ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:39 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.05 2.21 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Jun19-2024 11:49:41 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:44 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.82 0.06 2.46 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Jun19-2024 11:49:41 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:44 Nodes: 1 Procs: 1 Jun19-2024 11:49:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:49 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 1.12 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Jun19-2024 11:49:41 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:44 Nodes: 1 Procs: 1 Jun19-2024 11:49:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:49 Nodes: 1 Procs: 1 Jun19-2024 11:49:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:53 Arsenic (TZP, 3p frozen) c10-21 c10-21 c10-21 c10-21 c10-21 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.59 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Jun19-2024 11:49:41 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:44 Nodes: 1 Procs: 1 Jun19-2024 11:49:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:49 Nodes: 1 Procs: 1 Jun19-2024 11:49:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:49:53 Nodes: 1 Procs: 1 Jun19-2024 11:49:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:50:00 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2270.5690999999997 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Rho 0.3188476E+03 3,-3 20 3 -3 3.087127 1.756985 -1.920473 Rho 0.3190561E+03 3,-3 21 3 -3 -0.760893 -1.308880 3.142778 Rho 0.3188545E+03 3,-3 22 3 -3 -0.097226 3.415518 -1.789090 Rho 0.3191954E+03 3,-3 23 3 -3 -1.671532 -2.887606 0.351439 Rho 0.3188064E+03 3,-3 24 3 -3 -1.675420 2.875092 0.356232 Rho 0.3188137E+03 3,-3 25 3 -3 -0.060411 -3.408712 -1.786828 Rho 0.3191996E+03 3,-3 26 3 -3 -0.763479 1.278515 3.113824 Rho 0.3188590E+03 3,-3 27 3 -3 2.953672 -1.764248 -1.819887 Rho 0.3191903E+03 3,-3 28 3 -3 2.736715 -2.089276 2.055349 Rho 0.3189576E+03 3,-3 29 3 -3 4.813715 2.572063 0.172922 Rho 0.3190060E+03 3,-3 30 3 -3 2.748199 2.094733 2.113884 Rho 0.3190043E+03 3,-3 31 3 -3 -4.128798 -0.005622 -0.057452 Rho 0.3188814E+03 3,-3 32 3 -3 0.402619 -3.419601 2.073254 Rho 0.3189547E+03 3,-3 33 3 -3 2.027390 3.659520 -0.068777 Rho 0.3188628E+03 3,-3 34 3 -3 -3.172047 -1.348487 2.061868 Rho 0.3189510E+03 3,-3 35 3 -3 -4.542653 -2.836673 0.133663 Rho 0.3191389E+03 3,-3 36 3 -3 -3.192990 1.329083 2.065044 Rho 0.3189548E+03 3,-3 37 3 -3 2.038001 -3.605314 -0.038498 Rho 0.3188834E+03 3,-3 38 3 -3 0.391266 3.419119 2.075445 Rho 0.3189530E+03 3,-3 39 3 -3 -0.211580 -5.365076 0.155894 Rho 0.3191381E+03 3,-3 40 3 -3 1.451309 -2.504225 4.553596 Rho 0.3191487E+03 3,-3 41 3 -3 -0.241496 5.369276 0.161257 Rho 0.3191318E+03 3,-3 42 3 -3 -2.903426 0.000125 4.564399 Rho 0.3191454E+03 3,-3 43 3 -3 3.123955 1.920387 -0.111530 Rho 0.3882647E+07 3,-3 44 3 -3 0.009518 0.010764 -0.414984 Rho 0.4276110E+05 3,-3 45 3 +1 -0.875245 1.520673 0.163274 Rho 0.8948484E-02 |GRAD(Rho)| 0.8366087E-17 GRAD(Rho)x -0.7996127E-17 GRAD(Rho)y 0.2135847E-17 GRAD(Rho)z 0.1221279E-17 Laplacian 0.3619167E-01 (-1/4)Del**2(Rho)) -0.9047918E-02 Diamond 0.9996502E-03 Metallicity 0.7343791E+00 Ellipticity -0.1396483E+01 Gb(Abramov) 0.7139379E-02 Vb(Abramov) -0.5230840E-02 Hb(Abramov) 0.1908539E-02 Ex_ueg -0.1372096E-02 Ec_ueg -0.3205991E-03 Delta_ex -0.1660382E-02 Delta_ec 0.4918959E-03 Delta_et -0.3410499E-02 Pxc 0.4279786E+01 Qxc -0.3375475E+01 3,+1 46 3 +1 -2.268812 0.498148 1.363672 Rho 0.2140729E-01 |GRAD(Rho)| 0.3323633E-16 GRAD(Rho)x -0.1553644E-16 GRAD(Rho)y 0.1217000E-16 GRAD(Rho)z 0.2674254E-16 Laplacian 0.7825769E-01 (-1/4)Del**2(Rho)) -0.1956442E-01 Diamond 0.8352710E-02 Metallicity 0.1453302E+01 Ellipticity -0.4125006E+01 Gb(Abramov) 0.1778178E-01 Vb(Abramov) -0.1599914E-01 Hb(Abramov) 0.1782640E-02 Ex_ueg -0.4390029E-02 Ec_ueg -0.9095862E-03 Delta_ex -0.4681939E-02 Delta_ec 0.1348146E-02 Delta_et -0.1144543E-01 Pxc 0.4826403E+01 Qxc -0.3472873E+01 3,+1 47 3 +1 -2.256633 -0.495890 1.372774 Rho 0.2153166E-01 |GRAD(Rho)| 0.2468903E-15 GRAD(Rho)x -0.6129942E-16 GRAD(Rho)y 0.4616547E-17 GRAD(Rho)z 0.2391148E-15 Laplacian 0.7851857E-01 (-1/4)Del**2(Rho)) -0.1962964E-01 Diamond 0.8369980E-02 Metallicity 0.1462525E+01 Ellipticity -0.3986282E+01 Gb(Abramov) 0.1787124E-01 Vb(Abramov) -0.1611283E-01 Hb(Abramov) 0.1758405E-02 Ex_ueg -0.4424069E-02 Ec_ueg -0.9157264E-03 Delta_ex -0.4694449E-02 Delta_ec 0.1334287E-02 Delta_et -0.1135022E-01 Pxc 0.4831212E+01 Qxc -0.3518321E+01 3,+1 48 3 -1 -3.900511 2.322807 0.057281 Rho 0.2171586E+00 |GRAD(Rho)| 0.7069687E-12 GRAD(Rho)x 0.5487413E-12 GRAD(Rho)y -0.4394491E-12 GRAD(Rho)z -0.7464717E-13 Laplacian 0.8107986E+00 (-1/4)Del**2(Rho)) -0.2026997E+00 Diamond 0.2546335E+01 Metallicity 0.6667994E+01 Ellipticity 0.1809773E-01 Gb(Abramov) 0.3603998E+00 Vb(Abramov) -0.5180999E+00 Hb(Abramov) -0.1577001E+00 Ex_ueg -0.9640238E-01 Ec_ueg -0.1287446E-01 Delta_ex -0.9547310E-01 Delta_ec 0.1847991E-01 Delta_et -0.2549395E+00 Pxc 0.7487877E+01 Qxc -0.5166319E+01 3,-1 49 3 -1 -2.335203 0.845006 0.131956 Rho 0.5342774E-01 |GRAD(Rho)| 0.5292066E-13 GRAD(Rho)x 0.3843080E-14 GRAD(Rho)y -0.3393289E-13 GRAD(Rho)z 0.4042754E-13 Laplacian 0.2028330E+00 (-1/4)Del**2(Rho)) -0.5070825E-01 Diamond 0.1117994E+00 Metallicity 0.2574854E+01 Ellipticity 0.1963763E-01 Gb(Abramov) 0.5556656E-01 Vb(Abramov) -0.6042486E-01 Hb(Abramov) -0.4858303E-02 Ex_ueg -0.1486189E-01 Ec_ueg -0.2605205E-02 Delta_ex -0.1694900E-01 Delta_ec 0.5989783E-02 Delta_et -0.6424071E-01 Pxc 0.5704693E+01 Qxc -0.2829651E+01 3,-1 50 3 -1 -3.654434 0.800581 -0.044400 Rho 0.1290343E+00 |GRAD(Rho)| 0.3328851E-15 GRAD(Rho)x 0.1299213E-15 GRAD(Rho)y 0.3064362E-15 GRAD(Rho)z 0.5458916E-17 Laplacian 0.4954244E+00 (-1/4)Del**2(Rho)) -0.1238561E+00 Diamond 0.8453621E+00 Metallicity 0.4582944E+01 Ellipticity 0.3931068E-01 Gb(Abramov) 0.1771750E+00 Vb(Abramov) -0.2304939E+00 Hb(Abramov) -0.5331889E-01 Ex_ueg -0.4815692E-01 Ec_ueg -0.7115245E-02 Delta_ex -0.5138129E-01 Delta_ec 0.1320192E-01 Delta_et -0.1720797E+00 Pxc 0.6768133E+01 Qxc -0.3891955E+01 3,-1 51 3 -1 -3.909510 -2.318955 0.054941 Rho 0.2175620E+00 |GRAD(Rho)| 0.1007637E-14 GRAD(Rho)x -0.8470872E-15 GRAD(Rho)y -0.5259465E-15 GRAD(Rho)z 0.1454525E-15 Laplacian 0.8130343E+00 (-1/4)Del**2(Rho)) -0.2032586E+00 Diamond 0.2558595E+01 Metallicity 0.6670257E+01 Ellipticity 0.1877624E-01 Gb(Abramov) 0.3614702E+00 Vb(Abramov) -0.5196819E+00 Hb(Abramov) -0.1582116E+00 Ex_ueg -0.9664121E-01 Ec_ueg -0.1290184E-01 Delta_ex -0.9577939E-01 Delta_ec 0.1851608E-01 Delta_et -0.2554475E+00 Pxc 0.7490496E+01 Qxc -0.5172769E+01 3,-1 52 3 -1 -3.157703 -1.511743 1.062883 Rho 0.8908838E-01 |GRAD(Rho)| 0.8631638E-16 GRAD(Rho)x -0.1693409E-16 GRAD(Rho)y -0.4295389E-16 GRAD(Rho)z -0.7292954E-16 Laplacian 0.3594072E+00 (-1/4)Del**2(Rho)) -0.8985181E-01 Diamond 0.3844260E+00 Metallicity 0.3407178E+01 Ellipticity 0.1980146E-01 Gb(Abramov) 0.1109247E+00 Vb(Abramov) -0.1319976E+00 Hb(Abramov) -0.2107291E-01 Ex_ueg -0.2938641E-01 Ec_ueg -0.4668951E-02 Delta_ex -0.3401558E-01 Delta_ec 0.1012087E-01 Delta_et -0.1226176E+00 Pxc 0.6294007E+01 Qxc -0.3360932E+01 3,-1 53 3 -1 -3.661785 -0.800729 -0.045076 Rho 0.1371112E+00 |GRAD(Rho)| 0.1910976E-15 GRAD(Rho)x -0.1306464E-15 GRAD(Rho)y 0.1394284E-15 GRAD(Rho)z -0.3087329E-17 Laplacian 0.5252967E+00 (-1/4)Del**2(Rho)) -0.1313242E+00 Diamond 0.9650991E+00 Metallicity 0.4782590E+01 Ellipticity 0.4425902E-01 Gb(Abramov) 0.1922277E+00 Vb(Abramov) -0.2531313E+00 Hb(Abramov) -0.6090355E-01 Ex_ueg -0.5221742E-01 Ec_ueg -0.7623619E-02 Delta_ex -0.5529355E-01 Delta_ec 0.1381512E-01 Delta_et -0.1818835E+00 Pxc 0.6849427E+01 Qxc -0.4002394E+01 3,-1 54 3 -1 -3.162785 1.505447 1.064345 Rho 0.8731789E-01 |GRAD(Rho)| 0.3532887E-13 GRAD(Rho)x -0.2204440E-13 GRAD(Rho)y -0.2148087E-13 GRAD(Rho)z 0.1734202E-13 Laplacian 0.3520157E+00 (-1/4)Del**2(Rho)) -0.8800392E-01 Diamond 0.3674163E+00 Metallicity 0.3364263E+01 Ellipticity 0.1948487E-01 Gb(Abramov) 0.1080140E+00 Vb(Abramov) -0.1280241E+00 Hb(Abramov) -0.2001008E-01 Ex_ueg -0.2861032E-01 Ec_ueg -0.4563449E-02 Delta_ex -0.3316115E-01 Delta_ec 0.9952647E-02 Delta_et -0.1200668E+00 Pxc 0.6269450E+01 Qxc -0.3331893E+01 3,-1 55 3 -1 -3.026624 1.717626 -0.985846 Rho 0.2216598E+00 |GRAD(Rho)| 0.6871288E-16 GRAD(Rho)x -0.5030698E-16 GRAD(Rho)y 0.1983836E-16 GRAD(Rho)z -0.4239230E-16 Laplacian 0.8664334E+00 (-1/4)Del**2(Rho)) -0.2166084E+00 Diamond 0.2755002E+01 Metallicity 0.6456883E+01 Ellipticity 0.6332291E-02 Gb(Abramov) 0.3775080E+00 Vb(Abramov) -0.5384077E+00 Hb(Abramov) -0.1608997E+00 Ex_ueg -0.9907583E-01 Ec_ueg -0.1318053E-01 Delta_ex -0.1023650E+00 Delta_ec 0.1927345E-01 Delta_et -0.2647732E+00 Pxc 0.7516831E+01 Qxc -0.5311194E+01 3,-1 56 3 +3 -3.025759 -0.003649 1.118472 Rho 0.1163366E-01 |GRAD(Rho)| 0.2327106E-16 GRAD(Rho)x -0.2393421E-17 GRAD(Rho)y -0.6153025E-17 GRAD(Rho)z -0.2231488E-16 Laplacian 0.5304994E-01 (-1/4)Del**2(Rho)) -0.1326249E-01 Diamond 0.1081259E-02 Metallicity 0.7758699E+00 Ellipticity -0.5614546E+00 Gb(Abramov) 0.1055665E-01 Vb(Abramov) -0.7850816E-02 Hb(Abramov) 0.2705835E-02 Ex_ueg -0.1946885E-02 Ec_ueg -0.4426840E-03 Delta_ex -0.2298506E-02 Delta_ec 0.1745330E-03 Delta_et -0.1700249E-02 Pxc 0.4397911E+01 Qxc -0.1316946E+02 3,+3 57 3 +1 -2.833058 0.026125 0.090800 Rho 0.2975830E-01 |GRAD(Rho)| 0.2439641E-16 GRAD(Rho)x 0.2367885E-16 GRAD(Rho)y 0.7079007E-19 GRAD(Rho)z 0.5872950E-17 Laplacian 0.1193864E+00 (-1/4)Del**2(Rho)) -0.2984661E-01 Diamond 0.2041122E-01 Metallicity 0.1649447E+01 Ellipticity -0.5812527E+01 Gb(Abramov) 0.2810281E-01 Vb(Abramov) -0.2635900E-01 Hb(Abramov) 0.1743802E-02 Ex_ueg -0.6810765E-02 Ec_ueg -0.1331147E-02 Delta_ex -0.7829212E-02 Delta_ec 0.2112147E-02 Delta_et -0.1943538E-01 Pxc 0.5116464E+01 Qxc -0.3706755E+01 3,+1 58 3 +1 -3.361087 -0.007507 1.264786 Rho 0.1217351E-01 |GRAD(Rho)| 0.1659726E-16 GRAD(Rho)x -0.2440333E-17 GRAD(Rho)y 0.1611439E-16 GRAD(Rho)z -0.3136919E-17 Laplacian 0.5698865E-01 (-1/4)Del**2(Rho)) -0.1424716E-01 Diamond 0.2009113E-02 Metallicity 0.7789643E+00 Ellipticity -0.1199043E+01 Gb(Abramov) 0.1134778E-01 Vb(Abramov) -0.8448398E-02 Hb(Abramov) 0.2899382E-02 Ex_ueg -0.2068264E-02 Ec_ueg -0.4675845E-03 Delta_ex -0.2721203E-02 Delta_ec 0.5778222E-03 Delta_et -0.4471381E-02 Pxc 0.4423294E+01 Qxc -0.4709412E+01 3,+1 59 3 +1 -0.484757 0.846599 1.456345 Rho 0.5313903E-02 |GRAD(Rho)| 0.8856019E-17 GRAD(Rho)x -0.7387977E-17 GRAD(Rho)y -0.1934397E-17 GRAD(Rho)z 0.4483858E-17 Laplacian 0.2006217E-01 (-1/4)Del**2(Rho)) -0.5015542E-02 Diamond 0.2990845E-03 Metallicity 0.5558079E+00 Ellipticity -0.1370318E+01 Gb(Abramov) 0.3808308E-02 Vb(Abramov) -0.2601073E-02 Hb(Abramov) 0.1207234E-02 Ex_ueg -0.6848623E-03 Ec_ueg -0.1604462E-03 Delta_ex -0.8306491E-03 Delta_ec 0.3127556E-03 Delta_et -0.1857890E-02 Pxc 0.4268484E+01 Qxc -0.2655904E+01 3,+1 60 3 -1 -2.719107 0.707742 2.457510 Rho 0.1701255E+00 |GRAD(Rho)| 0.2005268E-15 GRAD(Rho)x -0.1888951E-15 GRAD(Rho)y 0.6694948E-16 GRAD(Rho)z -0.6884684E-17 Laplacian 0.6609647E+00 (-1/4)Del**2(Rho)) -0.1652412E+00 Diamond 0.1556390E+01 Metallicity 0.5445661E+01 Ellipticity 0.3391734E-01 Gb(Abramov) 0.2601354E+00 Vb(Abramov) -0.3550295E+00 Hb(Abramov) -0.9489419E-01 Ex_ueg -0.6962165E-01 Ec_ueg -0.9744050E-02 Delta_ex -0.7321698E-01 Delta_ec 0.1621841E-01 Delta_et -0.2193326E+00 Pxc 0.7145042E+01 Qxc -0.4514438E+01 3,-1 61 3 -1 -2.340937 -0.843361 0.131323 Rho 0.5340689E-01 |GRAD(Rho)| 0.4338088E-13 GRAD(Rho)x -0.1666412E-13 GRAD(Rho)y 0.3960396E-13 GRAD(Rho)z -0.5977835E-14 Laplacian 0.2033130E+00 (-1/4)Del**2(Rho)) -0.5082824E-01 Diamond 0.1120772E+00 Metallicity 0.2567105E+01 Ellipticity 0.1801794E-01 Gb(Abramov) 0.5563239E-01 Vb(Abramov) -0.6043655E-01 Hb(Abramov) -0.4804157E-02 Ex_ueg -0.1485416E-01 Ec_ueg -0.2604042E-02 Delta_ex -0.1699029E-01 Delta_ec 0.6009099E-02 Delta_et -0.6444317E-01 Pxc 0.5704271E+01 Qxc -0.2827427E+01 3,-1 62 3 -1 -2.358134 2.327968 0.164361 Rho 0.1489361E+00 |GRAD(Rho)| 0.4467237E-15 GRAD(Rho)x -0.4371232E-15 GRAD(Rho)y -0.7142182E-17 GRAD(Rho)z -0.9183870E-16 Laplacian 0.6162354E+00 (-1/4)Del**2(Rho)) -0.1540588E+00 Diamond 0.1239249E+01 Metallicity 0.4679505E+01 Ellipticity 0.8497168E-02 Gb(Abramov) 0.2228591E+00 Vb(Abramov) -0.2916593E+00 Hb(Abramov) -0.6880024E-01 Ex_ueg -0.5830670E-01 Ec_ueg -0.8375445E-02 Delta_ex -0.6607308E-01 Delta_ec 0.1568231E-01 Delta_et -0.2085992E+00 Pxc 0.6961624E+01 Qxc -0.4213223E+01 3,-1 63 3 -1 -2.707198 -0.717277 2.455812 Rho 0.1678275E+00 |GRAD(Rho)| 0.5033002E-15 GRAD(Rho)x -0.3393011E-15 GRAD(Rho)y -0.3577325E-15 GRAD(Rho)z -0.1010612E-15 Laplacian 0.6521076E+00 (-1/4)Del**2(Rho)) -0.1630269E+00 Diamond 0.1509787E+01 Metallicity 0.5395922E+01 Ellipticity 0.3208838E-01 Gb(Abramov) 0.2552980E+00 Vb(Abramov) -0.3475691E+00 Hb(Abramov) -0.9227110E-01 Ex_ueg -0.6837055E-01 Ec_ueg -0.9594331E-02 Delta_ex -0.7198345E-01 Delta_ec 0.1604396E-01 Delta_et -0.2165920E+00 Pxc 0.7126141E+01 Qxc -0.4486638E+01 3,-1 64 3 -1 -2.578094 0.000499 3.814608 Rho 0.2218909E+00 |GRAD(Rho)| 0.1961232E-14 GRAD(Rho)x 0.4132708E-15 GRAD(Rho)y 0.1915591E-17 GRAD(Rho)z -0.1917195E-14 Laplacian 0.7973403E+00 (-1/4)Del**2(Rho)) -0.1993351E+00 Diamond 0.2584955E+01 Metallicity 0.7028594E+01 Ellipticity 0.8087131E-03 Gb(Abramov) 0.3663976E+00 Vb(Abramov) -0.5334601E+00 Hb(Abramov) -0.1670625E+00 Ex_ueg -0.9921353E-01 Ec_ueg -0.1319627E-01 Delta_ex -0.9450210E-01 Delta_ec 0.1822151E-01 Delta_et -0.2523241E+00 Pxc 0.7518301E+01 Qxc -0.5186294E+01 3,-1 65 3 +1 -0.491745 -0.849815 1.472805 Rho 0.5128780E-02 |GRAD(Rho)| 0.1082140E-15 GRAD(Rho)x 0.6909095E-16 GRAD(Rho)y -0.4541119E-16 GRAD(Rho)z 0.6981780E-16 Laplacian 0.1924555E-01 (-1/4)Del**2(Rho)) -0.4811388E-02 Diamond 0.2717376E-03 Metallicity 0.5461430E+00 Ellipticity -0.1357748E+01 Gb(Abramov) 0.3645543E-02 Vb(Abramov) -0.2479698E-02 Hb(Abramov) 0.1165845E-02 Ex_ueg -0.6532366E-03 Ec_ueg -0.1524590E-03 Delta_ex -0.7886346E-03 Delta_ec 0.2972409E-03 Delta_et -0.1751122E-02 Pxc 0.4284672E+01 Qxc -0.2653183E+01 3,+1 66 3 +1 -1.211615 -2.084190 1.734493 Rho 0.4876822E-02 |GRAD(Rho)| 0.1558406E-17 GRAD(Rho)x -0.2900970E-18 GRAD(Rho)y -0.3919336E-18 GRAD(Rho)z 0.1480155E-17 Laplacian 0.1966366E-01 (-1/4)Del**2(Rho)) -0.4915916E-02 Diamond 0.4844915E-03 Metallicity 0.4914851E+00 Ellipticity -0.7700569E+01 Gb(Abramov) 0.3679960E-02 Vb(Abramov) -0.2444005E-02 Hb(Abramov) 0.1235955E-02 Ex_ueg -0.6108028E-03 Ec_ueg -0.1416158E-03 Delta_ex -0.1012383E-02 Delta_ec 0.6895567E-03 Delta_et -0.3688393E-02 Pxc 0.4313097E+01 Qxc -0.1468165E+01 3,+1 67 3 -1 -2.364098 -2.329122 0.161616 Rho 0.1395186E+00 |GRAD(Rho)| 0.1914437E-16 GRAD(Rho)x -0.2168404E-18 GRAD(Rho)y 0.1460962E-16 GRAD(Rho)z -0.1237007E-16 Laplacian 0.5780385E+00 (-1/4)Del**2(Rho)) -0.1445096E+00 Diamond 0.1079044E+01 Metallicity 0.4474144E+01 Ellipticity 0.5086755E-02 Gb(Abramov) 0.2040992E+00 Vb(Abramov) -0.2636888E+00 Hb(Abramov) -0.5958961E-01 Ex_ueg -0.5344346E-01 Ec_ueg -0.7775968E-02 Delta_ex -0.6104333E-01 Delta_ec 0.1503281E-01 Delta_et -0.1982361E+00 Pxc 0.6872901E+01 Qxc -0.4060672E+01 3,-1 68 3 +3 1.836113 0.019661 1.309561 Rho 0.3464898E-02 |GRAD(Rho)| 0.2859141E-11 GRAD(Rho)x -0.5411648E-12 GRAD(Rho)y -0.3461570E-13 GRAD(Rho)z 0.2807246E-11 Laplacian 0.1396276E-01 (-1/4)Del**2(Rho)) -0.3490689E-02 Diamond 0.8653044E-04 Metallicity 0.3915549E+00 Ellipticity -0.1885476E+00 Gb(Abramov) 0.2554926E-02 Vb(Abramov) -0.1619162E-02 Hb(Abramov) 0.9357637E-03 Ex_ueg -0.3872329E-03 Ec_ueg -0.8146130E-04 Delta_ex -0.4777939E-03 Delta_ec 0.1356561E-03 Delta_et -0.7855658E-03 Pxc 0.4753581E+01 Qxc -0.3522097E+01 3,+3 69 3 -1 -1.423396 0.671088 3.021360 Rho 0.1452519E+00 |GRAD(Rho)| 0.2632042E-13 GRAD(Rho)x 0.1594241E-13 GRAD(Rho)y 0.6023787E-14 GRAD(Rho)z -0.2005787E-13 Laplacian 0.6050089E+00 (-1/4)Del**2(Rho)) -0.1512522E+00 Diamond 0.1178095E+01 Metallicity 0.4571455E+01 Ellipticity 0.1450515E-01 Gb(Abramov) 0.2160753E+00 Vb(Abramov) -0.2808983E+00 Hb(Abramov) -0.6482304E-01 Ex_ueg -0.5639156E-01 Ec_ueg -0.8140263E-02 Delta_ex -0.6444614E-01 Delta_ec 0.1544537E-01 Delta_et -0.2046115E+00 Pxc 0.6927487E+01 Qxc -0.4172521E+01 3,-1 70 3 +3 -0.872292 1.523194 1.304829 Rho 0.3811773E-02 |GRAD(Rho)| 0.1929972E-16 GRAD(Rho)x -0.7223690E-17 GRAD(Rho)y -0.1757920E-16 GRAD(Rho)z -0.3356992E-17 Laplacian 0.1551925E-01 (-1/4)Del**2(Rho)) -0.3879811E-02 Diamond 0.1003733E-03 Metallicity 0.4130040E+00 Ellipticity -0.1888943E+00 Gb(Abramov) 0.2853604E-02 Vb(Abramov) -0.1827396E-02 Hb(Abramov) 0.1026208E-02 Ex_ueg -0.4397654E-03 Ec_ueg -0.9614247E-04 Delta_ex -0.5317101E-03 Delta_ec 0.1292291E-03 Delta_et -0.7951519E-03 Pxc 0.4574101E+01 Qxc -0.4114477E+01 3,+3 71 3 +1 -1.133072 2.115021 1.725526 Rho 0.5010113E-02 |GRAD(Rho)| 0.4908339E-17 GRAD(Rho)x -0.1325913E-17 GRAD(Rho)y -0.1095575E-17 GRAD(Rho)z 0.4597114E-17 Laplacian 0.2021050E-01 (-1/4)Del**2(Rho)) -0.5052625E-02 Diamond 0.5077560E-03 Metallicity 0.5001673E+00 Ellipticity -0.6326422E+01 Gb(Abramov) 0.3789610E-02 Vb(Abramov) -0.2526595E-02 Hb(Abramov) 0.1263015E-02 Ex_ueg -0.6331624E-03 Ec_ueg -0.1473480E-03 Delta_ex -0.1037802E-02 Delta_ec 0.6945531E-03 Delta_et -0.3750795E-02 Pxc 0.4297053E+01 Qxc -0.1494201E+01 3,+1 72 3 +1 -0.873361 -1.520664 0.169850 Rho 0.8732342E-02 |GRAD(Rho)| 0.2127849E-15 GRAD(Rho)x 0.1638174E-15 GRAD(Rho)y 0.1355527E-15 GRAD(Rho)z 0.8168911E-17 Laplacian 0.3545267E-01 (-1/4)Del**2(Rho)) -0.8863167E-02 Diamond 0.9430786E-03 Metallicity 0.7197508E+00 Ellipticity -0.1379572E+01 Gb(Abramov) 0.6971990E-02 Vb(Abramov) -0.5080813E-02 Hb(Abramov) 0.1891177E-02 Ex_ueg -0.1328086E-02 Ec_ueg -0.3109054E-03 Delta_ex -0.1614576E-02 Delta_ec 0.4786689E-03 Delta_et -0.3300886E-02 Pxc 0.4271672E+01 Qxc -0.3373053E+01 3,+1 73 3 +3 -0.879917 -1.525708 1.317185 Rho 0.3697395E-02 |GRAD(Rho)| 0.2931830E-17 GRAD(Rho)x -0.5704210E-18 GRAD(Rho)y -0.1388461E-17 GRAD(Rho)z -0.2518417E-17 Laplacian 0.1500177E-01 (-1/4)Del**2(Rho)) -0.3750443E-02 Diamond 0.9293383E-04 Metallicity 0.4060975E+00 Ellipticity -0.1383321E+00 Gb(Abramov) 0.2754136E-02 Vb(Abramov) -0.1757830E-02 Hb(Abramov) 0.9963068E-03 Ex_ueg -0.4222596E-03 Ec_ueg -0.9129443E-04 Delta_ex -0.5097749E-03 Delta_ec 0.1245016E-03 Delta_et -0.7611974E-03 Pxc 0.4625251E+01 Qxc -0.4094526E+01 3,+3 74 3 +1 1.582973 -1.710977 1.342496 Rho 0.2193735E-01 |GRAD(Rho)| 0.8018800E-14 GRAD(Rho)x -0.2294714E-14 GRAD(Rho)y -0.1393525E-14 GRAD(Rho)z 0.7556026E-14 Laplacian 0.8163228E-01 (-1/4)Del**2(Rho)) -0.2040807E-01 Diamond 0.9373395E-02 Metallicity 0.1451192E+01 Ellipticity -0.5222346E+01 Gb(Abramov) 0.1854139E-01 Vb(Abramov) -0.1667470E-01 Hb(Abramov) 0.1866685E-02 Ex_ueg -0.4535557E-02 Ec_ueg -0.9357864E-03 Delta_ex -0.4962335E-02 Delta_ec 0.1489979E-02 Delta_et -0.1270122E-01 Pxc 0.4846787E+01 Qxc -0.3330474E+01 3,+1 75 3 -1 1.927667 1.624984 0.085899 Rho 0.4428584E-01 |GRAD(Rho)| 0.8022636E-16 GRAD(Rho)x 0.7804392E-16 GRAD(Rho)y 0.1402348E-16 GRAD(Rho)z -0.1219664E-16 Laplacian 0.1809655E+00 (-1/4)Del**2(Rho)) -0.4524138E-01 Diamond 0.8360931E-01 Metallicity 0.2110857E+01 Ellipticity 0.1516075E-01 Gb(Abramov) 0.4607727E-01 Vb(Abramov) -0.4691316E-01 Hb(Abramov) -0.8358877E-03 Ex_ueg -0.1157191E-01 Ec_ueg -0.2101540E-02 Delta_ex -0.1474457E-01 Delta_ec 0.5923835E-02 Delta_et -0.6059803E-01 Pxc 0.5506394E+01 Qxc -0.2489024E+01 3,-1 76 3 -1 -1.423711 -0.685486 3.036549 Rho 0.1359416E+00 |GRAD(Rho)| 0.8317647E-16 GRAD(Rho)x 0.8287370E-16 GRAD(Rho)y -0.6505213E-17 GRAD(Rho)z -0.2820620E-17 Laplacian 0.5664376E+00 (-1/4)Del**2(Rho)) -0.1416094E+00 Diamond 0.1020432E+01 Metallicity 0.4372350E+01 Ellipticity 0.1405821E-01 Gb(Abramov) 0.1976006E+00 Vb(Abramov) -0.2535918E+00 Hb(Abramov) -0.5599119E-01 Ex_ueg -0.5162438E-01 Ec_ueg -0.7549741E-02 Delta_ex -0.5939162E-01 Delta_ec 0.1473320E-01 Delta_et -0.1933258E+00 Pxc 0.6837901E+01 Qxc -0.4031142E+01 3,-1 77 3 -1 -0.828448 3.220894 0.162986 Rho 0.1240682E+00 |GRAD(Rho)| 0.3280355E-13 GRAD(Rho)x -0.6579250E-14 GRAD(Rho)y -0.3213465E-13 GRAD(Rho)z -0.3879885E-15 Laplacian 0.5148582E+00 (-1/4)Del**2(Rho)) -0.1287145E+00 Diamond 0.8374220E+00 Metallicity 0.4130726E+01 Ellipticity 0.2620604E-02 Gb(Abramov) 0.1744238E+00 Vb(Abramov) -0.2201330E+00 Hb(Abramov) -0.4570924E-01 Ex_ueg -0.4570170E-01 Ec_ueg -0.6804812E-02 Delta_ex -0.5288915E-01 Delta_ec 0.1383302E-01 Delta_et -0.1790897E+00 Pxc 0.6716086E+01 Qxc -0.3823398E+01 3,-1 78 3 +1 1.690540 2.916586 1.253841 Rho 0.1127119E-01 |GRAD(Rho)| 0.1661575E-16 GRAD(Rho)x -0.1605089E-16 GRAD(Rho)y 0.4211013E-17 GRAD(Rho)z -0.8481621E-18 Laplacian 0.5046342E-01 (-1/4)Del**2(Rho)) -0.1261585E-01 Diamond 0.1612700E-02 Metallicity 0.7737237E+00 Ellipticity -0.1214333E+01 Gb(Abramov) 0.1003743E-01 Vb(Abramov) -0.7459013E-02 Hb(Abramov) 0.2578420E-02 Ex_ueg -0.1866428E-02 Ec_ueg -0.4260298E-03 Delta_ex -0.2363613E-02 Delta_ec 0.5187408E-03 Delta_et -0.3938455E-02 Pxc 0.4380980E+01 Qxc -0.4556443E+01 3,+1 79 3 +1 0.968273 0.008232 1.462720 Rho 0.5257629E-02 |GRAD(Rho)| 0.2542618E-17 GRAD(Rho)x -0.1453578E-17 GRAD(Rho)y -0.2032445E-17 GRAD(Rho)z 0.4703026E-18 Laplacian 0.1978032E-01 (-1/4)Del**2(Rho)) -0.4945079E-02 Diamond 0.2911619E-03 Metallicity 0.5538131E+00 Ellipticity -0.1372197E+01 Gb(Abramov) 0.3753161E-02 Vb(Abramov) -0.2561243E-02 Hb(Abramov) 0.1191918E-02 Ex_ueg -0.6752092E-03 Ec_ueg -0.1580164E-03 Delta_ex -0.8173507E-03 Delta_ec 0.3091303E-03 Delta_et -0.1830447E-02 Pxc 0.4273031E+01 Qxc -0.2644033E+01 3,+1 80 3 -1 -0.837016 -3.219532 0.164531 Rho 0.1346313E+00 |GRAD(Rho)| 0.1437782E-14 GRAD(Rho)x 0.1415060E-14 GRAD(Rho)y -0.1221083E-15 GRAD(Rho)z -0.2234066E-15 Laplacian 0.5583942E+00 (-1/4)Del**2(Rho)) -0.1395986E+00 Diamond 0.9998677E+00 Metallicity 0.4364311E+01 Ellipticity 0.2975738E-02 Gb(Abramov) 0.1946076E+00 Vb(Abramov) -0.2496167E+00 Hb(Abramov) -0.5500907E-01 Ex_ueg -0.5096200E-01 Ec_ueg -0.7467079E-02 Delta_ex -0.5847499E-01 Delta_ec 0.1467225E-01 Delta_et -0.1924592E+00 Pxc 0.6824891E+01 Qxc -0.3985414E+01 3,-1 81 3 +1 -0.012044 -0.011661 3.112898 Rho 0.1299303E-01 |GRAD(Rho)| 0.8186290E-14 GRAD(Rho)x -0.1430099E-14 GRAD(Rho)y 0.8059869E-14 GRAD(Rho)z -0.9309586E-16 Laplacian 0.6535353E-01 (-1/4)Del**2(Rho)) -0.1633838E-01 Diamond 0.2841333E-02 Metallicity 0.7571722E+00 Ellipticity -0.1246122E+01 Gb(Abramov) 0.1295408E-01 Vb(Abramov) -0.9569784E-02 Hb(Abramov) 0.3384300E-02 Ex_ueg -0.2255964E-02 Ec_ueg -0.5056025E-03 Delta_ex -0.3260106E-02 Delta_ec 0.8115036E-03 Delta_et -0.6230952E-02 Pxc 0.4461932E+01 Qxc -0.4017365E+01 3,+1 82 3 +3 -0.007499 -0.011252 1.726502 Rho 0.3175667E-02 |GRAD(Rho)| 0.3365487E-13 GRAD(Rho)x -0.1409594E-13 GRAD(Rho)y 0.2401229E-13 GRAD(Rho)z 0.1890409E-13 Laplacian 0.1206178E-01 (-1/4)Del**2(Rho)) -0.3015446E-02 Diamond 0.5482456E-04 Metallicity 0.3919764E+00 Ellipticity -0.1068581E+00 Gb(Abramov) 0.2207295E-02 Vb(Abramov) -0.1399143E-02 Hb(Abramov) 0.8081513E-03 Ex_ueg -0.3447453E-03 Ec_ueg -0.6926944E-04 Delta_ex -0.3842262E-03 Delta_ec 0.8190199E-04 Delta_et -0.5114887E-03 Pxc 0.4976875E+01 Qxc -0.4691292E+01 3,+3 83 3 -1 0.117366 1.562099 3.015114 Rho 0.1265712E+00 |GRAD(Rho)| 0.1356766E-12 GRAD(Rho)x 0.1237042E-12 GRAD(Rho)y 0.5572371E-13 GRAD(Rho)z -0.5097089E-15 Laplacian 0.5319925E+00 (-1/4)Del**2(Rho)) -0.1329981E+00 Diamond 0.8805695E+00 Metallicity 0.4133003E+01 Ellipticity 0.1304721E-01 Gb(Abramov) 0.1802790E+00 Vb(Abramov) -0.2275599E+00 Hb(Abramov) -0.4728091E-01 Ex_ueg -0.4693515E-01 Ec_ueg -0.6961066E-02 Delta_ex -0.5483931E-01 Delta_ec 0.1409822E-01 Delta_et -0.1829179E+00 Pxc 0.6742523E+01 Qxc -0.3889802E+01 3,-1 84 3 -1 -0.067520 -4.560989 0.069625 Rho 0.2177505E+00 |GRAD(Rho)| 0.6284140E-15 GRAD(Rho)x 0.7918742E-16 GRAD(Rho)y 0.6200552E-15 GRAD(Rho)z -0.6453713E-16 Laplacian 0.8115411E+00 (-1/4)Del**2(Rho)) -0.2028853E+00 Diamond 0.2557682E+01 Metallicity 0.6692186E+01 Ellipticity 0.1807124E-01 Gb(Abramov) 0.3615478E+00 Vb(Abramov) -0.5202104E+00 Hb(Abramov) -0.1586626E+00 Ex_ueg -0.9675290E-01 Ec_ueg -0.1291465E-01 Delta_ex -0.9563167E-01 Delta_ec 0.1848969E-01 Delta_et -0.2551440E+00 Pxc 0.7491719E+01 Qxc -0.5172162E+01 3,-1 85 3 +1 0.671494 -2.241506 1.335195 Rho 0.2149810E-01 |GRAD(Rho)| 0.2226871E-15 GRAD(Rho)x 0.2966677E-16 GRAD(Rho)y 0.1906965E-15 GRAD(Rho)z -0.1111049E-15 Laplacian 0.7945371E-01 (-1/4)Del**2(Rho)) -0.1986343E-01 Diamond 0.8763682E-02 Metallicity 0.1441559E+01 Ellipticity -0.4655993E+01 Gb(Abramov) 0.1801467E-01 Vb(Abramov) -0.1616591E-01 Hb(Abramov) 0.1848757E-02 Ex_ueg -0.4414877E-02 Ec_ueg -0.9140690E-03 Delta_ex -0.4789859E-02 Delta_ec 0.1424199E-02 Delta_et -0.1208593E-01 Pxc 0.4829916E+01 Qxc -0.3363195E+01 3,+1 86 3 -1 0.109785 -1.570840 3.031699 Rho 0.1359735E+00 |GRAD(Rho)| 0.3952280E-15 GRAD(Rho)x 0.3926709E-15 GRAD(Rho)y -0.7670730E-17 GRAD(Rho)z -0.4422528E-16 Laplacian 0.5667305E+00 (-1/4)Del**2(Rho)) -0.1416826E+00 Diamond 0.1020378E+01 Metallicity 0.4371800E+01 Ellipticity 0.1347379E-01 Gb(Abramov) 0.1976897E+00 Vb(Abramov) -0.2536969E+00 Hb(Abramov) -0.5600713E-01 Ex_ueg -0.5164052E-01 Ec_ueg -0.7551754E-02 Delta_ex -0.5941584E-01 Delta_ec 0.1472237E-01 Delta_et -0.1931555E+00 Pxc 0.6838216E+01 Qxc -0.4035753E+01 3,-1 87 3 +1 1.785972 0.017670 0.127967 Rho 0.8426394E-02 |GRAD(Rho)| 0.1600777E-16 GRAD(Rho)x 0.1483502E-16 GRAD(Rho)y -0.5975602E-17 GRAD(Rho)z -0.6805496E-18 Laplacian 0.3306542E-01 (-1/4)Del**2(Rho)) -0.8266354E-02 Diamond 0.8488110E-03 Metallicity 0.7271803E+00 Ellipticity -0.1414016E+01 Gb(Abramov) 0.6512758E-02 Vb(Abramov) -0.4759162E-02 Hb(Abramov) 0.1753596E-02 Ex_ueg -0.1266409E-02 Ec_ueg -0.2972192E-03 Delta_ex -0.1497318E-02 Delta_ec 0.4555211E-03 Delta_et -0.3105154E-02 Pxc 0.4260859E+01 Qxc -0.3287044E+01 3,+1 88 3 -1 0.261068 -3.498698 1.071547 Rho 0.8795459E-01 |GRAD(Rho)| 0.5970763E-16 GRAD(Rho)x -0.6944823E-17 GRAD(Rho)y 0.5904497E-16 GRAD(Rho)z -0.5519267E-17 Laplacian 0.3550997E+00 (-1/4)Del**2(Rho)) -0.8877492E-01 Diamond 0.3740145E+00 Metallicity 0.3375673E+01 Ellipticity 0.1790890E-01 Gb(Abramov) 0.1091291E+00 Vb(Abramov) -0.1294833E+00 Hb(Abramov) -0.2035421E-01 Ex_ueg -0.2888881E-01 Ec_ueg -0.4601357E-02 Delta_ex -0.3350973E-01 Delta_ec 0.1002821E-01 Delta_et -0.1211686E+00 Pxc 0.6278324E+01 Qxc -0.3341546E+01 3,-1 89 3 -1 0.441849 -2.458698 0.134560 Rho 0.5104343E-01 |GRAD(Rho)| 0.2392562E-16 GRAD(Rho)x -0.2156186E-16 GRAD(Rho)y 0.5196547E-17 GRAD(Rho)z 0.8973149E-17 Laplacian 0.1930830E+00 (-1/4)Del**2(Rho)) -0.4827075E-01 Diamond 0.9990232E-01 Metallicity 0.2506699E+01 Ellipticity 0.1811164E-01 Gb(Abramov) 0.5234721E-01 Vb(Abramov) -0.5642367E-01 Hb(Abramov) -0.4076458E-02 Ex_ueg -0.1398422E-01 Ec_ueg -0.2472632E-02 Delta_ex -0.1594404E-01 Delta_ec 0.5695027E-02 Delta_et -0.6035982E-01 Pxc 0.5655601E+01 Qxc -0.2799642E+01 3,-1 90 3 -1 0.001775 3.514722 -0.983818 Rho 0.2215611E+00 |GRAD(Rho)| 0.2018374E-15 GRAD(Rho)x -0.1099110E-16 GRAD(Rho)y 0.1851275E-16 GRAD(Rho)z -0.2006858E-15 Laplacian 0.8634016E+00 (-1/4)Del**2(Rho)) -0.2158504E+00 Diamond 0.2745631E+01 Metallicity 0.6474747E+01 Ellipticity 0.5216068E-02 Gb(Abramov) 0.3768297E+00 Vb(Abramov) -0.5378090E+00 Hb(Abramov) -0.1609793E+00 Ex_ueg -0.9901698E-01 Ec_ueg -0.1317380E-01 Delta_ex -0.1020053E+00 Delta_ec 0.1922688E-01 Delta_et -0.2642024E+00 Pxc 0.7516203E+01 Qxc -0.5305351E+01 3,-1 91 3 -1 0.449900 2.470395 0.127922 Rho 0.5117349E-01 |GRAD(Rho)| 0.1396177E-11 GRAD(Rho)x -0.1344528E-11 GRAD(Rho)y 0.3591835E-12 GRAD(Rho)z 0.1119976E-12 Laplacian 0.1937745E+00 (-1/4)Del**2(Rho)) -0.4844362E-01 Diamond 0.1005451E+00 Metallicity 0.2508370E+01 Ellipticity 0.2189231E-01 Gb(Abramov) 0.5254817E-01 Vb(Abramov) -0.5665272E-01 Hb(Abramov) -0.4104551E-02 Ex_ueg -0.1403175E-01 Ec_ueg -0.2479842E-02 Delta_ex -0.1600882E-01 Delta_ec 0.5710652E-02 Delta_et -0.6056396E-01 Pxc 0.5658323E+01 Qxc -0.2803326E+01 3,-1 92 3 +1 0.672718 2.245774 1.335611 Rho 0.2146997E-01 |GRAD(Rho)| 0.2191647E-14 GRAD(Rho)x 0.5868006E-17 GRAD(Rho)y -0.1838315E-14 GRAD(Rho)z -0.1193265E-14 Laplacian 0.7958226E-01 (-1/4)Del**2(Rho)) -0.1989556E-01 Diamond 0.8806948E-02 Metallicity 0.1436093E+01 Ellipticity -0.4793443E+01 Gb(Abramov) 0.1802569E-01 Vb(Abramov) -0.1615582E-01 Hb(Abramov) 0.1869874E-02 Ex_ueg -0.4407175E-02 Ec_ueg -0.9126800E-03 Delta_ex -0.4801931E-02 Delta_ec 0.1437158E-02 Delta_et -0.1218851E-01 Pxc 0.4828829E+01 Qxc -0.3341268E+01 3,+1 93 3 -1 0.263410 3.504783 1.067843 Rho 0.8609566E-01 |GRAD(Rho)| 0.8523580E-16 GRAD(Rho)x -0.6971928E-17 GRAD(Rho)y 0.4753041E-16 GRAD(Rho)z -0.7040877E-16 Laplacian 0.3467455E+00 (-1/4)Del**2(Rho)) -0.8668637E-01 Diamond 0.3559873E+00 Metallicity 0.3336090E+01 Ellipticity 0.1691449E-01 Gb(Abramov) 0.1059898E+00 Vb(Abramov) -0.1252933E+00 Hb(Abramov) -0.1930347E-01 Ex_ueg -0.2807761E-01 Ec_ueg -0.4490781E-02 Delta_ex -0.3256325E-01 Delta_ec 0.9840192E-02 Delta_et -0.1183610E+00 Pxc 0.6252277E+01 Qxc -0.3309209E+01 3,-1 94 3 -1 -0.075544 4.569505 0.068435 Rho 0.2170848E+00 |GRAD(Rho)| 0.1388027E-12 GRAD(Rho)x 0.2834207E-13 GRAD(Rho)y -0.1346403E-12 GRAD(Rho)z -0.1830045E-13 Laplacian 0.8087932E+00 (-1/4)Del**2(Rho)) -0.2021983E+00 Diamond 0.2540261E+01 Metallicity 0.6680739E+01 Ellipticity 0.1686520E-01 Gb(Abramov) 0.3599379E+00 Vb(Abramov) -0.5176775E+00 Hb(Abramov) -0.1577396E+00 Ex_ueg -0.9635868E-01 Ec_ueg -0.1286945E-01 Delta_ex -0.9523628E-01 Delta_ec 0.1844969E-01 Delta_et -0.2545705E+00 Pxc 0.7487396E+01 Qxc -0.5161944E+01 3,-1 95 3 -1 0.014201 -3.504764 -0.978431 Rho 0.2214682E+00 |GRAD(Rho)| 0.3700784E-15 GRAD(Rho)x -0.2393376E-16 GRAD(Rho)y 0.1056013E-15 GRAD(Rho)z -0.3538836E-15 Laplacian 0.8662778E+00 (-1/4)Del**2(Rho)) -0.2165695E+00 Diamond 0.2750267E+01 Metallicity 0.6448741E+01 Ellipticity 0.6345617E-02 Gb(Abramov) 0.3771464E+00 Vb(Abramov) -0.5377233E+00 Hb(Abramov) -0.1605769E+00 Ex_ueg -0.9896164E-01 Ec_ueg -0.1316748E-01 Delta_ex -0.1023155E+00 Delta_ec 0.1926024E-01 Delta_et -0.2645219E+00 Pxc 0.7515611E+01 Qxc -0.5312266E+01 3,-1 96 3 -1 1.128433 -3.595082 -0.032461 Rho 0.1450981E+00 |GRAD(Rho)| 0.7308756E-14 GRAD(Rho)x -0.7219594E-14 GRAD(Rho)y -0.1136189E-14 GRAD(Rho)z -0.6676872E-16 Laplacian 0.5554381E+00 (-1/4)Del**2(Rho)) -0.1388595E+00 Diamond 0.1092499E+01 Metallicity 0.4970655E+01 Ellipticity 0.4550664E-01 Gb(Abramov) 0.2076102E+00 Vb(Abramov) -0.2763608E+00 Hb(Abramov) -0.6875063E-01 Ex_ueg -0.5631196E-01 Ec_ueg -0.8130463E-02 Delta_ex -0.5927860E-01 Delta_ec 0.1441233E-01 Delta_et -0.1914007E+00 Pxc 0.6926046E+01 Qxc -0.4113046E+01 3,-1 97 3 -1 1.912212 -1.610526 0.122664 Rho 0.5086703E-01 |GRAD(Rho)| 0.3611114E-16 GRAD(Rho)x -0.3607090E-16 GRAD(Rho)y -0.1693854E-17 GRAD(Rho)z 0.1891001E-18 Laplacian 0.1913770E+00 (-1/4)Del**2(Rho)) -0.4784425E-01 Diamond 0.9871556E-01 Metallicity 0.2514494E+01 Ellipticity 0.2158778E-01 Gb(Abramov) 0.5194685E-01 Vb(Abramov) -0.5604945E-01 Hb(Abramov) -0.4102598E-02 Ex_ueg -0.1391982E-01 Ec_ueg -0.2462856E-02 Delta_ex -0.1579613E-01 Delta_ec 0.5656959E-02 Delta_et -0.5990616E-01 Pxc 0.5651901E+01 Qxc -0.2792335E+01 3,-1 98 3 -1 0.719704 -2.700951 2.457135 Rho 0.1701653E+00 |GRAD(Rho)| 0.1579422E-12 GRAD(Rho)x -0.9563502E-13 GRAD(Rho)y 0.1112553E-12 GRAD(Rho)z 0.5849736E-13 Laplacian 0.6613633E+00 (-1/4)Del**2(Rho)) -0.1653408E+00 Diamond 0.1557501E+01 Metallicity 0.5444499E+01 Ellipticity 0.3384342E-01 Gb(Abramov) 0.2602602E+00 Vb(Abramov) -0.3551796E+00 Hb(Abramov) -0.9491939E-01 Ex_ueg -0.6964334E-01 Ec_ueg -0.9746644E-02 Delta_ex -0.7326319E-01 Delta_ec 0.1622323E-01 Delta_et -0.2193928E+00 Pxc 0.7145367E+01 Qxc -0.4515943E+01 3,-1 99 3 -1 0.720312 2.707210 2.456818 Rho 0.1718893E+00 |GRAD(Rho)| 0.3556169E-15 GRAD(Rho)x -0.3326739E-15 GRAD(Rho)y -0.1045984E-15 GRAD(Rho)z -0.6964644E-16 Laplacian 0.6644381E+00 (-1/4)Del**2(Rho)) -0.1661095E+00 Diamond 0.1586557E+01 Metallicity 0.5511121E+01 Ellipticity 0.3358155E-01 Gb(Abramov) 0.2633146E+00 Vb(Abramov) -0.3605197E+00 Hb(Abramov) -0.9720511E-01 Ex_ueg -0.7058571E-01 Ec_ueg -0.9859171E-02 Delta_ex -0.7381252E-01 Delta_ec 0.1629704E-01 Delta_et -0.2207606E+00 Pxc 0.7159396E+01 Qxc -0.4529197E+01 3,-1 100 3 -1 0.391230 0.680409 -0.063069 Rho 0.1617528E+00 |GRAD(Rho)| 0.5821183E-13 GRAD(Rho)x -0.2484644E-13 GRAD(Rho)y -0.4595976E-13 GRAD(Rho)z -0.2567044E-13 Laplacian 0.3767430E+00 (-1/4)Del**2(Rho)) -0.9418574E-01 Diamond 0.8565441E+00 Metallicity 0.8783229E+01 Ellipticity 0.3743500E-02 Gb(Abramov) 0.2006663E+00 Vb(Abramov) -0.3071469E+00 Hb(Abramov) -0.1064806E+00 Ex_ueg -0.6509096E-01 Ec_ueg -0.9200056E-02 Delta_ex -0.4140593E-01 Delta_ec 0.9711935E-02 Delta_et -0.1314384E+00 Pxc 0.7075061E+01 Qxc -0.4263406E+01 3,-1 101 3 -1 1.284962 -2.225174 3.804102 Rho 0.2223628E+00 |GRAD(Rho)| 0.2961924E-15 GRAD(Rho)x -0.1641889E-15 GRAD(Rho)y 0.1315408E-15 GRAD(Rho)z 0.2084921E-15 Laplacian 0.7997469E+00 (-1/4)Del**2(Rho)) -0.1999367E+00 Diamond 0.2599598E+01 Metallicity 0.7032304E+01 Ellipticity 0.1013392E-03 Gb(Abramov) 0.3676271E+00 Vb(Abramov) -0.5353175E+00 Hb(Abramov) -0.1676904E+00 Ex_ueg -0.9949502E-01 Ec_ueg -0.1322843E-01 Delta_ex -0.9484060E-01 Delta_ec 0.1826762E-01 Delta_et -0.2530027E+00 Pxc 0.7521300E+01 Qxc -0.5191733E+01 3,-1 102 3 +1 1.487565 -2.420864 0.095942 Rho 0.2896129E-01 |GRAD(Rho)| 0.2181907E-16 GRAD(Rho)x 0.1662836E-16 GRAD(Rho)y 0.1402968E-16 GRAD(Rho)z 0.1654549E-17 Laplacian 0.1153616E+00 (-1/4)Del**2(Rho)) -0.2884041E-01 Diamond 0.1884086E-01 Metallicity 0.1631480E+01 Ellipticity -0.5180871E+01 Gb(Abramov) 0.2706903E-01 Vb(Abramov) -0.2529765E-01 Hb(Abramov) 0.1771380E-02 Ex_ueg -0.6568643E-02 Ec_ueg -0.1290155E-02 Delta_ex -0.7496251E-02 Delta_ec 0.2015674E-02 Delta_et -0.1842932E-01 Pxc 0.5091360E+01 Qxc -0.3718979E+01 3,+1 103 3 -1 0.948584 -1.641206 1.589203 Rho 0.2583753E-01 |GRAD(Rho)| 0.3256936E-16 GRAD(Rho)x 0.4993504E-17 GRAD(Rho)y -0.7770019E-17 GRAD(Rho)z 0.3123228E-16 Laplacian 0.9247252E-01 (-1/4)Del**2(Rho)) -0.2311813E-01 Diamond 0.1704331E-01 Metallicity 0.1682747E+01 Ellipticity 0.9188925E-01 Gb(Abramov) 0.2189575E-01 Vb(Abramov) -0.2067336E-01 Hb(Abramov) 0.1222383E-02 Ex_ueg -0.5641393E-02 Ec_ueg -0.1130974E-02 Delta_ex -0.6258218E-02 Delta_ec 0.2383392E-02 Delta_et -0.2103890E-01 Pxc 0.4988083E+01 Qxc -0.2625761E+01 3,-1 104 3 -1 1.134276 3.631773 -0.053330 Rho 0.1557993E+00 |GRAD(Rho)| 0.1437784E-15 GRAD(Rho)x -0.1361487E-15 GRAD(Rho)y 0.4621020E-16 GRAD(Rho)z -0.6268044E-18 Laplacian 0.5959094E+00 (-1/4)Del**2(Rho)) -0.1489773E+00 Diamond 0.1270607E+01 Metallicity 0.5216456E+01 Ellipticity 0.3769176E-01 Gb(Abramov) 0.2288405E+00 Vb(Abramov) -0.3087037E+00 Hb(Abramov) -0.7986318E-01 Ex_ueg -0.6191642E-01 Ec_ueg -0.8815782E-02 Delta_ex -0.6465959E-01 Delta_ec 0.1509038E-01 Delta_et -0.2021966E+00 Pxc 0.7023361E+01 Qxc -0.4284823E+01 3,-1 105 3 +3 1.552180 2.646402 1.110905 Rho 0.1088571E-01 |GRAD(Rho)| 0.3391402E-14 GRAD(Rho)x -0.1540449E-14 GRAD(Rho)y -0.2537394E-14 GRAD(Rho)z -0.1640200E-14 Laplacian 0.4755655E-01 (-1/4)Del**2(Rho)) -0.1188914E-01 Diamond 0.9135124E-03 Metallicity 0.7747548E+00 Ellipticity -0.5382133E+00 Gb(Abramov) 0.9461285E-02 Vb(Abramov) -0.7033434E-02 Hb(Abramov) 0.2427851E-02 Ex_ueg -0.1781808E-02 Ec_ueg -0.4083771E-03 Delta_ex -0.2030438E-02 Delta_ec 0.1743680E-03 Delta_et -0.1633597E-02 Pxc 0.4363144E+01 Qxc -0.1164455E+02 3,+3 106 3 -1 1.290196 0.890680 3.021701 Rho 0.1331728E+00 |GRAD(Rho)| 0.6545085E-14 GRAD(Rho)x -0.7185109E-15 GRAD(Rho)y 0.6503939E-14 GRAD(Rho)z -0.1437381E-15 Laplacian 0.5547149E+00 (-1/4)Del**2(Rho)) -0.1386787E+00 Diamond 0.9773469E+00 Metallicity 0.4314221E+01 Ellipticity 0.1519344E-01 Gb(Abramov) 0.1921676E+00 Vb(Abramov) -0.2456565E+00 Hb(Abramov) -0.5348888E-01 Ex_ueg -0.5022721E-01 Ec_ueg -0.7375196E-02 Delta_ex -0.5790177E-01 Delta_ec 0.1455078E-01 Delta_et -0.1904138E+00 Pxc 0.6810288E+01 Qxc -0.3979289E+01 3,-1 107 3 -1 0.952419 1.652391 1.585674 Rho 0.2565391E-01 |GRAD(Rho)| 0.3387858E-15 GRAD(Rho)x -0.2126001E-16 GRAD(Rho)y 0.2182907E-15 GRAD(Rho)z 0.2582111E-15 Laplacian 0.9170704E-01 (-1/4)Del**2(Rho)) -0.2292676E-01 Diamond 0.1685388E-01 Metallicity 0.1676743E+01 Ellipticity 0.9315986E-01 Gb(Abramov) 0.2169155E-01 Vb(Abramov) -0.2045635E-01 Hb(Abramov) 0.1235206E-02 Ex_ueg -0.5588002E-02 Ec_ueg -0.1121694E-02 Delta_ex -0.6207561E-02 Delta_ec 0.2385300E-02 Delta_et -0.2101165E-01 Pxc 0.4981754E+01 Qxc -0.2602424E+01 3,-1 108 3 -1 1.268617 2.231450 3.810804 Rho 0.2209648E+00 |GRAD(Rho)| 0.3752409E-15 GRAD(Rho)x -0.6376464E-16 GRAD(Rho)y 0.2127747E-16 GRAD(Rho)z -0.3691708E-15 Laplacian 0.7955607E+00 (-1/4)Del**2(Rho)) -0.1988902E+00 Diamond 0.2566206E+01 Metallicity 0.6995386E+01 Ellipticity 0.2456599E-02 Gb(Abramov) 0.3644790E+00 Vb(Abramov) -0.5300679E+00 Hb(Abramov) -0.1655889E+00 Ex_ueg -0.9866184E-01 Ec_ueg -0.1313320E-01 Delta_ex -0.9418916E-01 Delta_ec 0.1820205E-01 Delta_et -0.2519906E+00 Pxc 0.7512400E+01 Qxc -0.5174645E+01 3,-1 109 3 +1 1.661456 2.346916 0.064262 Rho 0.2617895E-01 |GRAD(Rho)| 0.3157076E-16 GRAD(Rho)x -0.3087469E-16 GRAD(Rho)y -0.4372381E-17 GRAD(Rho)z -0.4934424E-17 Laplacian 0.9896827E-01 (-1/4)Del**2(Rho)) -0.2474207E-01 Diamond 0.1174227E-01 Metallicity 0.1607080E+01 Ellipticity -0.2376728E+01 Gb(Abramov) 0.2312179E-01 Vb(Abramov) -0.2150152E-01 Hb(Abramov) 0.1620275E-02 Ex_ueg -0.5741006E-02 Ec_ueg -0.1148254E-02 Delta_ex -0.6022301E-02 Delta_ec 0.1305680E-02 Delta_et -0.1172984E-01 Pxc 0.4999771E+01 Qxc -0.4612388E+01 3,+1 110 3 +3 1.501300 -2.624647 1.118048 Rho 0.1157435E-01 |GRAD(Rho)| 0.6154369E-17 GRAD(Rho)x 0.1884197E-17 GRAD(Rho)y -0.4181545E-17 GRAD(Rho)z 0.4103748E-17 Laplacian 0.5289362E-01 (-1/4)Del**2(Rho)) -0.1322340E-01 Diamond 0.1072675E-02 Metallicity 0.7715617E+00 Ellipticity -0.5294431E+00 Gb(Abramov) 0.1051605E-01 Vb(Abramov) -0.7808692E-02 Hb(Abramov) 0.2707356E-02 Ex_ueg -0.1933661E-02 Ec_ueg -0.4399552E-03 Delta_ex -0.2288968E-02 Delta_ec 0.1752698E-03 Delta_et -0.1702966E-02 Pxc 0.4395132E+01 Qxc -0.1305968E+02 3,+3 111 3 +1 1.666589 -2.921066 1.273671 Rho 0.1215134E-01 |GRAD(Rho)| 0.1271549E-16 GRAD(Rho)x -0.6973799E-17 GRAD(Rho)y 0.3271876E-17 GRAD(Rho)z 0.1011655E-16 Laplacian 0.5688204E-01 (-1/4)Del**2(Rho)) -0.1422051E-01 Diamond 0.2019691E-02 Metallicity 0.7780571E+00 Ellipticity -0.1206844E+01 Gb(Abramov) 0.1132440E-01 Vb(Abramov) -0.8428294E-02 Hb(Abramov) 0.2896109E-02 Ex_ueg -0.2063244E-02 Ec_ueg -0.4665598E-03 Delta_ex -0.2720266E-02 Delta_ec 0.5865679E-03 Delta_et -0.4527616E-02 Pxc 0.4422249E+01 Qxc -0.4637598E+01 3,+1 112 3 -1 1.962457 -1.992918 2.447145 Rho 0.1711085E+00 |GRAD(Rho)| 0.2032679E-14 GRAD(Rho)x -0.1619581E-14 GRAD(Rho)y 0.2089461E-16 GRAD(Rho)z 0.1228130E-14 Laplacian 0.6658856E+00 (-1/4)Del**2(Rho)) -0.1664714E+00 Diamond 0.1576519E+01 Metallicity 0.5457572E+01 Ellipticity 0.3719920E-01 Gb(Abramov) 0.2624025E+00 Vb(Abramov) -0.3583337E+00 Hb(Abramov) -0.9593113E-01 Ex_ueg -0.7015852E-01 Ec_ueg -0.9808186E-02 Delta_ex -0.7384882E-01 Delta_ec 0.1627982E-01 Delta_et -0.2202118E+00 Pxc 0.7153058E+01 Qxc -0.4536218E+01 3,-1 113 3 +1 2.414628 0.095125 1.690429 Rho 0.4198241E-02 |GRAD(Rho)| 0.5504546E-17 GRAD(Rho)x 0.2955516E-17 GRAD(Rho)y 0.2645258E-17 GRAD(Rho)z -0.3816747E-17 Laplacian 0.1670080E-01 (-1/4)Del**2(Rho)) -0.4175201E-02 Diamond 0.3177664E-03 Metallicity 0.4508044E+00 Ellipticity -0.2976468E+01 Gb(Abramov) 0.3097167E-02 Vb(Abramov) -0.2019133E-02 Hb(Abramov) 0.1078034E-02 Ex_ueg -0.5001976E-03 Ec_ueg -0.1125747E-03 Delta_ex -0.8146771E-03 Delta_ec 0.5464274E-03 Delta_et -0.2807123E-02 Pxc 0.4443250E+01 Qxc -0.1490915E+01 3,+1 114 3 +1 1.908518 1.743553 1.035358 Rho 0.1992232E-01 |GRAD(Rho)| 0.2965474E-16 GRAD(Rho)x 0.8798139E-17 GRAD(Rho)y 0.4479479E-17 GRAD(Rho)z 0.2796302E-16 Laplacian 0.7236155E-01 (-1/4)Del**2(Rho)) -0.1809039E-01 Diamond 0.6926719E-02 Metallicity 0.1394243E+01 Ellipticity -0.3412473E+01 Gb(Abramov) 0.1626399E-01 Vb(Abramov) -0.1443759E-01 Hb(Abramov) 0.1826398E-02 Ex_ueg -0.3988762E-02 Ec_ueg -0.8366262E-03 Delta_ex -0.4237769E-02 Delta_ec 0.1228107E-02 Delta_et -0.1024562E-01 Pxc 0.4767675E+01 Qxc -0.3450650E+01 3,+1 115 3 -1 1.980174 2.002359 2.478259 Rho 0.1862517E+00 |GRAD(Rho)| 0.8279412E-15 GRAD(Rho)x -0.5699109E-15 GRAD(Rho)y -0.1912939E-16 GRAD(Rho)z 0.6002685E-15 Laplacian 0.7175657E+00 (-1/4)Del**2(Rho)) -0.1793914E+00 Diamond 0.1878623E+01 Metallicity 0.5833358E+01 Ellipticity 0.2883361E-01 Gb(Abramov) 0.2940033E+00 Vb(Abramov) -0.4086152E+00 Hb(Abramov) -0.1146119E+00 Ex_ueg -0.7855709E-01 Ec_ueg -0.1080328E-01 Delta_ex -0.8127853E-01 Delta_ec 0.1712441E-01 Delta_et -0.2336197E+00 Pxc 0.7271594E+01 Qxc -0.4746356E+01 3,-1 116 3 -1 2.519036 -2.786412 -0.042227 Rho 0.1206855E+00 |GRAD(Rho)| 0.2421378E-13 GRAD(Rho)x 0.2410251E-13 GRAD(Rho)y 0.1408433E-14 GRAD(Rho)z 0.1841928E-14 Laplacian 0.4673634E+00 (-1/4)Del**2(Rho)) -0.1168409E+00 Diamond 0.7344276E+00 Metallicity 0.4345602E+01 Ellipticity 0.3326959E-01 Gb(Abramov) 0.1625179E+00 Vb(Abramov) -0.2081949E+00 Hb(Abramov) -0.4567703E-01 Ex_ueg -0.4404787E-01 Ec_ueg -0.6594317E-02 Delta_ex -0.4768281E-01 Delta_ec 0.1261703E-01 Delta_et -0.1625299E+00 Pxc 0.6679672E+01 Qxc -0.3779241E+01 3,-1 117 3 -1 2.535507 2.828940 -0.087067 Rho 0.1052239E+00 |GRAD(Rho)| 0.2633946E-15 GRAD(Rho)x 0.1175207E-15 GRAD(Rho)y -0.2295527E-15 GRAD(Rho)z 0.5358330E-16 Laplacian 0.4320449E+00 (-1/4)Del**2(Rho)) -0.1080112E+00 Diamond 0.5929488E+00 Metallicity 0.3740600E+01 Ellipticity 0.2468620E-01 Gb(Abramov) 0.1393453E+00 Vb(Abramov) -0.1706793E+00 Hb(Abramov) -0.3133406E-01 Ex_ueg -0.3668912E-01 Ec_ueg -0.5642567E-02 Delta_ex -0.4295270E-01 Delta_ec 0.1252769E-01 Delta_et -0.1579948E+00 Pxc 0.6502205E+01 Qxc -0.3428622E+01 3,-1 118 3 -1 3.236340 -0.910153 0.120047 Rho 0.1609182E+00 |GRAD(Rho)| 0.9776080E-14 GRAD(Rho)x -0.7161250E-14 GRAD(Rho)y 0.6647189E-14 GRAD(Rho)z -0.3211136E-15 Laplacian 0.6593270E+00 (-1/4)Del**2(Rho)) -0.1648318E+00 Diamond 0.1451024E+01 Metallicity 0.4975702E+01 Ellipticity 0.4804646E-02 Gb(Abramov) 0.2465801E+00 Vb(Abramov) -0.3283285E+00 Hb(Abramov) -0.8174838E-01 Ex_ueg -0.6464358E-01 Ec_ueg -0.9146063E-02 Delta_ex -0.7201992E-01 Delta_ec 0.1639172E-01 Delta_et -0.2201405E+00 Pxc 0.7067914E+01 Qxc -0.4393677E+01 3,-1 119 3 -1 3.253191 0.873489 0.091563 Rho 0.1077285E+00 |GRAD(Rho)| 0.2270074E-15 GRAD(Rho)x 0.3790811E-16 GRAD(Rho)y -0.2237116E-15 GRAD(Rho)z -0.6962611E-17 Laplacian 0.4696643E+00 (-1/4)Del**2(Rho)) -0.1174161E+00 Diamond 0.6665775E+00 Metallicity 0.3578576E+01 Ellipticity 0.1523071E-02 Gb(Abramov) 0.1483078E+00 Vb(Abramov) -0.1791995E+00 Hb(Abramov) -0.3089170E-01 Ex_ueg -0.3785816E-01 Ec_ueg -0.5795552E-02 Delta_ex -0.4700183E-01 Delta_ec 0.1364402E-01 Delta_et -0.1730065E+00 Pxc 0.6532278E+01 Qxc -0.3444866E+01 3,-1 120 3 -1 2.916315 2.005957 1.052980 Rho 0.6332572E-01 |GRAD(Rho)| 0.1068345E-15 GRAD(Rho)x 0.1370838E-16 GRAD(Rho)y 0.6631844E-17 GRAD(Rho)z 0.1057436E-15 Laplacian 0.2675449E+00 (-1/4)Del**2(Rho)) -0.6688622E-01 Diamond 0.1963016E+00 Metallicity 0.2591294E+01 Ellipticity 0.6211341E-02 Gb(Abramov) 0.7347780E-01 Vb(Abramov) -0.8006937E-01 Hb(Abramov) -0.6591574E-02 Ex_ueg -0.1864198E-01 Ec_ueg -0.3163731E-02 Delta_ex -0.2367664E-01 Delta_ec 0.8479738E-02 Delta_et -0.9526003E-01 Pxc 0.5892401E+01 Qxc -0.2792143E+01 3,-1 121 3 -1 4.028949 2.270392 0.042104 Rho 0.1899428E+00 |GRAD(Rho)| 0.2521348E-14 GRAD(Rho)x 0.2112568E-14 GRAD(Rho)y 0.1003700E-15 GRAD(Rho)z -0.1372654E-14 Laplacian 0.7207974E+00 (-1/4)Del**2(Rho)) -0.1801993E+00 Diamond 0.1940258E+01 Metallicity 0.6000276E+01 Ellipticity 0.2274045E-01 Gb(Abramov) 0.3003405E+00 Vb(Abramov) -0.4204817E+00 Hb(Abramov) -0.1201412E+00 Ex_ueg -0.8063967E-01 Ec_ueg -0.1104782E-01 Delta_ex -0.8211084E-01 Delta_ec 0.1721726E-01 Delta_et -0.2356639E+00 Pxc 0.7299148E+01 Qxc -0.4769099E+01 3,-1 122 3 -1 -3.026175 -1.720793 -0.984968 Rho 0.2212316E+00 |GRAD(Rho)| 0.1767123E-13 GRAD(Rho)x -0.3023609E-14 GRAD(Rho)y -0.4827986E-15 GRAD(Rho)z 0.1740394E-13 Laplacian 0.8665416E+00 (-1/4)Del**2(Rho)) -0.2166354E+00 Diamond 0.2746254E+01 Metallicity 0.6435301E+01 Ellipticity 0.6802470E-02 Gb(Abramov) 0.3767759E+00 Vb(Abramov) -0.5369165E+00 Hb(Abramov) -0.1601405E+00 Ex_ueg -0.9882067E-01 Ec_ueg -0.1315136E-01 Delta_ex -0.1023105E+00 Delta_ec 0.1925812E-01 Delta_et -0.2644228E+00 Pxc 0.7514102E+01 Qxc -0.5312591E+01 3,-1 123 3 -1 -0.766962 0.004486 -0.063191 Rho 0.1573832E+00 |GRAD(Rho)| 0.2645689E-12 GRAD(Rho)x 0.2438397E-12 GRAD(Rho)y 0.1425224E-13 GRAD(Rho)z -0.1016652E-12 Laplacian 0.3604215E+00 (-1/4)Del**2(Rho)) -0.9010538E-01 Diamond 0.7948970E+00 Metallicity 0.8771353E+01 Ellipticity 0.3864327E-02 Gb(Abramov) 0.1917946E+00 Vb(Abramov) -0.2934838E+00 Hb(Abramov) -0.1016892E+00 Ex_ueg -0.6275712E-01 Ec_ueg -0.8917811E-02 Delta_ex -0.3936448E-01 Delta_ec 0.9387652E-02 Delta_et -0.1266517E+00 Pxc 0.7037279E+01 Qxc -0.4193219E+01 3,-1 124 3 -1 0.011868 0.005082 -1.217747 Rho 0.2065157E+00 |GRAD(Rho)| 0.4875704E-16 GRAD(Rho)x 0.3252607E-18 GRAD(Rho)y 0.4228388E-17 GRAD(Rho)z 0.4857226E-16 Laplacian 0.6006369E+00 (-1/4)Del**2(Rho)) -0.1501592E+00 Diamond 0.1726578E+01 Metallicity 0.8277951E+01 Ellipticity 0.1004861E-02 Gb(Abramov) 0.3072746E+00 Vb(Abramov) -0.4643900E+00 Hb(Abramov) -0.1571154E+00 Ex_ueg -0.9015485E-01 Ec_ueg -0.1215523E-01 Delta_ex -0.6949806E-01 Delta_ec 0.1331349E-01 Delta_et -0.1809840E+00 Pxc 0.7416959E+01 Qxc -0.5220125E+01 3,-1 125 3 -1 1.283350 -0.886610 3.023205 Rho 0.1391287E+00 |GRAD(Rho)| 0.9572470E-13 GRAD(Rho)x -0.1054813E-13 GRAD(Rho)y -0.9511483E-13 GRAD(Rho)z -0.2263319E-14 Laplacian 0.5832862E+00 (-1/4)Del**2(Rho)) -0.1458216E+00 Diamond 0.1078914E+01 Metallicity 0.4413255E+01 Ellipticity 0.1301500E-01 Gb(Abramov) 0.2044723E+00 Vb(Abramov) -0.2631231E+00 Hb(Abramov) -0.5865078E-01 Ex_ueg -0.5324439E-01 Ec_ueg -0.7751265E-02 Delta_ex -0.6148657E-01 Delta_ec 0.1505629E-01 Delta_et -0.1982078E+00 Pxc 0.6869122E+01 Qxc -0.4083781E+01 3,-1 126 3 -1 2.888548 -1.991334 1.050026 Rho 0.8544637E-01 |GRAD(Rho)| 0.4372269E-13 GRAD(Rho)x -0.3594170E-13 GRAD(Rho)y 0.1066695E-13 GRAD(Rho)z 0.2249631E-13 Laplacian 0.3427711E+00 (-1/4)Del**2(Rho)) -0.8569279E-01 Diamond 0.3489020E+00 Metallicity 0.3332460E+01 Ellipticity 0.1768532E-01 Gb(Abramov) 0.1047232E+00 Vb(Abramov) -0.1237535E+00 Hb(Abramov) -0.1903037E-01 Ex_ueg -0.2779563E-01 Ec_ueg -0.4452232E-02 Delta_ex -0.3213858E-01 Delta_ec 0.9750687E-02 Delta_et -0.1171015E+00 Pxc 0.6243078E+01 Qxc -0.3296032E+01 3,-1 127 3 -1 3.970173 -2.262266 0.051252 Rho 0.2165385E+00 |GRAD(Rho)| 0.3393619E-15 GRAD(Rho)x -0.3287301E-15 GRAD(Rho)y 0.4109126E-16 GRAD(Rho)z -0.7358345E-16 Laplacian 0.8049824E+00 (-1/4)Del**2(Rho)) -0.2012456E+00 Diamond 0.2521532E+01 Metallicity 0.6684239E+01 Ellipticity 0.1597747E-01 Gb(Abramov) 0.3583594E+00 Vb(Abramov) -0.5154731E+00 Hb(Abramov) -0.1571138E+00 Ex_ueg -0.9603552E-01 Ec_ueg -0.1283239E-01 Delta_ex -0.9473140E-01 Delta_ec 0.1838555E-01 Delta_et -0.2536838E+00 Pxc 0.7483840E+01 Qxc -0.5152491E+01 3,-1 128 3 -1 3.103682 1.833860 -1.082387 Rho 0.1976146E+00 |GRAD(Rho)| 0.8273854E-15 GRAD(Rho)x 0.1076799E-15 GRAD(Rho)y 0.4083376E-16 GRAD(Rho)z 0.8193316E-15 Laplacian 0.7722714E+00 (-1/4)Del**2(Rho)) -0.1930679E+00 Diamond 0.2161759E+01 Metallicity 0.5982393E+01 Ellipticity 0.9230558E-02 Gb(Abramov) 0.3212132E+00 Vb(Abramov) -0.4493586E+00 Hb(Abramov) -0.1281453E+00 Ex_ueg -0.8501139E-01 Ec_ueg -0.1155854E-01 Delta_ex -0.8873736E-01 Delta_ec 0.1802478E-01 Delta_et -0.2468337E+00 Pxc 0.7354853E+01 Qxc -0.4923075E+01 3,-1 129 3 -1 -1.903441 -0.001318 1.592753 Rho 0.2511218E-01 |GRAD(Rho)| 0.8751105E-16 GRAD(Rho)x -0.1747204E-16 GRAD(Rho)y 0.6290366E-17 GRAD(Rho)z 0.8551809E-16 Laplacian 0.8995775E-01 (-1/4)Del**2(Rho)) -0.2248944E-01 Diamond 0.1582228E-01 Metallicity 0.1649612E+01 Ellipticity 0.9356698E-01 Gb(Abramov) 0.2117610E-01 Vb(Abramov) -0.1986276E-01 Hb(Abramov) 0.1313337E-02 Ex_ueg -0.5431222E-02 Ec_ueg -0.1094364E-02 Delta_ex -0.6031696E-02 Delta_ec 0.2294449E-02 Delta_et -0.2010004E-01 Pxc 0.4962904E+01 Qxc -0.2628821E+01 3,-1 130 3 -1 3.013898 -1.824296 -1.006717 Rho 0.2212503E+00 |GRAD(Rho)| 0.6085474E-15 GRAD(Rho)x -0.2343232E-16 GRAD(Rho)y 0.6353425E-16 GRAD(Rho)z 0.6047680E-15 Laplacian 0.8600527E+00 (-1/4)Del**2(Rho)) -0.2150132E+00 Diamond 0.2733434E+01 Metallicity 0.6484769E+01 Ellipticity 0.3829697E-02 Gb(Abramov) 0.3757272E+00 Vb(Abramov) -0.5364413E+00 Hb(Abramov) -0.1607141E+00 Ex_ueg -0.9883184E-01 Ec_ueg -0.1315264E-01 Delta_ex -0.1015909E+00 Delta_ec 0.1919253E-01 Delta_et -0.2638436E+00 Pxc 0.7514222E+01 Qxc -0.5293251E+01 3,-1 131 3 -1 0.392119 -0.663032 -0.062244 Rho 0.1584380E+00 |GRAD(Rho)| 0.3972097E-14 GRAD(Rho)x 0.1920339E-14 GRAD(Rho)y -0.2862294E-14 GRAD(Rho)z 0.1974115E-14 Laplacian 0.3629652E+00 (-1/4)Del**2(Rho)) -0.9074130E-01 Diamond 0.8077570E+00 Metallicity 0.8807388E+01 Ellipticity 0.2544850E-02 Gb(Abramov) 0.1936932E+00 Vb(Abramov) -0.2966450E+00 Hb(Abramov) -0.1029519E+00 Ex_ueg -0.6331854E-01 Ec_ueg -0.8985837E-02 Delta_ex -0.3971481E-01 Delta_ec 0.9451540E-02 Delta_et -0.1276647E+00 Pxc 0.7046481E+01 Qxc -0.4201940E+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 89 80 95 88 96 84 127 91 90 77 104 93 94 129 76 69 63 60 64 97 118 130 126 116 108 107 106 83 115 99 48 49 55 62 50 54 61 122 67 53 52 51 103 125 86 112 98 101 75 119 128 121 120 117 131 124 100 123 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 15 16 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 36 36 2.368702 1.954963 1.772905 2.138698 1.939379 1.780473 1.782769 2.366890 1.772842 1.987415 1.911072 2.147204 1.781680 2.681975 1.953686 1.927562 1.881743 1.876226 1.773588 2.370761 1.887289 1.773362 2.150454 2.012003 1.775221 2.671116 1.961229 1.981334 1.841591 1.872081 1.781546 2.350086 1.772555 1.915562 1.985967 2.141768 2.349400 1.773346 1.940957 1.961854 2.134004 1.780770 2.669243 1.943651 1.953618 1.873784 1.876053 1.772745 2.414621 2.033983 1.816681 1.833271 2.263638 2.056421 1.771552 1.648044 1.762059 1.774177 2.370420 1.955328 1.772941 2.139154 1.939870 1.780492 1.782786 2.368673 1.772879 1.987755 1.911488 2.147666 1.781696 2.683592 1.954150 1.928056 1.882165 1.876621 1.773592 2.372354 1.887537 1.773413 2.150922 2.012536 1.775231 2.672590 1.961689 1.981772 1.841879 1.872471 1.781562 2.351593 1.772599 1.915955 1.986465 2.142233 2.350998 1.773387 1.941333 1.962353 2.134459 1.780788 2.670748 1.944147 1.954099 1.874197 1.876453 1.772753 2.416745 2.034153 1.816703 1.833280 2.263915 2.056661 1.771571 1.648052 1.762079 1.774202 27 24 23 26 25 23 25 27 24 24 25 26 23 31 25 25 25 24 22 27 26 25 29 25 26 29 26 27 24 25 23 27 23 25 25 27 27 24 24 25 27 23 29 27 26 24 24 25 27 27 23 27 27 29 25 21 24 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.3130 -0.9190 2.3025 2.3565 2.3108 2.3480 2.3154 -0.9138 -0.9128 2.3164 2.3586 2.0154 -1.0745 -0.9380 -1.0725 -1.0787 -0.8600 -1.0043 -0.8606 -0.9886 -0.9864 -0.9867 -0.8641 -0.9933 -0.9915 -0.8614 -0.9854 -0.8690 -0.9972 -1.0210 -0.9726 -1.0217 -0.9985 -1.0304 -1.0019 2.1417 -0.9102 -0.9991 -1.0224 -0.9990 -0.9110 -0.9072 -0.9157 -0.9098 2.1420 1.9442 2.1495 2.1136 2.1465 2.1226 2.1409 1.9459 1.9444 2.1408 2.1156 2.1543 1.9323 1.9475 1.9334 1.9316 1.9474 1.9260 1.9475 1.9250 1.9302 1.9250 1.9472 1.9258 1.9263 1.9473 1.9254 1.9468 1.9346 1.9286 1.9383 1.9324 1.9342 1.9309 1.9339 0.9065 1.9447 1.9342 1.9322 1.9345 1.9447 1.9467 1.9443 1.9462 6.1163 4.9462 6.1187 6.1070 6.1176 6.1082 6.1149 4.9382 4.9396 6.1155 6.1069 6.1016 5.1108 4.9597 5.1084 5.1155 4.8824 5.0518 4.8829 5.0354 5.0325 5.0336 4.8867 5.0397 5.0374 4.8839 5.0319 4.8923 5.0346 5.0704 5.0063 5.0597 5.0361 5.0711 5.0402 1.4208 4.9366 5.0368 5.0606 5.0363 4.9374 4.9304 4.9427 4.9336 3.3994 0.0286 3.4001 3.3931 3.3958 3.3915 3.3994 0.0297 0.0288 3.3980 3.3890 2.6957 0.0313 0.0308 0.0307 0.0317 0.0302 0.0265 0.0303 0.0281 0.0236 0.0281 0.0302 0.0278 0.0278 0.0302 0.0280 0.0300 0.0280 0.0220 0.0280 0.0297 0.0282 0.0284 0.0278 10.5310 0.0289 0.0281 0.0296 0.0282 0.0289 0.0301 0.0287 0.0299 14.0293 0.0000 14.0292 14.0299 14.0293 14.0297 14.0293 0.0000 0.0000 14.0294 14.0298 14.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.476151 -0.988108 2.473531 2.479739 2.471047 2.477598 2.475154 -0.979367 -0.981513 2.477373 2.481549 2.317893 -1.084293 -1.040372 -1.087202 -1.084693 -0.934494 -1.031659 -0.934724 -1.018063 -1.086961 -1.018537 -0.941568 -1.010384 -1.009971 -0.935455 -1.017409 -0.945368 -1.024453 -1.139315 -1.022958 -1.022810 -1.025228 -1.044631 -1.028836 2.273497 -0.978695 -1.026708 -1.023936 -1.026255 -0.978728 -0.971401 -0.984273 -0.975163 1.941108 -0.928436 1.947707 1.906233 1.942712 1.912348 1.940078 -0.917993 -0.921099 1.939619 1.909301 1.857681 -0.699733 -0.900145 -0.705807 -0.698229 -0.850859 -0.764484 -0.850733 -0.752344 -1.033791 -0.756924 -0.857041 -0.724374 -0.728411 -0.851257 -0.755674 -0.862409 -0.872151 -1.106455 -0.881108 -0.847684 -0.874917 -0.882024 -0.878534 1.787891 -0.918588 -0.876900 -0.849860 -0.872238 -0.918015 -0.910011 -0.923194 -0.913257 2.039203 -0.902344 2.045842 2.013266 2.043784 2.021089 2.036851 -0.882504 -0.896855 2.038174 2.022258 1.960942 -0.784077 -0.829518 -0.789976 -0.791292 -0.856031 -0.870618 -0.854752 -0.863184 -1.047802 -0.859209 -0.861885 -0.823442 -0.824773 -0.857124 -0.857828 -0.865593 -0.892493 -1.091575 -0.888634 -0.905788 -0.895531 -0.938163 -0.899596 1.746537 -0.894013 -0.897471 -0.908413 -0.894574 -0.894681 -0.872665 -0.899448 -0.876098 -7.92703980 -4.34406688 -27.28408531 28.74248055 -69.44456485 -18.92371029 7.29557595 -44.33798188 2.19557474 113.78254673 -304.0524 354.5906 43.9408 -369.9112 -124.3515 -399.7836 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Jun19-2024 11:49:41 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:44 Nodes: 1 Procs: 1 Jun19-2024 11:49:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:49 Nodes: 1 Procs: 1 Jun19-2024 11:49:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:49:53 Nodes: 1 Procs: 1 Jun19-2024 11:49:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:50:00 Nodes: 1 Procs: 5 *** (NO TITLE) *** -10 -14.21284546 -14.53312870 -14.57950372 -14.65788079 -14.66900789 -14.67793172 -14.68223877 -14.68583698 -14.68706796 -14.68869029 -14.68963986 -14.69054478 -14.69100336 -14.69125020 -14.69155621 -14.69152001 -14.69157139 -14.69157544 -14.69177643 GEOMETRY CONVERGED