ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.53 0.04 1.42 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 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.27 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 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Arsenic (TZP, 3p 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) 1.08 0.04 2.42 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 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.03 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 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:57 Nodes: 1 Procs: 1 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:08 Hydrogen (TZP) c10-52 c10-52 c10-52 c10-52 c10-52 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 2.04 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 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 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3 -3 2.182717 3.374018 1.815292 Rho 0.1240649E+06 3,-3 38 3 -3 2.110931 0.419864 3.587157 Rho 0.1240647E+06 3,-3 39 3 -3 1.308712 -2.135309 -1.114987 Rho 0.1240646E+06 3,-3 40 3 -3 -2.209423 0.970027 -2.120856 Rho 0.1240649E+06 3,-3 41 3 -3 -0.341039 0.682723 1.102223 Rho 0.4276111E+05 3,-3 42 3 -3 -2.533497 4.548397 0.984144 Rho 0.4511280E+00 3,-3 43 3 -3 0.447373 0.872580 5.366267 Rho 0.4519328E+00 3,-3 44 3 +1 -2.099974 -0.351583 1.475239 Rho 0.6829553E-02 |GRAD(Rho)| 0.9737074E-17 GRAD(Rho)x 0.8571683E-17 GRAD(Rho)y 0.4573728E-17 GRAD(Rho)z 0.6464282E-18 Laplacian 0.2396238E-01 (-1/4)Del**2(Rho)) -0.5990596E-02 Diamond 0.8052216E-03 Metallicity 0.7069742E+00 Ellipticity -0.1945095E+02 Gb(Abramov) 0.4699597E-02 Vb(Abramov) -0.3408598E-02 Hb(Abramov) 0.1290999E-02 Ex_ueg -0.9569915E-03 Ec_ueg -0.2264761E-03 Delta_ex -0.1239522E-02 Delta_ec 0.7054011E-03 Delta_et -0.4224655E-02 Pxc 0.4225574E+01 Qxc -0.1757188E+01 3,+1 45 3 -1 -2.921715 0.896597 -2.693223 Rho 0.2422744E+00 |GRAD(Rho)| 0.2758567E-10 GRAD(Rho)x -0.2143049E-10 GRAD(Rho)y -0.2214596E-11 GRAD(Rho)z -0.1722785E-10 Laplacian 0.8764048E+00 (-1/4)Del**2(Rho)) -0.2191012E+00 Diamond 0.3134037E+01 Metallicity 0.7403223E+01 Ellipticity 0.4521934E-02 Gb(Abramov) 0.4164100E+00 Vb(Abramov) -0.6137188E+00 Hb(Abramov) -0.1973088E+00 Ex_ueg -0.1115480E+00 Ec_ueg -0.1459648E-01 Delta_ex -0.1061438E+00 Delta_ec 0.1929745E-01 Delta_et -0.2673462E+00 Pxc 0.7642117E+01 Qxc -0.5500409E+01 3,-1 46 3 +1 0.100674 0.860125 2.895250 Rho 0.7338917E-02 |GRAD(Rho)| 0.4079998E-12 GRAD(Rho)x -0.2728393E-12 GRAD(Rho)y 0.7328106E-13 GRAD(Rho)z -0.2943678E-12 Laplacian 0.2980466E-01 (-1/4)Del**2(Rho)) -0.7451164E-02 Diamond 0.8353738E-03 Metallicity 0.6407900E+00 Ellipticity -0.1693485E+01 Gb(Abramov) 0.5763214E-02 Vb(Abramov) -0.4075265E-02 Hb(Abramov) 0.1687949E-02 Ex_ueg -0.1053322E-02 Ec_ueg -0.2489141E-03 Delta_ex -0.1415631E-02 Delta_ec 0.6108485E-03 Delta_et -0.3845116E-02 Pxc 0.4231668E+01 Qxc -0.2317483E+01 3,+1 47 3 -1 -2.754406 -1.761991 0.821914 Rho 0.2478874E+00 |GRAD(Rho)| 0.5305345E-15 GRAD(Rho)x -0.3727487E-15 GRAD(Rho)y -0.2618890E-15 GRAD(Rho)z 0.2719179E-15 Laplacian 0.9249051E+00 (-1/4)Del**2(Rho)) -0.2312263E+00 Diamond 0.3378704E+01 Metallicity 0.7287975E+01 Ellipticity 0.1961724E-01 Gb(Abramov) 0.4350127E+00 Vb(Abramov) -0.6387992E+00 Hb(Abramov) -0.2037864E+00 Ex_ueg -0.1150070E+00 Ec_ueg -0.1498605E-01 Delta_ex -0.1125834E+00 Delta_ec 0.2003279E-01 Delta_et -0.2768226E+00 Pxc 0.7674272E+01 Qxc -0.5619953E+01 3,-1 48 3 -1 -2.225333 -1.290125 -0.472987 Rho 0.1251371E+00 |GRAD(Rho)| 0.1342047E-14 GRAD(Rho)x -0.1002287E-14 GRAD(Rho)y -0.7332324E-15 GRAD(Rho)z -0.5088025E-15 Laplacian 0.5337104E+00 (-1/4)Del**2(Rho)) -0.1334276E+00 Diamond 0.8850356E+00 Metallicity 0.4042199E+01 Ellipticity 0.2424097E-01 Gb(Abramov) 0.1788419E+00 Vb(Abramov) -0.2242562E+00 Hb(Abramov) -0.4541428E-01 Ex_ueg -0.4622744E-01 Ec_ueg -0.6871489E-02 Delta_ex -0.5503920E-01 Delta_ec 0.1449078E-01 Delta_et -0.1881937E+00 Pxc 0.6727428E+01 Qxc -0.3798223E+01 3,-1 49 3 -1 -2.124573 -0.341019 1.497019 Rho 0.6829717E-02 |GRAD(Rho)| 0.5517586E-16 GRAD(Rho)x 0.4936376E-16 GRAD(Rho)y -0.3115898E-17 GRAD(Rho)z -0.2445171E-16 Laplacian 0.2407887E-01 (-1/4)Del**2(Rho)) -0.6019718E-02 Diamond 0.8425903E-03 Metallicity 0.7035822E+00 Ellipticity 0.1813950E+02 Gb(Abramov) 0.4719040E-02 Vb(Abramov) -0.3418362E-02 Hb(Abramov) 0.1300678E-02 Ex_ueg -0.9570222E-03 Ec_ueg -0.2264833E-03 Delta_ex -0.1266035E-02 Delta_ec 0.7453969E-03 Delta_et -0.4449160E-02 Pxc 0.4225575E+01 Qxc -0.1698471E+01 3,-1 50 3 +1 -1.335015 2.327093 0.965864 Rho 0.6657532E-02 |GRAD(Rho)| 0.2348679E-12 GRAD(Rho)x 0.2258563E-12 GRAD(Rho)y -0.1405002E-13 GRAD(Rho)z -0.6288446E-13 Laplacian 0.2641444E-01 (-1/4)Del**2(Rho)) -0.6603609E-02 Diamond 0.6582752E-03 Metallicity 0.6146491E+00 Ellipticity -0.1700681E+01 Gb(Abramov) 0.5078890E-02 Vb(Abramov) -0.3554171E-02 Hb(Abramov) 0.1524719E-02 Ex_ueg -0.9249880E-03 Ec_ueg -0.2189260E-03 Delta_ex -0.1232832E-02 Delta_ec 0.5519740E-03 Delta_et -0.3374304E-02 Pxc 0.4225116E+01 Qxc -0.2233497E+01 3,+1 51 3 +1 -1.417782 1.905605 -1.174285 Rho 0.3061875E-01 |GRAD(Rho)| 0.3559456E-16 GRAD(Rho)x 0.3113440E-16 GRAD(Rho)y -0.1697691E-16 GRAD(Rho)z 0.3066984E-17 Laplacian 0.1234490E+00 (-1/4)Del**2(Rho)) -0.3086225E-01 Diamond 0.2008390E-01 Metallicity 0.1672777E+01 Ellipticity -0.3347145E+01 Gb(Abramov) 0.2917911E-01 Vb(Abramov) -0.2749597E-01 Hb(Abramov) 0.1683141E-02 Ex_ueg -0.7074595E-02 Ec_ueg -0.1375567E-02 Delta_ex -0.8003113E-02 Delta_ec 0.1907757E-02 Delta_et -0.1769428E-01 Pxc 0.5143040E+01 Qxc -0.4195038E+01 3,+1 52 3 -1 -1.689987 2.402513 1.415234 Rho 0.7629134E-02 |GRAD(Rho)| 0.3995559E-15 GRAD(Rho)x 0.3936760E-15 GRAD(Rho)y -0.4839771E-16 GRAD(Rho)z -0.4818506E-16 Laplacian 0.3060717E-01 (-1/4)Del**2(Rho)) -0.7651793E-02 Diamond 0.1675523E-02 Metallicity 0.6656542E+00 Ellipticity 0.3330404E+00 Gb(Abramov) 0.5950104E-02 Vb(Abramov) -0.4248414E-02 Hb(Abramov) 0.1701690E-02 Ex_ueg -0.1109223E-02 Ec_ueg -0.2617525E-03 Delta_ex -0.1874607E-02 Delta_ec 0.1355340E-02 Delta_et -0.8204872E-02 Pxc 0.4237677E+01 Qxc -0.1383127E+01 3,-1 53 3 -1 -1.525614 3.197981 -1.175528 Rho 0.1237971E+00 |GRAD(Rho)| 0.2047656E-15 GRAD(Rho)x 0.4347651E-16 GRAD(Rho)y 0.1830337E-15 GRAD(Rho)z -0.8085438E-16 Laplacian 0.4677664E+00 (-1/4)Del**2(Rho)) -0.1169416E+00 Diamond 0.7657689E+00 Metallicity 0.4530035E+01 Ellipticity 0.1851967E-01 Gb(Abramov) 0.1662527E+00 Vb(Abramov) -0.2155637E+00 Hb(Abramov) -0.4931107E-01 Ex_ueg -0.4556860E-01 Ec_ueg -0.6787914E-02 Delta_ex -0.4811582E-01 Delta_ec 0.1273366E-01 Delta_et -0.1650673E+00 Pxc 0.6713197E+01 Qxc -0.3778631E+01 3,-1 54 3 -1 -1.583878 -2.653225 0.910819 Rho 0.1153292E+00 |GRAD(Rho)| 0.3125080E-15 GRAD(Rho)x -0.2807406E-16 GRAD(Rho)y -0.1164433E-15 GRAD(Rho)z 0.2886417E-15 Laplacian 0.4455393E+00 (-1/4)Del**2(Rho)) -0.1113848E+00 Diamond 0.6724196E+00 Metallicity 0.4226289E+01 Ellipticity 0.2809013E-01 Gb(Abramov) 0.1527140E+00 Vb(Abramov) -0.1940431E+00 Hb(Abramov) -0.4132914E-01 Ex_ueg -0.4146077E-01 Ec_ueg -0.6262650E-02 Delta_ex -0.4510312E-01 Delta_ec 0.1239447E-01 Delta_et -0.1587415E+00 Pxc 0.6620324E+01 Qxc -0.3638972E+01 3,-1 55 3 -1 -1.197642 -2.433571 -0.517784 Rho 0.5119917E-01 |GRAD(Rho)| 0.1486351E-15 GRAD(Rho)x 0.6783125E-16 GRAD(Rho)y -0.1617642E-16 GRAD(Rho)z -0.1312617E-15 Laplacian 0.1970440E+00 (-1/4)Del**2(Rho)) -0.4926100E-01 Diamond 0.1047957E+00 Metallicity 0.2468812E+01 Ellipticity 0.4243453E-01 Gb(Abramov) 0.5311003E-01 Vb(Abramov) -0.5695906E-01 Hb(Abramov) -0.3849029E-02 Ex_ueg -0.1404114E-01 Ec_ueg -0.2481266E-02 Delta_ex -0.1638474E-01 Delta_ec 0.5992208E-02 Delta_et -0.6361538E-01 Pxc 0.5658860E+01 Qxc -0.2734341E+01 3,-1 56 3 +1 0.734788 -2.016782 0.367954 Rho 0.1956687E-01 |GRAD(Rho)| 0.5043586E-14 GRAD(Rho)x -0.3981338E-14 GRAD(Rho)y -0.2803630E-14 GRAD(Rho)z -0.1313911E-14 Laplacian 0.6815336E-01 (-1/4)Del**2(Rho)) -0.1703834E-01 Diamond 0.4657066E-02 Metallicity 0.1436574E+01 Ellipticity -0.1796806E+01 Gb(Abramov) 0.1543837E-01 Vb(Abramov) -0.1383840E-01 Hb(Abramov) 0.1599973E-02 Ex_ueg -0.3894158E-02 Ec_ueg -0.8192612E-03 Delta_ex -0.3715386E-02 Delta_ec 0.6976586E-03 Delta_et -0.5969984E-02 Pxc 0.4753256E+01 Qxc -0.5325507E+01 3,+1 57 3 -1 -1.139077 -1.520618 0.465887 Rho 0.6331637E-01 |GRAD(Rho)| 0.3587952E-16 GRAD(Rho)x -0.3094381E-16 GRAD(Rho)y -0.1504754E-16 GRAD(Rho)z -0.1016821E-16 Laplacian 0.2406677E+00 (-1/4)Del**2(Rho)) -0.6016692E-01 Diamond 0.1649835E+00 Metallicity 0.2879975E+01 Ellipticity 0.1939477E-01 Gb(Abramov) 0.6899115E-01 Vb(Abramov) -0.7781538E-01 Hb(Abramov) -0.8824229E-02 Ex_ueg -0.1863830E-01 Ec_ueg -0.3163198E-02 Delta_ex -0.2093358E-01 Delta_ec 0.6978445E-02 Delta_et -0.7807828E-01 Pxc 0.5892235E+01 Qxc -0.2999748E+01 3,-1 58 3 -1 -2.198535 1.939332 -1.880282 Rho 0.1546375E+00 |GRAD(Rho)| 0.2682673E-15 GRAD(Rho)x -0.8268333E-16 GRAD(Rho)y 0.2531070E-15 GRAD(Rho)z 0.3267514E-16 Laplacian 0.5905974E+00 (-1/4)Del**2(Rho)) -0.1476493E+00 Diamond 0.1242269E+01 Metallicity 0.5198123E+01 Ellipticity 0.5640496E-01 Gb(Abramov) 0.2263495E+00 Vb(Abramov) -0.3050496E+00 Hb(Abramov) -0.7870012E-01 Ex_ueg -0.6130157E-01 Ec_ueg -0.8741041E-02 Delta_ex -0.6391012E-01 Delta_ec 0.1488581E-01 Delta_et -0.1990194E+00 Pxc 0.7013075E+01 Qxc -0.4293359E+01 3,-1 59 3 +1 -1.232237 -0.042577 -0.161641 Rho 0.1114834E-01 |GRAD(Rho)| 0.1837047E-16 GRAD(Rho)x -0.1414153E-16 GRAD(Rho)y 0.1504145E-17 GRAD(Rho)z -0.1162878E-16 Laplacian 0.4437395E-01 (-1/4)Del**2(Rho)) -0.1109349E-01 Diamond 0.1646412E-02 Metallicity 0.8639775E+00 Ellipticity -0.1492466E+01 Gb(Abramov) 0.8993078E-02 Vb(Abramov) -0.6892670E-02 Hb(Abramov) 0.2100408E-02 Ex_ueg -0.1839355E-02 Ec_ueg -0.4203977E-03 Delta_ex -0.2151780E-02 Delta_ec 0.5981669E-03 Delta_et -0.4387248E-02 Pxc 0.4375274E+01 Qxc -0.3597291E+01 3,+1 60 3 +1 -0.713430 -2.078055 1.091441 Rho 0.3311183E-01 |GRAD(Rho)| 0.2141739E-12 GRAD(Rho)x 0.9170037E-13 GRAD(Rho)y -0.1364922E-12 GRAD(Rho)z 0.1372274E-12 Laplacian 0.1370592E+00 (-1/4)Del**2(Rho)) -0.3426479E-01 Diamond 0.2753770E-01 Metallicity 0.1716632E+01 Ellipticity -0.8249932E+01 Gb(Abramov) 0.3264654E-01 Vb(Abramov) -0.3102828E-01 Hb(Abramov) 0.1618260E-02 Ex_ueg -0.7852888E-02 Ec_ueg -0.1505208E-02 Delta_ex -0.9279552E-02 Delta_ec 0.2477016E-02 Delta_et -0.2338051E-01 Pxc 0.5217144E+01 Qxc -0.3746262E+01 3,+1 61 3 -1 -1.426463 0.939794 -2.679808 Rho 0.1876541E+00 |GRAD(Rho)| 0.1171590E-10 GRAD(Rho)x 0.9542960E-11 GRAD(Rho)y -0.3666776E-12 GRAD(Rho)z -0.6786739E-11 Laplacian 0.6951354E+00 (-1/4)Del**2(Rho)) -0.1737838E+00 Diamond 0.1852705E+01 Metallicity 0.6097340E+01 Ellipticity 0.5667006E-01 Gb(Abramov) 0.2924591E+00 Vb(Abramov) -0.4111344E+00 Hb(Abramov) -0.1186753E+00 Ex_ueg -0.7934673E-01 Ec_ueg -0.1089610E-01 Delta_ex -0.7900821E-01 Delta_ec 0.1677137E-01 Delta_et -0.2296522E+00 Pxc 0.7282122E+01 Qxc -0.4710898E+01 3,-1 62 3 -1 -1.336522 1.190690 -1.254916 Rho 0.4360831E-01 |GRAD(Rho)| 0.7688364E-16 GRAD(Rho)x 0.1759520E-16 GRAD(Rho)y 0.3682052E-17 GRAD(Rho)z 0.7475256E-16 Laplacian 0.1770154E+00 (-1/4)Del**2(Rho)) -0.4425385E-01 Diamond 0.7465823E-01 Metallicity 0.2103217E+01 Ellipticity 0.4544303E-01 Gb(Abramov) 0.4501515E-01 Vb(Abramov) -0.4577644E-01 Hb(Abramov) -0.7612930E-03 Ex_ueg -0.1133646E-01 Ec_ueg -0.2064736E-02 Delta_ex -0.1408753E-01 Delta_ec 0.5293487E-02 Delta_et -0.5384276E-01 Pxc 0.5490511E+01 Qxc -0.2661295E+01 3,-1 63 3 +1 1.359693 -0.335259 0.568958 Rho 0.6813058E-02 |GRAD(Rho)| 0.1290261E-13 GRAD(Rho)x -0.8807249E-14 GRAD(Rho)y 0.6491182E-14 GRAD(Rho)z 0.6839169E-14 Laplacian 0.2670271E-01 (-1/4)Del**2(Rho)) -0.6675678E-02 Diamond 0.5302447E-03 Metallicity 0.6318703E+00 Ellipticity -0.1372642E+01 Gb(Abramov) 0.5153479E-02 Vb(Abramov) -0.3631280E-02 Hb(Abramov) 0.1522199E-02 Ex_ueg -0.9539110E-03 Ec_ueg -0.2257515E-03 Delta_ex -0.1156754E-02 Delta_ec 0.3864412E-03 Delta_et -0.2477431E-02 Pxc 0.4225491E+01 Qxc -0.2993350E+01 3,+1 64 3 +1 1.208289 1.255864 -0.193138 Rho 0.6723985E-02 |GRAD(Rho)| 0.5054562E-17 GRAD(Rho)x -0.7277940E-18 GRAD(Rho)y -0.9995393E-18 GRAD(Rho)z 0.4901004E-17 Laplacian 0.2624287E-01 (-1/4)Del**2(Rho)) -0.6560717E-02 Diamond 0.5013711E-03 Metallicity 0.6289939E+00 Ellipticity -0.1351974E+01 Gb(Abramov) 0.5061586E-02 Vb(Abramov) -0.3562456E-02 Hb(Abramov) 0.1499130E-02 Ex_ueg -0.9373188E-03 Ec_ueg -0.2218410E-03 Delta_ex -0.1126580E-02 Delta_ec 0.3680450E-03 Delta_et -0.2361219E-02 Pxc 0.4225183E+01 Qxc -0.3060983E+01 3,+1 65 3 +1 1.462562 2.486255 -0.336819 Rho 0.4078513E-02 |GRAD(Rho)| 0.2014980E-10 GRAD(Rho)x -0.1263808E-10 GRAD(Rho)y 0.1211610E-10 GRAD(Rho)z 0.9974646E-11 Laplacian 0.1672968E-01 (-1/4)Del**2(Rho)) -0.4182420E-02 Diamond 0.2698286E-03 Metallicity 0.4288400E+00 Ellipticity -0.1740421E+01 Gb(Abramov) 0.3087211E-02 Vb(Abramov) -0.1992003E-02 Hb(Abramov) 0.1095208E-02 Ex_ueg -0.4812686E-03 Ec_ueg -0.1074756E-03 Delta_ex -0.7674364E-03 Delta_ec 0.4682789E-03 Delta_et -0.2415999E-02 Pxc 0.4477935E+01 Qxc -0.1638845E+01 3,+1 66 3 -1 -1.443440 3.733471 0.150188 Rho 0.1627396E+00 |GRAD(Rho)| 0.1776772E-15 GRAD(Rho)x -0.1240327E-15 GRAD(Rho)y 0.4690191E-16 GRAD(Rho)z 0.1182594E-15 Laplacian 0.6446566E+00 (-1/4)Del**2(Rho)) -0.1611642E+00 Diamond 0.1472503E+01 Metallicity 0.5185292E+01 Ellipticity 0.1225870E+00 Gb(Abramov) 0.2467233E+00 Vb(Abramov) -0.3322825E+00 Hb(Abramov) -0.8555916E-01 Ex_ueg -0.6562096E-01 Ec_ueg -0.9263955E-02 Delta_ex -0.7092248E-01 Delta_ec 0.1653089E-01 Delta_et -0.2237511E+00 Pxc 0.7083471E+01 Qxc -0.4290301E+01 3,-1 67 3 -1 0.195480 -1.852408 1.417071 Rho 0.5028083E-01 |GRAD(Rho)| 0.1631198E-15 GRAD(Rho)x -0.4355507E-16 GRAD(Rho)y 0.1247417E-15 GRAD(Rho)z -0.9565840E-16 Laplacian 0.1971385E+00 (-1/4)Del**2(Rho)) -0.4928463E-01 Diamond 0.9768045E-01 Metallicity 0.2394302E+01 Ellipticity 0.4435921E-01 Gb(Abramov) 0.5252347E-01 Vb(Abramov) -0.5576231E-01 Hb(Abramov) -0.3238841E-02 Ex_ueg -0.1370634E-01 Ec_ueg -0.2430403E-02 Delta_ex -0.1612074E-01 Delta_ec 0.5643167E-02 Delta_et -0.5952641E-01 Pxc 0.5639535E+01 Qxc -0.2856684E+01 3,-1 68 3 +1 -0.534646 -1.914628 -0.186130 Rho 0.2462434E-01 |GRAD(Rho)| 0.1708749E-16 GRAD(Rho)x -0.9012133E-19 GRAD(Rho)y 0.1553976E-16 GRAD(Rho)z -0.7105640E-17 Laplacian 0.9387795E-01 (-1/4)Del**2(Rho)) -0.2346949E-01 Diamond 0.1185698E-01 Metallicity 0.1529880E+01 Ellipticity -0.3502462E+01 Gb(Abramov) 0.2163057E-01 Vb(Abramov) -0.1979166E-01 Hb(Abramov) 0.1838914E-02 Ex_ueg -0.5291002E-02 Ec_ueg -0.1069819E-02 Delta_ex -0.5796534E-02 Delta_ec 0.1559804E-02 Delta_et -0.1372579E-01 Pxc 0.4945698E+01 Qxc -0.3716194E+01 3,+1 69 3 +1 0.311491 -0.128674 -0.705983 Rho 0.6096419E-02 |GRAD(Rho)| 0.8230815E-14 GRAD(Rho)x 0.4374746E-14 GRAD(Rho)y -0.5170777E-14 GRAD(Rho)z -0.4676642E-14 Laplacian 0.2351532E-01 (-1/4)Del**2(Rho)) -0.5878830E-02 Diamond 0.4100650E-03 Metallicity 0.5961931E+00 Ellipticity -0.1369799E+01 Gb(Abramov) 0.4503373E-02 Vb(Abramov) -0.3127916E-02 Hb(Abramov) 0.1375457E-02 Ex_ueg -0.8225295E-03 Ec_ueg -0.1943971E-03 Delta_ex -0.9973616E-03 Delta_ec 0.3511142E-03 Delta_et -0.2176743E-02 Pxc 0.4231182E+01 Qxc -0.2840562E+01 3,+1 70 3 +1 0.386339 2.233887 0.703667 Rho 0.1075101E-01 |GRAD(Rho)| 0.2255904E-16 GRAD(Rho)x 0.1157977E-16 GRAD(Rho)y 0.1567384E-16 GRAD(Rho)z 0.1136442E-16 Laplacian 0.4317580E-01 (-1/4)Del**2(Rho)) -0.1079395E-01 Diamond 0.1493678E-02 Metallicity 0.8358370E+00 Ellipticity -0.1443465E+01 Gb(Abramov) 0.8699630E-02 Vb(Abramov) -0.6605311E-02 Hb(Abramov) 0.2094319E-02 Ex_ueg -0.1752471E-02 Ec_ueg -0.4022227E-03 Delta_ex -0.2063735E-02 Delta_ec 0.5637029E-03 Delta_et -0.4111494E-02 Pxc 0.4356967E+01 Qxc -0.3661032E+01 3,+1 71 3 +1 -0.355539 1.209229 -1.827801 Rho 0.2035745E-01 |GRAD(Rho)| 0.2246709E-16 GRAD(Rho)x -0.1382459E-16 GRAD(Rho)y -0.5274005E-18 GRAD(Rho)z 0.1770233E-16 Laplacian 0.7253807E-01 (-1/4)Del**2(Rho)) -0.1813452E-01 Diamond 0.5952785E-02 Metallicity 0.1441849E+01 Ellipticity -0.2157253E+01 Gb(Abramov) 0.1644755E-01 Vb(Abramov) -0.1476058E-01 Hb(Abramov) 0.1686968E-02 Ex_ueg -0.4105345E-02 Ec_ueg -0.8579371E-03 Delta_ex -0.4100932E-02 Delta_ec 0.9250915E-03 Delta_et -0.7870529E-02 Pxc 0.4785136E+01 Qxc -0.4433002E+01 3,+1 72 3 -1 -0.919123 0.859616 1.624727 Rho 0.2130451E+00 |GRAD(Rho)| 0.7706691E-14 GRAD(Rho)x 0.5419276E-14 GRAD(Rho)y -0.1672273E-14 GRAD(Rho)z -0.5218048E-14 Laplacian 0.6238174E+00 (-1/4)Del**2(Rho)) -0.1559543E+00 Diamond 0.1825676E+01 Metallicity 0.8394763E+01 Ellipticity 0.2165842E-02 Gb(Abramov) 0.3221695E+00 Vb(Abramov) -0.4883847E+00 Hb(Abramov) -0.1662152E+00 Ex_ueg -0.9397534E-01 Ec_ueg -0.1259574E-01 Delta_ex -0.7253982E-01 Delta_ec 0.1330477E-01 Delta_et -0.1795843E+00 Pxc 0.7460884E+01 Qxc -0.5452167E+01 3,-1 73 3 +3 1.703210 -0.797270 1.334836 Rho 0.4169590E-02 |GRAD(Rho)| 0.7641238E-17 GRAD(Rho)x -0.1832453E-18 GRAD(Rho)y -0.2889063E-18 GRAD(Rho)z 0.7633575E-17 Laplacian 0.1681332E-01 (-1/4)Del**2(Rho)) -0.4203329E-02 Diamond 0.1557580E-03 Metallicity 0.4427060E+00 Ellipticity -0.3710320E+00 Gb(Abramov) 0.3112359E-02 Vb(Abramov) -0.2021389E-02 Hb(Abramov) 0.1090970E-02 Ex_ueg -0.4956512E-03 Ec_ueg -0.1113538E-03 Delta_ex -0.6284037E-03 Delta_ec 0.2095892E-03 Delta_et -0.1209100E-02 Pxc 0.4451139E+01 Qxc -0.2998264E+01 3,+3 74 3 -1 -0.442364 0.939428 3.241293 Rho 0.8822446E-02 |GRAD(Rho)| 0.3507138E-14 GRAD(Rho)x 0.2697539E-14 GRAD(Rho)y -0.7663417E-15 GRAD(Rho)z -0.2106187E-14 Laplacian 0.3612272E-01 (-1/4)Del**2(Rho)) -0.9030680E-02 Diamond 0.2371038E-02 Metallicity 0.7185898E+00 Ellipticity 0.2901350E+00 Gb(Abramov) 0.7102013E-02 Vb(Abramov) -0.5173345E-02 Hb(Abramov) 0.1928668E-02 Ex_ueg -0.1346389E-02 Ec_ueg -0.3149439E-03 Delta_ex -0.2257620E-02 Delta_ec 0.1573621E-02 Delta_et -0.9967847E-02 Pxc 0.4275010E+01 Qxc -0.1434666E+01 3,-1 75 3 -1 -0.415522 1.036201 0.341532 Rho 0.1636780E+00 |GRAD(Rho)| 0.2026552E-13 GRAD(Rho)x 0.1543470E-14 GRAD(Rho)y -0.1420912E-13 GRAD(Rho)z -0.1436698E-13 Laplacian 0.4087402E+00 (-1/4)Del**2(Rho)) -0.1021851E+00 Diamond 0.9384064E+00 Metallicity 0.8256889E+01 Ellipticity 0.5341173E-02 Gb(Abramov) 0.2087451E+00 Vb(Abramov) -0.3153052E+00 Hb(Abramov) -0.1065601E+00 Ex_ueg -0.6612600E-01 Ec_ueg -0.9324779E-02 Delta_ex -0.4501682E-01 Delta_ec 0.1043936E-01 Delta_et -0.1413398E+00 Pxc 0.7091428E+01 Qxc -0.4312222E+01 3,-1 76 3 -1 -0.828586 4.551670 -0.923397 Rho 0.2592174E+00 |GRAD(Rho)| 0.1631161E-13 GRAD(Rho)x 0.4754348E-14 GRAD(Rho)y 0.1557153E-13 GRAD(Rho)z 0.9961650E-15 Laplacian 0.9773508E+00 (-1/4)Del**2(Rho)) -0.2443377E+00 Diamond 0.3767718E+01 Metallicity 0.7430241E+01 Ellipticity 0.1932512E-02 Gb(Abramov) 0.4654732E+00 Vb(Abramov) -0.6866086E+00 Hb(Abramov) -0.2211354E+00 Ex_ueg -0.1220686E+00 Ec_ueg -0.1577766E-01 Delta_ex -0.1203750E+00 Delta_ec 0.2088084E-01 Delta_et -0.2887211E+00 Pxc 0.7736798E+01 Qxc -0.5764852E+01 3,-1 77 3 -1 -0.266383 -0.141769 0.920263 Rho 0.1594347E+00 |GRAD(Rho)| 0.1788327E-13 GRAD(Rho)x -0.1561685E-14 GRAD(Rho)y 0.1743397E-13 GRAD(Rho)z 0.3664603E-14 Laplacian 0.3880203E+00 (-1/4)Del**2(Rho)) -0.9700508E-01 Diamond 0.8629760E+00 Metallicity 0.8325238E+01 Ellipticity 0.1010777E-01 Gb(Abramov) 0.1992685E+00 Vb(Abramov) -0.3015318E+00 Hb(Abramov) -0.1022634E+00 Ex_ueg -0.6385018E-01 Ec_ueg -0.9050179E-02 Delta_ex -0.4245685E-01 Delta_ec 0.9972386E-02 Delta_et -0.1345370E+00 Pxc 0.7055128E+01 Qxc -0.4257442E+01 3,-1 78 3 -1 0.529575 -1.571735 -0.176719 Rho 0.2837638E-01 |GRAD(Rho)| 0.1691871E-15 GRAD(Rho)x 0.5109409E-16 GRAD(Rho)y -0.7760950E-16 GRAD(Rho)z -0.1413876E-15 Laplacian 0.1104426E+00 (-1/4)Del**2(Rho)) -0.2761065E-01 Diamond 0.2484184E-01 Metallicity 0.1647169E+01 Ellipticity 0.2558686E+00 Gb(Abramov) 0.2598700E-01 Vb(Abramov) -0.2436335E-01 Hb(Abramov) 0.1623650E-02 Ex_ueg -0.6392356E-02 Ec_ueg -0.1260167E-02 Delta_ex -0.7807424E-02 Delta_ec 0.3125923E-02 Delta_et -0.2828186E-01 Pxc 0.5072627E+01 Qxc -0.2497638E+01 3,-1 79 3 -1 0.011365 3.694484 0.057586 Rho 0.1407337E+00 |GRAD(Rho)| 0.1612541E-13 GRAD(Rho)x -0.2085815E-14 GRAD(Rho)y 0.4939631E-14 GRAD(Rho)z 0.1520783E-13 Laplacian 0.5944859E+00 (-1/4)Del**2(Rho)) -0.1486215E+00 Diamond 0.1124247E+01 Metallicity 0.4413690E+01 Ellipticity 0.2654168E-01 Gb(Abramov) 0.2084092E+00 Vb(Abramov) -0.2681969E+00 Hb(Abramov) -0.5978769E-01 Ex_ueg -0.5406496E-01 Ec_ueg -0.7853002E-02 Delta_ex -0.6294404E-01 Delta_ec 0.1548379E-01 Delta_et -0.2045689E+00 Pxc 0.6884623E+01 Qxc -0.4065157E+01 3,-1 80 3 +1 0.003716 -1.829672 -0.272294 Rho 0.2504723E-01 |GRAD(Rho)| 0.2488683E-16 GRAD(Rho)x -0.2066221E-16 GRAD(Rho)y 0.1315737E-16 GRAD(Rho)z 0.4394394E-17 Laplacian 0.9719802E-01 (-1/4)Del**2(Rho)) -0.2429951E-01 Diamond 0.1354642E-01 Metallicity 0.1520158E+01 Ellipticity -0.6788461E+01 Gb(Abramov) 0.2235618E-01 Vb(Abramov) -0.2041286E-01 Hb(Abramov) 0.1943322E-02 Ex_ueg -0.5412502E-02 Ec_ueg -0.1091093E-02 Delta_ex -0.6135005E-02 Delta_ec 0.1804290E-02 Delta_et -0.1589843E-01 Pxc 0.4960626E+01 Qxc -0.3400233E+01 3,+1 81 3 -1 -0.160891 -1.859298 -0.251089 Rho 0.2509984E-01 |GRAD(Rho)| 0.8339127E-16 GRAD(Rho)x 0.4891194E-17 GRAD(Rho)y -0.4833926E-16 GRAD(Rho)z -0.6777533E-16 Laplacian 0.1015398E+00 (-1/4)Del**2(Rho)) -0.2538494E-01 Diamond 0.1631941E-01 Metallicity 0.1460254E+01 Ellipticity 0.7486977E+01 Gb(Abramov) 0.2310138E-01 Vb(Abramov) -0.2081781E-01 Hb(Abramov) 0.2283569E-02 Ex_ueg -0.5427664E-02 Ec_ueg -0.1093742E-02 Delta_ex -0.6642375E-02 Delta_ec 0.2295142E-02 Delta_et -0.2014833E-01 Pxc 0.4962471E+01 Qxc -0.2894102E+01 3,-1 82 3 +1 0.731374 -0.399155 1.976001 Rho 0.1032411E-01 |GRAD(Rho)| 0.4163952E-17 GRAD(Rho)x 0.1550997E-17 GRAD(Rho)y -0.1244940E-17 GRAD(Rho)z -0.3658282E-17 Laplacian 0.4093038E-01 (-1/4)Del**2(Rho)) -0.1023259E-01 Diamond 0.1367185E-02 Metallicity 0.8241158E+00 Ellipticity -0.1465543E+01 Gb(Abramov) 0.8227203E-02 Vb(Abramov) -0.6221812E-02 Hb(Abramov) 0.2005391E-02 Ex_ueg -0.1660307E-02 Ec_ueg -0.3827674E-03 Delta_ex -0.1945578E-02 Delta_ec 0.5517700E-03 Delta_et -0.3969976E-02 Pxc 0.4337640E+01 Qxc -0.3526067E+01 3,+1 83 3 -1 -0.118235 3.349065 -1.385760 Rho 0.1132963E+00 |GRAD(Rho)| 0.1228318E-15 GRAD(Rho)x -0.5040185E-16 GRAD(Rho)y -0.4947011E-16 GRAD(Rho)z 0.1004988E-15 Laplacian 0.4487428E+00 (-1/4)Del**2(Rho)) -0.1121857E+00 Diamond 0.6561708E+00 Metallicity 0.4073571E+01 Ellipticity 0.2549158E-01 Gb(Abramov) 0.1509565E+00 Vb(Abramov) -0.1897274E+00 Hb(Abramov) -0.3877083E-01 Ex_ueg -0.4048922E-01 Ec_ueg -0.6137306E-02 Delta_ex -0.4514003E-01 Delta_ec 0.1235974E-01 Delta_et -0.1575188E+00 Pxc 0.6597230E+01 Qxc -0.3652182E+01 3,-1 84 3 -1 -0.319651 -2.978306 1.815365 Rho 0.1752573E+00 |GRAD(Rho)| 0.2871692E-14 GRAD(Rho)x 0.2711644E-14 GRAD(Rho)y 0.3088621E-15 GRAD(Rho)z 0.8934232E-15 Laplacian 0.6690257E+00 (-1/4)Del**2(Rho)) -0.1672564E+00 Diamond 0.1645510E+01 Metallicity 0.5653237E+01 Ellipticity 0.6475843E-01 Gb(Abramov) 0.2690943E+00 Vb(Abramov) -0.3709322E+00 Hb(Abramov) -0.1018379E+00 Ex_ueg -0.7243579E-01 Ec_ueg -0.1007950E-01 Delta_ex -0.7476794E-01 Delta_ec 0.1647634E-01 Delta_et -0.2241066E+00 Pxc 0.7186446E+01 Qxc -0.4537897E+01 3,-1 85 3 -1 0.417807 -2.469790 -1.140583 Rho 0.2016476E+00 |GRAD(Rho)| 0.2095335E-13 GRAD(Rho)x 0.1401928E-13 GRAD(Rho)y 0.1464974E-13 GRAD(Rho)z -0.5280907E-14 Laplacian 0.7487790E+00 (-1/4)Del**2(Rho)) -0.1871948E+00 Diamond 0.2155764E+01 Metallicity 0.6381379E+01 Ellipticity 0.6121799E-01 Gb(Abramov) 0.3238900E+00 Vb(Abramov) -0.4605852E+00 Hb(Abramov) -0.1366952E+00 Ex_ueg -0.8733248E-01 Ec_ueg -0.1182835E-01 Delta_ex -0.8653870E-01 Delta_ec 0.1747875E-01 Delta_et -0.2400883E+00 Pxc 0.7383319E+01 Qxc -0.4951080E+01 3,-1 86 3 +1 2.447815 1.745999 1.136560 Rho 0.2157976E-01 |GRAD(Rho)| 0.6175029E-13 GRAD(Rho)x -0.4139066E-13 GRAD(Rho)y -0.4541334E-13 GRAD(Rho)z -0.6127056E-14 Laplacian 0.7543338E-01 (-1/4)Del**2(Rho)) -0.1885835E-01 Diamond 0.6879171E-02 Metallicity 0.1528014E+01 Ellipticity -0.2449906E+01 Gb(Abramov) 0.1737487E-01 Vb(Abramov) -0.1589138E-01 Hb(Abramov) 0.1483480E-02 Ex_ueg -0.4437249E-02 Ec_ueg -0.9181020E-03 Delta_ex -0.4355849E-02 Delta_ec 0.1001899E-02 Delta_et -0.8619146E-02 Pxc 0.4833068E+01 Qxc -0.4347595E+01 3,+1 87 3 -1 0.314805 1.396849 -1.414019 Rho 0.3264913E-01 |GRAD(Rho)| 0.1006631E-15 GRAD(Rho)x 0.7748239E-16 GRAD(Rho)y 0.1974546E-18 GRAD(Rho)z -0.6426121E-16 Laplacian 0.1276821E+00 (-1/4)Del**2(Rho)) -0.3192053E-01 Diamond 0.3542954E-01 Metallicity 0.1799986E+01 Ellipticity 0.1645024E+00 Gb(Abramov) 0.3085644E-01 Vb(Abramov) -0.2979234E-01 Hb(Abramov) 0.1064093E-02 Ex_ueg -0.7706914E-02 Ec_ueg -0.1481045E-02 Delta_ex -0.9393226E-02 Delta_ec 0.3702350E-02 Delta_et -0.3481237E-01 Pxc 0.5203702E+01 Qxc -0.2537098E+01 3,-1 88 3 +1 2.042199 -0.944733 1.473270 Rho 0.4324077E-02 |GRAD(Rho)| 0.4654147E-17 GRAD(Rho)x -0.1183572E-17 GRAD(Rho)y 0.7194912E-18 GRAD(Rho)z 0.4443262E-17 Laplacian 0.1745380E-01 (-1/4)Del**2(Rho)) -0.4363451E-02 Diamond 0.3020421E-03 Metallicity 0.4531188E+00 Ellipticity -0.1870867E+01 Gb(Abramov) 0.3238494E-02 Vb(Abramov) -0.2113538E-02 Hb(Abramov) 0.1124957E-02 Ex_ueg -0.5202870E-03 Ec_ueg -0.1179421E-03 Delta_ex -0.8070818E-03 Delta_ec 0.4835687E-03 Delta_et -0.2540993E-02 Pxc 0.4411378E+01 Qxc -0.1669012E+01 3,+1 89 3 +1 0.195269 1.933761 -1.421973 Rho 0.2772517E-01 |GRAD(Rho)| 0.3277091E-16 GRAD(Rho)x 0.3037353E-16 GRAD(Rho)y 0.1184275E-16 GRAD(Rho)z 0.3336251E-17 Laplacian 0.1086251E+00 (-1/4)Del**2(Rho)) -0.2715628E-01 Diamond 0.1430804E-01 Metallicity 0.1611164E+01 Ellipticity -0.2489030E+01 Gb(Abramov) 0.2539639E-01 Vb(Abramov) -0.2363651E-01 Hb(Abramov) 0.1759889E-02 Ex_ueg -0.6197511E-02 Ec_ueg -0.1226877E-02 Delta_ex -0.6749553E-02 Delta_ec 0.1492844E-02 Delta_et -0.1356659E-01 Pxc 0.5051452E+01 Qxc -0.4521273E+01 3,+1 90 3 +1 2.482690 0.720393 1.627631 Rho 0.2918654E-01 |GRAD(Rho)| 0.1840649E-16 GRAD(Rho)x 0.1292281E-16 GRAD(Rho)y -0.2538068E-17 GRAD(Rho)z -0.1285916E-16 Laplacian 0.1139606E+00 (-1/4)Del**2(Rho)) -0.2849015E-01 Diamond 0.1791976E-01 Metallicity 0.1673000E+01 Ellipticity -0.4166341E+01 Gb(Abramov) 0.2693744E-01 Vb(Abramov) -0.2538473E-01 Hb(Abramov) 0.1552711E-02 Ex_ueg -0.6636847E-02 Ec_ueg -0.1301725E-02 Delta_ex -0.7341827E-02 Delta_ec 0.1850501E-02 Delta_et -0.1696615E-01 Pxc 0.5098503E+01 Qxc -0.3967481E+01 3,+1 91 3 +3 1.153771 0.195426 -0.322547 Rho 0.3708899E-02 |GRAD(Rho)| 0.3740153E-15 GRAD(Rho)x -0.2585886E-15 GRAD(Rho)y -0.2644281E-15 GRAD(Rho)z 0.5565205E-16 Laplacian 0.1445777E-01 (-1/4)Del**2(Rho)) -0.3614443E-02 Diamond 0.7659829E-04 Metallicity 0.4235649E+00 Ellipticity -0.2540861E+00 Gb(Abramov) 0.2664788E-02 Vb(Abramov) -0.1715132E-02 Hb(Abramov) 0.9496559E-03 Ex_ueg -0.4240122E-03 Ec_ueg -0.9178170E-04 Delta_ex -0.4732259E-03 Delta_ec 0.8704267E-04 Delta_et -0.5842344E-03 Pxc 0.4619790E+01 Qxc -0.5436711E+01 3,+3 92 3 -1 0.447534 0.900070 1.307380 Rho 0.1630177E+00 |GRAD(Rho)| 0.4916923E-14 GRAD(Rho)x -0.4538037E-14 GRAD(Rho)y -0.1343543E-14 GRAD(Rho)z -0.1333135E-14 Laplacian 0.4033426E+00 (-1/4)Del**2(Rho)) -0.1008356E+00 Diamond 0.9207282E+00 Metallicity 0.8311202E+01 Ellipticity 0.6295698E-02 Gb(Abramov) 0.2069013E+00 Vb(Abramov) -0.3129670E+00 Hb(Abramov) -0.1060657E+00 Ex_ueg -0.6577055E-01 Ec_ueg -0.9281978E-02 Delta_ex -0.4437084E-01 Delta_ec 0.1029922E-01 Delta_et -0.1393361E+00 Pxc 0.7085834E+01 Qxc -0.4308175E+01 3,-1 93 3 -1 0.150306 1.130094 -2.794124 Rho 0.8836497E-01 |GRAD(Rho)| 0.7324822E-13 GRAD(Rho)x -0.6700092E-13 GRAD(Rho)y -0.1612909E-13 GRAD(Rho)z -0.2481999E-13 Laplacian 0.3476526E+00 (-1/4)Del**2(Rho)) -0.8691315E-01 Diamond 0.3712678E+00 Metallicity 0.3474838E+01 Ellipticity 0.9584807E-02 Gb(Abramov) 0.1082770E+00 Vb(Abramov) -0.1296408E+00 Hb(Abramov) -0.2136380E-01 Ex_ueg -0.2906868E-01 Ec_ueg -0.4625810E-02 Delta_ex -0.3290320E-01 Delta_ec 0.9917265E-02 Delta_et -0.1200549E+00 Pxc 0.6284018E+01 Qxc -0.3317770E+01 3,-1 94 3 -1 0.451902 0.879532 5.147085 Rho 0.3298577E+00 |GRAD(Rho)| 0.8290538E-15 GRAD(Rho)x 0.9395673E-16 GRAD(Rho)y -0.2452446E-16 GRAD(Rho)z 0.8233474E-15 Laplacian -0.1759159E+01 (-1/4)Del**2(Rho)) 0.4397898E+00 Diamond 0.6250500E+01 Metallicity -0.6168589E+01 Ellipticity 0.5036936E-02 Gb(Abramov) 0.1589538E+00 Vb(Abramov) -0.7576975E+00 Hb(Abramov) -0.5987436E+00 Ex_ueg -0.1683271E+00 Ec_ueg -0.2087264E-01 Delta_ex 0.1777165E+00 Delta_ec 0.6059707E-01 Delta_et -0.1459361E+01 Pxc 0.8064481E+01 Qxc 0.2932757E+01 3,-1 95 3 +3 1.318300 2.241242 -0.177551 Rho 0.3988890E-02 |GRAD(Rho)| 0.1150422E-12 GRAD(Rho)x -0.1023335E-12 GRAD(Rho)y -0.4692763E-13 GRAD(Rho)z -0.2367194E-13 Laplacian 0.1639506E-01 (-1/4)Del**2(Rho)) -0.4098764E-02 Diamond 0.1593831E-03 Metallicity 0.4216839E+00 Ellipticity -0.4026411E+00 Gb(Abramov) 0.3020573E-02 Vb(Abramov) -0.1942382E-02 Hb(Abramov) 0.1078191E-02 Ex_ueg -0.4672197E-03 Ec_ueg -0.1036635E-03 Delta_ex -0.6267680E-03 Delta_ec 0.2409609E-03 Delta_et -0.1335978E-02 Pxc 0.4507079E+01 Qxc -0.2601119E+01 3,+3 96 3 -1 0.778424 2.274660 -2.234619 Rho 0.1586165E+00 |GRAD(Rho)| 0.3444783E-15 GRAD(Rho)x 0.6812855E-16 GRAD(Rho)y -0.3376477E-15 GRAD(Rho)z 0.4228388E-17 Laplacian 0.6100240E+00 (-1/4)Del**2(Rho)) -0.1525060E+00 Diamond 0.1317608E+01 Metallicity 0.5250252E+01 Ellipticity 0.5167841E-01 Gb(Abramov) 0.2351198E+00 Vb(Abramov) -0.3177336E+00 Hb(Abramov) -0.8261382E-01 Ex_ueg -0.6341366E-01 Ec_ueg -0.8997356E-02 Delta_ex -0.6637937E-01 Delta_ec 0.1519040E-01 Delta_et -0.2035552E+00 Pxc 0.7048033E+01 Qxc -0.4369825E+01 3,-1 97 3 -1 1.130357 0.351350 -2.257500 Rho 0.1232199E+00 |GRAD(Rho)| 0.2139666E-11 GRAD(Rho)x -0.8032401E-12 GRAD(Rho)y 0.1872121E-11 GRAD(Rho)z 0.6543226E-12 Laplacian 0.5178252E+00 (-1/4)Del**2(Rho)) -0.1294563E+00 Diamond 0.8265539E+00 Metallicity 0.4060361E+01 Ellipticity 0.1641430E-01 Gb(Abramov) 0.1739108E+00 Vb(Abramov) -0.2183652E+00 Hb(Abramov) -0.4445446E-01 Ex_ueg -0.4528553E-01 Ec_ueg -0.6751952E-02 Delta_ex -0.5299322E-01 Delta_ec 0.1373224E-01 Delta_et -0.1772310E+00 Pxc 0.6707029E+01 Qxc -0.3859036E+01 3,-1 98 3 -1 0.778985 -3.478934 2.713662 Rho 0.2545741E+00 |GRAD(Rho)| 0.1038319E-14 GRAD(Rho)x 0.1447139E-15 GRAD(Rho)y -0.7884318E-15 GRAD(Rho)z 0.6599539E-15 Laplacian 0.9404373E+00 (-1/4)Del**2(Rho)) -0.2351093E+00 Diamond 0.3537734E+01 Metallicity 0.7492734E+01 Ellipticity 0.2554345E-02 Gb(Abramov) 0.4503415E+00 Vb(Abramov) -0.6655737E+00 Hb(Abramov) -0.2152322E+00 Ex_ueg -0.1191619E+00 Ec_ueg -0.1545239E-01 Delta_ex -0.1152307E+00 Delta_ec 0.2012015E-01 Delta_et -0.2777470E+00 Pxc 0.7711549E+01 Qxc -0.5727130E+01 3,-1 99 3 -1 1.144360 -2.989029 1.341911 Rho 0.2021157E+00 |GRAD(Rho)| 0.1594974E-14 GRAD(Rho)x -0.1139090E-14 GRAD(Rho)y 0.1507041E-15 GRAD(Rho)z 0.1106211E-14 Laplacian 0.7492774E+00 (-1/4)Del**2(Rho)) -0.1873193E+00 Diamond 0.2195564E+01 Metallicity 0.6401829E+01 Ellipticity 0.5800951E-01 Gb(Abramov) 0.3247440E+00 Vb(Abramov) -0.4621686E+00 Hb(Abramov) -0.1374246E+00 Ex_ueg -0.8760291E-01 Ec_ueg -0.1185973E-01 Delta_ex -0.8686413E-01 Delta_ec 0.1786576E-01 Delta_et -0.2468067E+00 Pxc 0.7386588E+01 Qxc -0.4862044E+01 3,-1 100 3 -1 1.245302 0.679225 4.028020 Rho 0.1491180E+00 |GRAD(Rho)| 0.1711147E-13 GRAD(Rho)x -0.1559369E-13 GRAD(Rho)y 0.1160516E-14 GRAD(Rho)z 0.6949275E-14 Laplacian 0.5739338E+00 (-1/4)Del**2(Rho)) -0.1434835E+00 Diamond 0.1172504E+01 Metallicity 0.5034637E+01 Ellipticity 0.1483826E+00 Gb(Abramov) 0.2160535E+00 Vb(Abramov) -0.2886235E+00 Hb(Abramov) -0.7257003E-01 Ex_ueg -0.5840166E-01 Ec_ueg -0.8387078E-02 Delta_ex -0.6172290E-01 Delta_ec 0.1489950E-01 Delta_et -0.1989015E+00 Pxc 0.6963290E+01 Qxc -0.4142616E+01 3,-1 101 3 -1 1.016570 -1.983592 2.606987 Rho 0.1504405E+00 |GRAD(Rho)| 0.5440816E-12 GRAD(Rho)x -0.2215641E-12 GRAD(Rho)y -0.4252759E-12 GRAD(Rho)z -0.2570496E-12 Laplacian 0.6404345E+00 (-1/4)Del**2(Rho)) -0.1601086E+00 Diamond 0.1298776E+01 Metallicity 0.4578745E+01 Ellipticity 0.1692703E-01 Gb(Abramov) 0.2289218E+00 Vb(Abramov) -0.2977350E+00 Hb(Abramov) -0.6881320E-01 Ex_ueg -0.5909328E-01 Ec_ueg -0.8471718E-02 Delta_ex -0.6879007E-01 Delta_ec 0.1617291E-01 Delta_et -0.2152315E+00 Pxc 0.6975359E+01 Qxc -0.4253413E+01 3,-1 102 3 -1 1.209585 -1.296630 -1.641726 Rho 0.1518829E+00 |GRAD(Rho)| 0.2395187E-13 GRAD(Rho)x 0.1775571E-14 GRAD(Rho)y -0.2125782E-13 GRAD(Rho)z 0.1089241E-13 Laplacian 0.6324190E+00 (-1/4)Del**2(Rho)) -0.1581047E+00 Diamond 0.1290843E+01 Metallicity 0.4711108E+01 Ellipticity 0.2140648E-01 Gb(Abramov) 0.2295446E+00 Vb(Abramov) -0.3009844E+00 Hb(Abramov) -0.7143985E-01 Ex_ueg -0.5984992E-01 Ec_ueg -0.8564156E-02 Delta_ex -0.6802563E-01 Delta_ec 0.1581951E-01 Delta_et -0.2105368E+00 Pxc 0.6988420E+01 Qxc -0.4300111E+01 3,-1 103 3 -1 1.454708 -2.662230 -0.162847 Rho 0.8928672E-01 |GRAD(Rho)| 0.3622348E-15 GRAD(Rho)x -0.5721242E-16 GRAD(Rho)y 0.7388668E-16 GRAD(Rho)z -0.3499737E-15 Laplacian 0.3525255E+00 (-1/4)Del**2(Rho)) -0.8813138E-01 Diamond 0.3828027E+00 Metallicity 0.3486589E+01 Ellipticity 0.2582990E-01 Gb(Abramov) 0.1099672E+00 Vb(Abramov) -0.1318031E+00 Hb(Abramov) -0.2183586E-01 Ex_ueg -0.2947367E-01 Ec_ueg -0.4680787E-02 Delta_ex -0.3347529E-01 Delta_ec 0.1009008E-01 Delta_et -0.1224722E+00 Pxc 0.6296735E+01 Qxc -0.3317643E+01 3,-1 104 3 -1 3.500908 0.452207 1.373448 Rho 0.1579116E+00 |GRAD(Rho)| 0.3652890E-15 GRAD(Rho)x -0.4365608E-17 GRAD(Rho)y 0.1176224E-15 GRAD(Rho)z -0.3458063E-15 Laplacian 0.6072378E+00 (-1/4)Del**2(Rho)) -0.1518094E+00 Diamond 0.1324310E+01 Metallicity 0.5235335E+01 Ellipticity 0.3396940E-01 Gb(Abramov) 0.2336685E+00 Vb(Abramov) -0.3155276E+00 Hb(Abramov) -0.8185907E-01 Ex_ueg -0.6303820E-01 Ec_ueg -0.8951879E-02 Delta_ex -0.6618670E-01 Delta_ec 0.1546551E-01 Delta_et -0.2079406E+00 Pxc 0.7041896E+01 Qxc -0.4279632E+01 3,-1 105 3 +1 2.098740 -0.036903 -1.121788 Rho 0.1170552E-01 |GRAD(Rho)| 0.1251899E-16 GRAD(Rho)x -0.2403671E-18 GRAD(Rho)y -0.1250183E-16 GRAD(Rho)z -0.6095633E-18 Laplacian 0.5811157E-01 (-1/4)Del**2(Rho)) -0.1452789E-01 Diamond 0.2283932E-02 Metallicity 0.7155971E+00 Ellipticity -0.1270836E+01 Gb(Abramov) 0.1141795E-01 Vb(Abramov) -0.8308004E-02 Hb(Abramov) 0.3109945E-02 Ex_ueg -0.1962936E-02 Ec_ueg -0.4459920E-03 Delta_ex -0.2847770E-02 Delta_ec 0.7720912E-03 Delta_et -0.5740421E-02 Pxc 0.4401281E+01 Qxc -0.3688386E+01 3,+1 106 3 -1 1.721534 -0.480913 3.290268 Rho 0.1282049E+00 |GRAD(Rho)| 0.1101353E-14 GRAD(Rho)x 0.3540801E-15 GRAD(Rho)y 0.9601965E-15 GRAD(Rho)z 0.4069756E-15 Laplacian 0.5440400E+00 (-1/4)Del**2(Rho)) -0.1360100E+00 Diamond 0.9110836E+00 Metallicity 0.4128795E+01 Ellipticity 0.2418967E-01 Gb(Abramov) 0.1842663E+00 Vb(Abramov) -0.2325225E+00 Hb(Abramov) -0.4825624E-01 Ex_ueg -0.4774463E-01 Ec_ueg -0.7063282E-02 Delta_ex -0.5621237E-01 Delta_ec 0.1429883E-01 Delta_et -0.1857795E+00 Pxc 0.6759554E+01 Qxc -0.3931256E+01 3,-1 107 3 -1 1.700296 2.226475 1.666274 Rho 0.4286581E-01 |GRAD(Rho)| 0.9227015E-16 GRAD(Rho)x 0.4069940E-16 GRAD(Rho)y -0.2600433E-16 GRAD(Rho)z 0.7862006E-16 Laplacian 0.1726515E+00 (-1/4)Del**2(Rho)) -0.4316287E-01 Diamond 0.7096689E-01 Metallicity 0.2095533E+01 Ellipticity 0.4849202E-01 Gb(Abramov) 0.4385012E-01 Vb(Abramov) -0.4453736E-01 Hb(Abramov) -0.6872468E-03 Ex_ueg -0.1107983E-01 Ec_ueg -0.2024493E-02 Delta_ex -0.1367259E-01 Delta_ec 0.5147499E-02 Delta_et -0.5211570E-01 Pxc 0.5472891E+01 Qxc -0.2656162E+01 3,-1 108 3 -1 1.400959 3.551673 1.193255 Rho 0.1354914E+00 |GRAD(Rho)| 0.4959911E-16 GRAD(Rho)x 0.3876023E-17 GRAD(Rho)y 0.4177566E-16 GRAD(Rho)z 0.2645453E-16 Laplacian 0.5788522E+00 (-1/4)Del**2(Rho)) -0.1447130E+00 Diamond 0.1026474E+01 Metallicity 0.4254986E+01 Ellipticity 0.1211363E-01 Gb(Abramov) 0.1991007E+00 Vb(Abramov) -0.2534884E+00 Hb(Abramov) -0.5438766E-01 Ex_ueg -0.5139654E-01 Ec_ueg -0.7521325E-02 Delta_ex -0.6050561E-01 Delta_ec 0.1482019E-01 Delta_et -0.1938750E+00 Pxc 0.6833442E+01 Qxc -0.4082648E+01 3,-1 109 3 -1 1.805935 -2.683364 -1.658430 Rho 0.2427108E+00 |GRAD(Rho)| 0.3915041E-15 GRAD(Rho)x -0.2170573E-15 GRAD(Rho)y 0.1763455E-15 GRAD(Rho)z -0.2739779E-15 Laplacian 0.8479757E+00 (-1/4)Del**2(Rho)) -0.2119939E+00 Diamond 0.3067369E+01 Metallicity 0.7674410E+01 Ellipticity 0.1077072E-01 Gb(Abramov) 0.4124840E+00 Vb(Abramov) -0.6129741E+00 Hb(Abramov) -0.2004901E+00 Ex_ueg -0.1118160E+00 Ec_ueg -0.1462671E-01 Delta_ex -0.1028981E+00 Delta_ec 0.1892752E-01 Delta_et -0.2634282E+00 Pxc 0.7644646E+01 Qxc -0.5436427E+01 3,-1 110 3 -1 1.889969 1.386649 -1.755917 Rho 0.1570393E+00 |GRAD(Rho)| 0.4604964E-11 GRAD(Rho)x 0.3410042E-11 GRAD(Rho)y 0.5694414E-13 GRAD(Rho)z 0.3094199E-11 Laplacian 0.6612666E+00 (-1/4)Del**2(Rho)) -0.1653167E+00 Diamond 0.1400534E+01 Metallicity 0.4763403E+01 Ellipticity 0.2645769E-01 Gb(Abramov) 0.2414561E+00 Vb(Abramov) -0.3175955E+00 Hb(Abramov) -0.7613941E-01 Ex_ueg -0.6257434E-01 Ec_ueg -0.8895645E-02 Delta_ex -0.7167700E-01 Delta_ec 0.1632878E-01 Delta_et -0.2180843E+00 Pxc 0.7034267E+01 Qxc -0.4389610E+01 3,-1 111 3 -1 2.329862 0.872799 0.957657 Rho 0.3817868E-01 |GRAD(Rho)| 0.5039804E-16 GRAD(Rho)x -0.4788531E-16 GRAD(Rho)y -0.5461404E-17 GRAD(Rho)z 0.1473541E-16 Laplacian 0.1412410E+00 (-1/4)Del**2(Rho)) -0.3531024E-01 Diamond 0.4721697E-01 Metallicity 0.2111968E+01 Ellipticity 0.8233275E-01 Gb(Abramov) 0.3596918E-01 Vb(Abramov) -0.3662811E-01 Hb(Abramov) -0.6589339E-03 Ex_ueg -0.9494663E-02 Ec_ueg -0.1772695E-02 Delta_ex -0.1072153E-01 Delta_ec 0.3951622E-02 Delta_et -0.3875825E-01 Pxc 0.5356060E+01 Qxc -0.2713196E+01 3,-1 112 3 -1 1.579320 1.459120 -3.225950 Rho 0.2463473E+00 |GRAD(Rho)| 0.4726540E-15 GRAD(Rho)x 0.2310977E-15 GRAD(Rho)y -0.3111660E-16 GRAD(Rho)z 0.4111295E-15 Laplacian 0.8639700E+00 (-1/4)Del**2(Rho)) -0.2159925E+00 Diamond 0.3179324E+01 Metallicity 0.7721365E+01 Ellipticity 0.4773134E-02 Gb(Abramov) 0.4219545E+00 Vb(Abramov) -0.6279165E+00 Hb(Abramov) -0.2059620E+00 Ex_ueg -0.1140553E+00 Ec_ueg -0.1487899E-01 Delta_ex -0.1052348E+00 Delta_ec 0.1917795E-01 Delta_et -0.2669559E+00 Pxc 0.7665528E+01 Qxc -0.5487282E+01 3,-1 113 3 +1 1.844301 1.684164 2.524019 Rho 0.2910415E-01 |GRAD(Rho)| 0.2424175E-14 GRAD(Rho)x 0.9480059E-15 GRAD(Rho)y -0.1161867E-14 GRAD(Rho)z 0.1904724E-14 Laplacian 0.1176655E+00 (-1/4)Del**2(Rho)) -0.2941638E-01 Diamond 0.2015053E-01 Metallicity 0.1612707E+01 Ellipticity -0.7428882E+01 Gb(Abramov) 0.2751759E-01 Vb(Abramov) -0.2561879E-01 Hb(Abramov) 0.1898792E-02 Ex_ueg -0.6611880E-02 Ec_ueg -0.1297491E-02 Delta_ex -0.7727250E-02 Delta_ec 0.2183026E-02 Delta_et -0.1996888E-01 Pxc 0.5095895E+01 Qxc -0.3539697E+01 3,+1 114 3 -1 1.666883 0.778011 2.528557 Rho 0.5531913E-01 |GRAD(Rho)| 0.1861138E-14 GRAD(Rho)x 0.6497651E-15 GRAD(Rho)y -0.5352986E-15 GRAD(Rho)z 0.1659847E-14 Laplacian 0.2178128E+00 (-1/4)Del**2(Rho)) -0.5445321E-01 Diamond 0.1274300E+00 Metallicity 0.2540906E+01 Ellipticity 0.2138593E-01 Gb(Abramov) 0.5936222E-01 Vb(Abramov) -0.6427123E-01 Hb(Abramov) -0.4909010E-02 Ex_ueg -0.1556750E-01 Ec_ueg -0.2710939E-02 Delta_ex -0.1842082E-01 Delta_ec 0.6535248E-02 Delta_et -0.7075974E-01 Pxc 0.5742475E+01 Qxc -0.2818687E+01 3,-1 115 3 -1 2.245257 1.484824 3.471413 Rho 0.1013144E+00 |GRAD(Rho)| 0.8493530E-15 GRAD(Rho)x -0.3281067E-16 GRAD(Rho)y -0.8381086E-15 GRAD(Rho)z 0.1337829E-15 Laplacian 0.3735821E+00 (-1/4)Del**2(Rho)) -0.9339552E-01 Diamond 0.4755237E+00 Metallicity 0.4061432E+01 Ellipticity 0.1192076E-01 Gb(Abramov) 0.1254836E+00 Vb(Abramov) -0.1575717E+00 Hb(Abramov) -0.3208808E-01 Ex_ueg -0.3488296E-01 Ec_ueg -0.5404743E-02 Delta_ex -0.3657662E-01 Delta_ec 0.1049278E-01 Delta_et -0.1308104E+00 Pxc 0.6454139E+01 Qxc -0.3485885E+01 3,-1 116 3 -1 2.866527 0.364416 2.863325 Rho 0.1199795E+00 |GRAD(Rho)| 0.1158871E-15 GRAD(Rho)x 0.1155963E-15 GRAD(Rho)y -0.3787931E-17 GRAD(Rho)z 0.7277707E-17 Laplacian 0.4817627E+00 (-1/4)Del**2(Rho)) -0.1204407E+00 Diamond 0.7455828E+00 Metallicity 0.4174698E+01 Ellipticity 0.4839705E-01 Gb(Abramov) 0.1640944E+00 Vb(Abramov) -0.2077480E+00 Hb(Abramov) -0.4365368E-01 Ex_ueg -0.4370466E-01 Ec_ueg -0.6550488E-02 Delta_ex -0.4900079E-01 Delta_ec 0.1287620E-01 Delta_et -0.1654575E+00 Pxc 0.6671970E+01 Qxc -0.3805532E+01 3,-1 117 3 -1 2.617614 0.240235 4.322923 Rho 0.2490299E+00 |GRAD(Rho)| 0.6138269E-15 GRAD(Rho)x -0.1457710E-15 GRAD(Rho)y 0.2273843E-15 GRAD(Rho)z -0.5512084E-15 Laplacian 0.9285216E+00 (-1/4)Del**2(Rho)) -0.2321304E+00 Diamond 0.3439511E+01 Metallicity 0.7315438E+01 Ellipticity 0.3123131E-02 Gb(Abramov) 0.4377762E+00 Vb(Abramov) -0.6434220E+00 Hb(Abramov) -0.2056458E+00 Ex_ueg -0.1157143E+00 Ec_ueg -0.1506556E-01 Delta_ex -0.1133059E+00 Delta_ec 0.2034333E-01 Delta_et -0.2823557E+00 Pxc 0.7680719E+01 Qxc -0.5569682E+01 3,-1 118 3 -1 2.470287 4.216378 2.031199 Rho 0.2434860E+00 |GRAD(Rho)| 0.3396882E-13 GRAD(Rho)x 0.1557530E-13 GRAD(Rho)y -0.2462407E-13 GRAD(Rho)z -0.1746270E-13 Laplacian 0.8799845E+00 (-1/4)Del**2(Rho)) -0.2199961E+00 Diamond 0.3167160E+01 Metallicity 0.7434664E+01 Ellipticity 0.2388350E-02 Gb(Abramov) 0.4192636E+00 Vb(Abramov) -0.6185311E+00 Hb(Abramov) -0.1992675E+00 Ex_ueg -0.1122924E+00 Ec_ueg -0.1468042E-01 Delta_ex -0.1067237E+00 Delta_ec 0.1936022E-01 Delta_et -0.2683142E+00 Pxc 0.7649126E+01 Qxc -0.5512524E+01 3,-1 119 3 -1 3.052871 -0.242452 0.103207 Rho 0.1903435E+00 |GRAD(Rho)| 0.2163118E-08 GRAD(Rho)x -0.8836139E-09 GRAD(Rho)y -0.1882582E-08 GRAD(Rho)z -0.5951389E-09 Laplacian 0.7963945E+00 (-1/4)Del**2(Rho)) -0.1990986E+00 Diamond 0.2126732E+01 Metallicity 0.5449814E+01 Ellipticity 0.3026891E-01 Gb(Abramov) 0.3135742E+00 Vb(Abramov) -0.4280497E+00 Hb(Abramov) -0.1144756E+00 Ex_ueg -0.8086660E-01 Ec_ueg -0.1107442E-01 Delta_ex -0.9060827E-01 Delta_ec 0.1872157E-01 Delta_et -0.2553694E+00 Pxc 0.7302110E+01 Qxc -0.4839779E+01 3,-1 120 3 -1 2.896505 2.975757 1.307282 Rho 0.1877292E+00 |GRAD(Rho)| 0.3341482E-15 GRAD(Rho)x 0.2872865E-15 GRAD(Rho)y 0.1071192E-15 GRAD(Rho)z -0.1328419E-15 Laplacian 0.6964306E+00 (-1/4)Del**2(Rho)) -0.1741076E+00 Diamond 0.1860339E+01 Metallicity 0.6090065E+01 Ellipticity 0.5334670E-01 Gb(Abramov) 0.2927929E+00 Vb(Abramov) -0.4114782E+00 Hb(Abramov) -0.1186853E+00 Ex_ueg -0.7938912E-01 Ec_ueg -0.1090108E-01 Delta_ex -0.7918772E-01 Delta_ec 0.1684419E-01 Delta_et -0.2307945E+00 Pxc 0.7282684E+01 Qxc -0.4701189E+01 3,-1 121 3 -1 3.471098 1.676499 0.639465 Rho 0.9589808E-01 |GRAD(Rho)| 0.3132152E-15 GRAD(Rho)x 0.1347142E-16 GRAD(Rho)y -0.3039493E-15 GRAD(Rho)z -0.7441184E-16 Laplacian 0.3856746E+00 (-1/4)Del**2(Rho)) -0.9641865E-01 Diamond 0.4581317E+00 Metallicity 0.3589842E+01 Ellipticity 0.2264536E-01 Gb(Abramov) 0.1219671E+00 Vb(Abramov) -0.1475155E+00 Hb(Abramov) -0.2554840E-01 Ex_ueg -0.3241890E-01 Ec_ueg -0.5077250E-02 Delta_ex -0.3725930E-01 Delta_ec 0.1092158E-01 Delta_et -0.1346075E+00 Pxc 0.6385131E+01 Qxc -0.3411529E+01 3,-1 122 3 -1 4.339655 0.535596 0.095004 Rho 0.2565867E+00 |GRAD(Rho)| 0.1634403E-13 GRAD(Rho)x 0.4536952E-14 GRAD(Rho)y 0.1877540E-14 GRAD(Rho)z -0.1558904E-13 Laplacian 0.9232081E+00 (-1/4)Del**2(Rho)) -0.2308020E+00 Diamond 0.3530249E+01 Metallicity 0.7733399E+01 Ellipticity 0.3282790E-02 Gb(Abramov) 0.4513487E+00 Vb(Abramov) -0.6718954E+00 Hb(Abramov) -0.2205467E+00 Ex_ueg -0.1204196E+00 Ec_ueg -0.1559323E-01 Delta_ex -0.1134727E+00 Delta_ec 0.1991430E-01 Delta_et -0.2759525E+00 Pxc 0.7722556E+01 Qxc -0.5698051E+01 3,-1 123 3 -1 -2.616117 -2.779955 -0.239841 Rho 0.2457534E+00 |GRAD(Rho)| 0.1497447E-14 GRAD(Rho)x 0.1472943E-14 GRAD(Rho)y 0.1644735E-15 GRAD(Rho)z -0.2138589E-15 Laplacian 0.9054017E+00 (-1/4)Del**2(Rho)) -0.2263504E+00 Diamond 0.3278215E+01 Metallicity 0.7338453E+01 Ellipticity 0.2819828E-01 Gb(Abramov) 0.4277439E+00 Vb(Abramov) -0.6291375E+00 Hb(Abramov) -0.2013935E+00 Ex_ueg -0.1136888E+00 Ec_ueg -0.1483774E-01 Delta_ex -0.1099854E+00 Delta_ec 0.1970779E-01 Delta_et -0.2724925E+00 Pxc 0.7662141E+01 Qxc -0.5580808E+01 3,-1 124 3 -1 -2.261812 0.150753 -1.559093 Rho 0.1505368E+00 |GRAD(Rho)| 0.1961507E-14 GRAD(Rho)x -0.5436257E-17 GRAD(Rho)y 0.1467576E-14 GRAD(Rho)z -0.1301422E-14 Laplacian 0.6438414E+00 (-1/4)Del**2(Rho)) -0.1609603E+00 Diamond 0.1284148E+01 Metallicity 0.4559374E+01 Ellipticity 0.2547608E-01 Gb(Abramov) 0.2296200E+00 Vb(Abramov) -0.2982796E+00 Hb(Abramov) -0.6865963E-01 Ex_ueg -0.5914370E-01 Ec_ueg -0.8477884E-02 Delta_ex -0.6894344E-01 Delta_ec 0.1585738E-01 Delta_et -0.2101222E+00 Pxc 0.6976234E+01 Qxc -0.4347719E+01 3,-1 125 3 -1 -0.629701 2.506430 -0.508862 Rho 0.6389121E-01 |GRAD(Rho)| 0.1034787E-12 GRAD(Rho)x 0.1103127E-13 GRAD(Rho)y -0.7292569E-13 GRAD(Rho)z 0.7258093E-13 Laplacian 0.2461948E+00 (-1/4)Del**2(Rho)) -0.6154869E-01 Diamond 0.1701435E+00 Metallicity 0.2858048E+01 Ellipticity 0.2683619E-01 Gb(Abramov) 0.7035064E-01 Vb(Abramov) -0.7915260E-01 Hb(Abramov) -0.8801956E-02 Ex_ueg -0.1886426E-01 Ec_ueg -0.3196012E-02 Delta_ex -0.2144193E-01 Delta_ec 0.7098436E-02 Delta_et -0.7957769E-01 Pxc 0.5902438E+01 Qxc -0.3020656E+01 3,-1 126 3 -1 2.045763 -1.528767 -0.587752 Rho 0.9180653E-01 |GRAD(Rho)| 0.6834260E-16 GRAD(Rho)x -0.3891269E-16 GRAD(Rho)y -0.4998511E-16 GRAD(Rho)z -0.2565155E-16 Laplacian 0.3884944E+00 (-1/4)Del**2(Rho)) -0.9712360E-01 Diamond 0.4380038E+00 Metallicity 0.3313989E+01 Ellipticity 0.3934381E-01 Gb(Abramov) 0.1183935E+00 Vb(Abramov) -0.1396634E+00 Hb(Abramov) -0.2126989E-01 Ex_ueg -0.3058791E-01 Ec_ueg -0.4831454E-02 Delta_ex -0.3716018E-01 Delta_ec 0.1111217E-01 Delta_et -0.1357323E+00 Pxc 0.6330996E+01 Qxc -0.3344098E+01 3,-1 127 3 -1 2.280230 2.872846 2.656929 Rho 0.1679760E+00 |GRAD(Rho)| 0.6415614E-13 GRAD(Rho)x -0.5794349E-15 GRAD(Rho)y 0.3598223E-13 GRAD(Rho)z -0.5311265E-13 Laplacian 0.6335888E+00 (-1/4)Del**2(Rho)) -0.1583972E+00 Diamond 0.1471277E+01 Metallicity 0.5561827E+01 Ellipticity 0.6710079E-01 Gb(Abramov) 0.2524278E+00 Vb(Abramov) -0.3464584E+00 Hb(Abramov) -0.9403058E-01 Ex_ueg -0.6845122E-01 Ec_ueg -0.9603996E-02 Delta_ex -0.6997873E-01 Delta_ec 0.1562772E-01 Delta_et -0.2111116E+00 Pxc 0.7127369E+01 Qxc -0.4477858E+01 3,-1 128 3 -1 2.965536 1.041069 -0.448256 Rho 0.1272471E+00 |GRAD(Rho)| 0.1341139E-15 GRAD(Rho)x 0.7723585E-16 GRAD(Rho)y -0.2009840E-16 GRAD(Rho)z -0.1077832E-15 Laplacian 0.5288799E+00 (-1/4)Del**2(Rho)) -0.1322200E+00 Diamond 0.8935771E+00 Metallicity 0.4194396E+01 Ellipticity 0.2971759E-01 Gb(Abramov) 0.1805772E+00 Vb(Abramov) -0.2289343E+00 Hb(Abramov) -0.4835718E-01 Ex_ueg -0.4726966E-01 Ec_ueg -0.7003337E-02 Delta_ex -0.5474377E-01 Delta_ec 0.1427573E-01 Delta_et -0.1858848E+00 Pxc 0.6749591E+01 Qxc -0.3834743E+01 3,-1 129 3 -1 -2.416478 4.368992 0.947011 Rho 0.3306823E+00 |GRAD(Rho)| 0.6614973E-10 GRAD(Rho)x 0.4449919E-10 GRAD(Rho)y -0.6272251E-11 GRAD(Rho)z -0.4854141E-10 Laplacian -0.1790536E+01 (-1/4)Del**2(Rho)) 0.4476340E+00 Diamond 0.6384922E+01 Metallicity -0.6085763E+01 Ellipticity 0.3606463E-02 Gb(Abramov) 0.1556098E+00 Vb(Abramov) -0.7588535E+00 Hb(Abramov) -0.6032437E+00 Ex_ueg -0.1688883E+00 Ec_ueg -0.2093376E-01 Delta_ex 0.1810493E+00 Delta_ec 0.6170246E-01 Delta_et -0.1487413E+01 Pxc 0.8067750E+01 Qxc 0.2934232E+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 67 101 99 84 98 123 125 66 79 76 53 83 111 122 119 128 104 121 57 48 47 55 54 112 87 97 110 93 96 118 107 108 127 120 114 100 106 115 116 117 78 109 102 126 85 103 62 124 45 61 58 81 77 74 52 49 72 75 92 94 129 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 13 14 14 14 14 15 16 17 23 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 29 36 17 23 28 36 36 36 43 42 2.376442 1.905698 1.807347 1.862816 1.720940 1.735239 2.282248 1.892685 1.933345 1.714015 2.003397 2.037333 2.499295 1.718883 1.818697 1.976720 1.905309 2.096894 2.286033 1.975605 1.731150 2.361860 2.026268 1.707380 2.544414 1.965128 1.866563 2.109253 1.878479 1.710820 2.424420 1.922782 1.855729 1.810379 2.323719 1.907901 1.945352 2.063390 1.989709 1.701579 2.609027 1.713289 1.879860 2.082929 1.785326 2.103633 2.416106 1.879900 1.712747 1.810673 1.887720 2.590600 1.765729 2.967720 3.043640 3.177475 1.634892 1.753609 1.755558 0.983108 0.980190 2.378387 1.905906 1.807696 1.863367 1.720954 1.735258 2.283803 1.893954 1.933600 1.714071 2.004320 2.038013 2.500683 1.718892 1.819147 1.977007 1.905883 2.097869 2.287109 1.975826 1.731167 2.362569 2.027124 1.707388 2.545760 1.965630 1.867164 2.110412 1.879297 1.710859 2.426226 1.923028 1.856355 1.810636 2.325178 1.908865 1.945626 2.064367 1.990766 1.701607 2.610670 1.713318 1.880394 2.083422 1.785790 2.104753 2.417708 1.880073 1.712786 1.810978 1.888341 2.606626 1.765762 2.979822 3.056902 3.305233 1.634907 1.753654 1.755630 0.983391 0.980429 29 25 23 25 22 21 27 27 28 28 28 27 29 22 23 25 25 27 30 28 24 30 28 21 29 26 28 27 24 25 28 26 26 24 29 25 27 26 26 23 30 24 25 25 24 26 31 23 24 24 27 31 24 33 34 35 25 25 24 21 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 W O W W W Mo Mo O O Mo Mo Mo 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 2.5480 -0.7451 2.5351 2.4929 2.3805 2.3824 2.4272 -0.6262 -0.6312 2.4253 2.3494 2.4385 -1.1026 -0.8131 -1.1087 -1.1023 -0.6361 -0.9645 -0.6476 -0.9072 -0.7076 -0.9122 -0.6758 -0.9553 -0.9574 -0.6822 -0.9066 -0.7106 -0.8094 -0.6402 -0.8569 -0.8682 -0.8851 -0.9074 -0.9147 2.1201 -0.6009 -0.8644 -0.9531 -0.9005 -0.7130 0.3090 0.2976 2.0689 1.9718 2.1090 2.0966 2.1338 1.9414 1.9152 1.9926 1.9915 1.9634 1.9698 1.8999 1.9285 1.9739 1.9290 1.9297 1.8922 1.9346 1.9893 1.9437 1.9808 1.9452 1.8839 1.9340 1.9353 1.9829 1.9449 1.9724 1.9706 1.9901 1.9648 1.9570 1.9585 1.9554 1.9530 0.8833 1.9953 1.9673 1.9503 1.9562 1.9794 0.5925 0.6023 6.0843 4.7365 6.1052 6.0878 6.1007 6.0631 6.0681 4.5957 4.6025 6.0624 6.0560 6.0743 5.1408 4.8025 5.1462 5.1404 4.7115 5.0038 4.6216 4.9359 4.6871 4.9354 4.7590 4.9951 4.9967 4.6580 4.9311 4.7000 4.8074 4.6134 4.8577 4.8800 4.8886 4.9196 4.9303 1.4268 4.5659 4.8606 4.9669 4.9136 4.6940 0.0985 0.1001 3.2715 0.0368 3.2219 3.2943 3.3581 3.6130 3.5895 0.0379 0.0372 3.5489 3.6248 3.5874 0.0333 0.0368 0.0335 0.0322 0.0325 0.0262 0.0367 0.0276 0.0398 0.0315 0.0329 0.0261 0.0254 0.0412 0.0306 0.0382 0.0314 0.0368 0.0344 0.0312 0.0380 0.0324 0.0314 10.5698 0.0396 0.0365 0.0358 0.0307 0.0397 0.0000 0.0000 14.0272 0.0000 14.0289 14.0284 14.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W W Mo Mo O O Mo Mo Mo 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 2.484755 -0.778425 2.547621 2.507845 2.467610 3.178901 3.137369 -0.885164 -0.897309 3.193432 3.157397 3.140231 -1.126709 -0.936201 -1.176616 -1.196906 -0.630742 -1.102482 -0.911724 -1.173682 -0.724236 -0.991056 -0.520774 -1.063919 -1.079727 -0.694218 -1.053119 -0.763107 -1.026376 -0.908145 -1.100146 -1.114603 -0.943327 -1.030061 -1.003294 2.266494 -0.852796 -1.016203 -0.901826 -1.031960 -0.730996 0.147302 0.136892 1.968225 -0.647402 1.979231 1.972314 1.951575 2.390169 2.360269 -0.613824 -0.631544 2.347336 2.367246 2.359332 -0.841958 -0.779975 -0.905248 -0.924545 -0.767112 -0.848383 -0.649188 -0.908130 -0.574687 -0.779956 -0.702343 -0.791430 -0.816358 -0.547577 -0.799456 -0.648464 -0.809586 -0.644646 -0.864806 -0.885672 -0.773336 -0.819253 -0.790068 1.701328 -0.579685 -0.789532 -0.720928 -0.812141 -0.590343 0.432797 0.427755 2.078556 -0.621589 2.112434 2.045857 2.022605 2.457649 2.399005 -0.574777 -0.596583 2.531831 2.434638 2.402477 -0.872659 -0.780484 -0.909652 -0.926345 -0.660807 -0.957498 -0.623345 -0.987998 -0.538508 -0.852273 -0.644866 -0.953574 -0.953244 -0.518456 -0.881753 -0.657766 -0.840616 -0.609941 -0.864394 -0.969347 -0.793890 -0.887244 -0.869148 1.725659 -0.565741 -0.791683 -0.774356 -0.886149 -0.579089 0.383090 0.349973 -1.19534337 7.72792340 6.32821765 10.05962149 -22.84965523 -27.52131768 -1.72913301 -7.02624341 14.27606934 29.87589864 -287.5921 318.1074 -101.9251 -268.9806 -2.6417 -343.0321 Jun10-2024 15:28:24 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:57 Nodes: 1 Procs: 1 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Jun10-2024 15:29:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:29 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -12.18945898 -12.38564625 -12.47981820 -12.52131526 -12.54308513 -12.57217203 -12.57941737 -12.58949036 -12.59451399 -12.59655850 -12.59801124 -12.60254575 -12.60296962 -12.60403895 -12.60419976 -12.60463525 -12.60476802 -12.60497772 -12.60518492 -12.60532389 -12.60542268 -12.60550133 -12.60555924 -12.60563714 -12.60572977 -12.60579838 -12.60584742 -12.60588086 -12.60593341 -12.60596654 -12.60602459 -12.60607658 -12.60610718 -12.60612639 -12.60614584 -12.60615573 -12.60616382 -12.60617237 -12.60618187 -12.60618903 -12.60619708 GEOMETRY CONVERGED