ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.05 2.45 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 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 1.87 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 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.60 0.05 1.99 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.08 3.18 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 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:00 Hydrogen (TZP) c5-1 c5-1 c5-1 c5-1 c5-1 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.36 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 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:00 Nodes: 1 Procs: 1 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:20 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2009.7611999999976 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-0.3236584E-16 GRAD(Rho)z 0.6441341E-17 Laplacian 0.4892291E-01 (-1/4)Del**2(Rho)) -0.1223073E-01 Diamond 0.2027684E-02 Metallicity 0.9166543E+00 Ellipticity -0.1521037E+01 Gb(Abramov) 0.1002238E-01 Vb(Abramov) -0.7814025E-02 Hb(Abramov) 0.2208351E-02 Ex_ueg -0.2085141E-02 Ec_ueg -0.4710265E-03 Delta_ex -0.2421047E-02 Delta_ec 0.6408266E-03 Delta_et -0.4824789E-02 Pxc 0.4426802E+01 Qxc -0.3778007E+01 3,+1 51 3 -1 -1.709126 -0.046303 -1.629941 Rho 0.6304818E-02 |GRAD(Rho)| 0.3688821E-14 GRAD(Rho)x 0.3427276E-14 GRAD(Rho)y -0.1349997E-14 GRAD(Rho)z -0.1967035E-15 Laplacian 0.2309822E-01 (-1/4)Del**2(Rho)) -0.5774555E-02 Diamond 0.7733338E-03 Metallicity 0.6419319E+00 Ellipticity 0.1225676E+01 Gb(Abramov) 0.4467515E-02 Vb(Abramov) -0.3160475E-02 Hb(Abramov) 0.1307040E-02 Ex_ueg -0.8602311E-03 Ec_ueg -0.2034895E-03 Delta_ex -0.1227458E-02 Delta_ec 0.7729678E-03 Delta_et -0.4482010E-02 Pxc 0.4227398E+01 Qxc -0.1587981E+01 3,-1 52 3 -1 -1.714533 -0.000210 1.653408 Rho 0.6124932E-02 |GRAD(Rho)| 0.2434290E-17 GRAD(Rho)x 0.2289002E-17 GRAD(Rho)y -0.7854344E-18 GRAD(Rho)z 0.2633045E-18 Laplacian 0.2230296E-01 (-1/4)Del**2(Rho)) -0.5575741E-02 Diamond 0.7257388E-03 Metallicity 0.6335088E+00 Ellipticity 0.8293752E+00 Gb(Abramov) 0.4305874E-02 Vb(Abramov) -0.3036007E-02 Hb(Abramov) 0.1269867E-02 Ex_ueg -0.8276627E-03 Ec_ueg -0.1956398E-03 Delta_ex -0.1183876E-02 Delta_ec 0.7559135E-03 Delta_et -0.4341580E-02 Pxc 0.4230543E+01 Qxc -0.1566153E+01 3,-1 53 3 -1 -1.961183 0.947942 -2.334282 Rho 0.8010649E-02 |GRAD(Rho)| 0.3225997E-15 GRAD(Rho)x 0.2960708E-15 GRAD(Rho)y -0.4522357E-16 GRAD(Rho)z -0.1198646E-15 Laplacian 0.3170790E-01 (-1/4)Del**2(Rho)) -0.7926974E-02 Diamond 0.1688518E-02 Metallicity 0.6969879E+00 Ellipticity 0.2487053E+00 Gb(Abramov) 0.6205483E-02 Vb(Abramov) -0.4483993E-02 Hb(Abramov) 0.1721491E-02 Ex_ueg -0.1183792E-02 Ec_ueg -0.2786885E-03 Delta_ex -0.1877616E-02 Delta_ec 0.1258172E-02 Delta_et -0.7770215E-02 Pxc 0.4247723E+01 Qxc -0.1492336E+01 3,-1 54 3 +1 -1.878411 0.381496 -1.721101 Rho 0.5876305E-02 |GRAD(Rho)| 0.5163784E-17 GRAD(Rho)x 0.2267546E-17 GRAD(Rho)y 0.4606058E-17 GRAD(Rho)z -0.5541964E-18 Laplacian 0.2186726E-01 (-1/4)Del**2(Rho)) -0.5466815E-02 Diamond 0.4720859E-03 Metallicity 0.6030121E+00 Ellipticity -0.1818695E+01 Gb(Abramov) 0.4193969E-02 Vb(Abramov) -0.2921124E-02 Hb(Abramov) 0.1272846E-02 Ex_ueg -0.7831727E-03 Ec_ueg -0.1848166E-03 Delta_ex -0.1001086E-02 Delta_ec 0.4726082E-03 Delta_et -0.2779451E-02 Pxc 0.4237568E+01 Qxc -0.2118215E+01 3,+1 55 3 +1 -1.855591 0.363378 1.722838 Rho 0.5862737E-02 |GRAD(Rho)| 0.1503358E-16 GRAD(Rho)x -0.3449617E-18 GRAD(Rho)y 0.1764585E-17 GRAD(Rho)z -0.1492567E-16 Laplacian 0.2159868E-01 (-1/4)Del**2(Rho)) -0.5399671E-02 Diamond 0.4787038E-03 Metallicity 0.6081629E+00 Ellipticity -0.1944995E+01 Gb(Abramov) 0.4147094E-02 Vb(Abramov) -0.2894517E-02 Hb(Abramov) 0.1252577E-02 Ex_ueg -0.7807625E-03 Ec_ueg -0.1842268E-03 Delta_ex -0.9986995E-03 Delta_ec 0.4853995E-03 Delta_et -0.2842070E-02 Pxc 0.4238052E+01 Qxc -0.2057480E+01 3,+1 56 3 -1 -1.948916 0.984470 2.360717 Rho 0.8441714E-02 |GRAD(Rho)| 0.1419834E-16 GRAD(Rho)x 0.1460409E-18 GRAD(Rho)y -0.1355086E-16 GRAD(Rho)z 0.4236236E-17 Laplacian 0.3341705E-01 (-1/4)Del**2(Rho)) -0.8354262E-02 Diamond 0.1924734E-02 Metallicity 0.7217102E+00 Ellipticity 0.2433467E+00 Gb(Abramov) 0.6574400E-02 Vb(Abramov) -0.4794539E-02 Hb(Abramov) 0.1779861E-02 Ex_ueg -0.1269480E-02 Ec_ueg -0.2979036E-03 Delta_ex -0.2005736E-02 Delta_ec 0.1338426E-02 Delta_et -0.8395132E-02 Pxc 0.4261380E+01 Qxc -0.1498578E+01 3,-1 57 3 +1 -1.514323 1.156669 2.480804 Rho 0.7534587E-02 |GRAD(Rho)| 0.3273294E-17 GRAD(Rho)x -0.4793082E-18 GRAD(Rho)y -0.3228034E-17 GRAD(Rho)z 0.2539994E-18 Laplacian 0.3368691E-01 (-1/4)Del**2(Rho)) -0.8421728E-02 Diamond 0.9730488E-03 Metallicity 0.5923582E+00 Ellipticity -0.1526394E+01 Gb(Abramov) 0.6445932E-02 Vb(Abramov) -0.4470136E-02 Hb(Abramov) 0.1975796E-02 Ex_ueg -0.1090932E-02 Ec_ueg -0.2575657E-03 Delta_ex -0.1606884E-02 Delta_ec 0.6852514E-03 Delta_et -0.4348408E-02 Pxc 0.4235548E+01 Qxc -0.2344956E+01 3,+1 58 3 +3 -1.562950 2.059678 0.007090 Rho 0.6594904E-02 |GRAD(Rho)| 0.4152953E-17 GRAD(Rho)x 0.4080532E-17 GRAD(Rho)y 0.5504411E-18 GRAD(Rho)z -0.5415607E-18 Laplacian 0.2814955E-01 (-1/4)Del**2(Rho)) -0.7037386E-02 Diamond 0.4021417E-03 Metallicity 0.5677484E+00 Ellipticity -0.6861124E+00 Gb(Abramov) 0.5357502E-02 Vb(Abramov) -0.3677617E-02 Hb(Abramov) 0.1679885E-02 Ex_ueg -0.9134042E-03 Ec_ueg -0.2161807E-03 Delta_ex -0.1124540E-02 Delta_ec 0.2553210E-03 Delta_et -0.1751191E-02 Pxc 0.4225188E+01 Qxc -0.4404417E+01 3,+3 59 3 -1 -1.374299 2.651626 -1.609592 Rho 0.1466612E+00 |GRAD(Rho)| 0.3682353E-12 GRAD(Rho)x 0.3294123E-12 GRAD(Rho)y 0.1630359E-12 GRAD(Rho)z -0.2245202E-13 Laplacian 0.5669133E+00 (-1/4)Del**2(Rho)) -0.1417283E+00 Diamond 0.1132496E+01 Metallicity 0.4957796E+01 Ellipticity 0.9486298E-01 Gb(Abramov) 0.2115955E+00 Vb(Abramov) -0.2814628E+00 Hb(Abramov) -0.6986723E-01 Ex_ueg -0.5712226E-01 Ec_ueg -0.8230127E-02 Delta_ex -0.6069240E-01 Delta_ec 0.1472621E-01 Delta_et -0.1959982E+00 Pxc 0.6940630E+01 Qxc -0.4121386E+01 3,-1 60 3 +1 0.531044 -1.761454 -0.025931 Rho 0.7631790E-02 |GRAD(Rho)| 0.3837813E-17 GRAD(Rho)x -0.2725581E-17 GRAD(Rho)y 0.2257743E-17 GRAD(Rho)z -0.1484120E-17 Laplacian 0.3028942E-01 (-1/4)Del**2(Rho)) -0.7572354E-02 Diamond 0.6833153E-03 Metallicity 0.6730277E+00 Ellipticity -0.1371952E+01 Gb(Abramov) 0.5897637E-02 Vb(Abramov) -0.4222920E-02 Hb(Abramov) 0.1674717E-02 Ex_ueg -0.1109738E-02 Ec_ueg -0.2618702E-03 Delta_ex -0.1339793E-02 Delta_ec 0.4209434E-03 Delta_et -0.2794212E-02 Pxc 0.4237739E+01 Qxc -0.3182834E+01 3,+1 61 3 +1 -1.562468 1.106067 -2.447081 Rho 0.7353389E-02 |GRAD(Rho)| 0.7833061E-16 GRAD(Rho)x 0.7278177E-16 GRAD(Rho)y 0.3069766E-17 GRAD(Rho)z -0.2879366E-16 Laplacian 0.3233389E-01 (-1/4)Del**2(Rho)) -0.8083472E-02 Diamond 0.9374436E-03 Metallicity 0.5926084E+00 Ellipticity -0.1597397E+01 Gb(Abramov) 0.6187370E-02 Vb(Abramov) -0.4291269E-02 Hb(Abramov) 0.1896102E-02 Ex_ueg -0.1056092E-02 Ec_ueg -0.2495534E-03 Delta_ex -0.1552427E-02 Delta_ec 0.6911938E-03 Delta_et -0.4336682E-02 Pxc 0.4231929E+01 Qxc -0.2246009E+01 3,+1 62 3 +3 -1.111604 0.696278 1.744740 Rho 0.4554336E-02 |GRAD(Rho)| 0.8288708E-16 GRAD(Rho)x -0.4290155E-16 GRAD(Rho)y 0.6970183E-16 GRAD(Rho)z 0.1309121E-16 Laplacian 0.1765623E-01 (-1/4)Del**2(Rho)) -0.4414058E-02 Diamond 0.1225309E-03 Metallicity 0.4883788E+00 Ellipticity -0.4461230E+00 Gb(Abramov) 0.3301994E-02 Vb(Abramov) -0.2189930E-02 Hb(Abramov) 0.1112064E-02 Ex_ueg -0.5575516E-03 Ec_ueg -0.1277847E-03 Delta_ex -0.6091962E-03 Delta_ec 0.1041024E-03 Delta_et -0.7340958E-03 Pxc 0.4363210E+01 Qxc -0.5851892E+01 3,+3 63 3 +1 0.060036 0.902030 1.550394 Rho 0.8878882E-02 |GRAD(Rho)| 0.7661017E-15 GRAD(Rho)x -0.8992621E-16 GRAD(Rho)y 0.7608052E-15 GRAD(Rho)z -0.7398370E-18 Laplacian 0.3483837E-01 (-1/4)Del**2(Rho)) -0.8709593E-02 Diamond 0.9346338E-03 Metallicity 0.7530418E+00 Ellipticity -0.1405215E+01 Gb(Abramov) 0.6899510E-02 Vb(Abramov) -0.5089427E-02 Hb(Abramov) 0.1810083E-02 Ex_ueg -0.1357884E-02 Ec_ueg -0.3174753E-03 Delta_ex -0.1587580E-02 Delta_ec 0.4600568E-03 Delta_et -0.3194619E-02 Pxc 0.4277134E+01 Qxc -0.3450835E+01 3,+1 64 3 +1 1.608260 -1.337056 -1.717186 Rho 0.2001465E-01 |GRAD(Rho)| 0.1215594E-16 GRAD(Rho)x 0.1061992E-17 GRAD(Rho)y 0.1102585E-16 GRAD(Rho)z -0.5006957E-17 Laplacian 0.7494258E-01 (-1/4)Del**2(Rho)) -0.1873564E-01 Diamond 0.7131420E-02 Metallicity 0.1356639E+01 Ellipticity -0.3036511E+01 Gb(Abramov) 0.1672668E-01 Vb(Abramov) -0.1471772E-01 Hb(Abramov) 0.2008963E-02 Ex_ueg -0.4013429E-02 Ec_ueg -0.8411433E-03 Delta_ex -0.4381396E-02 Delta_ec 0.1248938E-02 Delta_et -0.1044010E-01 Pxc 0.4771398E+01 Qxc -0.3508097E+01 3,+1 65 3 -1 1.483291 -2.717733 1.958328 Rho 0.9608002E-01 |GRAD(Rho)| 0.2866115E-15 GRAD(Rho)x 0.2775287E-15 GRAD(Rho)y 0.6917549E-16 GRAD(Rho)z 0.1840560E-16 Laplacian 0.3860485E+00 (-1/4)Del**2(Rho)) -0.9651214E-01 Diamond 0.4545988E+00 Metallicity 0.3597712E+01 Ellipticity 0.3539456E-03 Gb(Abramov) 0.1222119E+00 Vb(Abramov) -0.1479117E+00 Hb(Abramov) -0.2569976E-01 Ex_ueg -0.3250093E-01 Ec_ueg -0.5088211E-02 Delta_ex -0.3722107E-01 Delta_ec 0.1076573E-01 Delta_et -0.1325545E+00 Pxc 0.6387497E+01 Qxc -0.3457366E+01 3,-1 66 3 -1 -0.329981 -3.116694 -1.588034 Rho 0.1358943E+00 |GRAD(Rho)| 0.3923311E-12 GRAD(Rho)x 0.3606788E-12 GRAD(Rho)y -0.1610844E-13 GRAD(Rho)z -0.1535416E-12 Laplacian 0.5011387E+00 (-1/4)Del**2(Rho)) -0.1252847E+00 Diamond 0.9090542E+00 Metallicity 0.4939208E+01 Ellipticity 0.1092763E+00 Gb(Abramov) 0.1866576E+00 Vb(Abramov) -0.2480306E+00 Hb(Abramov) -0.6137295E-01 Ex_ueg -0.5160044E-01 Ec_ueg -0.7546756E-02 Delta_ex -0.5261591E-01 Delta_ec 0.1317046E-01 Delta_et -0.1730786E+00 Pxc 0.6837433E+01 Qxc -0.3994993E+01 3,-1 67 3 +1 -0.429029 -3.165388 0.007942 Rho 0.1508385E-01 |GRAD(Rho)| 0.8564953E-15 GRAD(Rho)x 0.6205276E-15 GRAD(Rho)y 0.5855384E-15 GRAD(Rho)z 0.7532918E-16 Laplacian 0.7078498E-01 (-1/4)Del**2(Rho)) -0.1769625E-01 Diamond 0.4001984E-02 Metallicity 0.8964491E+00 Ellipticity -0.1448365E+01 Gb(Abramov) 0.1444146E-01 Vb(Abramov) -0.1118668E-01 Hb(Abramov) 0.3254785E-02 Ex_ueg -0.2752546E-02 Ec_ueg -0.6037383E-03 Delta_ex -0.3722963E-02 Delta_ec 0.9638599E-03 Delta_et -0.7608297E-02 Pxc 0.4559171E+01 Qxc -0.3862556E+01 3,+1 68 3 -1 -1.299142 -3.092720 0.191165 Rho 0.4828398E-01 |GRAD(Rho)| 0.3788355E-13 GRAD(Rho)x 0.3073718E-13 GRAD(Rho)y -0.1211930E-13 GRAD(Rho)z -0.1853407E-13 Laplacian 0.1270722E+00 (-1/4)Del**2(Rho)) -0.3176805E-01 Diamond 0.9627476E-01 Metallicity 0.3471903E+01 Ellipticity 0.5701599E-02 Gb(Abramov) 0.3956130E-01 Vb(Abramov) -0.4735455E-01 Hb(Abramov) -0.7793250E-02 Ex_ueg -0.1298541E-01 Ec_ueg -0.2320240E-02 Delta_ex -0.1194159E-01 Delta_ec 0.6596428E-02 Delta_et -0.6964178E-01 Pxc 0.5596581E+01 Qxc -0.1810311E+01 3,-1 69 3 +1 -1.484936 -0.085648 -1.627168 Rho 0.6257392E-02 |GRAD(Rho)| 0.7187526E-17 GRAD(Rho)x 0.2171249E-17 GRAD(Rho)y 0.1901397E-17 GRAD(Rho)z 0.6582621E-17 Laplacian 0.2293407E-01 (-1/4)Del**2(Rho)) -0.5733519E-02 Diamond 0.6152939E-03 Metallicity 0.6384411E+00 Ellipticity -0.2959784E+01 Gb(Abramov) 0.4432431E-02 Vb(Abramov) -0.3131344E-02 Hb(Abramov) 0.1301087E-02 Ex_ueg -0.8516141E-03 Ec_ueg -0.2014184E-03 Delta_ex -0.1117254E-02 Delta_ec 0.5894973E-03 Delta_et -0.3475993E-02 Pxc 0.4228084E+01 Qxc -0.1895266E+01 3,+1 70 3 -1 -1.131506 0.002680 0.001381 Rho 0.1937631E+00 |GRAD(Rho)| 0.6719665E-14 GRAD(Rho)x -0.9714451E-15 GRAD(Rho)y 0.6310490E-14 GRAD(Rho)z 0.2094733E-14 Laplacian 0.5109720E+00 (-1/4)Del**2(Rho)) -0.1277430E+00 Diamond 0.1375225E+01 Metallicity 0.8749861E+01 Ellipticity 0.8434982E-02 Gb(Abramov) 0.2714509E+00 Vb(Abramov) -0.4151588E+00 Hb(Abramov) -0.1437079E+00 Ex_ueg -0.8280943E-01 Ec_ueg -0.1130173E-01 Delta_ex -0.5826567E-01 Delta_ec 0.1171628E-01 Delta_et -0.1592656E+00 Pxc 0.7327147E+01 Qxc -0.4973053E+01 3,-1 71 3 +1 -1.435948 -0.063785 1.647052 Rho 0.6036689E-02 |GRAD(Rho)| 0.3269918E-14 GRAD(Rho)x 0.2931233E-14 GRAD(Rho)y -0.5194038E-15 GRAD(Rho)z -0.1352943E-14 Laplacian 0.2207259E-01 (-1/4)Del**2(Rho)) -0.5518148E-02 Diamond 0.5508671E-03 Metallicity 0.6248241E+00 Ellipticity -0.2547707E+01 Gb(Abramov) 0.4253411E-02 Vb(Abramov) -0.2988673E-02 Hb(Abramov) 0.1264737E-02 Ex_ueg -0.8118020E-03 Ec_ueg -0.1917950E-03 Delta_ex -0.1057498E-02 Delta_ec 0.5501709E-03 Delta_et -0.3218567E-02 Pxc 0.4232655E+01 Qxc -0.1922127E+01 3,+1 72 3 -1 -1.018716 -0.174063 3.402474 Rho 0.2291331E+00 |GRAD(Rho)| 0.7285990E-13 GRAD(Rho)x -0.2315769E-13 GRAD(Rho)y -0.1004404E-13 GRAD(Rho)z -0.6834767E-13 Laplacian 0.8875288E+00 (-1/4)Del**2(Rho)) -0.2218822E+00 Diamond 0.2931992E+01 Metallicity 0.6661577E+01 Ellipticity 0.1670009E-01 Gb(Abramov) 0.3942690E+00 Vb(Abramov) -0.5666558E+00 Hb(Abramov) -0.1723868E+00 Ex_ueg -0.1035545E+00 Ec_ueg -0.1369115E-01 Delta_ex -0.1057372E+00 Delta_ec 0.1950345E-01 Delta_et -0.2681099E+00 Pxc 0.7563605E+01 Qxc -0.5421461E+01 3,-1 73 3 +3 -1.170745 0.678366 -1.741197 Rho 0.4732487E-02 |GRAD(Rho)| 0.3269350E-17 GRAD(Rho)x 0.1322235E-17 GRAD(Rho)y 0.7731479E-18 GRAD(Rho)z -0.2888354E-17 Laplacian 0.1830871E-01 (-1/4)Del**2(Rho)) -0.4577178E-02 Diamond 0.1354996E-03 Metallicity 0.5020779E+00 Ellipticity -0.4692836E+00 Gb(Abramov) 0.3434469E-02 Vb(Abramov) -0.2291759E-02 Hb(Abramov) 0.1142709E-02 Ex_ueg -0.5868192E-03 Ec_ueg -0.1354189E-03 Delta_ex -0.6398900E-03 Delta_ec 0.1108290E-03 Delta_et -0.7813841E-03 Pxc 0.4333364E+01 Qxc -0.5773667E+01 3,+3 74 3 -1 -0.677321 3.833256 2.311777 Rho 0.2396078E+00 |GRAD(Rho)| 0.1415934E-14 GRAD(Rho)x -0.3308443E-15 GRAD(Rho)y 0.1164650E-14 GRAD(Rho)z 0.7341675E-15 Laplacian 0.8951926E+00 (-1/4)Del**2(Rho)) -0.2237982E+00 Diamond 0.3139657E+01 Metallicity 0.7115385E+01 Ellipticity 0.4461371E-02 Gb(Abramov) 0.4146004E+00 Vb(Abramov) -0.6054027E+00 Hb(Abramov) -0.1908023E+00 Ex_ueg -0.1099140E+00 Ec_ueg -0.1441201E-01 Delta_ex -0.1080037E+00 Delta_ec 0.1959315E-01 Delta_et -0.2705381E+00 Pxc 0.7626558E+01 Qxc -0.5512320E+01 3,-1 75 3 -1 -0.129564 2.341390 0.848927 Rho 0.5183171E-01 |GRAD(Rho)| 0.2374887E-12 GRAD(Rho)x -0.1364008E-12 GRAD(Rho)y -0.1669010E-12 GRAD(Rho)z -0.9969857E-13 Laplacian 0.2027806E+00 (-1/4)Del**2(Rho)) -0.5069515E-01 Diamond 0.1060672E+00 Metallicity 0.2448571E+01 Ellipticity 0.1339346E-01 Gb(Abramov) 0.5448521E-01 Vb(Abramov) -0.5827527E-01 Hb(Abramov) -0.3790059E-02 Ex_ueg -0.1427291E-01 Ec_ueg -0.2516371E-02 Delta_ex -0.1676621E-01 Delta_ec 0.5902475E-02 Delta_et -0.6278260E-01 Pxc 0.5672019E+01 Qxc -0.2840538E+01 3,-1 76 3 +1 1.399261 0.668524 0.876253 Rho 0.6284669E-02 |GRAD(Rho)| 0.1019262E-16 GRAD(Rho)x -0.9966521E-18 GRAD(Rho)y -0.8966575E-17 GRAD(Rho)z 0.4743076E-17 Laplacian 0.2445706E-01 (-1/4)Del**2(Rho)) -0.6114265E-02 Diamond 0.4450924E-03 Metallicity 0.6030401E+00 Ellipticity -0.1372392E+01 Gb(Abramov) 0.4690701E-02 Vb(Abramov) -0.3267137E-02 Hb(Abramov) 0.1423564E-02 Ex_ueg -0.8565675E-03 Ec_ueg -0.2026095E-03 Delta_ex -0.1045430E-02 Delta_ec 0.3659721E-03 Delta_et -0.2286623E-02 Pxc 0.4227678E+01 Qxc -0.2856583E+01 3,+1 77 3 +1 1.420254 0.701208 -0.901394 Rho 0.5902844E-02 |GRAD(Rho)| 0.3434230E-17 GRAD(Rho)x 0.7070643E-18 GRAD(Rho)y -0.5693354E-18 GRAD(Rho)z -0.3312077E-17 Laplacian 0.2262555E-01 (-1/4)Del**2(Rho)) -0.5656387E-02 Diamond 0.3835473E-03 Metallicity 0.5871956E+00 Ellipticity -0.1378343E+01 Gb(Abramov) 0.4324493E-02 Vb(Abramov) -0.2992598E-02 Hb(Abramov) 0.1331895E-02 Ex_ueg -0.7878921E-03 Ec_ueg -0.1859704E-03 Delta_ex -0.9565435E-03 Delta_ec 0.3456436E-03 Delta_et -0.2117968E-02 Pxc 0.4236654E+01 Qxc -0.2767427E+01 3,+1 78 3 +3 0.598349 3.280495 0.001470 Rho 0.1246595E-01 |GRAD(Rho)| 0.3372444E-11 GRAD(Rho)x 0.3182685E-11 GRAD(Rho)y -0.1115268E-11 GRAD(Rho)z 0.8536017E-14 Laplacian 0.5826163E-01 (-1/4)Del**2(Rho)) -0.1456541E-01 Diamond 0.1524381E-02 Metallicity 0.7926950E+00 Ellipticity -0.8530503E+00 Gb(Abramov) 0.1163459E-01 Vb(Abramov) -0.8703778E-02 Hb(Abramov) 0.2930815E-02 Ex_ueg -0.2134775E-02 Ec_ueg -0.4811213E-03 Delta_ex -0.2635855E-02 Delta_ec 0.2975164E-03 Delta_et -0.2596922E-02 Pxc 0.4437083E+01 Qxc -0.8859528E+01 3,+3 79 3 +1 0.625240 3.426763 0.000092 Rho 0.1250841E-01 |GRAD(Rho)| 0.1709785E-16 GRAD(Rho)x 0.3794166E-17 GRAD(Rho)y 0.5679884E-18 GRAD(Rho)z -0.1666188E-16 Laplacian 0.5928765E-01 (-1/4)Del**2(Rho)) -0.1482191E-01 Diamond 0.1957705E-02 Metallicity 0.7834039E+00 Ellipticity -0.1102308E+01 Gb(Abramov) 0.1181653E-01 Vb(Abramov) -0.8811153E-02 Hb(Abramov) 0.3005380E-02 Ex_ueg -0.2144476E-02 Ec_ueg -0.4830896E-03 Delta_ex -0.2794046E-02 Delta_ec 0.4975842E-03 Delta_et -0.3973303E-02 Pxc 0.4439086E+01 Qxc -0.5615222E+01 3,+1 80 3 -1 -1.364346 2.655516 1.628504 Rho 0.1474297E+00 |GRAD(Rho)| 0.7123887E-15 GRAD(Rho)x 0.1925814E-15 GRAD(Rho)y 0.6590729E-15 GRAD(Rho)z -0.1898235E-15 Laplacian 0.5690053E+00 (-1/4)Del**2(Rho)) -0.1422513E+00 Diamond 0.1144753E+01 Metallicity 0.4982782E+01 Ellipticity 0.9636165E-01 Gb(Abramov) 0.2129688E+00 Vb(Abramov) -0.2836862E+00 Hb(Abramov) -0.7071745E-01 Ex_ueg -0.5752170E-01 Ec_ueg -0.8279182E-02 Delta_ex -0.6100356E-01 Delta_ec 0.1477839E-01 Delta_et -0.1968807E+00 Pxc 0.6947752E+01 Qxc -0.4127888E+01 3,-1 81 3 -1 0.997967 -0.145362 -3.462413 Rho 0.8063122E-01 |GRAD(Rho)| 0.2921905E-15 GRAD(Rho)x -0.2896480E-15 GRAD(Rho)y 0.6190037E-17 GRAD(Rho)z -0.3796042E-16 Laplacian 0.3243444E+00 (-1/4)Del**2(Rho)) -0.8108610E-01 Diamond 0.3088188E+00 Metallicity 0.3197267E+01 Ellipticity 0.4763275E-02 Gb(Abramov) 0.9726638E-01 Vb(Abramov) -0.1134467E+00 Hb(Abramov) -0.1618028E-01 Ex_ueg -0.2572701E-01 Ec_ueg -0.4167563E-02 Delta_ex -0.3003582E-01 Delta_ec 0.9382722E-02 Delta_et -0.1113031E+00 Pxc 0.6173156E+01 Qxc -0.3201184E+01 3,-1 82 3 -1 -0.106966 -0.014816 -4.484632 Rho 0.2300227E+00 |GRAD(Rho)| 0.2416656E-15 GRAD(Rho)x 0.1209902E-16 GRAD(Rho)y 0.9562663E-16 GRAD(Rho)z -0.2216109E-15 Laplacian 0.8614931E+00 (-1/4)Del**2(Rho)) -0.2153733E+00 Diamond 0.2884319E+01 Metallicity 0.6907367E+01 Ellipticity 0.1940989E-01 Gb(Abramov) 0.3915259E+00 Vb(Abramov) -0.5676785E+00 Hb(Abramov) -0.1761526E+00 Ex_ueg -0.1040909E+00 Ec_ueg -0.1375214E-01 Delta_ex -0.1028801E+00 Delta_ec 0.1916160E-01 Delta_et -0.2645222E+00 Pxc 0.7569068E+01 Qxc -0.5369078E+01 3,-1 83 3 +3 1.325248 -1.359649 -2.613505 Rho 0.1136527E-01 |GRAD(Rho)| 0.2444609E-13 GRAD(Rho)x -0.1352427E-13 GRAD(Rho)y 0.9198176E-14 GRAD(Rho)z 0.1816863E-13 Laplacian 0.5157952E-01 (-1/4)Del**2(Rho)) -0.1289488E-01 Diamond 0.1058811E-02 Metallicity 0.7675425E+00 Ellipticity -0.6430818E+00 Gb(Abramov) 0.1024615E-01 Vb(Abramov) -0.7597416E-02 Hb(Abramov) 0.2648732E-02 Ex_ueg -0.1887230E-02 Ec_ueg -0.4303477E-03 Delta_ex -0.2232276E-02 Delta_ec 0.1926607E-03 Delta_et -0.1802226E-02 Pxc 0.4385362E+01 Qxc -0.1158657E+02 3,+3 84 3 +1 1.247181 -0.424306 2.343990 Rho 0.2422864E-01 |GRAD(Rho)| 0.5751765E-14 GRAD(Rho)x 0.1800958E-14 GRAD(Rho)y 0.6286378E-15 GRAD(Rho)z 0.5426248E-14 Laplacian 0.9621092E-01 (-1/4)Del**2(Rho)) -0.2405273E-01 Diamond 0.1354324E-01 Metallicity 0.1453016E+01 Ellipticity -0.9427860E+01 Gb(Abramov) 0.2185999E-01 Vb(Abramov) -0.1966725E-01 Hb(Abramov) 0.2192741E-02 Ex_ueg -0.5177941E-02 Ec_ueg -0.1049956E-02 Delta_ex -0.6102833E-02 Delta_ec 0.1934118E-02 Delta_et -0.1686564E-01 Pxc 0.4931578E+01 Qxc -0.3155357E+01 3,+1 85 3 -1 1.336607 2.080164 0.008346 Rho 0.3639908E-01 |GRAD(Rho)| 0.7223653E-13 GRAD(Rho)x 0.6435816E-13 GRAD(Rho)y 0.3269072E-13 GRAD(Rho)z -0.2731426E-14 Laplacian 0.1460505E+00 (-1/4)Del**2(Rho)) -0.3651262E-01 Diamond 0.4871937E-01 Metallicity 0.1886228E+01 Ellipticity 0.1679023E-01 Gb(Abramov) 0.3582027E-01 Vb(Abramov) -0.3512792E-01 Hb(Abramov) 0.6923506E-03 Ex_ueg -0.8909206E-02 Ec_ueg -0.1678163E-02 Delta_ex -0.1115041E-01 Delta_ec 0.4435943E-02 Delta_et -0.4297622E-01 Pxc 0.5308904E+01 Qxc -0.2513650E+01 3,-1 86 3 +1 0.036623 0.928697 -1.514557 Rho 0.9484610E-02 |GRAD(Rho)| 0.1578579E-16 GRAD(Rho)x -0.1504494E-16 GRAD(Rho)y -0.4130100E-17 GRAD(Rho)z -0.2404786E-17 Laplacian 0.3714553E-01 (-1/4)Del**2(Rho)) -0.9286383E-02 Diamond 0.1072360E-02 Metallicity 0.7883862E+00 Ellipticity -0.1414554E+01 Gb(Abramov) 0.7411132E-02 Vb(Abramov) -0.5535880E-02 Hb(Abramov) 0.1875252E-02 Ex_ueg -0.1482783E-02 Ec_ueg -0.3447317E-03 Delta_ex -0.1714535E-02 Delta_ec 0.4777174E-03 Delta_et -0.3383511E-02 Pxc 0.4301267E+01 Qxc -0.3589016E+01 3,+1 87 3 -1 -0.064077 0.779249 0.003792 Rho 0.1661945E+00 |GRAD(Rho)| 0.4843011E-15 GRAD(Rho)x 0.7285839E-16 GRAD(Rho)y 0.4787837E-15 GRAD(Rho)z 0.2331035E-17 Laplacian 0.4170144E+00 (-1/4)Del**2(Rho)) -0.1042536E+00 Diamond 0.9747654E+00 Metallicity 0.8301500E+01 Ellipticity 0.4357290E-02 Gb(Abramov) 0.2137459E+00 Vb(Abramov) -0.3232383E+00 Hb(Abramov) -0.1094923E+00 Ex_ueg -0.6748500E-01 Ec_ueg -0.9488131E-02 Delta_ex -0.4609889E-01 Delta_ec 0.1060447E-01 Delta_et -0.1438462E+00 Pxc 0.7112571E+01 Qxc -0.4347121E+01 3,-1 88 3 +3 1.155962 1.057751 1.626023 Rho 0.4048661E-02 |GRAD(Rho)| 0.8594998E-16 GRAD(Rho)x -0.3553422E-16 GRAD(Rho)y 0.1769143E-16 GRAD(Rho)z -0.7623472E-16 Laplacian 0.1659572E-01 (-1/4)Del**2(Rho)) -0.4148930E-02 Diamond 0.1199073E-03 Metallicity 0.4270409E+00 Ellipticity -0.2373766E+00 Gb(Abramov) 0.3061247E-02 Vb(Abramov) -0.1973564E-02 Hb(Abramov) 0.1087683E-02 Ex_ueg -0.4765776E-03 Ec_ueg -0.1062054E-03 Delta_ex -0.5816420E-03 Delta_ec 0.1457250E-03 Delta_et -0.8977920E-03 Pxc 0.4487321E+01 Qxc -0.3991366E+01 3,+3 89 3 -1 -0.661955 3.585209 -0.787329 Rho 0.1415283E+00 |GRAD(Rho)| 0.1542190E-12 GRAD(Rho)x -0.1477410E-12 GRAD(Rho)y -0.2579549E-13 GRAD(Rho)z -0.3592610E-13 Laplacian 0.5478114E+00 (-1/4)Del**2(Rho)) -0.1369529E+00 Diamond 0.1039226E+01 Metallicity 0.4834901E+01 Ellipticity 0.4244530E-01 Gb(Abramov) 0.2016608E+00 Vb(Abramov) -0.2663688E+00 Hb(Abramov) -0.6470796E-01 Ex_ueg -0.5447235E-01 Ec_ueg -0.7903428E-02 Delta_ex -0.5804091E-01 Delta_ec 0.1417588E-01 Delta_et -0.1872966E+00 Pxc 0.6892243E+01 Qxc -0.4094343E+01 3,-1 90 3 -1 -0.655167 3.581855 0.802095 Rho 0.1327486E+00 |GRAD(Rho)| 0.1848745E-12 GRAD(Rho)x -0.1738312E-12 GRAD(Rho)y 0.1062046E-13 GRAD(Rho)z -0.6203626E-13 Laplacian 0.5154673E+00 (-1/4)Del**2(Rho)) -0.1288668E+00 Diamond 0.9044175E+00 Metallicity 0.4618085E+01 Ellipticity 0.3755229E-01 Gb(Abramov) 0.1850975E+00 Vb(Abramov) -0.2413282E+00 Hb(Abramov) -0.5623070E-01 Ex_ueg -0.5001400E-01 Ec_ueg -0.7348498E-02 Delta_ex -0.5376003E-01 Delta_ec 0.1352525E-01 Delta_et -0.1768910E+00 Pxc 0.6806016E+01 Qxc -0.3974791E+01 3,-1 91 3 +1 1.050402 2.486124 -0.503268 Rho 0.2559799E-01 |GRAD(Rho)| 0.7946014E-16 GRAD(Rho)x 0.7741512E-16 GRAD(Rho)y 0.8663957E-17 GRAD(Rho)z 0.1567638E-16 Laplacian 0.9904395E-01 (-1/4)Del**2(Rho)) -0.2476099E-01 Diamond 0.1191152E-01 Metallicity 0.1546898E+01 Ellipticity -0.2489567E+01 Gb(Abramov) 0.2289111E-01 Vb(Abramov) -0.2102124E-01 Hb(Abramov) 0.1869876E-02 Ex_ueg -0.5571766E-02 Ec_ueg -0.1118869E-02 Delta_ex -0.6044257E-02 Delta_ec 0.1404346E-02 Delta_et -0.1252759E-01 Pxc 0.4979820E+01 Qxc -0.4303966E+01 3,+1 92 3 -1 -0.689202 3.827500 -2.298159 Rho 0.2396387E+00 |GRAD(Rho)| 0.1738887E-13 GRAD(Rho)x -0.1544294E-13 GRAD(Rho)y 0.2445960E-14 GRAD(Rho)z -0.7609581E-14 Laplacian 0.8948331E+00 (-1/4)Del**2(Rho)) -0.2237083E+00 Diamond 0.3138768E+01 Metallicity 0.7119771E+01 Ellipticity 0.3388924E-02 Gb(Abramov) 0.4145975E+00 Vb(Abramov) -0.6054866E+00 Hb(Abramov) -0.1908892E+00 Ex_ueg -0.1099329E+00 Ec_ueg -0.1441414E-01 Delta_ex -0.1079634E+00 Delta_ec 0.1958345E-01 Delta_et -0.2704002E+00 Pxc 0.7626739E+01 Qxc -0.5512993E+01 3,-1 93 3 +1 1.466859 -1.512703 1.692164 Rho 0.2322846E-01 |GRAD(Rho)| 0.4662067E-16 GRAD(Rho)x -0.4430832E-16 GRAD(Rho)y 0.1364192E-16 GRAD(Rho)z -0.4915107E-17 Laplacian 0.8966633E-01 (-1/4)Del**2(Rho)) -0.2241658E-01 Diamond 0.1138864E-01 Metallicity 0.1453286E+01 Ellipticity -0.5632352E+01 Gb(Abramov) 0.2037401E-01 Vb(Abramov) -0.1833143E-01 Hb(Abramov) 0.2042576E-02 Ex_ueg -0.4894920E-02 Ec_ueg -0.9999401E-03 Delta_ex -0.5563178E-02 Delta_ec 0.1690409E-02 Delta_et -0.1460662E-01 Pxc 0.4895213E+01 Qxc -0.3291025E+01 3,+1 94 3 -1 -0.007588 0.852842 3.227836 Rho 0.1287188E+00 |GRAD(Rho)| 0.1525389E-15 GRAD(Rho)x 0.7404762E-17 GRAD(Rho)y 0.1353762E-15 GRAD(Rho)z -0.6990394E-16 Laplacian 0.5321516E+00 (-1/4)Del**2(Rho)) -0.1330379E+00 Diamond 0.9042609E+00 Metallicity 0.4249272E+01 Ellipticity 0.4743333E-02 Gb(Abramov) 0.1829110E+00 Vb(Abramov) -0.2327841E+00 Hb(Abramov) -0.4987308E-01 Ex_ueg -0.4799999E-01 Ec_ueg -0.7095473E-02 Delta_ex -0.5514442E-01 Delta_ec 0.1416479E-01 Delta_et -0.1845114E+00 Pxc 0.6764875E+01 Qxc -0.3893062E+01 3,-1 95 3 -1 -0.135519 2.343207 -0.825248 Rho 0.5135725E-01 |GRAD(Rho)| 0.1636196E-12 GRAD(Rho)x -0.6109964E-13 GRAD(Rho)y 0.1427590E-12 GRAD(Rho)z 0.5155651E-13 Laplacian 0.2007931E+00 (-1/4)Del**2(Rho)) -0.5019829E-01 Diamond 0.1035333E+00 Metallicity 0.2435196E+01 Ellipticity 0.1297656E-01 Gb(Abramov) 0.5383930E-01 Vb(Abramov) -0.5748032E-01 Hb(Abramov) -0.3641015E-02 Ex_ueg -0.1409897E-01 Ec_ueg -0.2490034E-02 Delta_ex -0.1655536E-01 Delta_ec 0.5831000E-02 Delta_et -0.6187093E-01 Pxc 0.5662160E+01 Qxc -0.2839197E+01 3,-1 96 3 -1 -0.205226 2.356154 -2.327986 Rho 0.1365227E+00 |GRAD(Rho)| 0.2119246E-13 GRAD(Rho)x 0.1327742E-13 GRAD(Rho)y 0.1288576E-13 GRAD(Rho)z 0.1033380E-13 Laplacian 0.5675383E+00 (-1/4)Del**2(Rho)) -0.1418846E+00 Diamond 0.1025513E+01 Metallicity 0.4395005E+01 Ellipticity 0.1003888E-01 Gb(Abramov) 0.1985203E+00 Vb(Abramov) -0.2551560E+00 Hb(Abramov) -0.5663570E-01 Ex_ueg -0.5191882E-01 Ec_ueg -0.7586436E-02 Delta_ex -0.5954431E-01 Delta_ec 0.1470317E-01 Delta_et -0.1929724E+00 Pxc 0.6843638E+01 Qxc -0.4049759E+01 3,-1 97 3 +1 0.281058 -1.357499 2.430682 Rho 0.2933299E-01 |GRAD(Rho)| 0.1245851E-15 GRAD(Rho)x 0.4137311E-16 GRAD(Rho)y 0.7760913E-16 GRAD(Rho)z 0.8824140E-16 Laplacian 0.1200698E+00 (-1/4)Del**2(Rho)) -0.3001746E-01 Diamond 0.2121218E-01 Metallicity 0.1601179E+01 Ellipticity -0.9142653E+01 Gb(Abramov) 0.2802219E-01 Vb(Abramov) -0.2602693E-01 Hb(Abramov) 0.1995268E-02 Ex_ueg -0.6681287E-02 Ec_ueg -0.1309254E-02 Delta_ex -0.7939084E-02 Delta_ec 0.2294565E-02 Delta_et -0.2102298E-01 Pxc 0.5103127E+01 Qxc -0.3459951E+01 3,+1 98 3 -1 0.057933 -1.155605 3.530897 Rho 0.1308444E+00 |GRAD(Rho)| 0.3939065E-12 GRAD(Rho)x 0.5549480E-13 GRAD(Rho)y -0.3892888E-12 GRAD(Rho)z -0.2317097E-13 Laplacian 0.5020107E+00 (-1/4)Del**2(Rho)) -0.1255027E+00 Diamond 0.8737074E+00 Metallicity 0.4629053E+01 Ellipticity 0.3274629E-01 Gb(Abramov) 0.1804949E+00 Vb(Abramov) -0.2354870E+00 Hb(Abramov) -0.5499219E-01 Ex_ueg -0.4905974E-01 Ec_ueg -0.7228803E-02 Delta_ex -0.5227066E-01 Delta_ec 0.1338975E-01 Delta_et -0.1750345E+00 Pxc 0.6786703E+01 Qxc -0.3903782E+01 3,-1 99 3 -1 0.037159 -1.178719 -3.489001 Rho 0.1222156E+00 |GRAD(Rho)| 0.3157031E-15 GRAD(Rho)x -0.5954980E-16 GRAD(Rho)y 0.3068428E-15 GRAD(Rho)z 0.4438199E-16 Laplacian 0.4673427E+00 (-1/4)Del**2(Rho)) -0.1168357E+00 Diamond 0.7525263E+00 Metallicity 0.4438012E+01 Ellipticity 0.2655886E-01 Gb(Abramov) 0.1643102E+00 Vb(Abramov) -0.2117846E+00 Hb(Abramov) -0.4747448E-01 Ex_ueg -0.4479406E-01 Ec_ueg -0.6689432E-02 Delta_ex -0.4791470E-01 Delta_ec 0.1274122E-01 Delta_et -0.1647620E+00 Pxc 0.6696242E+01 Qxc -0.3760606E+01 3,-1 100 3 +1 1.049428 2.491354 0.513638 Rho 0.2570730E-01 |GRAD(Rho)| 0.5473346E-16 GRAD(Rho)x 0.1286226E-16 GRAD(Rho)y 0.2735978E-17 GRAD(Rho)z 0.5313029E-16 Laplacian 0.9969982E-01 (-1/4)Del**2(Rho)) -0.2492495E-01 Diamond 0.1213755E-01 Metallicity 0.1547674E+01 Ellipticity -0.2533899E+01 Gb(Abramov) 0.2304592E-01 Vb(Abramov) -0.2116688E-01 Hb(Abramov) 0.1879035E-02 Ex_ueg -0.5603511E-02 Ec_ueg -0.1124391E-02 Delta_ex -0.6099385E-02 Delta_ec 0.1427904E-02 Delta_et -0.1274642E-01 Pxc 0.4983597E+01 Qxc -0.4271566E+01 3,+1 101 3 +1 1.503592 1.295894 -2.196379 Rho 0.4948715E-02 |GRAD(Rho)| 0.6884793E-17 GRAD(Rho)x 0.3076447E-17 GRAD(Rho)y -0.4993395E-17 GRAD(Rho)z -0.3605809E-17 Laplacian 0.2013595E-01 (-1/4)Del**2(Rho)) -0.5033988E-02 Diamond 0.4609683E-03 Metallicity 0.4918074E+00 Ellipticity -0.2790784E+01 Gb(Abramov) 0.3768618E-02 Vb(Abramov) -0.2503247E-02 Hb(Abramov) 0.1265371E-02 Ex_ueg -0.6228379E-03 Ec_ueg -0.1447065E-03 Delta_ex -0.9971364E-03 Delta_ec 0.6304676E-03 Delta_et -0.3414839E-02 Pxc 0.4304147E+01 Qxc -0.1581582E+01 3,+1 102 3 +1 1.452496 -1.478206 -2.851151 Rho 0.1166212E-01 |GRAD(Rho)| 0.2027502E-13 GRAD(Rho)x 0.1903317E-13 GRAD(Rho)y 0.5207970E-14 GRAD(Rho)z 0.4657430E-14 Laplacian 0.5436285E-01 (-1/4)Del**2(Rho)) -0.1359071E-01 Diamond 0.1794017E-02 Metallicity 0.7602220E+00 Ellipticity -0.1181955E+01 Gb(Abramov) 0.1078247E-01 Vb(Abramov) -0.7974224E-02 Hb(Abramov) 0.2808245E-02 Ex_ueg -0.1953239E-02 Ec_ueg -0.4439941E-03 Delta_ex -0.2561885E-02 Delta_ec 0.5444855E-03 Delta_et -0.4179963E-02 Pxc 0.4399245E+01 Qxc -0.4705148E+01 3,+1 103 3 -1 0.303338 -2.529480 2.726359 Rho 0.1432118E+00 |GRAD(Rho)| 0.8039985E-16 GRAD(Rho)x 0.2139266E-16 GRAD(Rho)y -0.5635141E-16 GRAD(Rho)z 0.5320722E-16 Laplacian 0.5594844E+00 (-1/4)Del**2(Rho)) -0.1398711E+00 Diamond 0.1077586E+01 Metallicity 0.4828252E+01 Ellipticity 0.5160623E-01 Gb(Abramov) 0.2058029E+00 Vb(Abramov) -0.2717347E+00 Hb(Abramov) -0.6593178E-01 Ex_ueg -0.5533801E-01 Ec_ueg -0.8010398E-02 Delta_ex -0.5945976E-01 Delta_ec 0.1445573E-01 Delta_et -0.1913731E+00 Pxc 0.6908272E+01 Qxc -0.4113232E+01 3,-1 104 3 -1 0.155199 -0.415849 -2.410215 Rho 0.5700402E-01 |GRAD(Rho)| 0.1607412E-15 GRAD(Rho)x 0.1069771E-15 GRAD(Rho)y -0.6639065E-16 GRAD(Rho)z 0.9992956E-16 Laplacian 0.2227916E+00 (-1/4)Del**2(Rho)) -0.5569790E-01 Diamond 0.1349565E+00 Metallicity 0.2611501E+01 Ellipticity 0.1693412E-01 Gb(Abramov) 0.6137445E-01 Vb(Abramov) -0.6705100E-01 Hb(Abramov) -0.5676549E-02 Ex_ueg -0.1620288E-01 Ec_ueg -0.2805538E-02 Delta_ex -0.1895636E-01 Delta_ec 0.6630631E-02 Delta_et -0.7232649E-01 Pxc 0.5775322E+01 Qxc -0.2858908E+01 3,-1 105 3 -1 0.055867 -0.355927 -0.668228 Rho 0.1745168E+00 |GRAD(Rho)| 0.3310778E-15 GRAD(Rho)x 0.1474515E-15 GRAD(Rho)y -0.1595946E-15 GRAD(Rho)z 0.2498002E-15 Laplacian 0.4417747E+00 (-1/4)Del**2(Rho)) -0.1104437E+00 Diamond 0.1093924E+01 Metallicity 0.8501083E+01 Ellipticity 0.1547494E-01 Gb(Abramov) 0.2301109E+00 Vb(Abramov) -0.3497782E+00 Hb(Abramov) -0.1196673E+00 Ex_ueg -0.7202799E-01 Ec_ueg -0.1003100E-01 Delta_ex -0.4942359E-01 Delta_ec 0.1107866E-01 Delta_et -0.1511457E+00 Pxc 0.7180539E+01 Qxc -0.4461153E+01 3,-1 106 3 -1 0.057836 -0.368335 0.655991 Rho 0.1716669E+00 |GRAD(Rho)| 0.8598578E-15 GRAD(Rho)x -0.8673617E-16 GRAD(Rho)y 0.4805184E-15 GRAD(Rho)z -0.7077672E-15 Laplacian 0.4292507E+00 (-1/4)Del**2(Rho)) -0.1073127E+00 Diamond 0.1046047E+01 Metallicity 0.8512290E+01 Ellipticity 0.8585093E-02 Gb(Abramov) 0.2237879E+00 Vb(Abramov) -0.3402631E+00 Hb(Abramov) -0.1164752E+00 Ex_ueg -0.7046398E-01 Ec_ueg -0.9844647E-02 Delta_ex -0.4785870E-01 Delta_ec 0.1086876E-01 Delta_et -0.1481475E+00 Pxc 0.7157594E+01 Qxc -0.4403326E+01 3,-1 107 3 -1 0.180829 -0.420425 2.433061 Rho 0.4920136E-01 |GRAD(Rho)| 0.2888580E-13 GRAD(Rho)x 0.2801370E-13 GRAD(Rho)y 0.7041459E-14 GRAD(Rho)z 0.1991620E-15 Laplacian 0.1913510E+00 (-1/4)Del**2(Rho)) -0.4783776E-01 Diamond 0.9462483E-01 Metallicity 0.2379089E+01 Ellipticity 0.1218359E-01 Gb(Abramov) 0.5086023E-01 Vb(Abramov) -0.5388269E-01 Hb(Abramov) -0.3022465E-02 Ex_ueg -0.1331541E-01 Ec_ueg -0.2370776E-02 Delta_ex -0.1567473E-01 Delta_ec 0.5680489E-02 Delta_et -0.5964212E-01 Pxc 0.5616478E+01 Qxc -0.2759399E+01 3,-1 108 3 +1 -0.331554 2.794568 0.025971 Rho 0.2889352E-01 |GRAD(Rho)| 0.1484284E-15 GRAD(Rho)x -0.5698099E-16 GRAD(Rho)y 0.1370434E-15 GRAD(Rho)z 0.1806010E-17 Laplacian 0.1128359E+00 (-1/4)Del**2(Rho)) -0.2820896E-01 Diamond 0.1793214E-01 Metallicity 0.1661500E+01 Ellipticity -0.4753156E+01 Gb(Abramov) 0.2661751E-01 Vb(Abramov) -0.2502605E-01 Hb(Abramov) 0.1591458E-02 Ex_ueg -0.6548157E-02 Ec_ueg -0.1286676E-02 Delta_ex -0.7288398E-02 Delta_ec 0.1901702E-02 Delta_et -0.1738567E-01 Pxc 0.5089203E+01 Qxc -0.3832566E+01 3,+1 109 3 -1 0.515435 3.317731 -1.505011 Rho 0.1508921E+00 |GRAD(Rho)| 0.1216083E-14 GRAD(Rho)x -0.1156546E-14 GRAD(Rho)y -0.1684173E-15 GRAD(Rho)z -0.3360010E-15 Laplacian 0.5969914E+00 (-1/4)Del**2(Rho)) -0.1492478E+00 Diamond 0.1220231E+01 Metallicity 0.4936539E+01 Ellipticity 0.4411612E-01 Gb(Abramov) 0.2222932E+00 Vb(Abramov) -0.2953385E+00 Hb(Abramov) -0.7304535E-01 Ex_ueg -0.5932991E-01 Ec_ueg -0.8500645E-02 Delta_ex -0.6422240E-01 Delta_ec 0.1515616E-01 Delta_et -0.2019974E+00 Pxc 0.6979460E+01 Qxc -0.4237379E+01 3,-1 110 3 -1 0.524355 3.325969 1.510563 Rho 0.1483779E+00 |GRAD(Rho)| 0.3067824E-15 GRAD(Rho)x 0.1497825E-15 GRAD(Rho)y 0.2277502E-15 GRAD(Rho)z -0.1407498E-15 Laplacian 0.5862256E+00 (-1/4)Del**2(Rho)) -0.1465564E+00 Diamond 0.1175678E+01 Metallicity 0.4888367E+01 Ellipticity 0.4092045E-01 Gb(Abramov) 0.2171078E+00 Vb(Abramov) -0.2876593E+00 Hb(Abramov) -0.7055144E-01 Ex_ueg -0.5801550E-01 Ec_ueg -0.8339758E-02 Delta_ex -0.6281857E-01 Delta_ec 0.1497009E-01 Delta_et -0.1991055E+00 Pxc 0.6956497E+01 Qxc -0.4196272E+01 3,-1 111 3 -1 0.737899 -3.199199 0.868179 Rho 0.1296120E+00 |GRAD(Rho)| 0.4319162E-13 GRAD(Rho)x 0.3161211E-13 GRAD(Rho)y 0.1487392E-13 GRAD(Rho)z 0.2539601E-13 Laplacian 0.5299029E+00 (-1/4)Del**2(Rho)) -0.1324757E+00 Diamond 0.9086146E+00 Metallicity 0.4316773E+01 Ellipticity 0.1704692E-01 Gb(Abramov) 0.1836284E+00 Vb(Abramov) -0.2347811E+00 Hb(Abramov) -0.5115269E-01 Ex_ueg -0.4844462E-01 Ec_ueg -0.7151465E-02 Delta_ex -0.5501072E-01 Delta_ec 0.1409610E-01 Delta_et -0.1838531E+00 Pxc 0.6774083E+01 Qxc -0.3902549E+01 3,-1 112 3 -1 0.400153 -2.563242 -2.712411 Rho 0.1399497E+00 |GRAD(Rho)| 0.1672199E-15 GRAD(Rho)x 0.2950385E-16 GRAD(Rho)y -0.8538770E-16 GRAD(Rho)z 0.1407159E-15 Laplacian 0.5544486E+00 (-1/4)Del**2(Rho)) -0.1386122E+00 Diamond 0.1023851E+01 Metallicity 0.4688552E+01 Ellipticity 0.7218822E-01 Gb(Abramov) 0.2007231E+00 Vb(Abramov) -0.2628341E+00 Hb(Abramov) -0.6211098E-01 Ex_ueg -0.5366377E-01 Ec_ueg -0.7803290E-02 Delta_ex -0.5843218E-01 Delta_ec 0.1411591E-01 Delta_et -0.1856273E+00 Pxc 0.6877070E+01 Qxc -0.4139457E+01 3,-1 113 3 -1 0.541073 -1.877318 -1.607995 Rho 0.3923630E-01 |GRAD(Rho)| 0.5524907E-16 GRAD(Rho)x 0.7206900E-17 GRAD(Rho)y 0.5468148E-16 GRAD(Rho)z -0.3233601E-17 Laplacian 0.1595623E+00 (-1/4)Del**2(Rho)) -0.3989058E-01 Diamond 0.5916951E-01 Metallicity 0.1956574E+01 Ellipticity 0.4005637E-01 Gb(Abramov) 0.3960187E-01 Vb(Abramov) -0.3931315E-01 Hb(Abramov) 0.2887156E-03 Ex_ueg -0.9846967E-02 Ec_ueg -0.1829163E-02 Delta_ex -0.1242214E-01 Delta_ec 0.4868085E-02 Delta_et -0.4814006E-01 Pxc 0.5383319E+01 Qxc -0.2551750E+01 3,-1 114 3 +3 1.171410 1.082881 -1.605432 Rho 0.4020659E-02 |GRAD(Rho)| 0.7237297E-17 GRAD(Rho)x 0.5632909E-17 GRAD(Rho)y 0.3271956E-17 GRAD(Rho)z 0.3153269E-17 Laplacian 0.1637636E-01 (-1/4)Del**2(Rho)) -0.4094090E-02 Diamond 0.1185221E-03 Metallicity 0.4277840E+00 Ellipticity -0.2702408E+00 Gb(Abramov) 0.3021291E-02 Vb(Abramov) -0.1948492E-02 Hb(Abramov) 0.1072799E-02 Ex_ueg -0.4721878E-03 Ec_ueg -0.1050143E-03 Delta_ex -0.5745654E-03 Delta_ec 0.1466983E-03 Delta_et -0.8980072E-03 Pxc 0.4496413E+01 Qxc -0.3916647E+01 3,+3 115 3 -1 0.443162 -1.870243 1.583103 Rho 0.4780728E-01 |GRAD(Rho)| 0.1199391E-15 GRAD(Rho)x 0.2548017E-17 GRAD(Rho)y 0.1192673E-15 GRAD(Rho)z -0.1241803E-16 Laplacian 0.1879867E+00 (-1/4)Del**2(Rho)) -0.4699667E-01 Diamond 0.8917465E-01 Metallicity 0.2308392E+01 Ellipticity 0.1393772E-01 Gb(Abramov) 0.4941224E-01 Vb(Abramov) -0.5182780E-01 Hb(Abramov) -0.2415564E-02 Ex_ueg -0.1281476E-01 Ec_ueg -0.2294032E-02 Delta_ex -0.1527801E-01 Delta_ec 0.5563520E-02 Delta_et -0.5797110E-01 Pxc 0.5586130E+01 Qxc -0.2746106E+01 3,-1 116 3 +3 1.309425 -1.367969 2.647853 Rho 0.1176063E-01 |GRAD(Rho)| 0.3715077E-15 GRAD(Rho)x -0.1713947E-15 GRAD(Rho)y 0.1449768E-15 GRAD(Rho)z -0.2960127E-15 Laplacian 0.5339183E-01 (-1/4)Del**2(Rho)) -0.1334796E-01 Diamond 0.1218931E-02 Metallicity 0.7849747E+00 Ellipticity -0.7248451E+00 Gb(Abramov) 0.1064494E-01 Vb(Abramov) -0.7941923E-02 Hb(Abramov) 0.2703018E-02 Ex_ueg -0.1975266E-02 Ec_ueg -0.4485299E-03 Delta_ex -0.2354606E-02 Delta_ec 0.2360731E-03 Delta_et -0.2116325E-02 Pxc 0.4403867E+01 Qxc -0.9974054E+01 3,+3 117 3 +1 0.366033 -1.620078 -2.251150 Rho 0.2810574E-01 |GRAD(Rho)| 0.3081910E-16 GRAD(Rho)x 0.2331112E-17 GRAD(Rho)y -0.5327162E-17 GRAD(Rho)z 0.3026556E-16 Laplacian 0.1132544E+00 (-1/4)Del**2(Rho)) -0.2831361E-01 Diamond 0.1675219E-01 Metallicity 0.1580822E+01 Ellipticity -0.3207466E+01 Gb(Abramov) 0.2633553E-01 Vb(Abramov) -0.2435746E-01 Hb(Abramov) 0.1978073E-02 Ex_ueg -0.6311197E-02 Ec_ueg -0.1246319E-02 Delta_ex -0.7207826E-02 Delta_ec 0.1813602E-02 Delta_et -0.1648510E-01 Pxc 0.5063868E+01 Qxc -0.3974315E+01 3,+1 118 3 +1 1.416646 -1.457592 2.830511 Rho 0.1190518E-01 |GRAD(Rho)| 0.6791850E-17 GRAD(Rho)x -0.5176825E-17 GRAD(Rho)y 0.4384935E-17 GRAD(Rho)z 0.3194588E-18 Laplacian 0.5482278E-01 (-1/4)Del**2(Rho)) -0.1370570E-01 Diamond 0.1797348E-02 Metallicity 0.7802112E+00 Ellipticity -0.1162149E+01 Gb(Abramov) 0.1091935E-01 Vb(Abramov) -0.8133011E-02 Hb(Abramov) 0.2786342E-02 Ex_ueg -0.2007705E-02 Ec_ueg -0.4551937E-03 Delta_ex -0.2579444E-02 Delta_ec 0.5157285E-03 Delta_et -0.4010760E-02 Pxc 0.4410660E+01 Qxc -0.5001554E+01 3,+1 119 3 +3 1.540728 -1.585475 -0.030584 Rho 0.3976260E-02 |GRAD(Rho)| 0.1421145E-15 GRAD(Rho)x -0.7870824E-16 GRAD(Rho)y 0.6234196E-16 GRAD(Rho)z 0.1005735E-15 Laplacian 0.1612781E-01 (-1/4)Del**2(Rho)) -0.4031953E-02 Diamond 0.1091090E-03 Metallicity 0.4264117E+00 Ellipticity -0.2674615E+00 Gb(Abramov) 0.2974514E-02 Vb(Abramov) -0.1917075E-02 Hb(Abramov) 0.1057439E-02 Ex_ueg -0.4652483E-03 Ec_ueg -0.1031267E-03 Delta_ex -0.5568557E-03 Delta_ec 0.1312616E-03 Delta_et -0.8204948E-03 Pxc 0.4511426E+01 Qxc -0.4242334E+01 3,+3 120 3 -1 0.773385 -3.956536 -2.237043 Rho 0.2271467E+00 |GRAD(Rho)| 0.3601407E-15 GRAD(Rho)x 0.5125566E-16 GRAD(Rho)y -0.2835189E-15 GRAD(Rho)z -0.2160815E-15 Laplacian 0.8208438E+00 (-1/4)Del**2(Rho)) -0.2052109E+00 Diamond 0.2727809E+01 Metallicity 0.7098994E+01 Ellipticity 0.1317484E-02 Gb(Abramov) 0.3796058E+00 Vb(Abramov) -0.5540007E+00 Hb(Abramov) -0.1743949E+00 Ex_ueg -0.1023592E+00 Ec_ueg -0.1355513E-01 Delta_ex -0.9782523E-01 Delta_ec 0.1853788E-01 Delta_et -0.2566522E+00 Pxc 0.7551328E+01 Qxc -0.5277045E+01 3,-1 121 3 -1 0.577673 -3.942698 2.220991 Rho 0.2331057E+00 |GRAD(Rho)| 0.1906692E-15 GRAD(Rho)x 0.1082847E-16 GRAD(Rho)y -0.9584347E-16 GRAD(Rho)z -0.1644735E-15 Laplacian 0.8631942E+00 (-1/4)Del**2(Rho)) -0.2157986E+00 Diamond 0.2940624E+01 Metallicity 0.7048435E+01 Ellipticity 0.1209763E-01 Gb(Abramov) 0.3973727E+00 Vb(Abramov) -0.5789469E+00 Hb(Abramov) -0.1815741E+00 Ex_ueg -0.1059552E+00 Ec_ueg -0.1396383E-01 Delta_ex -0.1034630E+00 Delta_ec 0.1916373E-01 Delta_et -0.2648629E+00 Pxc 0.7587830E+01 Qxc -0.5398894E+01 3,-1 122 3 -1 0.823563 -3.211314 -0.891173 Rho 0.1359728E+00 |GRAD(Rho)| 0.3928312E-13 GRAD(Rho)x 0.2717292E-13 GRAD(Rho)y 0.1389591E-13 GRAD(Rho)z -0.2473256E-13 Laplacian 0.5644016E+00 (-1/4)Del**2(Rho)) -0.1411004E+00 Diamond 0.1000639E+01 Metallicity 0.4389802E+01 Ellipticity 0.1903920E-01 Gb(Abramov) 0.1973008E+00 Vb(Abramov) -0.2535011E+00 Hb(Abramov) -0.5620034E-01 Ex_ueg -0.5164018E-01 Ec_ueg -0.7551711E-02 Delta_ex -0.5899517E-01 Delta_ec 0.1434686E-01 Delta_et -0.1876000E+00 Pxc 0.6838210E+01 Qxc -0.4112062E+01 3,-1 123 3 +1 1.562261 -0.670605 -0.017264 Rho 0.6507987E-02 |GRAD(Rho)| 0.6382336E-17 GRAD(Rho)x -0.5582079E-17 GRAD(Rho)y 0.1256195E-17 GRAD(Rho)z -0.2827825E-17 Laplacian 0.2525785E-01 (-1/4)Del**2(Rho)) -0.6314463E-02 Diamond 0.4907353E-03 Metallicity 0.6189105E+00 Ellipticity -0.1405363E+01 Gb(Abramov) 0.4860990E-02 Vb(Abramov) -0.3407517E-02 Hb(Abramov) 0.1453473E-02 Ex_ueg -0.8973887E-03 Ec_ueg -0.2123739E-03 Delta_ex -0.1094603E-02 Delta_ec 0.3881920E-03 Delta_et -0.2439679E-02 Pxc 0.4225513E+01 Qxc -0.2819746E+01 3,+1 124 3 +3 1.732575 0.334470 -0.045327 Rho 0.3766412E-02 |GRAD(Rho)| 0.3128691E-17 GRAD(Rho)x 0.1957984E-17 GRAD(Rho)y 0.2431043E-17 GRAD(Rho)z 0.2122266E-18 Laplacian 0.1469575E-01 (-1/4)Del**2(Rho)) -0.3673937E-02 Diamond 0.8566418E-04 Metallicity 0.4275312E+00 Ellipticity -0.3944954E+00 Gb(Abramov) 0.2711079E-02 Vb(Abramov) -0.1748220E-02 Hb(Abramov) 0.9628586E-03 Ex_ueg -0.4328016E-03 Ec_ueg -0.9421896E-04 Delta_ex -0.4913227E-03 Delta_ec 0.1033756E-03 Delta_et -0.6639438E-03 Pxc 0.4593572E+01 Qxc -0.4752792E+01 3,+3 125 3 -1 1.026519 -0.115635 3.472152 Rho 0.8812541E-01 |GRAD(Rho)| 0.3753148E-15 GRAD(Rho)x 0.3622591E-15 GRAD(Rho)y 0.6395583E-16 GRAD(Rho)z -0.7442582E-16 Laplacian 0.3562417E+00 (-1/4)Del**2(Rho)) -0.8906042E-01 Diamond 0.3769677E+00 Metallicity 0.3375750E+01 Ellipticity 0.4444644E-02 Gb(Abramov) 0.1094812E+00 Vb(Abramov) -0.1299021E+00 Hb(Abramov) -0.2042082E-01 Ex_ueg -0.2896365E-01 Ec_ueg -0.4611534E-02 Delta_ex -0.3365008E-01 Delta_ec 0.1008770E-01 Delta_et -0.1219687E+00 Pxc 0.6280697E+01 Qxc -0.3335752E+01 3,-1 126 3 +1 1.489160 1.368298 2.134025 Rho 0.4966813E-02 |GRAD(Rho)| 0.2348429E-17 GRAD(Rho)x 0.2178331E-17 GRAD(Rho)y -0.2240337E-19 GRAD(Rho)z 0.8772070E-18 Laplacian 0.2009394E-01 (-1/4)Del**2(Rho)) -0.5023485E-02 Diamond 0.4918319E-03 Metallicity 0.4958432E+00 Ellipticity -0.4663994E+01 Gb(Abramov) 0.3764134E-02 Vb(Abramov) -0.2504782E-02 Hb(Abramov) 0.1259352E-02 Ex_ueg -0.6258767E-03 Ec_ueg -0.1454849E-03 Delta_ex -0.1023453E-02 Delta_ec 0.6786002E-03 Delta_et -0.3659452E-02 Pxc 0.4302005E+01 Qxc -0.1508183E+01 3,+1 127 3 -1 1.690344 -0.689305 1.614788 Rho 0.3116645E-01 |GRAD(Rho)| 0.3430092E-16 GRAD(Rho)x -0.3389551E-16 GRAD(Rho)y -0.2240243E-17 GRAD(Rho)z 0.4757043E-17 Laplacian 0.1171324E+00 (-1/4)Del**2(Rho)) -0.2928309E-01 Diamond 0.2927641E-01 Metallicity 0.1815858E+01 Ellipticity 0.7187087E-01 Gb(Abramov) 0.2838438E-01 Vb(Abramov) -0.2748567E-01 Hb(Abramov) 0.8987087E-03 Ex_ueg -0.7243829E-02 Ec_ueg -0.1403930E-02 Delta_ex -0.8419628E-02 Delta_ec 0.3218864E-02 Delta_et -0.2988788E-01 Pxc 0.5159681E+01 Qxc -0.2615714E+01 3,-1 128 3 +1 1.494376 -0.485557 -2.156013 Rho 0.2275538E-01 |GRAD(Rho)| 0.5055425E-16 GRAD(Rho)x 0.4570822E-16 GRAD(Rho)y 0.8964721E-17 GRAD(Rho)z -0.1965004E-16 Laplacian 0.8696310E-01 (-1/4)Del**2(Rho)) -0.2174078E-01 Diamond 0.9841157E-02 Metallicity 0.1447944E+01 Ellipticity -0.3279130E+01 Gb(Abramov) 0.1974042E-01 Vb(Abramov) -0.1774006E-01 Hb(Abramov) 0.2000355E-02 Ex_ueg -0.4762451E-02 Ec_ueg -0.9763789E-03 Delta_ex -0.5256174E-02 Delta_ec 0.1442374E-02 Delta_et -0.1245024E-01 Pxc 0.4877667E+01 Qxc -0.3644114E+01 3,+1 129 3 -1 1.713454 -0.634269 -1.653104 Rho 0.2603706E-01 |GRAD(Rho)| 0.7373339E-16 GRAD(Rho)x 0.6911879E-16 GRAD(Rho)y 0.7063884E-17 GRAD(Rho)z -0.2468414E-16 Laplacian 0.1026556E+00 (-1/4)Del**2(Rho)) -0.2566389E-01 Diamond 0.2072999E-01 Metallicity 0.1535385E+01 Ellipticity 0.1736717E+00 Gb(Abramov) 0.2367659E-01 Vb(Abramov) -0.2168928E-01 Hb(Abramov) 0.1987307E-02 Ex_ueg -0.5699555E-02 Ec_ueg -0.1141069E-02 Delta_ex -0.7126287E-02 Delta_ec 0.2941579E-02 Delta_et -0.2598142E-01 Pxc 0.4994926E+01 Qxc -0.2422606E+01 3,-1 130 3 +1 2.075974 -2.074326 -0.173808 Rho 0.5053492E-02 |GRAD(Rho)| 0.3886359E-16 GRAD(Rho)x 0.2940920E-17 GRAD(Rho)y -0.3400372E-17 GRAD(Rho)z -0.3860268E-16 Laplacian 0.2096021E-01 (-1/4)Del**2(Rho)) -0.5240052E-02 Diamond 0.5178060E-03 Metallicity 0.4892568E+00 Ellipticity -0.3510734E+01 Gb(Abramov) 0.3920656E-02 Vb(Abramov) -0.2601261E-02 Hb(Abramov) 0.1319396E-02 Ex_ueg -0.6404823E-03 Ec_ueg -0.1492155E-03 Delta_ex -0.1064377E-02 Delta_ec 0.6959306E-03 Delta_et -0.3777083E-02 Pxc 0.4292331E+01 Qxc -0.1529429E+01 3,+1 131 3 -1 1.608663 -2.723159 -1.984936 Rho 0.1256303E+00 |GRAD(Rho)| 0.4823856E-15 GRAD(Rho)x 0.4629814E-15 GRAD(Rho)y 0.4426933E-16 GRAD(Rho)z 0.1280011E-15 Laplacian 0.5065285E+00 (-1/4)Del**2(Rho)) -0.1266321E+00 Diamond 0.8200941E+00 Metallicity 0.4287132E+01 Ellipticity 0.4391837E-01 Gb(Abramov) 0.1749029E+00 Vb(Abramov) -0.2231736E+00 Hb(Abramov) -0.4827073E-01 Ex_ueg -0.4647055E-01 Ec_ueg -0.6902282E-02 Delta_ex -0.5198420E-01 Delta_ec 0.1320288E-01 Delta_et -0.1706565E+00 Pxc 0.6732635E+01 Qxc -0.3937339E+01 3,-1 132 3 -1 1.906167 3.062391 0.703437 Rho 0.1199085E+00 |GRAD(Rho)| 0.2235925E-11 GRAD(Rho)x -0.2149290E-11 GRAD(Rho)y -0.3408635E-12 GRAD(Rho)z 0.5135400E-12 Laplacian 0.4730145E+00 (-1/4)Del**2(Rho)) -0.1182536E+00 Diamond 0.7260613E+00 Metallicity 0.4247716E+01 Ellipticity 0.4569095E-01 Gb(Abramov) 0.1625537E+00 Vb(Abramov) -0.2068538E+00 Hb(Abramov) -0.4430008E-01 Ex_ueg -0.4367019E-01 Ec_ueg -0.6546083E-02 Delta_ex -0.4803086E-01 Delta_ec 0.1251320E-01 Delta_et -0.1605608E+00 Pxc 0.6671194E+01 Qxc -0.3838416E+01 3,-1 133 3 -1 2.485927 -0.346658 -2.712441 Rho 0.1720980E+00 |GRAD(Rho)| 0.1249577E-13 GRAD(Rho)x -0.1234954E-13 GRAD(Rho)y 0.1642885E-14 GRAD(Rho)z -0.9664578E-15 Laplacian 0.6662014E+00 (-1/4)Del**2(Rho)) -0.1665504E+00 Diamond 0.1576198E+01 Metallicity 0.5507665E+01 Ellipticity 0.5662543E-01 Gb(Abramov) 0.2639175E+00 Vb(Abramov) -0.3612846E+00 Hb(Abramov) -0.9736714E-01 Ex_ueg -0.7070004E-01 Ec_ueg -0.9872809E-02 Delta_ex -0.7389081E-01 Delta_ec 0.1608506E-01 Delta_et -0.2172182E+00 Pxc 0.7161087E+01 Qxc -0.4593755E+01 3,-1 134 3 -1 2.465147 -0.359877 2.689999 Rho 0.1782949E+00 |GRAD(Rho)| 0.2772332E-15 GRAD(Rho)x 0.1304295E-15 GRAD(Rho)y -0.4985975E-16 GRAD(Rho)z -0.2395003E-15 Laplacian 0.6928784E+00 (-1/4)Del**2(Rho)) -0.1732196E+00 Diamond 0.1724615E+01 Metallicity 0.5617214E+01 Ellipticity 0.3991248E-01 Gb(Abramov) 0.2776483E+00 Vb(Abramov) -0.3820771E+00 Hb(Abramov) -0.1044287E+00 Ex_ueg -0.7411457E-01 Ec_ueg -0.1027878E-01 Delta_ex -0.7764842E-01 Delta_ec 0.1677434E-01 Delta_et -0.2279762E+00 Pxc 0.7210445E+01 Qxc -0.4628999E+01 3,-1 135 3 +1 2.992347 0.582129 -0.041649 Rho 0.1258592E-01 |GRAD(Rho)| 0.1088982E-16 GRAD(Rho)x -0.9860239E-18 GRAD(Rho)y -0.6259762E-17 GRAD(Rho)z -0.8856146E-17 Laplacian 0.6261724E-01 (-1/4)Del**2(Rho)) -0.1565431E-01 Diamond 0.2646679E-02 Metallicity 0.7494234E+00 Ellipticity -0.1269699E+01 Gb(Abramov) 0.1239149E-01 Vb(Abramov) -0.9128673E-02 Hb(Abramov) 0.3262819E-02 Ex_ueg -0.2162211E-02 Ec_ueg -0.4866840E-03 Delta_ex -0.3108261E-02 Delta_ec 0.7972846E-03 Delta_et -0.6059846E-02 Pxc 0.4442742E+01 Qxc -0.3898559E+01 3,+1 136 3 -1 2.940132 0.363251 1.569569 Rho 0.1099727E+00 |GRAD(Rho)| 0.7356165E-13 GRAD(Rho)x -0.2341956E-13 GRAD(Rho)y 0.6409840E-13 GRAD(Rho)z -0.2746336E-13 Laplacian 0.4586537E+00 (-1/4)Del**2(Rho)) -0.1146634E+00 Diamond 0.6454887E+00 Metallicity 0.3792596E+01 Ellipticity 0.1789386E-01 Gb(Abramov) 0.1489210E+00 Vb(Abramov) -0.1831785E+00 Hb(Abramov) -0.3425754E-01 Ex_ueg -0.3891333E-01 Ec_ueg -0.5933026E-02 Delta_ex -0.4579127E-01 Delta_ec 0.1267632E-01 Delta_et -0.1605971E+00 Pxc 0.6558766E+01 Qxc -0.3612348E+01 3,-1 137 3 -1 2.731313 1.904292 -0.705631 Rho 0.1476474E+00 |GRAD(Rho)| 0.4943442E-15 GRAD(Rho)x 0.1594455E-16 GRAD(Rho)y 0.4367031E-15 GRAD(Rho)z 0.2311112E-15 Laplacian 0.6137234E+00 (-1/4)Del**2(Rho)) -0.1534308E+00 Diamond 0.1201888E+01 Metallicity 0.4631093E+01 Ellipticity 0.2568241E-01 Gb(Abramov) 0.2207126E+00 Vb(Abramov) -0.2879944E+00 Hb(Abramov) -0.6728180E-01 Ex_ueg -0.5763498E-01 Ec_ueg -0.8293084E-02 Delta_ex -0.6546526E-01 Delta_ec 0.1529794E-01 Delta_et -0.2024395E+00 Pxc 0.6949764E+01 Qxc -0.4279351E+01 3,-1 138 3 -1 2.717921 1.878857 0.679244 Rho 0.1575798E+00 |GRAD(Rho)| 0.4854669E-15 GRAD(Rho)x 0.1769282E-16 GRAD(Rho)y 0.1604077E-15 GRAD(Rho)z -0.4578586E-15 Laplacian 0.6604065E+00 (-1/4)Del**2(Rho)) -0.1651016E+00 Diamond 0.1391852E+01 Metallicity 0.4796997E+01 Ellipticity 0.3651830E-01 Gb(Abramov) 0.2420664E+00 Vb(Abramov) -0.3190312E+00 Hb(Abramov) -0.7696478E-01 Ex_ueg -0.6286165E-01 Ec_ueg -0.8930483E-02 Delta_ex -0.7152688E-01 Delta_ec 0.1608276E-01 Delta_et -0.2143622E+00 Pxc 0.7038998E+01 Qxc -0.4447425E+01 3,-1 139 3 -1 2.675499 -1.600430 1.977016 Rho 0.1752299E+00 |GRAD(Rho)| 0.2765287E-14 GRAD(Rho)x 0.9191730E-15 GRAD(Rho)y -0.2600676E-14 GRAD(Rho)z 0.1960034E-15 Laplacian 0.6832907E+00 (-1/4)Del**2(Rho)) -0.1708227E+00 Diamond 0.1668929E+01 Metallicity 0.5533775E+01 Ellipticity 0.4586620E-01 Gb(Abramov) 0.2714308E+00 Vb(Abramov) -0.3720389E+00 Hb(Abramov) -0.1006081E+00 Ex_ueg -0.7242071E-01 Ec_ueg -0.1007771E-01 Delta_ex -0.7626724E-01 Delta_ec 0.1666423E-01 Delta_et -0.2261909E+00 Pxc 0.7186228E+01 Qxc -0.4576703E+01 3,-1 140 3 -1 2.726854 -1.538437 -2.003962 Rho 0.1373929E+00 |GRAD(Rho)| 0.2250550E-15 GRAD(Rho)x 0.1357082E-15 GRAD(Rho)y 0.1769689E-15 GRAD(Rho)z -0.3024924E-16 Laplacian 0.5371568E+00 (-1/4)Del**2(Rho)) -0.1342892E+00 Diamond 0.9759627E+00 Metallicity 0.4693024E+01 Ellipticity 0.3780390E-01 Gb(Abramov) 0.1945632E+00 Vb(Abramov) -0.2548372E+00 Hb(Abramov) -0.6027401E-01 Ex_ueg -0.5236056E-01 Ec_ueg -0.7641432E-02 Delta_ex -0.5642043E-01 Delta_ec 0.1385287E-01 Delta_et -0.1819053E+00 Pxc 0.6852192E+01 Qxc -0.4072833E+01 3,-1 141 3 -1 3.260393 3.128554 0.012073 Rho 0.2286199E+00 |GRAD(Rho)| 0.4539843E-15 GRAD(Rho)x 0.3771939E-15 GRAD(Rho)y 0.2526191E-15 GRAD(Rho)z 0.3166209E-17 Laplacian 0.8197986E+00 (-1/4)Del**2(Rho)) -0.2049497E+00 Diamond 0.2752015E+01 Metallicity 0.7185041E+01 Ellipticity 0.1866692E-02 Gb(Abramov) 0.3820617E+00 Vb(Abramov) -0.5591738E+00 Hb(Abramov) -0.1771121E+00 Ex_ueg -0.1032453E+00 Ec_ueg -0.1365599E-01 Delta_ex -0.9790102E-01 Delta_ec 0.1854474E-01 Delta_et -0.2570985E+00 Pxc 0.7560444E+01 Qxc -0.5279179E+01 3,-1 142 3 -1 2.976184 0.424054 -1.614816 Rho 0.1175523E+00 |GRAD(Rho)| 0.2234250E-13 GRAD(Rho)x 0.1244234E-13 GRAD(Rho)y -0.1583781E-13 GRAD(Rho)z -0.9671571E-14 Laplacian 0.4851868E+00 (-1/4)Del**2(Rho)) -0.1212967E+00 Diamond 0.7305825E+00 Metallicity 0.4006414E+01 Ellipticity 0.1429766E-01 Gb(Abramov) 0.1618586E+00 Vb(Abramov) -0.2024205E+00 Hb(Abramov) -0.4056190E-01 Ex_ueg -0.4252977E-01 Ec_ueg -0.6400060E-02 Delta_ex -0.4908083E-01 Delta_ec 0.1297869E-01 Delta_et -0.1660965E+00 Pxc 0.6645214E+01 Qxc -0.3781648E+01 3,-1 143 3 -1 3.118214 -0.727141 -0.921275 Rho 0.1295139E+00 |GRAD(Rho)| 0.3004174E-15 GRAD(Rho)x -0.1569806E-16 GRAD(Rho)y 0.4537047E-16 GRAD(Rho)z -0.2965564E-15 Laplacian 0.5487531E+00 (-1/4)Del**2(Rho)) -0.1371883E+00 Diamond 0.9198803E+00 Metallicity 0.4163225E+01 Ellipticity 0.8148548E-02 Gb(Abramov) 0.1866498E+00 Vb(Abramov) -0.2361113E+00 Hb(Abramov) -0.4946153E-01 Ex_ueg -0.4839570E-01 Ec_ueg -0.7145308E-02 Delta_ex -0.5671250E-01 Delta_ec 0.1416320E-01 Delta_et -0.1839050E+00 Pxc 0.6773073E+01 Qxc -0.4004214E+01 3,-1 144 3 -1 3.878890 -0.696752 2.215281 Rho 0.2369799E+00 |GRAD(Rho)| 0.1121205E-14 GRAD(Rho)x -0.3942159E-15 GRAD(Rho)y -0.1025032E-14 GRAD(Rho)z 0.2258393E-15 Laplacian 0.8529214E+00 (-1/4)Del**2(Rho)) -0.2132304E+00 Diamond 0.2981000E+01 Metallicity 0.7332012E+01 Ellipticity 0.4981522E-02 Gb(Abramov) 0.4027215E+00 Vb(Abramov) -0.5922126E+00 Hb(Abramov) -0.1894911E+00 Ex_ueg -0.1083096E+00 Ec_ueg -0.1423059E-01 Delta_ex -0.1027648E+00 Delta_ec 0.1900994E-01 Delta_et -0.2636254E+00 Pxc 0.7611041E+01 Qxc -0.5405848E+01 3,-1 145 3 -1 3.909968 -0.613386 -2.245661 Rho 0.2273607E+00 |GRAD(Rho)| 0.1844137E-15 GRAD(Rho)x 0.1826881E-15 GRAD(Rho)y -0.1245138E-16 GRAD(Rho)z -0.2187378E-16 Laplacian 0.8014637E+00 (-1/4)Del**2(Rho)) -0.2003659E+00 Diamond 0.2681631E+01 Metallicity 0.7282072E+01 Ellipticity 0.8793491E-02 Gb(Abramov) 0.3767572E+00 Vb(Abramov) -0.5531484E+00 Hb(Abramov) -0.1763912E+00 Ex_ueg -0.1024878E+00 Ec_ueg -0.1356977E-01 Delta_ex -0.9562591E-01 Delta_ec 0.1825062E-01 Delta_et -0.2533234E+00 Pxc 0.7552656E+01 Qxc -0.5239599E+01 3,-1 146 3 -1 -2.222196 1.584195 -1.192916 Rho 0.3101093E+00 |GRAD(Rho)| 0.5497775E-15 GRAD(Rho)x -0.1387344E-15 GRAD(Rho)y -0.5290504E-15 GRAD(Rho)z -0.5580105E-16 Laplacian -0.1561077E+01 (-1/4)Del**2(Rho)) 0.3902693E+00 Diamond 0.5347662E+01 Metallicity -0.6271626E+01 Ellipticity 0.9147720E-03 Gb(Abramov) 0.1477577E+00 Vb(Abramov) -0.6857846E+00 Hb(Abramov) -0.5380270E+00 Ex_ueg -0.1550261E+00 Ec_ueg -0.1942039E-01 Delta_ex 0.1531948E+00 Delta_ec 0.5510145E-01 Delta_et -0.1288946E+01 Pxc 0.7982645E+01 Qxc 0.2780232E+01 3,-1 147 3 -1 -2.212497 1.590844 1.213226 Rho 0.3103174E+00 |GRAD(Rho)| 0.5792447E-15 GRAD(Rho)x -0.5286634E-15 GRAD(Rho)y -0.2322052E-15 GRAD(Rho)z -0.4604556E-16 Laplacian -0.1564564E+01 (-1/4)Del**2(Rho)) 0.3911411E+00 Diamond 0.5359298E+01 Metallicity -0.6264647E+01 Ellipticity 0.9998775E-03 Gb(Abramov) 0.1476328E+00 Vb(Abramov) -0.6864066E+00 Hb(Abramov) -0.5387739E+00 Ex_ueg -0.1551648E+00 Ec_ueg -0.1943558E-01 Delta_ex 0.1535952E+00 Delta_ec 0.5519312E-01 Delta_et -0.1291556E+01 Pxc 0.7983544E+01 Qxc 0.2782868E+01 3,-1 148 3 -1 -2.108667 0.952972 0.736283 Rho 0.4106184E-01 |GRAD(Rho)| 0.7570555E-14 GRAD(Rho)x -0.1714076E-14 GRAD(Rho)y 0.7278920E-14 GRAD(Rho)z 0.1180071E-14 Laplacian 0.1124777E+00 (-1/4)Del**2(Rho)) -0.2811944E-01 Diamond 0.6476261E-01 Metallicity 0.2994175E+01 Ellipticity 0.4410022E-02 Gb(Abramov) 0.3277871E-01 Vb(Abramov) -0.3743799E-01 Hb(Abramov) -0.4659275E-02 Ex_ueg -0.1046252E-01 Ec_ueg -0.1927115E-02 Delta_ex -0.9998199E-02 Delta_ec 0.5471169E-02 Delta_et -0.5503932E-01 Pxc 0.5429110E+01 Qxc -0.1827434E+01 3,-1 149 3 -1 -1.315162 -3.102079 -0.586320 Rho 0.3057259E+00 |GRAD(Rho)| 0.1315453E-13 GRAD(Rho)x -0.3117856E-14 GRAD(Rho)y 0.1270557E-13 GRAD(Rho)z -0.1374415E-14 Laplacian -0.1490757E+01 (-1/4)Del**2(Rho)) 0.3726893E+00 Diamond 0.5078714E+01 Metallicity -0.6413473E+01 Ellipticity 0.6581821E-02 Gb(Abramov) 0.1499126E+00 Vb(Abramov) -0.6725145E+00 Hb(Abramov) -0.5226019E+00 Ex_ueg -0.1521113E+00 Ec_ueg -0.1910100E-01 Delta_ex 0.1452481E+00 Delta_ec 0.5302645E-01 Delta_et -0.1231753E+01 Pxc 0.7963522E+01 Qxc 0.2739162E+01 3,-1 150 3 -1 -1.066362 -0.217884 -3.359525 Rho 0.2310401E+00 |GRAD(Rho)| 0.5494970E-13 GRAD(Rho)x -0.1817101E-13 GRAD(Rho)y -0.7149697E-14 GRAD(Rho)z 0.5136308E-13 Laplacian 0.8936367E+00 (-1/4)Del**2(Rho)) -0.2234092E+00 Diamond 0.2985454E+01 Metallicity 0.6708073E+01 Ellipticity 0.1518370E-01 Gb(Abramov) 0.3987136E+00 Vb(Abramov) -0.5740181E+00 Hb(Abramov) -0.1753044E+00 Ex_ueg -0.1047052E+00 Ec_ueg -0.1382194E-01 Delta_ex -0.1067158E+00 Delta_ec 0.1962687E-01 Delta_et -0.2700477E+00 Pxc 0.7575289E+01 Qxc -0.5437232E+01 3,-1 151 3 -1 -0.185977 2.370692 2.352974 Rho 0.1468227E+00 |GRAD(Rho)| 0.6442783E-13 GRAD(Rho)x -0.4463639E-13 GRAD(Rho)y -0.3536586E-13 GRAD(Rho)z 0.3012963E-13 Laplacian 0.6127126E+00 (-1/4)Del**2(Rho)) -0.1531781E+00 Diamond 0.1204697E+01 Metallicity 0.4595631E+01 Ellipticity 0.1321652E-01 Gb(Abramov) 0.2194438E+00 Vb(Abramov) -0.2857095E+00 Hb(Abramov) -0.6626567E-01 Ex_ueg -0.5720616E-01 Ec_ueg -0.8240434E-02 Delta_ex -0.6539888E-01 Delta_ec 0.1552897E-01 Delta_et -0.2058757E+00 Pxc 0.6942129E+01 Qxc -0.4211412E+01 3,-1 152 3 -1 -0.474082 -3.082186 1.560670 Rho 0.2121330E+00 |GRAD(Rho)| 0.1036063E-12 GRAD(Rho)x 0.9804760E-13 GRAD(Rho)y -0.8618604E-14 GRAD(Rho)z 0.3235205E-13 Laplacian 0.8131225E+00 (-1/4)Del**2(Rho)) -0.2032806E+00 Diamond 0.2469968E+01 Metallicity 0.6394465E+01 Ellipticity 0.2003627E-01 Gb(Abramov) 0.3521656E+00 Vb(Abramov) -0.5010505E+00 Hb(Abramov) -0.1488850E+00 Ex_ueg -0.9343926E-01 Ec_ueg -0.1253406E-01 Delta_ex -0.9509065E-01 Delta_ec 0.1851254E-01 Delta_et -0.2544737E+00 Pxc 0.7454828E+01 Qxc -0.5136552E+01 3,-1 153 3 -1 -0.045609 0.829918 -3.190388 Rho 0.1385324E+00 |GRAD(Rho)| 0.5251565E-14 GRAD(Rho)x -0.4945470E-15 GRAD(Rho)y -0.4827844E-14 GRAD(Rho)z -0.2006560E-14 Laplacian 0.5728594E+00 (-1/4)Del**2(Rho)) -0.1432148E+00 Diamond 0.1060236E+01 Metallicity 0.4461533E+01 Ellipticity 0.4565368E-02 Gb(Abramov) 0.2019695E+00 Vb(Abramov) -0.2607242E+00 Hb(Abramov) -0.5875469E-01 Ex_ueg -0.5294036E-01 Ec_ueg -0.7713515E-02 Delta_ex -0.6039149E-01 Delta_ec 0.1492246E-01 Delta_et -0.1965643E+00 Pxc 0.6863326E+01 Qxc -0.4047020E+01 3,-1 154 3 -1 1.903031 3.051222 -0.703856 Rho 0.1166897E+00 |GRAD(Rho)| 0.1070827E-14 GRAD(Rho)x 0.7622483E-15 GRAD(Rho)y -0.4212668E-15 GRAD(Rho)z 0.6230436E-15 Laplacian 0.4580572E+00 (-1/4)Del**2(Rho)) -0.1145143E+00 Diamond 0.6806947E+00 Metallicity 0.4191932E+01 Ellipticity 0.3892728E-01 Gb(Abramov) 0.1563489E+00 Vb(Abramov) -0.1981835E+00 Hb(Abramov) -0.4183459E-01 Ex_ueg -0.4211418E-01 Ec_ueg -0.6346702E-02 Delta_ex -0.4621416E-01 Delta_ec 0.1220055E-01 Delta_et -0.1558190E+00 Pxc 0.6635601E+01 Qxc -0.3787876E+01 3,-1 155 3 -1 3.098223 -0.770011 0.875679 Rho 0.1371601E+00 |GRAD(Rho)| 0.2429916E-13 GRAD(Rho)x 0.1857095E-13 GRAD(Rho)y 0.1114933E-15 GRAD(Rho)z 0.1567025E-13 Laplacian 0.5780642E+00 (-1/4)Del**2(Rho)) -0.1445160E+00 Diamond 0.1053457E+01 Metallicity 0.4348606E+01 Ellipticity 0.1532458E-01 Gb(Abramov) 0.2010846E+00 Vb(Abramov) -0.2576531E+00 Hb(Abramov) -0.5656853E-01 Ex_ueg -0.5224227E-01 Ec_ueg -0.7626712E-02 Delta_ex -0.6075168E-01 Delta_ec 0.1502034E-01 Delta_et -0.1974006E+00 Pxc 0.6849908E+01 Qxc -0.4044629E+01 3,-1 156 3 -1 -0.062515 0.013428 4.536096 Rho 0.2313263E+00 |GRAD(Rho)| 0.2120009E-14 GRAD(Rho)x -0.2325885E-15 GRAD(Rho)y 0.2026238E-14 GRAD(Rho)z 0.5785303E-15 Laplacian 0.8580665E+00 (-1/4)Del**2(Rho)) -0.2145166E+00 Diamond 0.2897732E+01 Metallicity 0.7000577E+01 Ellipticity 0.1858769E-01 Gb(Abramov) 0.3933011E+00 Vb(Abramov) -0.5720856E+00 Hb(Abramov) -0.1787845E+00 Ex_ueg -0.1048782E+00 Ec_ueg -0.1384158E-01 Delta_ex -0.1026512E+00 Delta_ec 0.1910668E-01 Delta_et -0.2640503E+00 Pxc 0.7577033E+01 Qxc -0.5372532E+01 3,-1 157 3 -1 -2.115209 0.949494 -0.718368 Rho 0.4188809E-01 |GRAD(Rho)| 0.8704255E-15 GRAD(Rho)x 0.4277608E-15 GRAD(Rho)y 0.5871302E-15 GRAD(Rho)z 0.4795199E-15 Laplacian 0.1140489E+00 (-1/4)Del**2(Rho)) -0.2851222E-01 Diamond 0.6758538E-01 Metallicity 0.3052622E+01 Ellipticity 0.5667489E-02 Gb(Abramov) 0.3351432E-01 Vb(Abramov) -0.3851642E-01 Hb(Abramov) -0.5002099E-02 Ex_ueg -0.1074416E-01 Ec_ueg -0.1971645E-02 Delta_ex -0.1018909E-01 Delta_ec 0.5559478E-02 Delta_et -0.5625700E-01 Pxc 0.5449337E+01 Qxc -0.1832743E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 113 122 66 131 112 120 82 75 80 151 90 110 74 127 155 136 139 134 144 104 153 150 81 99 141 85 137 138 154 132 156 107 72 94 98 125 115 152 111 103 65 121 129 142 143 133 140 145 95 96 59 92 109 89 105 52 51 70 148 157 87 106 68 56 53 146 147 149 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 15 16 17 19 21 21 23 26 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 19 28 36 45 46 36 36 47 23 28 46 45 47 2.451626 1.928747 1.949269 1.968480 1.927098 1.737602 1.759450 2.363067 1.934907 1.921319 1.974527 1.928520 1.743238 2.577738 1.947693 2.035254 1.862600 1.857204 1.748548 2.319136 1.943763 1.757155 2.173861 2.007613 1.735251 2.486056 1.896396 1.869279 2.002136 1.990394 1.757347 2.380780 1.760614 1.972540 1.979129 2.137151 2.390377 1.791648 1.972988 1.941808 2.101191 1.754422 2.634929 1.986980 1.946912 1.846588 1.934328 1.737932 2.367540 1.950195 1.936973 1.743199 1.921835 1.949187 1.727006 3.249401 3.232146 1.681691 1.767556 1.759525 1.748705 1.734444 1.674821 3.022737 3.054159 1.004381 1.004084 1.010601 2.453150 1.929506 1.950340 1.969217 1.927913 1.737619 1.759471 2.364653 1.936404 1.921827 1.975087 1.929079 1.743247 2.579362 1.948160 2.035632 1.862972 1.857623 1.748561 2.320682 1.944103 1.757186 2.174406 2.008206 1.735268 2.487547 1.896972 1.869839 2.003005 1.991210 1.757370 2.382437 1.760660 1.972842 1.979717 2.137745 2.391987 1.791751 1.973350 1.942416 2.101734 1.754443 2.636595 1.987670 1.947527 1.847169 1.934938 1.737946 2.369146 1.950664 1.938501 1.743205 1.922394 1.949730 1.727078 3.285724 3.275940 1.681799 1.774324 1.766142 1.748713 1.734506 1.677060 3.032741 3.066390 1.004467 1.004174 1.010681 27 26 28 25 25 23 24 31 27 25 26 26 24 29 25 26 24 24 23 28 25 23 27 25 26 29 26 27 25 26 24 27 24 27 25 27 27 24 24 25 29 23 29 25 26 23 25 22 28 27 28 23 25 25 23 35 35 23 23 23 23 22 25 34 35 18 19 19 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 Mo O W W W Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H H H 2.2778 -0.8418 2.4476 2.4344 2.3590 2.3350 2.3625 -0.7391 -0.8423 2.3735 2.2759 2.4446 -1.0883 -0.9090 -1.1164 -1.0949 -0.8668 -0.9790 -0.8060 -0.9101 -0.7856 -0.9409 -0.7833 -0.9370 -0.9748 -0.7745 -0.9121 -0.7992 -0.9000 -0.8054 -0.9448 -0.9996 -0.9167 -0.9655 -0.9687 2.2786 -0.8346 -0.9687 -0.9404 -0.9456 -0.7407 -0.7506 -0.8054 -0.8284 0.2760 0.2765 0.2748 1.9708 1.9560 2.1015 2.0973 2.1300 1.9629 2.1268 1.9733 1.9564 2.1218 1.9620 2.1017 1.9364 1.9582 1.9290 1.9346 1.9555 1.9284 1.9594 1.9382 1.8743 1.9344 1.8746 1.9345 1.9285 1.8778 1.9401 1.9606 1.9524 1.9617 1.9422 1.9382 1.9430 1.9397 1.9420 0.8789 1.9572 1.9428 1.9453 1.9424 1.9709 1.9718 1.9619 1.9595 0.5679 0.5663 0.5585 6.0967 4.8535 6.1018 6.0913 6.1080 6.0666 6.1109 4.7335 4.8534 6.1113 6.0961 6.1034 5.1174 4.9152 5.1529 5.1257 4.8785 5.0222 4.8135 4.9453 4.8810 4.9800 4.8783 4.9750 5.0177 4.8677 4.9438 4.8051 4.9198 4.8090 4.9735 5.0304 4.9460 4.9943 4.9956 1.2889 4.8445 4.9959 4.9668 4.9741 4.7380 4.7468 4.8089 4.8350 0.1561 0.1572 0.1668 3.6547 0.0323 3.3198 3.3477 3.3743 3.6355 3.3712 0.0323 0.0325 3.3646 3.6660 3.3211 0.0345 0.0356 0.0346 0.0345 0.0328 0.0284 0.0332 0.0265 0.0303 0.0264 0.0304 0.0275 0.0285 0.0291 0.0281 0.0336 0.0278 0.0346 0.0290 0.0310 0.0277 0.0315 0.0311 10.5537 0.0329 0.0301 0.0282 0.0291 0.0319 0.0320 0.0346 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 14.0293 14.0292 14.0286 0.0000 14.0285 0.0000 0.0000 14.0289 0.0000 14.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Mo O W W W Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H H H 3.168813 -0.890707 2.510456 2.491968 2.474177 3.173496 2.473611 -1.010319 -0.891627 2.480461 3.169653 2.509778 -1.143761 -0.849547 -1.133106 -1.088704 -0.828362 -0.983599 -0.864169 -1.197089 -0.636392 -1.092669 -0.633298 -1.085023 -0.980087 -0.768120 -1.089632 -0.854492 -1.088777 -0.843127 -1.061131 -0.977052 -1.189549 -0.963335 -0.966610 2.293754 -0.883180 -0.970827 -1.068918 -1.064845 -1.019171 -1.023620 -0.842994 -0.870493 0.040311 0.038699 0.029157 2.341457 -0.791483 1.947771 1.940093 1.940010 2.363355 1.930132 -0.792363 -0.801427 1.931235 2.361499 1.947019 -0.818976 -0.699215 -0.790206 -0.735788 -0.748874 -0.722459 -0.770322 -0.933670 -0.782649 -0.821981 -0.779516 -0.823743 -0.727200 -0.875611 -0.840882 -0.751733 -0.891671 -0.729745 -0.873317 -0.798564 -0.955386 -0.787169 -0.804826 1.700478 -0.787640 -0.810602 -0.855567 -0.874028 -0.789579 -0.802520 -0.729463 -0.773316 0.296736 0.296397 0.275309 2.492164 -0.761575 2.035103 2.037821 2.019638 2.457658 2.020722 -0.750610 -0.777503 2.031963 2.450646 2.034176 -0.881357 -0.698172 -0.846176 -0.793034 -0.799194 -0.814199 -0.790105 -1.005709 -0.823648 -0.923271 -0.818036 -0.917959 -0.815059 -0.921795 -0.912974 -0.768704 -0.917202 -0.703944 -0.921385 -0.859070 -0.998472 -0.825514 -0.826065 1.680104 -0.767343 -0.836378 -0.916568 -0.923929 -0.785457 -0.765918 -0.702744 -0.742123 0.355066 0.351955 0.344176 -16.19949840 -0.36564243 -2.10850640 16.34023384 70.24856142 20.22338140 -4.69719127 -19.97673545 5.36210612 -50.27182598 -308.2530 359.0582 -61.4369 -339.3736 -44.6172 -394.6225 Jun10-2024 15:28:10 Nodes: 1 Procs: 1 Jun10-2024 15:28:13 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:00 Nodes: 1 Procs: 1 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:20 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -14.35068249 -14.47842432 -14.49415131 -14.49735104 -14.49866345 -14.49962730 -14.50051742 -14.50082899 -14.50131218 -14.50150708 -14.50165120 -14.50177081 -14.50181778 -14.50192247 -14.50199408 -14.50205628 -14.50208549 -14.50209988 -14.50210554 -14.50211024 GEOMETRY CONVERGED