ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:32:35 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 3.04 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 12:32:35 Nodes: 1 Procs: 1 Jun19-2024 12:32:38 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:32:42 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.98 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 12:32:35 Nodes: 1 Procs: 1 Jun19-2024 12:32:38 Nodes: 1 Procs: 1 0 Jun19-2024 12:32:42 Nodes: 1 Procs: 1 Jun19-2024 12:32:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:32:50 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.65 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 12:32:35 Nodes: 1 Procs: 1 Jun19-2024 12:32:38 Nodes: 1 Procs: 1 0 Jun19-2024 12:32:42 Nodes: 1 Procs: 1 Jun19-2024 12:32:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:32:50 Nodes: 1 Procs: 1 Jun19-2024 12:32:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:32:55 Arsenic (TZP, 3p frozen) c3-18 c3-18 c3-18 c3-18 c3-18 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.09 3.71 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 12:32:35 Nodes: 1 Procs: 1 Jun19-2024 12:32:38 Nodes: 1 Procs: 1 0 Jun19-2024 12:32:42 Nodes: 1 Procs: 1 Jun19-2024 12:32:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:32:50 Nodes: 1 Procs: 1 Jun19-2024 12:32:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 12:32:55 Nodes: 1 Procs: 1 Jun19-2024 12:32:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:33:05 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2267.6769999999997 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0.000000 Rho 0.4361415E+07 3,-3 4 3 -3 1.098248 2.912533 -1.908349 Rho 0.4361415E+07 3,-3 5 3 -3 -3.165342 -0.031317 -1.725402 Rho 0.4361415E+07 3,-3 6 3 -3 -3.165342 -0.031317 1.725402 Rho 0.4361415E+07 3,-3 7 3 -3 1.098248 2.912533 1.908349 Rho 0.4361415E+07 3,-3 8 3 -3 4.826768 0.186763 2.624460 Rho 0.3189813E+03 3,-3 9 3 -3 1.404586 4.565773 -2.492866 Rho 0.3191218E+03 3,-3 10 3 -3 -4.548843 0.145356 -2.841665 Rho 0.3191176E+03 3,-3 11 3 -3 0.802356 0.343790 1.403882 Rho 0.3190273E+03 3,-3 12 3 -3 0.029081 -2.026901 0.000000 Rho 0.3191812E+03 3,-3 13 3 -3 0.802356 0.343790 -1.403882 Rho 0.3190273E+03 3,-3 14 3 -3 -1.615875 0.336767 0.000000 Rho 0.3190131E+03 3,-3 15 3 -3 -2.925287 -1.791623 1.729835 Rho 0.3191852E+03 3,-3 16 3 -3 3.439630 0.213924 0.000000 Rho 0.3187571E+03 3,-3 17 3 -3 -2.925287 -1.791623 -1.729835 Rho 0.3191852E+03 3,-3 18 3 -3 1.466153 3.112391 0.000000 Rho 0.3188426E+03 3,-3 19 3 -3 3.111940 -1.947337 -1.869599 Rho 0.3190292E+03 3,-3 20 3 -3 -0.778806 3.112106 1.293403 Rho 0.3188610E+03 3,-3 21 3 -3 -0.112154 -1.782934 -3.421594 Rho 0.3191810E+03 3,-3 22 3 -3 -1.684257 0.363312 2.872319 Rho 0.3188183E+03 3,-3 23 3 -3 -1.684257 0.363312 -2.872319 Rho 0.3188183E+03 3,-3 24 3 -3 -0.112154 -1.782934 3.421594 Rho 0.3191810E+03 3,-3 25 3 -3 -0.778806 3.112106 -1.293403 Rho 0.3188610E+03 3,-3 26 3 -3 3.111940 -1.947337 1.869599 Rho 0.3190292E+03 3,-3 27 3 -3 2.741527 2.106190 2.112633 Rho 0.3190048E+03 3,-3 28 3 -3 4.826768 0.186763 -2.624460 Rho 0.3189813E+03 3,-3 29 3 -3 2.741527 2.106190 -2.112633 Rho 0.3190048E+03 3,-3 30 3 -3 -4.131899 -0.063244 0.000000 Rho 0.3188771E+03 3,-3 31 3 -3 0.377250 2.084997 3.429696 Rho 0.3189475E+03 3,-3 32 3 -3 2.005887 -0.057173 -3.671564 Rho 0.3188791E+03 3,-3 33 3 -3 -3.208118 2.068565 1.336181 Rho 0.3189450E+03 3,-3 34 3 -3 -4.548843 0.145356 2.841665 Rho 0.3191176E+03 3,-3 35 3 -3 -3.208118 2.068565 -1.336181 Rho 0.3189450E+03 3,-3 36 3 -3 2.005887 -0.057173 3.671564 Rho 0.3188791E+03 3,-3 37 3 -3 0.377250 2.084997 -3.429696 Rho 0.3189475E+03 3,-3 38 3 -3 -0.262046 0.171161 5.375571 Rho 0.3191124E+03 3,-3 39 3 -3 1.404586 4.565773 2.492866 Rho 0.3191218E+03 3,-3 40 3 -3 -0.262046 0.171161 -5.375571 Rho 0.3191124E+03 3,-3 41 3 -3 -2.901394 4.573452 0.000000 Rho 0.3191241E+03 3,-3 42 3 -3 3.154399 -0.124761 1.918397 Rho 0.3882647E+07 3,-3 43 3 -3 3.154399 -0.124761 -1.918397 Rho 0.3882647E+07 3,-3 44 3 -3 0.013971 -0.377181 0.000000 Rho 0.4276109E+05 3,-3 45 3 +3 -0.018966 1.738125 0.000000 Rho 0.3310219E-02 |GRAD(Rho)| 0.1886808E-17 GRAD(Rho)x 0.6462259E-18 GRAD(Rho)y -0.1756504E-17 GRAD(Rho)z -0.2390196E-18 Laplacian 0.1265340E-01 (-1/4)Del**2(Rho)) -0.3163350E-02 Diamond 0.6022594E-04 Metallicity 0.4004059E+00 Ellipticity -0.4863402E-01 Gb(Abramov) 0.2320004E-02 Vb(Abramov) -0.1476658E-02 Hb(Abramov) 0.8433460E-03 Ex_ueg -0.3643572E-03 Ec_ueg -0.7493552E-04 Delta_ex -0.4064232E-03 Delta_ec 0.8415720E-04 Delta_et -0.5339280E-03 Pxc 0.4862276E+01 Qxc -0.4829334E+01 3,+3 46 3 -1 -3.910782 0.065430 -2.325251 Rho 0.2144237E+00 |GRAD(Rho)| 0.9296415E-13 GRAD(Rho)x 0.7214498E-13 GRAD(Rho)y -0.9680136E-14 GRAD(Rho)z 0.5782500E-13 Laplacian 0.8007331E+00 (-1/4)Del**2(Rho)) -0.2001833E+00 Diamond 0.2478882E+01 Metallicity 0.6610688E+01 Ellipticity 0.1804833E-01 Gb(Abramov) 0.3540137E+00 Vb(Abramov) -0.5078441E+00 Hb(Abramov) -0.1538304E+00 Ex_ueg -0.9478699E-01 Ec_ueg -0.1268904E-01 Delta_ex -0.9399379E-01 Delta_ec 0.1834019E-01 Delta_et -0.2529053E+00 Pxc 0.7469988E+01 Qxc -0.5125018E+01 3,-1 47 3 -1 -2.345778 0.143522 -0.846368 Rho 0.5367014E-01 |GRAD(Rho)| 0.1378743E-15 GRAD(Rho)x 0.1115483E-15 GRAD(Rho)y 0.1987595E-16 GRAD(Rho)z 0.7855722E-16 Laplacian 0.2033378E+00 (-1/4)Del**2(Rho)) -0.5083446E-01 Diamond 0.1127345E+00 Metallicity 0.2587912E+01 Ellipticity 0.1989217E-01 Gb(Abramov) 0.5581549E-01 Vb(Abramov) -0.6079652E-01 Hb(Abramov) -0.4981034E-02 Ex_ueg -0.1495187E-01 Ec_ueg -0.2618728E-02 Delta_ex -0.1700931E-01 Delta_ec 0.6002026E-02 Delta_et -0.6444624E-01 Pxc 0.5709591E+01 Qxc -0.2833928E+01 3,-1 48 3 -1 -2.345778 0.143522 0.846368 Rho 0.5367014E-01 |GRAD(Rho)| 0.3634662E-16 GRAD(Rho)x -0.1122996E-16 GRAD(Rho)y 0.8321040E-17 GRAD(Rho)z -0.3355182E-16 Laplacian 0.2033378E+00 (-1/4)Del**2(Rho)) -0.5083446E-01 Diamond 0.1127345E+00 Metallicity 0.2587912E+01 Ellipticity 0.1989217E-01 Gb(Abramov) 0.5581549E-01 Vb(Abramov) -0.6079652E-01 Hb(Abramov) -0.4981034E-02 Ex_ueg -0.1495187E-01 Ec_ueg -0.2618728E-02 Delta_ex -0.1700931E-01 Delta_ec 0.6002026E-02 Delta_et -0.6444624E-01 Pxc 0.5709591E+01 Qxc -0.2833928E+01 3,-1 49 3 -1 -3.910782 0.065430 2.325251 Rho 0.2144237E+00 |GRAD(Rho)| 0.2425738E-15 GRAD(Rho)x 0.1691355E-16 GRAD(Rho)y -0.8578750E-17 GRAD(Rho)z -0.2418313E-15 Laplacian 0.8007331E+00 (-1/4)Del**2(Rho)) -0.2001833E+00 Diamond 0.2478882E+01 Metallicity 0.6610688E+01 Ellipticity 0.1804833E-01 Gb(Abramov) 0.3540137E+00 Vb(Abramov) -0.5078441E+00 Hb(Abramov) -0.1538304E+00 Ex_ueg -0.9478699E-01 Ec_ueg -0.1268904E-01 Delta_ex -0.9399379E-01 Delta_ec 0.1834019E-01 Delta_et -0.2529053E+00 Pxc 0.7469988E+01 Qxc -0.5125018E+01 3,-1 50 3 +3 -3.044242 1.124005 0.000000 Rho 0.1167113E-01 |GRAD(Rho)| 0.1022943E-16 GRAD(Rho)x 0.5577814E-17 GRAD(Rho)y -0.8314300E-17 GRAD(Rho)z 0.2097987E-17 Laplacian 0.5327546E-01 (-1/4)Del**2(Rho)) -0.1331887E-01 Diamond 0.1092293E-02 Metallicity 0.7767367E+00 Ellipticity -0.5665365E+00 Gb(Abramov) 0.1060345E-01 Vb(Abramov) -0.7888039E-02 Hb(Abramov) 0.2715413E-02 Ex_ueg -0.1955249E-02 Ec_ueg -0.4444083E-03 Delta_ex -0.2310933E-02 Delta_ec 0.1760919E-03 Delta_et -0.1713297E-02 Pxc 0.4399667E+01 Qxc -0.1312345E+02 3,+3 51 3 -1 -3.661254 -0.043502 -0.803010 Rho 0.1317815E+00 |GRAD(Rho)| 0.1451925E-15 GRAD(Rho)x 0.7722908E-16 GRAD(Rho)y 0.4213989E-18 GRAD(Rho)z 0.1229485E-15 Laplacian 0.5053307E+00 (-1/4)Del**2(Rho)) -0.1263327E+00 Diamond 0.8842038E+00 Metallicity 0.4653663E+01 Ellipticity 0.4149197E-01 Gb(Abramov) 0.1822067E+00 Vb(Abramov) -0.2380808E+00 Hb(Abramov) -0.5587406E-01 Ex_ueg -0.4952879E-01 Ec_ueg -0.7287679E-02 Delta_ex -0.5267294E-01 Delta_ec 0.1339510E-01 Delta_et -0.1751969E+00 Pxc 0.6796236E+01 Qxc -0.3932255E+01 3,-1 52 3 -1 -3.661254 -0.043502 0.803010 Rho 0.1317815E+00 |GRAD(Rho)| 0.9680966E-16 GRAD(Rho)x 0.6774231E-16 GRAD(Rho)y 0.1435509E-17 GRAD(Rho)z -0.6914499E-16 Laplacian 0.5053307E+00 (-1/4)Del**2(Rho)) -0.1263327E+00 Diamond 0.8842038E+00 Metallicity 0.4653663E+01 Ellipticity 0.4149197E-01 Gb(Abramov) 0.1822067E+00 Vb(Abramov) -0.2380808E+00 Hb(Abramov) -0.5587406E-01 Ex_ueg -0.4952879E-01 Ec_ueg -0.7287679E-02 Delta_ex -0.5267294E-01 Delta_ec 0.1339510E-01 Delta_et -0.1751969E+00 Pxc 0.6796236E+01 Qxc -0.3932255E+01 3,-1 53 3 +1 -3.379569 1.267638 0.000000 Rho 0.1220494E-01 |GRAD(Rho)| 0.2448832E-14 GRAD(Rho)x 0.7198273E-15 GRAD(Rho)y 0.1982441E-14 GRAD(Rho)z 0.1244408E-14 Laplacian 0.5710808E-01 (-1/4)Del**2(Rho)) -0.1427702E-01 Diamond 0.2011449E-02 Metallicity 0.7806837E+00 Ellipticity -0.1196398E+01 Gb(Abramov) 0.1137565E-01 Vb(Abramov) -0.8474286E-02 Hb(Abramov) 0.2901367E-02 Ex_ueg -0.2075388E-02 Ec_ueg -0.4690381E-03 Delta_ex -0.2726272E-02 Delta_ec 0.5744727E-03 Delta_et -0.4452458E-02 Pxc 0.4424775E+01 Qxc -0.4745694E+01 3,+1 54 3 -1 -3.175646 1.070257 -1.509411 Rho 0.8870487E-01 |GRAD(Rho)| 0.8754427E-13 GRAD(Rho)x 0.5536047E-13 GRAD(Rho)y 0.4026732E-13 GRAD(Rho)z 0.5456886E-13 Laplacian 0.3570548E+00 (-1/4)Del**2(Rho)) -0.8926370E-01 Diamond 0.3796916E+00 Metallicity 0.3405055E+01 Ellipticity 0.2313638E-01 Gb(Abramov) 0.1101671E+00 Vb(Abramov) -0.1310705E+00 Hb(Abramov) -0.2090339E-01 Ex_ueg -0.2921786E-01 Ec_ueg -0.4646074E-02 Delta_ex -0.3375477E-01 Delta_ec 0.1005564E-01 Delta_et -0.1217084E+00 Pxc 0.6288719E+01 Qxc -0.3356799E+01 3,-1 55 3 -1 -3.175646 1.070257 1.509411 Rho 0.8870487E-01 |GRAD(Rho)| 0.8813938E-13 GRAD(Rho)x 0.5545026E-13 GRAD(Rho)y 0.4101808E-13 GRAD(Rho)z -0.5487565E-13 Laplacian 0.3570548E+00 (-1/4)Del**2(Rho)) -0.8926370E-01 Diamond 0.3796916E+00 Metallicity 0.3405055E+01 Ellipticity 0.2313638E-01 Gb(Abramov) 0.1101671E+00 Vb(Abramov) -0.1310705E+00 Hb(Abramov) -0.2090339E-01 Ex_ueg -0.2921786E-01 Ec_ueg -0.4646074E-02 Delta_ex -0.3375477E-01 Delta_ec 0.1005564E-01 Delta_et -0.1217084E+00 Pxc 0.6288719E+01 Qxc -0.3356799E+01 3,-1 56 3 +1 -2.291543 1.359962 -0.517063 Rho 0.2170496E-01 |GRAD(Rho)| 0.1775546E-14 GRAD(Rho)x -0.1673873E-14 GRAD(Rho)y -0.5473791E-15 GRAD(Rho)z 0.2260233E-15 Laplacian 0.7958584E-01 (-1/4)Del**2(Rho)) -0.1989646E-01 Diamond 0.8689383E-02 Metallicity 0.1462320E+01 Ellipticity -0.4219416E+01 Gb(Abramov) 0.1811347E-01 Vb(Abramov) -0.1633048E-01 Hb(Abramov) 0.1782990E-02 Ex_ueg -0.4471607E-02 Ec_ueg -0.9242894E-03 Delta_ex -0.4782992E-02 Delta_ec 0.1378556E-02 Delta_et -0.1174185E-01 Pxc 0.4837887E+01 Qxc -0.3469567E+01 3,+1 57 3 +1 -2.291543 1.359962 0.517063 Rho 0.2170496E-01 |GRAD(Rho)| 0.1775643E-14 GRAD(Rho)x -0.1680056E-14 GRAD(Rho)y -0.5239490E-15 GRAD(Rho)z -0.2362188E-15 Laplacian 0.7958584E-01 (-1/4)Del**2(Rho)) -0.1989646E-01 Diamond 0.8689383E-02 Metallicity 0.1462320E+01 Ellipticity -0.4219416E+01 Gb(Abramov) 0.1811347E-01 Vb(Abramov) -0.1633048E-01 Hb(Abramov) 0.1782990E-02 Ex_ueg -0.4471607E-02 Ec_ueg -0.9242894E-03 Delta_ex -0.4782992E-02 Delta_ec 0.1378556E-02 Delta_et -0.1174185E-01 Pxc 0.4837887E+01 Qxc -0.3469567E+01 3,+1 58 3 +1 -2.840810 0.097247 -0.000000 Rho 0.2990585E-01 |GRAD(Rho)| 0.7419033E-15 GRAD(Rho)x -0.5810034E-15 GRAD(Rho)y -0.4611636E-15 GRAD(Rho)z 0.1355136E-16 Laplacian 0.1206873E+00 (-1/4)Del**2(Rho)) -0.3017182E-01 Diamond 0.2092359E-01 Metallicity 0.1645174E+01 Ellipticity -0.6107139E+01 Gb(Abramov) 0.2838753E-01 Vb(Abramov) -0.2660324E-01 Hb(Abramov) 0.1784289E-02 Ex_ueg -0.6855828E-02 Ec_ueg -0.1338752E-02 Delta_ex -0.7937772E-02 Delta_ec 0.2157904E-02 Delta_et -0.1987807E-01 Pxc 0.5121060E+01 Qxc -0.3678463E+01 3,+1 59 3 -1 -2.367136 0.172073 2.326396 Rho 0.1495446E+00 |GRAD(Rho)| 0.3025996E-13 GRAD(Rho)x -0.2485067E-13 GRAD(Rho)y -0.1024557E-13 GRAD(Rho)z 0.1389740E-13 Laplacian 0.6177959E+00 (-1/4)Del**2(Rho)) -0.1544490E+00 Diamond 0.1247934E+01 Metallicity 0.4699510E+01 Ellipticity 0.9199474E-02 Gb(Abramov) 0.2239384E+00 Vb(Abramov) -0.2934278E+00 Hb(Abramov) -0.6948942E-01 Ex_ueg -0.5862451E-01 Ec_ueg -0.8414366E-02 Delta_ex -0.6630124E-01 Delta_ec 0.1569629E-01 Delta_et -0.2088820E+00 Pxc 0.6967193E+01 Qxc -0.4224006E+01 3,-1 60 3 -1 -2.367136 0.172073 -2.326396 Rho 0.1495446E+00 |GRAD(Rho)| 0.4117496E-14 GRAD(Rho)x 0.2127096E-14 GRAD(Rho)y -0.2909660E-14 GRAD(Rho)z -0.1990758E-14 Laplacian 0.6177959E+00 (-1/4)Del**2(Rho)) -0.1544490E+00 Diamond 0.1247934E+01 Metallicity 0.4699510E+01 Ellipticity 0.9199474E-02 Gb(Abramov) 0.2239384E+00 Vb(Abramov) -0.2934278E+00 Hb(Abramov) -0.6948942E-01 Ex_ueg -0.5862451E-01 Ec_ueg -0.8414366E-02 Delta_ex -0.6630124E-01 Delta_ec 0.1569629E-01 Delta_et -0.2088820E+00 Pxc 0.6967193E+01 Qxc -0.4224006E+01 3,-1 61 3 +3 -0.883692 1.305307 -1.522722 Rho 0.3894121E-02 |GRAD(Rho)| 0.5506423E-17 GRAD(Rho)x -0.4378368E-17 GRAD(Rho)y 0.2992799E-17 GRAD(Rho)z -0.1481127E-17 Laplacian 0.1589786E-01 (-1/4)Del**2(Rho)) -0.3974466E-02 Diamond 0.1042360E-03 Metallicity 0.4177889E+00 Ellipticity -0.1933377E+00 Gb(Abramov) 0.2926392E-02 Vb(Abramov) -0.1878318E-02 Hb(Abramov) 0.1048074E-02 Ex_ueg -0.4524783E-03 Ec_ueg -0.9963723E-04 Delta_ex -0.5455767E-03 Delta_ec 0.1286602E-03 Delta_et -0.8014713E-03 Pxc 0.4541257E+01 Qxc -0.4240447E+01 3,+3 62 3 +3 -0.883692 1.305307 1.522722 Rho 0.3894121E-02 |GRAD(Rho)| 0.3642379E-17 GRAD(Rho)x 0.1462038E-17 GRAD(Rho)y -0.1978673E-17 GRAD(Rho)z 0.2685930E-17 Laplacian 0.1589786E-01 (-1/4)Del**2(Rho)) -0.3974466E-02 Diamond 0.1042360E-03 Metallicity 0.4177889E+00 Ellipticity -0.1933377E+00 Gb(Abramov) 0.2926392E-02 Vb(Abramov) -0.1878318E-02 Hb(Abramov) 0.1048074E-02 Ex_ueg -0.4524783E-03 Ec_ueg -0.9963723E-04 Delta_ex -0.5455767E-03 Delta_ec 0.1286602E-03 Delta_et -0.8014713E-03 Pxc 0.4541257E+01 Qxc -0.4240447E+01 3,+3 63 3 -1 -1.907695 1.602681 -0.000000 Rho 0.2598281E-01 |GRAD(Rho)| 0.5979534E-14 GRAD(Rho)x 0.1239235E-14 GRAD(Rho)y -0.5849712E-14 GRAD(Rho)z -0.2426428E-18 Laplacian 0.9317717E-01 (-1/4)Del**2(Rho)) -0.2329429E-01 Diamond 0.1737007E-01 Metallicity 0.1685701E+01 Ellipticity 0.7242482E-01 Gb(Abramov) 0.2207406E-01 Vb(Abramov) -0.2085383E-01 Hb(Abramov) 0.1220229E-02 Ex_ueg -0.5683727E-02 Ec_ueg -0.1138323E-02 Delta_ex -0.6321381E-02 Delta_ec 0.2413502E-02 Delta_et -0.2133578E-01 Pxc 0.4993069E+01 Qxc -0.2619174E+01 3,-1 64 3 -1 -2.728960 2.459529 -0.710700 Rho 0.1662642E+00 |GRAD(Rho)| 0.2220706E-12 GRAD(Rho)x 0.1089742E-12 GRAD(Rho)y 0.1288534E-12 GRAD(Rho)z 0.1443495E-12 Laplacian 0.6457374E+00 (-1/4)Del**2(Rho)) -0.1614344E+00 Diamond 0.1478883E+01 Metallicity 0.5364820E+01 Ellipticity 0.3238446E-01 Gb(Abramov) 0.2519673E+00 Vb(Abramov) -0.3425002E+00 Hb(Abramov) -0.9053294E-01 Ex_ueg -0.6752275E-01 Ec_ueg -0.9492661E-02 Delta_ex -0.7111890E-01 Delta_ec 0.1593407E-01 Delta_et -0.2148920E+00 Pxc 0.7113152E+01 Qxc -0.4463322E+01 3,-1 65 3 -1 -2.728960 2.459529 0.710700 Rho 0.1662642E+00 |GRAD(Rho)| 0.8803035E-12 GRAD(Rho)x -0.4633985E-12 GRAD(Rho)y -0.4165792E-12 GRAD(Rho)z 0.6218182E-12 Laplacian 0.6457374E+00 (-1/4)Del**2(Rho)) -0.1614344E+00 Diamond 0.1478883E+01 Metallicity 0.5364820E+01 Ellipticity 0.3238446E-01 Gb(Abramov) 0.2519673E+00 Vb(Abramov) -0.3425002E+00 Hb(Abramov) -0.9053294E-01 Ex_ueg -0.6752275E-01 Ec_ueg -0.9492661E-02 Delta_ex -0.7111890E-01 Delta_ec 0.1593407E-01 Delta_et -0.2148920E+00 Pxc 0.7113152E+01 Qxc -0.4463322E+01 3,-1 66 3 +1 -0.497125 1.465816 0.844476 Rho 0.5452434E-02 |GRAD(Rho)| 0.1071692E-16 GRAD(Rho)x -0.3753921E-17 GRAD(Rho)y 0.9848013E-17 GRAD(Rho)z 0.1943453E-17 Laplacian 0.2062761E-01 (-1/4)Del**2(Rho)) -0.5156902E-02 Diamond 0.3154023E-03 Metallicity 0.5642631E+00 Ellipticity -0.1367773E+01 Gb(Abramov) 0.3922909E-02 Vb(Abramov) -0.2688917E-02 Hb(Abramov) 0.1233992E-02 Ex_ueg -0.7087704E-03 Ec_ueg -0.1664345E-03 Delta_ex -0.8567950E-03 Delta_ec 0.3171274E-03 Delta_et -0.1900602E-02 Pxc 0.4258554E+01 Qxc -0.2701738E+01 3,+1 67 3 +1 0.951012 1.466313 0.000000 Rho 0.5502417E-02 |GRAD(Rho)| 0.3539129E-17 GRAD(Rho)x 0.2887050E-17 GRAD(Rho)y 0.2760484E-18 GRAD(Rho)z 0.2028342E-17 Laplacian 0.2082042E-01 (-1/4)Del**2(Rho)) -0.5205104E-02 Diamond 0.3253396E-03 Metallicity 0.5676050E+00 Ellipticity -0.1380883E+01 Gb(Abramov) 0.3962477E-02 Vb(Abramov) -0.2719849E-02 Hb(Abramov) 0.1242628E-02 Ex_ueg -0.7174468E-03 Ec_ueg -0.1685975E-03 Delta_ex -0.8691630E-03 Delta_ec 0.3245171E-03 Delta_et -0.1946055E-02 Pxc 0.4255382E+01 Qxc -0.2678328E+01 3,+1 68 3 -1 -1.434202 3.020291 -0.678840 Rho 0.1445326E+00 |GRAD(Rho)| 0.5455556E-13 GRAD(Rho)x -0.4347907E-13 GRAD(Rho)y 0.2880607E-15 GRAD(Rho)z 0.3295144E-13 Laplacian 0.6001302E+00 (-1/4)Del**2(Rho)) -0.1500326E+00 Diamond 0.1161575E+01 Metallicity 0.4570641E+01 Ellipticity 0.1553668E-01 Gb(Abramov) 0.2143125E+00 Vb(Abramov) -0.2785925E+00 Hb(Abramov) -0.6427997E-01 Ex_ueg -0.5601951E-01 Ec_ueg -0.8094442E-02 Delta_ex -0.6384807E-01 Delta_ec 0.1533822E-01 Delta_et -0.2030432E+00 Pxc 0.6920737E+01 Qxc -0.4162679E+01 3,-1 69 3 -1 -1.434202 3.020291 0.678840 Rho 0.1445326E+00 |GRAD(Rho)| 0.9203568E-15 GRAD(Rho)x -0.1967149E-15 GRAD(Rho)y 0.8988697E-15 GRAD(Rho)z -0.1982735E-16 Laplacian 0.6001302E+00 (-1/4)Del**2(Rho)) -0.1500326E+00 Diamond 0.1161575E+01 Metallicity 0.4570641E+01 Ellipticity 0.1553668E-01 Gb(Abramov) 0.2143125E+00 Vb(Abramov) -0.2785925E+00 Hb(Abramov) -0.6427997E-01 Ex_ueg -0.5601951E-01 Ec_ueg -0.8094442E-02 Delta_ex -0.6384807E-01 Delta_ec 0.1533822E-01 Delta_et -0.2030432E+00 Pxc 0.6920737E+01 Qxc -0.4162679E+01 3,-1 70 3 -1 -0.834888 0.170691 -3.221790 Rho 0.1220959E+00 |GRAD(Rho)| 0.3655655E-15 GRAD(Rho)x -0.1961051E-16 GRAD(Rho)y 0.5740512E-16 GRAD(Rho)z 0.3604972E-15 Laplacian 0.5071763E+00 (-1/4)Del**2(Rho)) -0.1267941E+00 Diamond 0.8089709E+00 Metallicity 0.4082778E+01 Ellipticity 0.2094446E-02 Gb(Abramov) 0.1708081E+00 Vb(Abramov) -0.2148220E+00 Hb(Abramov) -0.4401398E-01 Ex_ueg -0.4473557E-01 Ec_ueg -0.6681985E-02 Delta_ex -0.5189828E-01 Delta_ec 0.1367275E-01 Delta_et -0.1765169E+00 Pxc 0.6694952E+01 Qxc -0.3795745E+01 3,-1 71 3 +1 -0.879619 0.183823 -1.518148 Rho 0.8879558E-02 |GRAD(Rho)| 0.1179371E-16 GRAD(Rho)x -0.3899769E-17 GRAD(Rho)y 0.3819399E-17 GRAD(Rho)z -0.1045446E-16 Laplacian 0.3600577E-01 (-1/4)Del**2(Rho)) -0.9001442E-02 Diamond 0.9860715E-03 Metallicity 0.7287188E+00 Ellipticity -0.1393398E+01 Gb(Abramov) 0.7094214E-02 Vb(Abramov) -0.5186987E-02 Hb(Abramov) 0.1907227E-02 Ex_ueg -0.1358022E-02 Ec_ueg -0.3175056E-03 Delta_ex -0.1649454E-02 Delta_ec 0.4909050E-03 Delta_et -0.3395668E-02 Pxc 0.4277160E+01 Qxc -0.3360026E+01 3,+1 72 3 +1 -0.879619 0.183823 1.518148 Rho 0.8879558E-02 |GRAD(Rho)| 0.1027828E-16 GRAD(Rho)x -0.6054082E-17 GRAD(Rho)y 0.2182400E-17 GRAD(Rho)z 0.8014249E-17 Laplacian 0.3600577E-01 (-1/4)Del**2(Rho)) -0.9001442E-02 Diamond 0.9860715E-03 Metallicity 0.7287188E+00 Ellipticity -0.1393398E+01 Gb(Abramov) 0.7094214E-02 Vb(Abramov) -0.5186987E-02 Hb(Abramov) 0.1907227E-02 Ex_ueg -0.1358022E-02 Ec_ueg -0.3175056E-03 Delta_ex -0.1649454E-02 Delta_ec 0.4909050E-03 Delta_et -0.3395668E-02 Pxc 0.4277160E+01 Qxc -0.3360026E+01 3,+1 73 3 -1 -0.834888 0.170691 3.221790 Rho 0.1220959E+00 |GRAD(Rho)| 0.3172208E-15 GRAD(Rho)x 0.2826922E-15 GRAD(Rho)y 0.1274615E-16 GRAD(Rho)z -0.1433586E-15 Laplacian 0.5071763E+00 (-1/4)Del**2(Rho)) -0.1267941E+00 Diamond 0.8089709E+00 Metallicity 0.4082778E+01 Ellipticity 0.2094446E-02 Gb(Abramov) 0.1708081E+00 Vb(Abramov) -0.2148220E+00 Hb(Abramov) -0.4401398E-01 Ex_ueg -0.4473557E-01 Ec_ueg -0.6681985E-02 Delta_ex -0.5189828E-01 Delta_ec 0.1367275E-01 Delta_et -0.1765169E+00 Pxc 0.6694952E+01 Qxc -0.3795745E+01 3,-1 74 3 +1 1.964979 0.972745 -1.758170 Rho 0.1979990E-01 |GRAD(Rho)| 0.5379896E-16 GRAD(Rho)x 0.5286896E-16 GRAD(Rho)y 0.9798676E-17 GRAD(Rho)z -0.1785264E-17 Laplacian 0.7131005E-01 (-1/4)Del**2(Rho)) -0.1782751E-01 Diamond 0.6129811E-02 Metallicity 0.1400342E+01 Ellipticity -0.2459942E+01 Gb(Abramov) 0.1604578E-01 Vb(Abramov) -0.1426405E-01 Hb(Abramov) 0.1781734E-02 Ex_ueg -0.3956118E-02 Ec_ueg -0.8306415E-03 Delta_ex -0.4074763E-02 Delta_ec 0.1041246E-02 Delta_et -0.8736952E-02 Pxc 0.4762725E+01 Qxc -0.3913355E+01 3,+1 75 3 +1 1.964979 0.972745 1.758170 Rho 0.1979990E-01 |GRAD(Rho)| 0.9180853E-17 GRAD(Rho)x 0.4844014E-17 GRAD(Rho)y -0.4392950E-17 GRAD(Rho)z -0.6444034E-17 Laplacian 0.7131005E-01 (-1/4)Del**2(Rho)) -0.1782751E-01 Diamond 0.6129811E-02 Metallicity 0.1400342E+01 Ellipticity -0.2459942E+01 Gb(Abramov) 0.1604578E-01 Vb(Abramov) -0.1426405E-01 Hb(Abramov) 0.1781734E-02 Ex_ueg -0.3956118E-02 Ec_ueg -0.8306415E-03 Delta_ex -0.4074763E-02 Delta_ec 0.1041246E-02 Delta_et -0.8736952E-02 Pxc 0.4762725E+01 Qxc -0.3913355E+01 3,+1 76 3 -1 -0.769893 -0.036116 -0.000000 Rho 0.1555856E+00 |GRAD(Rho)| 0.1496995E-12 GRAD(Rho)x 0.6042736E-13 GRAD(Rho)y -0.1369616E-12 GRAD(Rho)z 0.1252757E-17 Laplacian 0.3530643E+00 (-1/4)Del**2(Rho)) -0.8826608E-01 Diamond 0.7679943E+00 Metallicity 0.8784322E+01 Ellipticity 0.5318602E-02 Gb(Abramov) 0.1880703E+00 Vb(Abramov) -0.2878746E+00 Hb(Abramov) -0.9980425E-01 Ex_ueg -0.6180318E-01 Ec_ueg -0.8802025E-02 Delta_ex -0.3845237E-01 Delta_ec 0.9222045E-02 Delta_et -0.1242152E+00 Pxc 0.7021473E+01 Qxc -0.4169614E+01 3,-1 77 3 -1 0.943553 1.595458 -1.644749 Rho 0.2774737E-01 |GRAD(Rho)| 0.5980338E-16 GRAD(Rho)x 0.5956733E-17 GRAD(Rho)y 0.5901289E-16 GRAD(Rho)z -0.7644591E-17 Laplacian 0.9973129E-01 (-1/4)Del**2(Rho)) -0.2493282E-01 Diamond 0.2083426E-01 Metallicity 0.1757187E+01 Ellipticity 0.6986774E-01 Gb(Abramov) 0.2392382E-01 Vb(Abramov) -0.2291482E-01 Hb(Abramov) 0.1009002E-02 Ex_ueg -0.6204128E-02 Ec_ueg -0.1228010E-02 Delta_ex -0.6924427E-02 Delta_ec 0.2667057E-02 Delta_et -0.2399534E-01 Pxc 0.5052179E+01 Qxc -0.2596280E+01 3,-1 78 3 -1 0.943553 1.595458 1.644749 Rho 0.2774737E-01 |GRAD(Rho)| 0.1833960E-16 GRAD(Rho)x 0.9563531E-19 GRAD(Rho)y 0.1247436E-16 GRAD(Rho)z 0.1344330E-16 Laplacian 0.9973129E-01 (-1/4)Del**2(Rho)) -0.2493282E-01 Diamond 0.2083426E-01 Metallicity 0.1757187E+01 Ellipticity 0.6986774E-01 Gb(Abramov) 0.2392382E-01 Vb(Abramov) -0.2291482E-01 Hb(Abramov) 0.1009002E-02 Ex_ueg -0.6204128E-02 Ec_ueg -0.1228010E-02 Delta_ex -0.6924427E-02 Delta_ec 0.2667057E-02 Delta_et -0.2399534E-01 Pxc 0.5052179E+01 Qxc -0.2596280E+01 3,-1 79 3 +1 -0.497125 1.465816 -0.844476 Rho 0.5452434E-02 |GRAD(Rho)| 0.4900461E-17 GRAD(Rho)x -0.4495892E-17 GRAD(Rho)y 0.1473030E-17 GRAD(Rho)z 0.1277365E-17 Laplacian 0.2062761E-01 (-1/4)Del**2(Rho)) -0.5156902E-02 Diamond 0.3154023E-03 Metallicity 0.5642631E+00 Ellipticity -0.1367773E+01 Gb(Abramov) 0.3922909E-02 Vb(Abramov) -0.2688917E-02 Hb(Abramov) 0.1233992E-02 Ex_ueg -0.7087704E-03 Ec_ueg -0.1664345E-03 Delta_ex -0.8567950E-03 Delta_ec 0.3171274E-03 Delta_et -0.1900602E-02 Pxc 0.4258554E+01 Qxc -0.2701738E+01 3,+1 80 3 +1 -1.119813 1.731457 -2.142320 Rho 0.5176232E-02 |GRAD(Rho)| 0.7685276E-15 GRAD(Rho)x 0.7008130E-15 GRAD(Rho)y -0.1032500E-15 GRAD(Rho)z -0.2980523E-15 Laplacian 0.2088678E-01 (-1/4)Del**2(Rho)) -0.5221696E-02 Diamond 0.5353023E-03 Metallicity 0.5110120E+00 Ellipticity -0.5079483E+01 Gb(Abramov) 0.3925855E-02 Vb(Abramov) -0.2630015E-02 Hb(Abramov) 0.1295840E-02 Ex_ueg -0.6613073E-03 Ec_ueg -0.1545046E-03 Delta_ex -0.1067619E-02 Delta_ec 0.6972866E-03 Delta_et -0.3810498E-02 Pxc 0.4280178E+01 Qxc -0.1531105E+01 3,+1 81 3 +1 -1.119813 1.731457 2.142320 Rho 0.5176232E-02 |GRAD(Rho)| 0.7695092E-15 GRAD(Rho)x 0.7028823E-15 GRAD(Rho)y -0.1016798E-15 GRAD(Rho)z 0.2962468E-15 Laplacian 0.2088678E-01 (-1/4)Del**2(Rho)) -0.5221696E-02 Diamond 0.5353023E-03 Metallicity 0.5110120E+00 Ellipticity -0.5079483E+01 Gb(Abramov) 0.3925855E-02 Vb(Abramov) -0.2630015E-02 Hb(Abramov) 0.1295840E-02 Ex_ueg -0.6613073E-03 Ec_ueg -0.1545046E-03 Delta_ex -0.1067619E-02 Delta_ec 0.6972866E-03 Delta_et -0.3810498E-02 Pxc 0.4280178E+01 Qxc -0.1531105E+01 3,+1 82 3 +3 1.546392 1.112811 2.655826 Rho 0.1093124E-01 |GRAD(Rho)| 0.1611984E-16 GRAD(Rho)x -0.1061322E-16 GRAD(Rho)y -0.3948311E-17 GRAD(Rho)z 0.1147256E-16 Laplacian 0.4814670E-01 (-1/4)Del**2(Rho)) -0.1203668E-01 Diamond 0.9447943E-03 Metallicity 0.7706000E+00 Ellipticity -0.4968597E+00 Gb(Abramov) 0.9570361E-02 Vb(Abramov) -0.7104046E-02 Hb(Abramov) 0.2466315E-02 Ex_ueg -0.1791751E-02 Ec_ueg -0.4104589E-03 Delta_ex -0.2062911E-02 Delta_ec 0.1850208E-03 Delta_et -0.1709896E-02 Pxc 0.4365239E+01 Qxc -0.1114962E+02 3,+3 83 3 +3 1.546392 1.112811 -2.655826 Rho 0.1093124E-01 |GRAD(Rho)| 0.8438735E-17 GRAD(Rho)x 0.7758044E-17 GRAD(Rho)y 0.5408674E-19 GRAD(Rho)z 0.3319949E-17 Laplacian 0.4814670E-01 (-1/4)Del**2(Rho)) -0.1203668E-01 Diamond 0.9447943E-03 Metallicity 0.7706000E+00 Ellipticity -0.4968597E+00 Gb(Abramov) 0.9570361E-02 Vb(Abramov) -0.7104046E-02 Hb(Abramov) 0.2466315E-02 Ex_ueg -0.1791751E-02 Ec_ueg -0.4104589E-03 Delta_ex -0.2062911E-02 Delta_ec 0.1850208E-03 Delta_et -0.1709896E-02 Pxc 0.4365239E+01 Qxc -0.1114962E+02 3,+3 84 3 -1 0.444590 0.144698 2.474245 Rho 0.5069720E-01 |GRAD(Rho)| 0.9518202E-16 GRAD(Rho)x -0.1912770E-16 GRAD(Rho)y -0.1308698E-16 GRAD(Rho)z 0.9231727E-16 Laplacian 0.1907576E+00 (-1/4)Del**2(Rho)) -0.4768939E-01 Diamond 0.9763259E-01 Metallicity 0.2508638E+01 Ellipticity 0.2270301E-01 Gb(Abramov) 0.5173217E-01 Vb(Abramov) -0.5577494E-01 Hb(Abramov) -0.4042774E-02 Ex_ueg -0.1385789E-01 Ec_ueg -0.2453449E-02 Delta_ex -0.1571829E-01 Delta_ec 0.5614839E-02 Delta_et -0.5940131E-01 Pxc 0.5648330E+01 Qxc -0.2799420E+01 3,-1 85 3 -1 0.444590 0.144698 -2.474245 Rho 0.5069720E-01 |GRAD(Rho)| 0.8465418E-16 GRAD(Rho)x -0.2337790E-16 GRAD(Rho)y -0.1651450E-16 GRAD(Rho)z -0.7966853E-16 Laplacian 0.1907576E+00 (-1/4)Del**2(Rho)) -0.4768939E-01 Diamond 0.9763259E-01 Metallicity 0.2508638E+01 Ellipticity 0.2270301E-01 Gb(Abramov) 0.5173217E-01 Vb(Abramov) -0.5577494E-01 Hb(Abramov) -0.4042774E-02 Ex_ueg -0.1385789E-01 Ec_ueg -0.2453449E-02 Delta_ex -0.1571829E-01 Delta_ec 0.5614839E-02 Delta_et -0.5940131E-01 Pxc 0.5648330E+01 Qxc -0.2799420E+01 3,-1 86 3 -1 -0.008473 -0.976404 3.520160 Rho 0.2196629E+00 |GRAD(Rho)| 0.3671154E-15 GRAD(Rho)x -0.5297683E-16 GRAD(Rho)y -0.3423910E-15 GRAD(Rho)z -0.1213900E-15 Laplacian 0.8570620E+00 (-1/4)Del**2(Rho)) -0.2142655E+00 Diamond 0.2698269E+01 Metallicity 0.6429772E+01 Ellipticity 0.3843141E-02 Gb(Abramov) 0.3724567E+00 Vb(Abramov) -0.5306479E+00 Hb(Abramov) -0.1581912E+00 Ex_ueg -0.9788754E-01 Ec_ueg -0.1304461E-01 Delta_ex -0.1010359E+00 Delta_ec 0.1914220E-01 Delta_et -0.2629632E+00 Pxc 0.7504060E+01 Qxc -0.5278175E+01 3,-1 87 3 -1 -0.088569 0.077605 -4.574510 Rho 0.2141633E+00 |GRAD(Rho)| 0.1426862E-14 GRAD(Rho)x -0.2161086E-15 GRAD(Rho)y 0.1072344E-15 GRAD(Rho)z -0.1406319E-14 Laplacian 0.7976137E+00 (-1/4)Del**2(Rho)) -0.1994034E+00 Diamond 0.2467252E+01 Metallicity 0.6623114E+01 Ellipticity 0.1611205E-01 Gb(Abramov) 0.3530476E+00 Vb(Abramov) -0.5066917E+00 Hb(Abramov) -0.1536441E+00 Ex_ueg -0.9463354E-01 Ec_ueg -0.1267141E-01 Delta_ex -0.9360844E-01 Delta_ec 0.1829305E-01 Delta_et -0.2523042E+00 Pxc 0.7468272E+01 Qxc -0.5117160E+01 3,-1 88 3 -1 -0.008473 -0.976404 -3.520160 Rho 0.2196629E+00 |GRAD(Rho)| 0.1932469E-15 GRAD(Rho)x 0.8822695E-16 GRAD(Rho)y 0.1637145E-15 GRAD(Rho)z -0.5251604E-16 Laplacian 0.8570620E+00 (-1/4)Del**2(Rho)) -0.2142655E+00 Diamond 0.2698269E+01 Metallicity 0.6429772E+01 Ellipticity 0.3843141E-02 Gb(Abramov) 0.3724567E+00 Vb(Abramov) -0.5306479E+00 Hb(Abramov) -0.1581912E+00 Ex_ueg -0.9788754E-01 Ec_ueg -0.1304461E-01 Delta_ex -0.1010359E+00 Delta_ec 0.1914220E-01 Delta_et -0.2629632E+00 Pxc 0.7504060E+01 Qxc -0.5278175E+01 3,-1 89 3 -1 -0.088569 0.077605 4.574510 Rho 0.2141633E+00 |GRAD(Rho)| 0.3312381E-14 GRAD(Rho)x 0.5568733E-15 GRAD(Rho)y 0.3257059E-14 GRAD(Rho)z -0.2309351E-15 Laplacian 0.7976137E+00 (-1/4)Del**2(Rho)) -0.1994034E+00 Diamond 0.2467252E+01 Metallicity 0.6623114E+01 Ellipticity 0.1611205E-01 Gb(Abramov) 0.3530476E+00 Vb(Abramov) -0.5066917E+00 Hb(Abramov) -0.1536441E+00 Ex_ueg -0.9463354E-01 Ec_ueg -0.1267141E-01 Delta_ex -0.9360844E-01 Delta_ec 0.1829305E-01 Delta_et -0.2523042E+00 Pxc 0.7468272E+01 Qxc -0.5117160E+01 3,-1 90 3 +1 -0.024671 3.101044 0.000000 Rho 0.1295240E-01 |GRAD(Rho)| 0.4944470E-17 GRAD(Rho)x -0.2691550E-17 GRAD(Rho)y -0.1284452E-17 GRAD(Rho)z -0.3943796E-17 Laplacian 0.6503731E-01 (-1/4)Del**2(Rho)) -0.1625933E-01 Diamond 0.2815671E-02 Metallicity 0.7568931E+00 Ellipticity -0.1248255E+01 Gb(Abramov) 0.1289065E-01 Vb(Abramov) -0.9521967E-02 Hb(Abramov) 0.3368680E-02 Ex_ueg -0.2246564E-02 Ec_ueg -0.5037119E-03 Delta_ex -0.3241679E-02 Delta_ec 0.8076831E-03 Delta_et -0.6196896E-02 Pxc 0.4460019E+01 Qxc -0.4013553E+01 3,+1 91 3 -1 0.253367 1.076790 3.512896 Rho 0.8628036E-01 |GRAD(Rho)| 0.2442879E-15 GRAD(Rho)x 0.1205667E-16 GRAD(Rho)y -0.2439319E-15 GRAD(Rho)z -0.5332072E-17 Laplacian 0.3468445E+00 (-1/4)Del**2(Rho)) -0.8671114E-01 Diamond 0.3568673E+00 Metallicity 0.3347071E+01 Ellipticity 0.1955878E-01 Gb(Abramov) 0.1061788E+00 Vb(Abramov) -0.1256465E+00 Hb(Abramov) -0.1946767E-01 Ex_ueg -0.2815795E-01 Ec_ueg -0.4501754E-02 Delta_ex -0.3258551E-01 Delta_ec 0.9833095E-02 Delta_et -0.1183247E+00 Pxc 0.6254884E+01 Qxc -0.3313861E+01 3,-1 92 3 -1 0.253367 1.076790 -3.512896 Rho 0.8628036E-01 |GRAD(Rho)| 0.1361972E-15 GRAD(Rho)x -0.8427978E-17 GRAD(Rho)y -0.1257844E-15 GRAD(Rho)z -0.5154534E-16 Laplacian 0.3468445E+00 (-1/4)Del**2(Rho)) -0.8671114E-01 Diamond 0.3568673E+00 Metallicity 0.3347071E+01 Ellipticity 0.1955878E-01 Gb(Abramov) 0.1061788E+00 Vb(Abramov) -0.1256465E+00 Hb(Abramov) -0.1946767E-01 Ex_ueg -0.2815795E-01 Ec_ueg -0.4501754E-02 Delta_ex -0.3258551E-01 Delta_ec 0.9833095E-02 Delta_et -0.1183247E+00 Pxc 0.6254884E+01 Qxc -0.3313861E+01 3,-1 93 3 +1 0.633758 1.292817 -2.309059 Rho 0.2196481E-01 |GRAD(Rho)| 0.1790032E-16 GRAD(Rho)x 0.2859801E-17 GRAD(Rho)y 0.1765944E-16 GRAD(Rho)z 0.6222752E-18 Laplacian 0.8296802E-01 (-1/4)Del**2(Rho)) -0.2074200E-01 Diamond 0.9711936E-02 Metallicity 0.1430808E+01 Ellipticity -0.5418799E+01 Gb(Abramov) 0.1877431E-01 Vb(Abramov) -0.1680661E-01 Hb(Abramov) 0.1967696E-02 Ex_ueg -0.4543127E-02 Ec_ueg -0.9371457E-03 Delta_ex -0.5066968E-02 Delta_ec 0.1553254E-02 Delta_et -0.1323336E-01 Pxc 0.4847835E+01 Qxc -0.3262164E+01 3,+1 94 3 +3 1.905922 1.305346 -0.000000 Rho 0.3275839E-02 |GRAD(Rho)| 0.2544867E-17 GRAD(Rho)x -0.9703251E-18 GRAD(Rho)y 0.2313523E-17 GRAD(Rho)z -0.4271148E-18 Laplacian 0.1305358E-01 (-1/4)Del**2(Rho)) -0.3263394E-02 Diamond 0.8063610E-04 Metallicity 0.3814356E+00 Ellipticity -0.8981700E-01 Gb(Abramov) 0.2383058E-02 Vb(Abramov) -0.1502723E-02 Hb(Abramov) 0.8803355E-03 Ex_ueg -0.3593203E-03 Ec_ueg -0.7348682E-04 Delta_ex -0.4497668E-03 Delta_ec 0.1432771E-03 Delta_et -0.7960038E-03 Pxc 0.4889589E+01 Qxc -0.3139138E+01 3,+3 95 3 +1 0.633758 1.292817 2.309059 Rho 0.2196481E-01 |GRAD(Rho)| 0.1913511E-16 GRAD(Rho)x -0.1485954E-16 GRAD(Rho)y -0.2154327E-17 GRAD(Rho)z 0.1186194E-16 Laplacian 0.8296802E-01 (-1/4)Del**2(Rho)) -0.2074200E-01 Diamond 0.9711936E-02 Metallicity 0.1430808E+01 Ellipticity -0.5418799E+01 Gb(Abramov) 0.1877431E-01 Vb(Abramov) -0.1680661E-01 Hb(Abramov) 0.1967696E-02 Ex_ueg -0.4543127E-02 Ec_ueg -0.9371457E-03 Delta_ex -0.5066968E-02 Delta_ec 0.1553254E-02 Delta_et -0.1323336E-01 Pxc 0.4847835E+01 Qxc -0.3262164E+01 3,+1 96 3 -1 0.391202 -0.030556 0.676205 Rho 0.1611454E+00 |GRAD(Rho)| 0.1192384E-13 GRAD(Rho)x -0.5410603E-14 GRAD(Rho)y -0.4829470E-14 GRAD(Rho)z -0.9464651E-14 Laplacian 0.3720036E+00 (-1/4)Del**2(Rho)) -0.9300091E-01 Diamond 0.8430546E+00 Metallicity 0.8839526E+01 Ellipticity 0.3815572E-02 Gb(Abramov) 0.1990146E+00 Vb(Abramov) -0.3050283E+00 Hb(Abramov) -0.1060137E+00 Ex_ueg -0.6476526E-01 Ec_ueg -0.9160753E-02 Delta_ex -0.4085710E-01 Delta_ec 0.9616534E-02 Delta_et -0.1301249E+00 Pxc 0.7069862E+01 Qxc -0.4248630E+01 3,-1 97 3 -1 0.020801 -1.180342 -0.000000 Rho 0.2057520E+00 |GRAD(Rho)| 0.3538911E-15 GRAD(Rho)x -0.2276825E-17 GRAD(Rho)y -0.3538836E-15 GRAD(Rho)z 0.3989515E-18 Laplacian 0.5978819E+00 (-1/4)Del**2(Rho)) -0.1494705E+00 Diamond 0.1715371E+01 Metallicity 0.8264902E+01 Ellipticity 0.1553406E-02 Gb(Abramov) 0.3055401E+00 Vb(Abramov) -0.4616098E+00 Hb(Abramov) -0.1560696E+00 Ex_ueg -0.8971058E-01 Ec_ueg -0.1210386E-01 Delta_ex -0.6914156E-01 Delta_ec 0.1331711E-01 Delta_et -0.1811861E+00 Pxc 0.7411733E+01 Qxc -0.5191935E+01 3,-1 98 3 +1 1.808871 0.101341 0.000000 Rho 0.7979763E-02 |GRAD(Rho)| 0.4595674E-13 GRAD(Rho)x -0.3985260E-13 GRAD(Rho)y 0.2321224E-14 GRAD(Rho)z 0.2276850E-13 Laplacian 0.3007810E-01 (-1/4)Del**2(Rho)) -0.7519525E-02 Diamond 0.7207657E-03 Metallicity 0.7300390E+00 Ellipticity -0.1441956E+01 Gb(Abramov) 0.5927941E-02 Vb(Abramov) -0.4336357E-02 Hb(Abramov) 0.1591584E-02 Ex_ueg -0.1177710E-02 Ec_ueg -0.2773150E-03 Delta_ex -0.1345325E-02 Delta_ec 0.4177930E-03 Delta_et -0.2805558E-02 Pxc 0.4246831E+01 Qxc -0.3220075E+01 3,+1 99 3 +1 1.682842 1.263127 -2.934775 Rho 0.1135589E-01 |GRAD(Rho)| 0.5450626E-14 GRAD(Rho)x 0.1849881E-14 GRAD(Rho)y 0.1050048E-14 GRAD(Rho)z 0.5018433E-14 Laplacian 0.5105016E-01 (-1/4)Del**2(Rho)) -0.1276254E-01 Diamond 0.1670988E-02 Metallicity 0.7744344E+00 Ellipticity -0.1224086E+01 Gb(Abramov) 0.1015565E-01 Vb(Abramov) -0.7548762E-02 Hb(Abramov) 0.2606888E-02 Ex_ueg -0.1885153E-02 Ec_ueg -0.4299168E-03 Delta_ex -0.2402995E-02 Delta_ec 0.5373490E-03 Delta_et -0.4074092E-02 Pxc 0.4384925E+01 Qxc -0.4471946E+01 3,+1 100 3 +1 1.682842 1.263127 2.934775 Rho 0.1135589E-01 |GRAD(Rho)| 0.5454089E-14 GRAD(Rho)x 0.1848126E-14 GRAD(Rho)y 0.1069213E-14 GRAD(Rho)z -0.5018794E-14 Laplacian 0.5105016E-01 (-1/4)Del**2(Rho)) -0.1276254E-01 Diamond 0.1670988E-02 Metallicity 0.7744344E+00 Ellipticity -0.1224086E+01 Gb(Abramov) 0.1015565E-01 Vb(Abramov) -0.7548762E-02 Hb(Abramov) 0.2606888E-02 Ex_ueg -0.1885153E-02 Ec_ueg -0.4299168E-03 Delta_ex -0.2402995E-02 Delta_ec 0.5373490E-03 Delta_et -0.4074092E-02 Pxc 0.4384925E+01 Qxc -0.4471946E+01 3,+1 101 3 +1 2.423994 1.655275 -0.000000 Rho 0.3770863E-02 |GRAD(Rho)| 0.3085476E-17 GRAD(Rho)x 0.2573900E-17 GRAD(Rho)y -0.1640435E-17 GRAD(Rho)z -0.4518558E-18 Laplacian 0.1467886E-01 (-1/4)Del**2(Rho)) -0.3669716E-02 Diamond 0.2444559E-03 Metallicity 0.4288663E+00 Ellipticity -0.3071583E+01 Gb(Abramov) 0.2708780E-02 Vb(Abramov) -0.1747844E-02 Hb(Abramov) 0.9609357E-03 Ex_ueg -0.4334836E-03 Ec_ueg -0.9440765E-04 Delta_ex -0.7056453E-03 Delta_ec 0.4866494E-03 Delta_et -0.2417519E-02 Pxc 0.4591616E+01 Qxc -0.1450007E+01 3,+1 102 3 -1 0.106339 3.008616 -1.568749 Rho 0.1255486E+00 |GRAD(Rho)| 0.8923623E-16 GRAD(Rho)x -0.4927699E-16 GRAD(Rho)y -0.6501147E-16 GRAD(Rho)z -0.3617169E-16 Laplacian 0.5259728E+00 (-1/4)Del**2(Rho)) -0.1314932E+00 Diamond 0.8613769E+00 Metallicity 0.4124166E+01 Ellipticity 0.1217822E-01 Gb(Abramov) 0.1780454E+00 Vb(Abramov) -0.2245976E+00 Hb(Abramov) -0.4655222E-01 Ex_ueg -0.4643022E-01 Ec_ueg -0.6897175E-02 Delta_ex -0.5410347E-01 Delta_ec 0.1394785E-01 Delta_et -0.1806901E+00 Pxc 0.6731773E+01 Qxc -0.3878982E+01 3,-1 103 3 -1 0.106339 3.008616 1.568749 Rho 0.1255486E+00 |GRAD(Rho)| 0.3092743E-15 GRAD(Rho)x 0.2872865E-15 GRAD(Rho)y -0.9635169E-16 GRAD(Rho)z 0.6191472E-16 Laplacian 0.5259728E+00 (-1/4)Del**2(Rho)) -0.1314932E+00 Diamond 0.8613769E+00 Metallicity 0.4124166E+01 Ellipticity 0.1217822E-01 Gb(Abramov) 0.1780454E+00 Vb(Abramov) -0.2245976E+00 Hb(Abramov) -0.4655222E-01 Ex_ueg -0.4643022E-01 Ec_ueg -0.6897175E-02 Delta_ex -0.5410347E-01 Delta_ec 0.1394785E-01 Delta_et -0.1806901E+00 Pxc 0.6731773E+01 Qxc -0.3878982E+01 3,-1 104 3 -1 1.973494 2.468570 -2.011291 Rho 0.1861251E+00 |GRAD(Rho)| 0.6001944E-16 GRAD(Rho)x -0.2385245E-17 GRAD(Rho)y 0.5982085E-16 GRAD(Rho)z 0.4255494E-17 Laplacian 0.7182223E+00 (-1/4)Del**2(Rho)) -0.1795556E+00 Diamond 0.1876985E+01 Metallicity 0.5821422E+01 Ellipticity 0.3189267E-01 Gb(Abramov) 0.2939152E+00 Vb(Abramov) -0.4082748E+00 Hb(Abramov) -0.1143596E+00 Ex_ueg -0.7848589E-01 Ec_ueg -0.1079491E-01 Delta_ex -0.8132530E-01 Delta_ec 0.1711890E-01 Delta_et -0.2334530E+00 Pxc 0.7270639E+01 Qxc -0.4750614E+01 3,-1 105 3 -1 1.973494 2.468570 2.011291 Rho 0.1861251E+00 |GRAD(Rho)| 0.2025112E-15 GRAD(Rho)x 0.8131516E-18 GRAD(Rho)y 0.2016887E-15 GRAD(Rho)z 0.1821460E-16 Laplacian 0.7182223E+00 (-1/4)Del**2(Rho)) -0.1795556E+00 Diamond 0.1876985E+01 Metallicity 0.5821422E+01 Ellipticity 0.3189267E-01 Gb(Abramov) 0.2939152E+00 Vb(Abramov) -0.4082748E+00 Hb(Abramov) -0.1143596E+00 Ex_ueg -0.7848589E-01 Ec_ueg -0.1079491E-01 Delta_ex -0.8132530E-01 Delta_ec 0.1711890E-01 Delta_et -0.2334530E+00 Pxc 0.7270639E+01 Qxc -0.4750614E+01 3,-1 106 3 -1 2.928623 1.041116 -2.014404 Rho 0.6110260E-01 |GRAD(Rho)| 0.9983514E-16 GRAD(Rho)x -0.2440725E-17 GRAD(Rho)y -0.9941287E-16 GRAD(Rho)z 0.8841965E-17 Laplacian 0.2574617E+00 (-1/4)Del**2(Rho)) -0.6436541E-01 Diamond 0.1811695E+00 Metallicity 0.2537076E+01 Ellipticity 0.9107529E-02 Gb(Abramov) 0.7012693E-01 Vb(Abramov) -0.7588845E-01 Hb(Abramov) -0.5761519E-02 Ex_ueg -0.1777453E-01 Ec_ueg -0.3037199E-02 Delta_ex -0.2261971E-01 Delta_ec 0.8233947E-02 Delta_et -0.9168631E-01 Pxc 0.5852276E+01 Qxc -0.2747129E+01 3,-1 107 3 -1 2.928623 1.041116 2.014404 Rho 0.6110260E-01 |GRAD(Rho)| 0.1814661E-12 GRAD(Rho)x -0.1107809E-12 GRAD(Rho)y 0.1437269E-12 GRAD(Rho)z 0.3413195E-15 Laplacian 0.2574617E+00 (-1/4)Del**2(Rho)) -0.6436541E-01 Diamond 0.1811695E+00 Metallicity 0.2537076E+01 Ellipticity 0.9107529E-02 Gb(Abramov) 0.7012693E-01 Vb(Abramov) -0.7588845E-01 Hb(Abramov) -0.5761519E-02 Ex_ueg -0.1777453E-01 Ec_ueg -0.3037199E-02 Delta_ex -0.2261971E-01 Delta_ec 0.8233947E-02 Delta_et -0.9168631E-01 Pxc 0.5852276E+01 Qxc -0.2747129E+01 3,-1 108 3 -1 3.131020 -1.102416 -1.894015 Rho 0.1940209E+00 |GRAD(Rho)| 0.1480510E-13 GRAD(Rho)x -0.2425633E-14 GRAD(Rho)y -0.1130259E-13 GRAD(Rho)z 0.9249800E-14 Laplacian 0.7549758E+00 (-1/4)Del**2(Rho)) -0.1887439E+00 Diamond 0.2075168E+01 Metallicity 0.5935095E+01 Ellipticity 0.3899030E-02 Gb(Abramov) 0.3125315E+00 Vb(Abramov) -0.4363191E+00 Hb(Abramov) -0.1237876E+00 Ex_ueg -0.8295637E-01 Ec_ueg -0.1131889E-01 Delta_ex -0.8640109E-01 Delta_ec 0.1780941E-01 Delta_et -0.2438448E+00 Pxc 0.7329018E+01 Qxc -0.4851429E+01 3,-1 109 3 -1 3.131020 -1.102416 1.894015 Rho 0.1940209E+00 |GRAD(Rho)| 0.1393880E-13 GRAD(Rho)x -0.2382854E-14 GRAD(Rho)y -0.1005652E-13 GRAD(Rho)z -0.9352999E-14 Laplacian 0.7549758E+00 (-1/4)Del**2(Rho)) -0.1887439E+00 Diamond 0.2075168E+01 Metallicity 0.5935095E+01 Ellipticity 0.3899030E-02 Gb(Abramov) 0.3125315E+00 Vb(Abramov) -0.4363191E+00 Hb(Abramov) -0.1237876E+00 Ex_ueg -0.8295637E-01 Ec_ueg -0.1131889E-01 Delta_ex -0.8640109E-01 Delta_ec 0.1780941E-01 Delta_et -0.2438448E+00 Pxc 0.7329018E+01 Qxc -0.4851429E+01 3,-1 110 3 -1 4.049596 0.043236 -2.297118 Rho 0.1858329E+00 |GRAD(Rho)| 0.8669783E-14 GRAD(Rho)x -0.7812544E-14 GRAD(Rho)y -0.1221679E-14 GRAD(Rho)z 0.3554828E-14 Laplacian 0.7015929E+00 (-1/4)Del**2(Rho)) -0.1753982E+00 Diamond 0.1845733E+01 Metallicity 0.5943822E+01 Ellipticity 0.1922152E-01 Gb(Abramov) 0.2906881E+00 Vb(Abramov) -0.4059780E+00 Hb(Abramov) -0.1152899E+00 Ex_ueg -0.7832167E-01 Ec_ueg -0.1077559E-01 Delta_ex -0.7952802E-01 Delta_ec 0.1693891E-01 Delta_et -0.2316208E+00 Pxc 0.7268435E+01 Qxc -0.4694990E+01 3,-1 111 3 -1 4.049596 0.043236 2.297118 Rho 0.1858329E+00 |GRAD(Rho)| 0.8061943E-14 GRAD(Rho)x -0.7123425E-14 GRAD(Rho)y -0.1205701E-14 GRAD(Rho)z -0.3577433E-14 Laplacian 0.7015929E+00 (-1/4)Del**2(Rho)) -0.1753982E+00 Diamond 0.1845733E+01 Metallicity 0.5943822E+01 Ellipticity 0.1922152E-01 Gb(Abramov) 0.2906881E+00 Vb(Abramov) -0.4059780E+00 Hb(Abramov) -0.1152899E+00 Ex_ueg -0.7832167E-01 Ec_ueg -0.1077559E-01 Delta_ex -0.7952802E-01 Delta_ec 0.1693891E-01 Delta_et -0.2316208E+00 Pxc 0.7268435E+01 Qxc -0.4694990E+01 3,-1 112 3 -1 1.943778 0.090058 -1.627331 Rho 0.4040126E-01 |GRAD(Rho)| 0.7642036E-16 GRAD(Rho)x -0.7386043E-16 GRAD(Rho)y -0.3934362E-17 GRAD(Rho)z 0.1921537E-16 Laplacian 0.1631717E+00 (-1/4)Del**2(Rho)) -0.4079293E-01 Diamond 0.6674903E-01 Metallicity 0.2008906E+01 Ellipticity 0.1445314E-01 Gb(Abramov) 0.4085349E-01 Vb(Abramov) -0.4091404E-01 Hb(Abramov) -0.6055319E-04 Ex_ueg -0.1023870E-01 Ec_ueg -0.1891601E-02 Delta_ex -0.1301188E-01 Delta_ec 0.5364415E-02 Delta_et -0.5351678E-01 Pxc 0.5412719E+01 Qxc -0.2425592E+01 3,-1 113 3 -1 1.943778 0.090058 1.627331 Rho 0.4040126E-01 |GRAD(Rho)| 0.5399878E-16 GRAD(Rho)x -0.5331310E-16 GRAD(Rho)y -0.5582265E-17 GRAD(Rho)z -0.6513048E-17 Laplacian 0.1631717E+00 (-1/4)Del**2(Rho)) -0.4079293E-01 Diamond 0.6674903E-01 Metallicity 0.2008906E+01 Ellipticity 0.1445314E-01 Gb(Abramov) 0.4085349E-01 Vb(Abramov) -0.4091404E-01 Hb(Abramov) -0.6055319E-04 Ex_ueg -0.1023870E-01 Ec_ueg -0.1891601E-02 Delta_ex -0.1301188E-01 Delta_ec 0.5364415E-02 Delta_et -0.5351678E-01 Pxc 0.5412719E+01 Qxc -0.2425592E+01 3,-1 114 3 -1 -3.035510 -0.979530 -1.724676 Rho 0.2192677E+00 |GRAD(Rho)| 0.1358260E-10 GRAD(Rho)x 0.1866796E-11 GRAD(Rho)y -0.1345368E-10 GRAD(Rho)z 0.2492884E-13 Laplacian 0.8597114E+00 (-1/4)Del**2(Rho)) -0.2149279E+00 Diamond 0.2698166E+01 Metallicity 0.6390745E+01 Ellipticity 0.5203981E-02 Gb(Abramov) 0.3722101E+00 Vb(Abramov) -0.5294923E+00 Hb(Abramov) -0.1572822E+00 Ex_ueg -0.9765277E-01 Ec_ueg -0.1301773E-01 Delta_ex -0.1012854E+00 Delta_ec 0.1918356E-01 Delta_et -0.2633965E+00 Pxc 0.7501518E+01 Qxc -0.5279801E+01 3,-1 115 3 -1 -3.035510 -0.979530 1.724676 Rho 0.2192677E+00 |GRAD(Rho)| 0.1358241E-10 GRAD(Rho)x 0.1866911E-11 GRAD(Rho)y -0.1345347E-10 GRAD(Rho)z -0.2493390E-13 Laplacian 0.8597114E+00 (-1/4)Del**2(Rho)) -0.2149279E+00 Diamond 0.2698166E+01 Metallicity 0.6390745E+01 Ellipticity 0.5203981E-02 Gb(Abramov) 0.3722101E+00 Vb(Abramov) -0.5294923E+00 Hb(Abramov) -0.1572822E+00 Ex_ueg -0.9765277E-01 Ec_ueg -0.1301773E-01 Delta_ex -0.1012854E+00 Delta_ec 0.1918356E-01 Delta_et -0.2633965E+00 Pxc 0.7501518E+01 Qxc -0.5279801E+01 3,-1 116 3 -1 0.391202 -0.030556 -0.676205 Rho 0.1611454E+00 |GRAD(Rho)| 0.1438100E-13 GRAD(Rho)x -0.6475723E-14 GRAD(Rho)y -0.5894590E-14 GRAD(Rho)z 0.1140754E-13 Laplacian 0.3720036E+00 (-1/4)Del**2(Rho)) -0.9300091E-01 Diamond 0.8430546E+00 Metallicity 0.8839526E+01 Ellipticity 0.3815572E-02 Gb(Abramov) 0.1990146E+00 Vb(Abramov) -0.3050283E+00 Hb(Abramov) -0.1060137E+00 Ex_ueg -0.6476526E-01 Ec_ueg -0.9160753E-02 Delta_ex -0.4085710E-01 Delta_ec 0.9616534E-02 Delta_et -0.1301249E+00 Pxc 0.7069862E+01 Qxc -0.4248630E+01 3,-1 117 3 -1 -2.578953 3.818915 0.000000 Rho 0.2186597E+00 |GRAD(Rho)| 0.1476988E-15 GRAD(Rho)x -0.1202380E-15 GRAD(Rho)y 0.8543513E-16 GRAD(Rho)z -0.7655112E-17 Laplacian 0.7879172E+00 (-1/4)Del**2(Rho)) -0.1969793E+00 Diamond 0.2509768E+01 Metallicity 0.6940871E+01 Ellipticity 0.4960742E-03 Gb(Abramov) 0.3591875E+00 Vb(Abramov) -0.5213957E+00 Hb(Abramov) -0.1622082E+00 Ex_ueg -0.9729193E-01 Ec_ueg -0.1297641E-01 Delta_ex -0.9303255E-01 Delta_ec 0.1808159E-01 Delta_et -0.2501656E+00 Pxc 0.7497600E+01 Qxc -0.5145154E+01 3,-1 118 3 -1 0.709751 2.456778 -2.711707 Rho 0.1703498E+00 |GRAD(Rho)| 0.9998671E-14 GRAD(Rho)x -0.2640005E-14 GRAD(Rho)y -0.9549666E-14 GRAD(Rho)z 0.1344492E-14 Laplacian 0.6578335E+00 (-1/4)Del**2(Rho)) -0.1644584E+00 Diamond 0.1554652E+01 Metallicity 0.5483609E+01 Ellipticity 0.3417579E-01 Gb(Abramov) 0.2599431E+00 Vb(Abramov) -0.3554279E+00 Hb(Abramov) -0.9548476E-01 Ex_ueg -0.6974404E-01 Ec_ueg -0.9758678E-02 Delta_ex -0.7292089E-01 Delta_ec 0.1618385E-01 Delta_et -0.2190309E+00 Pxc 0.7146874E+01 Qxc -0.4505780E+01 3,-1 119 3 -1 0.709751 2.456778 2.711707 Rho 0.1703498E+00 |GRAD(Rho)| 0.4792719E-12 GRAD(Rho)x 0.1980896E-12 GRAD(Rho)y 0.2493246E-12 GRAD(Rho)z -0.3581889E-12 Laplacian 0.6578335E+00 (-1/4)Del**2(Rho)) -0.1644584E+00 Diamond 0.1554652E+01 Metallicity 0.5483609E+01 Ellipticity 0.3417579E-01 Gb(Abramov) 0.2599431E+00 Vb(Abramov) -0.3554279E+00 Hb(Abramov) -0.9548476E-01 Ex_ueg -0.6974404E-01 Ec_ueg -0.9758678E-02 Delta_ex -0.7292089E-01 Delta_ec 0.1618385E-01 Delta_et -0.2190309E+00 Pxc 0.7146874E+01 Qxc -0.4505780E+01 3,-1 120 3 -1 1.279504 3.009047 -0.890887 Rho 0.1356484E+00 |GRAD(Rho)| 0.1502612E-12 GRAD(Rho)x -0.8306977E-14 GRAD(Rho)y -0.4780490E-14 GRAD(Rho)z -0.1499553E-12 Laplacian 0.5665116E+00 (-1/4)Del**2(Rho)) -0.1416279E+00 Diamond 0.1019082E+01 Metallicity 0.4356077E+01 Ellipticity 0.1360764E-01 Gb(Abramov) 0.1972423E+00 Vb(Abramov) -0.2528567E+00 Hb(Abramov) -0.5561438E-01 Ex_ueg -0.5147599E-01 Ec_ueg -0.7531236E-02 Delta_ex -0.5938151E-01 Delta_ec 0.1476641E-01 Delta_et -0.1937434E+00 Pxc 0.6834999E+01 Qxc -0.4021390E+01 3,-1 121 3 -1 1.279504 3.009047 0.890887 Rho 0.1356484E+00 |GRAD(Rho)| 0.1544653E-12 GRAD(Rho)x -0.6159339E-14 GRAD(Rho)y -0.8995663E-14 GRAD(Rho)z 0.1540801E-12 Laplacian 0.5665116E+00 (-1/4)Del**2(Rho)) -0.1416279E+00 Diamond 0.1019082E+01 Metallicity 0.4356077E+01 Ellipticity 0.1360764E-01 Gb(Abramov) 0.1972423E+00 Vb(Abramov) -0.2528567E+00 Hb(Abramov) -0.5561438E-01 Ex_ueg -0.5147599E-01 Ec_ueg -0.7531236E-02 Delta_ex -0.5938151E-01 Delta_ec 0.1476641E-01 Delta_et -0.1937434E+00 Pxc 0.6834999E+01 Qxc -0.4021390E+01 3,-1 122 3 -1 1.263799 3.802907 -2.223972 Rho 0.2181232E+00 |GRAD(Rho)| 0.2019268E-15 GRAD(Rho)x -0.1192622E-16 GRAD(Rho)y 0.1384526E-15 GRAD(Rho)z 0.1465028E-15 Laplacian 0.7887852E+00 (-1/4)Del**2(Rho)) -0.1971963E+00 Diamond 0.2504880E+01 Metallicity 0.6904903E+01 Ellipticity 0.2383424E-02 Gb(Abramov) 0.3584011E+00 Vb(Abramov) -0.5196059E+00 Hb(Abramov) -0.1612048E+00 Ex_ueg -0.9697377E-01 Ec_ueg -0.1293996E-01 Delta_ex -0.9307461E-01 Delta_ec 0.1811148E-01 Delta_et -0.2505306E+00 Pxc 0.7494132E+01 Qxc -0.5138985E+01 3,-1 123 3 -1 1.263799 3.802907 2.223972 Rho 0.2181232E+00 |GRAD(Rho)| 0.3702504E-14 GRAD(Rho)x -0.3183082E-15 GRAD(Rho)y -0.3548160E-14 GRAD(Rho)z -0.1008850E-14 Laplacian 0.7887852E+00 (-1/4)Del**2(Rho)) -0.1971963E+00 Diamond 0.2504880E+01 Metallicity 0.6904903E+01 Ellipticity 0.2383424E-02 Gb(Abramov) 0.3584011E+00 Vb(Abramov) -0.5196059E+00 Hb(Abramov) -0.1612048E+00 Ex_ueg -0.9697377E-01 Ec_ueg -0.1293996E-01 Delta_ex -0.9307461E-01 Delta_ec 0.1811148E-01 Delta_et -0.2505306E+00 Pxc 0.7494132E+01 Qxc -0.5138985E+01 3,-1 124 3 -1 2.540866 -0.087046 -2.832570 Rho 0.9480643E-01 |GRAD(Rho)| 0.1386885E-13 GRAD(Rho)x 0.1277271E-13 GRAD(Rho)y 0.1110403E-14 GRAD(Rho)z 0.5288650E-14 Laplacian 0.3942255E+00 (-1/4)Del**2(Rho)) -0.9855638E-01 Diamond 0.4770079E+00 Metallicity 0.3445599E+01 Ellipticity 0.1641443E-01 Gb(Abramov) 0.1223019E+00 Vb(Abramov) -0.1460474E+00 Hb(Abramov) -0.2374550E-01 Ex_ueg -0.3192778E-01 Ec_ueg -0.5011533E-02 Delta_ex -0.3826298E-01 Delta_ec 0.1168815E-01 Delta_et -0.1442675E+00 Pxc 0.6370862E+01 Qxc -0.3273655E+01 3,-1 125 3 +1 1.701851 0.072519 -2.325570 Rho 0.2499199E-01 |GRAD(Rho)| 0.1898771E-14 GRAD(Rho)x 0.1078795E-14 GRAD(Rho)y -0.7118129E-16 GRAD(Rho)z 0.1560919E-14 Laplacian 0.9349666E-01 (-1/4)Del**2(Rho)) -0.2337417E-01 Diamond 0.9886572E-02 Metallicity 0.1574533E+01 Ellipticity -0.2108206E+01 Gb(Abramov) 0.2171668E-01 Vb(Abramov) -0.2005918E-01 Hb(Abramov) 0.1657490E-02 Ex_ueg -0.5396590E-02 Ec_ueg -0.1088311E-02 Delta_ex -0.5560638E-02 Delta_ec 0.1133341E-02 Delta_et -0.1010865E-01 Pxc 0.4958685E+01 Qxc -0.4906412E+01 3,+1 126 3 -1 3.298237 0.050710 -0.898836 Rho 0.1290797E+00 |GRAD(Rho)| 0.7211468E-13 GRAD(Rho)x -0.4451548E-14 GRAD(Rho)y -0.1614927E-13 GRAD(Rho)z -0.7014208E-13 Laplacian 0.5463071E+00 (-1/4)Del**2(Rho)) -0.1365768E+00 Diamond 0.9486581E+00 Metallicity 0.4158527E+01 Ellipticity 0.1732633E-02 Gb(Abramov) 0.1857109E+00 Vb(Abramov) -0.2348450E+00 Hb(Abramov) -0.4913412E-01 Ex_ueg -0.4817950E-01 Ec_ueg -0.7118088E-02 Delta_ex -0.5685888E-01 Delta_ec 0.1490599E-01 Delta_et -0.1949386E+00 Pxc 0.6768601E+01 Qxc -0.3814499E+01 3,-1 127 3 -1 3.298237 0.050710 0.898836 Rho 0.1290797E+00 |GRAD(Rho)| 0.7217862E-13 GRAD(Rho)x -0.4462729E-14 GRAD(Rho)y -0.1615092E-13 GRAD(Rho)z 0.7020673E-13 Laplacian 0.5463071E+00 (-1/4)Del**2(Rho)) -0.1365768E+00 Diamond 0.9486581E+00 Metallicity 0.4158527E+01 Ellipticity 0.1732633E-02 Gb(Abramov) 0.1857109E+00 Vb(Abramov) -0.2348450E+00 Hb(Abramov) -0.4913412E-01 Ex_ueg -0.4817950E-01 Ec_ueg -0.7118088E-02 Delta_ex -0.5685888E-01 Delta_ec 0.1490599E-01 Delta_et -0.1949386E+00 Pxc 0.6768601E+01 Qxc -0.3814499E+01 3,-1 128 3 +1 1.701851 0.072519 2.325570 Rho 0.2499199E-01 |GRAD(Rho)| 0.2282613E-16 GRAD(Rho)x -0.2250745E-16 GRAD(Rho)y 0.2616513E-17 GRAD(Rho)z -0.2757019E-17 Laplacian 0.9349666E-01 (-1/4)Del**2(Rho)) -0.2337417E-01 Diamond 0.9886572E-02 Metallicity 0.1574533E+01 Ellipticity -0.2108206E+01 Gb(Abramov) 0.2171668E-01 Vb(Abramov) -0.2005918E-01 Hb(Abramov) 0.1657490E-02 Ex_ueg -0.5396590E-02 Ec_ueg -0.1088311E-02 Delta_ex -0.5560638E-02 Delta_ec 0.1133341E-02 Delta_et -0.1010865E-01 Pxc 0.4958685E+01 Qxc -0.4906412E+01 3,+1 129 3 -1 1.122387 -0.043116 3.641302 Rho 0.1627790E+00 |GRAD(Rho)| 0.3388928E-13 GRAD(Rho)x 0.1825918E-13 GRAD(Rho)y -0.3246353E-14 GRAD(Rho)z -0.2836454E-13 Laplacian 0.6218235E+00 (-1/4)Del**2(Rho)) -0.1554559E+00 Diamond 0.1397061E+01 Metallicity 0.5377864E+01 Ellipticity 0.4017348E-01 Gb(Abramov) 0.2429740E+00 Vb(Abramov) -0.3304921E+00 Hb(Abramov) -0.8751814E-01 Ex_ueg -0.6564214E-01 Ec_ueg -0.9266508E-02 Delta_ex -0.6820286E-01 Delta_ec 0.1556644E-01 Delta_et -0.2097534E+00 Pxc 0.7083806E+01 Qxc -0.4381404E+01 3,-1 130 3 -1 1.122387 -0.043116 -3.641302 Rho 0.1627790E+00 |GRAD(Rho)| 0.3397975E-13 GRAD(Rho)x 0.1842070E-13 GRAD(Rho)y -0.3244043E-14 GRAD(Rho)z 0.2836860E-13 Laplacian 0.6218235E+00 (-1/4)Del**2(Rho)) -0.1554559E+00 Diamond 0.1397061E+01 Metallicity 0.5377864E+01 Ellipticity 0.4017348E-01 Gb(Abramov) 0.2429740E+00 Vb(Abramov) -0.3304921E+00 Hb(Abramov) -0.8751814E-01 Ex_ueg -0.6564214E-01 Ec_ueg -0.9266508E-02 Delta_ex -0.6820286E-01 Delta_ec 0.1556644E-01 Delta_et -0.2097534E+00 Pxc 0.7083806E+01 Qxc -0.4381404E+01 3,-1 131 3 -1 2.540866 -0.087046 2.832570 Rho 0.9480643E-01 |GRAD(Rho)| 0.1343784E-15 GRAD(Rho)x 0.2513994E-16 GRAD(Rho)y -0.4560425E-17 GRAD(Rho)z -0.1319271E-15 Laplacian 0.3942255E+00 (-1/4)Del**2(Rho)) -0.9855638E-01 Diamond 0.4770079E+00 Metallicity 0.3445599E+01 Ellipticity 0.1641443E-01 Gb(Abramov) 0.1223019E+00 Vb(Abramov) -0.1460474E+00 Hb(Abramov) -0.2374550E-01 Ex_ueg -0.3192778E-01 Ec_ueg -0.5011533E-02 Delta_ex -0.3826298E-01 Delta_ec 0.1168815E-01 Delta_et -0.1442675E+00 Pxc 0.6370862E+01 Qxc -0.3273655E+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 84 73 86 91 129 89 111 85 88 70 130 92 87 63 69 68 65 64 117 113 127 109 107 131 122 77 120 102 104 118 46 47 114 60 51 54 48 115 59 52 55 49 78 121 103 105 119 123 112 126 108 110 106 124 96 97 116 76 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 2.371070 1.993992 1.776006 2.146683 1.894028 1.786911 1.841844 2.371070 1.776006 1.993992 1.894028 2.146683 1.786911 2.666218 1.930150 1.930150 1.885698 1.885698 1.779151 2.452830 1.968835 1.823723 2.277133 2.096960 1.780086 2.634479 1.953739 1.985276 1.841815 1.875940 1.786430 2.348052 1.776604 1.914357 1.977945 2.136078 2.348052 1.776604 1.914357 1.977945 2.136078 1.786430 2.634479 1.953739 1.985276 1.841815 1.875940 1.780086 2.452830 1.968835 1.823723 1.841844 2.277133 2.096960 1.764153 1.649789 1.764153 1.779359 2.373026 1.994351 1.776044 2.147076 1.894387 1.786927 1.841854 2.373027 1.776041 1.994354 1.894387 2.147078 1.786929 2.667625 1.930637 1.930638 1.886115 1.886116 1.779154 2.454967 1.968986 1.823752 2.277399 2.097207 1.780098 2.635827 1.954220 1.985735 1.842103 1.876324 1.786450 2.349607 1.776648 1.914754 1.978431 2.136513 2.349608 1.776650 1.914754 1.978432 2.136513 1.786447 2.635827 1.954220 1.985732 1.842103 1.876325 1.780096 2.454967 1.968986 1.823753 1.841854 2.277400 2.097209 1.764173 1.649805 1.764174 1.779381 29 25 24 25 25 24 23 28 22 25 25 25 23 29 25 25 25 26 21 27 24 23 27 25 23 29 25 25 24 23 24 28 23 25 25 27 29 23 25 26 27 24 29 24 25 24 23 24 27 25 23 23 27 25 23 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 Ta 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 2.2901 -1.0425 2.2901 2.3376 1.9905 2.3330 2.3061 -0.9266 -0.9262 2.3061 2.3330 1.9905 -1.0704 -0.9497 -1.0704 -1.0798 -0.8732 -1.0491 -0.8732 -0.9910 -1.0104 -0.9859 -0.8759 -0.9913 -0.9913 -0.8759 -0.9859 -1.0104 -0.9731 -1.0425 -0.9731 -1.0270 -1.0042 -1.0260 -1.0075 2.1324 -0.9262 -1.0075 -1.0260 -1.0042 -0.9306 -0.9266 -0.9306 -0.9250 2.1534 1.9260 2.1534 2.1178 2.1646 2.1283 2.1438 1.9436 1.9421 2.1438 2.1283 2.1646 1.9342 1.9449 1.9342 1.9311 1.9452 1.9187 1.9452 1.9245 1.9272 1.9249 1.9452 1.9260 1.9260 1.9452 1.9249 1.9272 1.9377 1.9260 1.9377 1.9309 1.9332 1.9311 1.9325 0.9109 1.9421 1.9325 1.9311 1.9332 1.9420 1.9436 1.9420 1.9436 6.1190 5.0954 6.1190 6.1089 6.1062 6.1092 6.1147 4.9540 4.9560 6.1147 6.1092 6.1062 5.1058 4.9746 5.1058 5.1173 4.8984 5.1074 4.8984 5.0386 5.0605 5.0333 4.9010 5.0377 5.0377 4.9010 5.0333 5.0605 5.0078 5.0954 5.0078 5.0671 5.0430 5.0668 5.0474 1.4277 4.9560 5.0474 5.0668 5.0430 4.9605 4.9540 4.9605 4.9523 3.4082 0.0211 3.4082 3.4057 2.7056 3.3997 3.4059 0.0290 0.0281 3.4059 3.3997 2.7056 0.0304 0.0302 0.0304 0.0315 0.0296 0.0230 0.0296 0.0279 0.0226 0.0278 0.0297 0.0276 0.0276 0.0297 0.0278 0.0226 0.0277 0.0211 0.0277 0.0290 0.0279 0.0281 0.0275 10.5290 0.0281 0.0275 0.0281 0.0279 0.0280 0.0290 0.0280 0.0291 14.0293 0.0000 14.0293 14.0300 14.0330 14.0298 14.0295 0.0000 0.0000 14.0295 14.0298 14.0330 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 Ta 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 2.472069 -1.168595 2.472069 2.477265 2.312235 2.477694 2.475504 -0.996605 -0.999469 2.475504 2.477694 2.312235 -1.085466 -1.056537 -1.085466 -1.084481 -0.949047 -1.095391 -0.949047 -1.023275 -1.117804 -1.023600 -0.954864 -1.014490 -1.014490 -0.954864 -1.023600 -1.117804 -1.029447 -1.168595 -1.029447 -1.033967 -1.035386 -1.049499 -1.040063 2.272359 -0.999469 -1.040063 -1.049499 -1.035386 -1.003264 -0.996605 -1.003264 -0.995781 1.950465 -1.146336 1.950465 1.902719 1.852607 1.911408 1.940582 -0.940727 -0.944548 1.940582 1.911408 1.852607 -0.695820 -0.916379 -0.695820 -0.687908 -0.867362 -0.804966 -0.867362 -0.749249 -1.070860 -0.761200 -0.870843 -0.729518 -0.729518 -0.870843 -0.761200 -1.070860 -0.889996 -1.146336 -0.889996 -0.857167 -0.883191 -0.887687 -0.891383 1.794698 -0.944548 -0.891383 -0.887687 -0.883191 -0.947349 -0.940727 -0.947349 -0.938233 2.048621 -1.131837 2.048621 2.010566 1.964280 2.021976 2.039664 -0.904409 -0.919940 2.039664 2.021976 1.964280 -0.785416 -0.843087 -0.785416 -0.786727 -0.869873 -0.932974 -0.869873 -0.865426 -1.080264 -0.863436 -0.873797 -0.827280 -0.827280 -0.873797 -0.863436 -1.080264 -0.893952 -1.131837 -0.893952 -0.919548 -0.902939 -0.940406 -0.912588 1.750150 -0.919940 -0.912588 -0.940406 -0.902939 -0.924521 -0.904409 -0.924521 -0.900721 -16.89909424 -27.78836486 0.00000000 32.52341630 -97.35087082 15.98859015 0.00000000 138.11971993 0.00000000 -40.76884911 -298.1181 353.3181 69.3130 -376.5746 -150.1182 -402.1799 Jun19-2024 12:32:35 Nodes: 1 Procs: 1 Jun19-2024 12:32:38 Nodes: 1 Procs: 1 0 Jun19-2024 12:32:42 Nodes: 1 Procs: 1 Jun19-2024 12:32:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:32:50 Nodes: 1 Procs: 1 Jun19-2024 12:32:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 12:32:55 Nodes: 1 Procs: 1 Jun19-2024 12:32:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:33:05 Nodes: 1 Procs: 5 *** (NO TITLE) *** -11 -14.30542564 -14.60994434 -14.67290275 -14.74098066 -14.75315609 -14.76474837 -14.76994020 -14.77383348 -14.77482779 -14.77689055 -14.77787942 -14.77861174 -14.77923321 -14.77923218 -14.77964123 -14.77973973 -14.77983275 -14.77984004 -14.77987017 -14.77985612 -14.77983801 GEOMETRY CONVERGED