E+00 (-1/4)Del**2(Rho)) -0.1408255E+00 Diamond 0.1083135E+01 Metallicity 0.4794399E+01 Ellipticity 0.3943720E-01 Gb(Abramov) 0.2064126E+00 Vb(Abramov) -0.2719997E+00 Hb(Abramov) -0.6558711E-01 Ex_ueg -0.5532757E-01 Ec_ueg -0.8009110E-02 Delta_ex -0.5984626E-01 Delta_ec 0.1452423E-01 Delta_et -0.1922103E+00 Pxc 0.6908080E+01 Qxc -0.4120444E+01 3,-1 115 3 -1 1.726050 -2.971049 0.870243 Rho 0.9602810E-01 |GRAD(Rho)| 0.4560774E-13 GRAD(Rho)x -0.2458740E-13 GRAD(Rho)y -0.1764567E-13 GRAD(Rho)z 0.3411973E-13 Laplacian 0.3667658E+00 (-1/4)Del**2(Rho)) -0.9169144E-01 Diamond 0.4351898E+00 Metallicity 0.3783452E+01 Ellipticity 0.6950962E-03 Gb(Abramov) 0.1189460E+00 Vb(Abramov) -0.1462005E+00 Hb(Abramov) -0.2725455E-01 Ex_ueg -0.3247752E-01 Ec_ueg -0.5085083E-02 Delta_ex -0.3542210E-01 Delta_ec 0.1034458E-01 Delta_et -0.1274878E+00 Pxc 0.6386822E+01 Qxc -0.3424218E+01 3,-1 116 3 -1 2.567382 -1.862260 -0.655358 Rho 0.1608479E+00 |GRAD(Rho)| 0.9022165E-15 GRAD(Rho)x -0.1845109E-15 GRAD(Rho)y -0.4467997E-15 GRAD(Rho)z 0.7617876E-15 Laplacian 0.6624842E+00 (-1/4)Del**2(Rho)) -0.1656210E+00 Diamond 0.1460329E+01 Metallicity 0.4948383E+01 Ellipticity 0.2799392E-01 Gb(Abramov) 0.2470068E+00 Vb(Abramov) -0.3283925E+00 Hb(Abramov) -0.8138571E-01 Ex_ueg -0.6460591E-01 Ec_ueg -0.9141514E-02 Delta_ex -0.7238526E-01 Delta_ec 0.1652264E-01 Delta_et -0.2220159E+00 Pxc 0.7067310E+01 Qxc -0.4380974E+01 3,-1 117 3 -1 1.811740 -0.463242 1.672841 Rho 0.4115927E-01 |GRAD(Rho)| 0.1193570E-15 GRAD(Rho)x 0.1040817E-15 GRAD(Rho)y 0.2043234E-16 GRAD(Rho)z 0.5473209E-16 Laplacian 0.1595729E+00 (-1/4)Del**2(Rho)) -0.3989322E-01 Diamond 0.6042073E-01 Metallicity 0.2118850E+01 Ellipticity 0.9390580E-01 Gb(Abramov) 0.4068344E-01 Vb(Abramov) -0.4147365E-01 Hb(Abramov) -0.7902164E-03 Ex_ueg -0.1049563E-01 Ec_ueg -0.1932360E-02 Delta_ex -0.1241795E-01 Delta_ec 0.4594734E-02 Delta_et -0.4599378E-01 Pxc 0.5431511E+01 Qxc -0.2702648E+01 3,-1 118 3 -1 3.078027 3.512345 0.049763 Rho 0.2264576E+00 |GRAD(Rho)| 0.5743876E-10 GRAD(Rho)x 0.3595929E-10 GRAD(Rho)y 0.4385696E-10 GRAD(Rho)z 0.9094386E-11 Laplacian 0.8242466E+00 (-1/4)Del**2(Rho)) -0.2060616E+00 Diamond 0.2719823E+01 Metallicity 0.7033974E+01 Ellipticity 0.5332572E-02 Gb(Abramov) 0.3789465E+00 Vb(Abramov) -0.5518313E+00 Hb(Abramov) -0.1728848E+00 Ex_ueg -0.1019454E+00 Ec_ueg -0.1350799E-01 Delta_ex -0.9809992E-01 Delta_ec 0.1853552E-01 Delta_et -0.2561904E+00 Pxc 0.7547043E+01 Qxc -0.5292536E+01 3,-1 119 3 -1 2.804853 -0.506643 -1.818654 Rho 0.1129044E+00 |GRAD(Rho)| 0.2260626E-15 GRAD(Rho)x -0.4792512E-17 GRAD(Rho)y 0.2107147E-15 GRAD(Rho)z -0.8173529E-16 Laplacian 0.5037607E+00 (-1/4)Del**2(Rho)) -0.1259402E+00 Diamond 0.7444806E+00 Metallicity 0.3607785E+01 Ellipticity 0.1632548E-01 Gb(Abramov) 0.1596876E+00 Vb(Abramov) -0.1934351E+00 Hb(Abramov) -0.3374745E-01 Ex_ueg -0.4030260E-01 Ec_ueg -0.6113179E-02 Delta_ex -0.5079198E-01 Delta_ec 0.1416985E-01 Delta_et -0.1808893E+00 Pxc 0.6592741E+01 Qxc -0.3584510E+01 3,-1 120 3 -1 3.009626 -0.851054 1.893127 Rho 0.1322205E+00 |GRAD(Rho)| 0.1599435E-15 GRAD(Rho)x 0.1362029E-15 GRAD(Rho)y 0.8139648E-16 GRAD(Rho)z 0.2013228E-16 Laplacian 0.5096846E+00 (-1/4)Del**2(Rho)) -0.1274211E+00 Diamond 0.8914980E+00 Metallicity 0.4639556E+01 Ellipticity 0.2765865E-01 Gb(Abramov) 0.1834770E+00 Vb(Abramov) -0.2395329E+00 Hb(Abramov) -0.5605587E-01 Ex_ueg -0.4974890E-01 Ec_ueg -0.7315280E-02 Delta_ex -0.5312345E-01 Delta_ec 0.1341784E-01 Delta_et -0.1754344E+00 Pxc 0.6800683E+01 Qxc -0.3959165E+01 3,-1 121 3 -1 3.422244 0.112425 3.042545 Rho 0.2468065E+00 |GRAD(Rho)| 0.3368466E-15 GRAD(Rho)x 0.2837357E-15 GRAD(Rho)y 0.2690177E-16 GRAD(Rho)z 0.1795439E-15 Laplacian 0.8936272E+00 (-1/4)Del**2(Rho)) -0.2234068E+00 Diamond 0.3260744E+01 Metallicity 0.7488322E+01 Ellipticity 0.1927935E-02 Gb(Abramov) 0.4277616E+00 Vb(Abramov) -0.6321163E+00 Hb(Abramov) -0.2043548E+00 Ex_ueg -0.1143389E+00 Ec_ueg -0.1491090E-01 Delta_ex -0.1087202E+00 Delta_ec 0.1950390E-01 Delta_et -0.2700576E+00 Pxc 0.7668142E+01 Qxc -0.5574283E+01 3,-1 122 3 -1 3.468796 0.119911 -3.106815 Rho 0.2225053E+00 |GRAD(Rho)| 0.1882297E-14 GRAD(Rho)x -0.1315029E-14 GRAD(Rho)y 0.4598644E-15 GRAD(Rho)z 0.1265806E-14 Laplacian 0.8320131E+00 (-1/4)Del**2(Rho)) -0.2080033E+00 Diamond 0.2667473E+01 Metallicity 0.6766806E+01 Ellipticity 0.1363769E-02 Gb(Abramov) 0.3732551E+00 Vb(Abramov) -0.5385070E+00 Hb(Abramov) -0.1652519E+00 Ex_ueg -0.9958004E-01 Ec_ueg -0.1323815E-01 Delta_ex -0.9845315E-01 Delta_ec 0.1859021E-01 Delta_et -0.2558517E+00 Pxc 0.7522204E+01 Qxc -0.5295969E+01 3,-1 123 3 -1 2.939128 0.659630 1.728083 Rho 0.1868059E+00 |GRAD(Rho)| 0.4239379E-13 GRAD(Rho)x -0.9657829E-14 GRAD(Rho)y -0.2704260E-13 GRAD(Rho)z 0.3118745E-13 Laplacian 0.7714192E+00 (-1/4)Del**2(Rho)) -0.1928548E+00 Diamond 0.2012553E+01 Metallicity 0.5453060E+01 Ellipticity 0.2549761E-01 Gb(Abramov) 0.3038447E+00 Vb(Abramov) -0.4148345E+00 Hb(Abramov) -0.1109899E+00 Ex_ueg -0.7886890E-01 Ec_ueg -0.1083995E-01 Delta_ex -0.8733806E-01 Delta_ec 0.1820543E-01 Delta_et -0.2478399E+00 Pxc 0.7275763E+01 Qxc -0.4797364E+01 3,-1 124 3 -1 3.245197 1.096961 -1.917248 Rho 0.1730280E+00 |GRAD(Rho)| 0.5134595E-16 GRAD(Rho)x -0.3342053E-16 GRAD(Rho)y -0.3317659E-16 GRAD(Rho)z 0.2046432E-16 Laplacian 0.6623781E+00 (-1/4)Del**2(Rho)) -0.1655945E+00 Diamond 0.1623582E+01 Metallicity 0.5589434E+01 Ellipticity 0.2948601E-01 Gb(Abramov) 0.2646596E+00 Vb(Abramov) -0.3637247E+00 Hb(Abramov) -0.9906510E-01 Ex_ueg -0.7120988E-01 Ec_ueg -0.9933590E-02 Delta_ex -0.7394708E-01 Delta_ec 0.1665023E-01 Delta_et -0.2269329E+00 Pxc 0.7168594E+01 Qxc -0.4441205E+01 3,-1 125 3 -1 2.823525 1.957483 0.545538 Rho 0.9127204E-01 |GRAD(Rho)| 0.7505186E-16 GRAD(Rho)x -0.4253799E-16 GRAD(Rho)y -0.9215718E-17 GRAD(Rho)z -0.6114223E-16 Laplacian 0.3983304E+00 (-1/4)Del**2(Rho)) -0.9958259E-01 Diamond 0.4652004E+00 Metallicity 0.3200855E+01 Ellipticity 0.4977447E-01 Gb(Abramov) 0.1195133E+00 Vb(Abramov) -0.1394440E+00 Hb(Abramov) -0.1993071E-01 Ex_ueg -0.3035070E-01 Ec_ueg -0.4799449E-02 Delta_ex -0.3842213E-01 Delta_ec 0.1207225E-01 Delta_et -0.1479667E+00 Pxc 0.6323789E+01 Qxc -0.3182682E+01 3,-1 126 3 -1 0.425239 -0.483334 0.436730 Rho 0.1739712E+00 |GRAD(Rho)| 0.2472635E-15 GRAD(Rho)x 0.1040834E-15 GRAD(Rho)y 0.5030698E-16 GRAD(Rho)z -0.2185752E-15 Laplacian 0.4531388E+00 (-1/4)Del**2(Rho)) -0.1132847E+00 Diamond 0.1118318E+01 Metallicity 0.8244752E+01 Ellipticity 0.8654416E-02 Gb(Abramov) 0.2311905E+00 Vb(Abramov) -0.3490963E+00 Hb(Abramov) -0.1179058E+00 Ex_ueg -0.7172792E-01 Ec_ueg -0.9995290E-02 Delta_ex -0.5065918E-01 Delta_ec 0.1137958E-01 Delta_et -0.1552120E+00 Pxc 0.7176172E+01 Qxc -0.4451761E+01 3,-1 127 3 -1 0.118530 3.056815 3.472740 Rho 0.2261134E+00 |GRAD(Rho)| 0.4829501E-15 GRAD(Rho)x -0.1083389E-15 GRAD(Rho)y -0.2466560E-15 GRAD(Rho)z -0.4008295E-15 Laplacian 0.8245968E+00 (-1/4)Del**2(Rho)) -0.2061492E+00 Diamond 0.2712611E+01 Metallicity 0.7013186E+01 Ellipticity 0.3010847E-02 Gb(Abramov) 0.3783932E+00 Vb(Abramov) -0.5506373E+00 Hb(Abramov) -0.1722440E+00 Ex_ueg -0.1017388E+00 Ec_ueg -0.1348446E-01 Delta_ex -0.9808334E-01 Delta_ec 0.1851661E-01 Delta_et -0.2557669E+00 Pxc 0.7544897E+01 Qxc -0.5297046E+01 3,-1 128 3 -1 2.888645 -3.269384 -0.104386 Rho 0.2472176E+00 |GRAD(Rho)| 0.2600843E-15 GRAD(Rho)x 0.1297790E-15 GRAD(Rho)y -0.2249720E-15 GRAD(Rho)z 0.1374226E-16 Laplacian 0.9240384E+00 (-1/4)Del**2(Rho)) -0.2310096E+00 Diamond 0.3347988E+01 Metallicity 0.7261988E+01 Ellipticity 0.4999146E-02 Gb(Abramov) 0.4336045E+00 Vb(Abramov) -0.6361995E+00 Hb(Abramov) -0.2025949E+00 Ex_ueg -0.1145929E+00 Ec_ueg -0.1493947E-01 Delta_ex -0.1123132E+00 Delta_ec 0.1987903E-01 Delta_et -0.2739812E+00 Pxc 0.7670477E+01 Qxc -0.5649833E+01 3,-1 129 3 -1 -0.186404 2.975457 -3.294432 Rho 0.2456752E+00 |GRAD(Rho)| 0.7334346E-14 GRAD(Rho)x 0.2535380E-14 GRAD(Rho)y 0.6750243E-14 GRAD(Rho)z -0.1341158E-14 Laplacian 0.9090244E+00 (-1/4)Del**2(Rho)) -0.2272561E+00 Diamond 0.3278762E+01 Metallicity 0.7305328E+01 Ellipticity 0.3910991E-02 Gb(Abramov) 0.4282008E+00 Vb(Abramov) -0.6291455E+00 Hb(Abramov) -0.2009447E+00 Ex_ueg -0.1136406E+00 Ec_ueg -0.1483230E-01 Delta_ex -0.1103579E+00 Delta_ec 0.1968437E-01 Delta_et -0.2716892E+00 Pxc 0.7661694E+01 Qxc -0.5606370E+01 3,-1 130 3 -1 1.497223 -2.800665 -0.499843 Rho 0.1540022E+00 |GRAD(Rho)| 0.2033060E-14 GRAD(Rho)x 0.1620123E-14 GRAD(Rho)y 0.2520567E-15 GRAD(Rho)z 0.1202082E-14 Laplacian 0.5939534E+00 (-1/4)Del**2(Rho)) -0.1484884E+00 Diamond 0.1262317E+01 Metallicity 0.5133405E+01 Ellipticity 0.8244367E-01 Gb(Abramov) 0.2260340E+00 Vb(Abramov) -0.3035797E+00 Hb(Abramov) -0.7754568E-01 Ex_ueg -0.6096597E-01 Ec_ueg -0.8700200E-02 Delta_ex -0.6439223E-01 Delta_ec 0.1531469E-01 Delta_et -0.2054274E+00 Pxc 0.7007421E+01 Qxc -0.4204605E+01 3,-1 131 3 -1 3.065959 2.220092 -0.827220 Rho 0.1025627E+00 |GRAD(Rho)| 0.4029662E-15 GRAD(Rho)x 0.1125063E-15 GRAD(Rho)y -0.2908847E-15 GRAD(Rho)z -0.2551670E-15 Laplacian 0.4301716E+00 (-1/4)Del**2(Rho)) -0.1075429E+00 Diamond 0.5658706E+00 Metallicity 0.3599871E+01 Ellipticity 0.3259727E-01 Gb(Abramov) 0.1362187E+00 Vb(Abramov) -0.1648945E+00 Hb(Abramov) -0.2867580E-01 Ex_ueg -0.3545718E-01 Ec_ueg -0.5480549E-02 Delta_ex -0.4240562E-01 Delta_ec 0.1234983E-01 Delta_et -0.1547142E+00 Pxc 0.6469639E+01 Qxc -0.3433701E+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 82 79 100 98 87 128 95 74 94 129 97 101 75 127 96 102 77 84 72 116 130 114 115 118 106 125 109 131 110 54 63 62 50 66 51 53 60 55 61 48 117 121 123 112 120 99 91 119 122 124 113 126 83 68 78 80 89 85 57 73 92 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 17 23 28 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 36 42 43 44 36 36 43 42 44 2.522662 1.852068 1.809002 1.853464 1.736564 1.731956 2.353738 1.944102 1.952082 1.734417 1.973157 1.925086 2.550671 1.767947 2.015421 1.964398 2.058089 2.037864 2.302495 1.886023 1.916540 1.942770 2.103035 1.767304 2.566849 2.098704 1.935220 2.065862 1.998927 1.773022 2.403930 1.954224 1.992265 1.878346 2.338549 1.934863 2.075172 1.919302 1.894040 1.733273 2.455242 1.733346 1.828457 1.868940 1.976911 2.153139 2.402787 2.012250 1.773227 1.865913 1.951685 1.727294 1.692427 1.895114 1.802491 1.732158 1.715628 1.712915 0.997909 0.992594 1.005381 2.524236 1.852230 1.809276 1.853900 1.736568 1.731976 2.355185 1.946003 1.952285 1.734425 1.973819 1.925704 2.552118 1.767951 2.015721 1.964553 2.058520 2.038450 2.303846 1.886202 1.918238 1.943492 2.103845 1.767307 2.568339 2.098905 1.935428 2.066498 1.999375 1.773026 2.405851 1.954447 1.992776 1.878506 2.340232 1.936790 2.075330 1.919828 1.894615 1.733280 2.456714 1.733357 1.828749 1.869165 1.977605 2.154230 2.404971 2.012468 1.773234 1.866045 1.952141 1.727342 1.692432 1.904537 1.810976 1.739553 1.715654 1.712936 0.998026 0.992722 1.005500 29 24 23 22 20 22 27 26 24 21 24 25 29 25 24 27 27 24 27 25 24 26 26 28 29 25 26 25 26 23 27 25 24 26 27 25 25 24 26 22 29 23 23 25 24 27 27 25 23 25 25 23 24 28 25 26 24 20 21 22 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Ta W Ta Ta O O W W 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 H H H 2.5031 -0.7565 2.4743 2.2675 2.4915 2.2519 2.3012 -0.8764 -0.8903 2.4698 2.4767 2.2955 -1.1066 -0.9233 -1.1073 -1.1159 -0.7721 -1.0020 -0.7727 -0.9405 -0.8780 -0.9681 -0.7762 -0.9919 -1.0200 -0.7742 -1.0068 -0.7603 -0.9791 -0.8893 -0.9955 -0.9908 -0.9339 -1.0014 -0.9779 2.3480 -0.7653 -1.0017 -0.9643 -0.9908 -0.7892 0.2770 0.2788 0.2829 2.0695 1.9705 2.1160 2.1099 2.1102 2.1119 2.0905 1.9523 1.9516 2.1132 2.1034 2.0924 1.9309 1.9652 1.9329 1.9330 1.8752 1.9280 1.9704 1.9386 1.9522 1.9333 1.8744 1.9290 1.9235 1.9676 1.9257 1.8784 1.9435 1.9516 1.9416 1.9402 1.9544 1.9375 1.9417 0.8688 1.9681 1.9409 1.9457 1.9395 1.9689 0.5789 0.5696 0.5592 6.0906 4.7492 6.0993 6.0696 6.0913 6.0728 6.0506 4.8939 4.9089 6.0959 6.0923 6.0512 5.1392 4.9214 5.1391 5.1470 4.8667 5.0478 4.7656 4.9708 4.8957 5.0051 4.8718 5.0341 5.0717 4.7704 5.0557 4.8506 5.0045 4.9079 5.0226 5.0196 4.9428 5.0339 5.0074 1.2187 4.7607 5.0296 4.9855 5.0221 4.7839 0.1441 0.1516 0.1579 3.3096 0.0368 3.2816 2.5197 3.2783 2.5306 2.5260 0.0302 0.0298 3.2925 3.2990 2.5295 0.0365 0.0368 0.0353 0.0358 0.0302 0.0261 0.0366 0.0310 0.0300 0.0297 0.0301 0.0288 0.0249 0.0361 0.0254 0.0313 0.0311 0.0298 0.0313 0.0311 0.0367 0.0300 0.0289 10.5644 0.0365 0.0312 0.0332 0.0293 0.0365 0.0000 0.0000 0.0000 14.0272 0.0000 14.0289 14.0333 14.0287 14.0329 14.0317 0.0000 0.0000 14.0287 14.0286 14.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Ta W Ta Ta O O W W 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 H H H 2.444696 -0.786336 2.519447 2.369367 2.518835 2.360895 2.325538 -0.939335 -0.955115 2.515286 2.496493 2.322832 -1.102022 -0.787218 -1.108820 -1.107181 -0.617348 -0.988209 -0.800419 -0.945084 -0.940056 -0.971075 -0.619645 -0.975658 -1.015100 -0.807383 -1.018865 -0.607513 -0.946472 -0.953953 -0.978757 -0.966682 -0.907883 -0.984309 -0.963786 2.302607 -0.798288 -0.981682 -0.938974 -0.973504 -0.821294 0.044235 0.042673 0.045059 1.924479 -0.660268 1.955466 1.861317 1.954092 1.859690 1.851595 -0.851355 -0.864044 1.960856 1.940744 1.856047 -0.773484 -0.559835 -0.780646 -0.779422 -0.764855 -0.747476 -0.687976 -0.733672 -0.852430 -0.738016 -0.779550 -0.734785 -0.752172 -0.690196 -0.774266 -0.740780 -0.763656 -0.861791 -0.831663 -0.788896 -0.753658 -0.803404 -0.793000 1.658475 -0.674095 -0.834804 -0.766621 -0.799305 -0.699945 0.275061 0.271019 0.267228 2.013610 -0.640192 2.073365 1.965948 2.062130 1.963109 1.989939 -0.825170 -0.866110 2.067448 2.032872 1.987508 -0.831645 -0.572461 -0.846341 -0.840123 -0.810631 -0.850978 -0.653265 -0.796281 -0.827059 -0.810163 -0.828425 -0.831159 -0.861300 -0.670342 -0.868291 -0.802410 -0.833377 -0.862081 -0.860895 -0.839232 -0.767088 -0.859419 -0.851730 1.639298 -0.657918 -0.868733 -0.806122 -0.863392 -0.689777 0.328918 0.324080 0.343887 -13.91880505 -22.51261314 -11.33149977 28.79155730 2.29178771 15.43241805 33.68858885 -7.14598865 10.88372836 4.85420094 -304.5857 334.1685 -55.5739 -325.7486 -20.0896 -371.8293 Jun19-2024 18:40:07 Nodes: 1 Procs: 1 Jun19-2024 18:40:11 Nodes: 1 Procs: 1 0 Jun19-2024 18:40:19 Nodes: 1 Procs: 1 Jun19-2024 18:40:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 18:40:24 Nodes: 1 Procs: 1 Jun19-2024 18:40:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:40:31 Nodes: 1 Procs: 1 Jun19-2024 18:40:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 18:40:36 Nodes: 1 Procs: 1 Jun19-2024 18:40:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 18:40:45 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -13.11652765 -13.44501073 -13.42026136 -13.40236355 -13.51591120 -13.57316284 -13.59601133 -13.60245920 -13.61061467 -13.61322288 -13.61599838 -13.62178814 -13.62342183 -13.62795050 -13.61175248 -13.62803003 -13.63148539 -13.63633379 -13.63852674 -13.61445150 -13.64172550 -13.64720133 -13.64974059 -13.65446325 -13.64377054 -13.65300227 -13.65814983 -13.65908728 -13.66045088 -13.65618598 -13.66145778 -13.66245489 -13.66323313 -13.66358904 -13.66377847 -13.66392398 -13.66402463 -13.66412507 -13.66419608 -13.66426859 -13.66432319 -13.66434717 -13.66438865 -13.66442000 -13.66444175 -13.66445638 -13.66446134 -13.66446546 -13.66447007 -13.66447354 -13.66447667 GEOMETRY CONVERGED