ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:16:44 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.05 6.92 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 21:16:44 Nodes: 1 Procs: 1 Jun19-2024 21:16:51 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:16:59 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.82 0.05 5.06 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 21:16:44 Nodes: 1 Procs: 1 Jun19-2024 21:16:51 Nodes: 1 Procs: 1 0 Jun19-2024 21:16:59 Nodes: 1 Procs: 1 Jun19-2024 21:17:05 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:17:11 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.06 3.65 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 21:16:44 Nodes: 1 Procs: 1 Jun19-2024 21:16:51 Nodes: 1 Procs: 1 0 Jun19-2024 21:16:59 Nodes: 1 Procs: 1 Jun19-2024 21:17:05 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:17:11 Nodes: 1 Procs: 1 Jun19-2024 21:17:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:17:18 Arsenic (TZP, 3p frozen) c11-20 c11-20 c11-20 c11-20 c11-20 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.05 1.79 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 21:16:44 Nodes: 1 Procs: 1 Jun19-2024 21:16:51 Nodes: 1 Procs: 1 0 Jun19-2024 21:16:59 Nodes: 1 Procs: 1 Jun19-2024 21:17:05 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:17:11 Nodes: 1 Procs: 1 Jun19-2024 21:17:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 21:17:18 Nodes: 1 Procs: 1 Jun19-2024 21:17:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:17:25 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2261.8927999999996 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3,-3 3 3 -3 1.108984 1.905099 2.952365 Rho 0.3882648E+07 3,-3 4 3 -3 -3.241540 -1.783390 -0.076761 Rho 0.3882647E+07 3,-3 5 3 -3 4.790949 -2.452056 0.163751 Rho 0.3190725E+03 3,-3 6 3 -3 1.544733 2.582014 4.608540 Rho 0.3189771E+03 3,-3 7 3 -3 -4.578437 2.931886 0.079015 Rho 0.3190680E+03 3,-3 8 3 -3 0.808936 -1.395541 0.317892 Rho 0.3190256E+03 3,-3 9 3 -3 -0.006434 -0.005985 -2.028904 Rho 0.3191384E+03 3,-3 10 3 -3 0.793591 1.409216 0.359335 Rho 0.3190104E+03 3,-3 11 3 -3 -1.617333 0.008549 0.353770 Rho 0.3190164E+03 3,-3 12 3 -3 -3.094628 -1.710013 -1.912618 Rho 0.3190067E+03 3,-3 13 3 -3 3.339375 0.012831 0.328324 Rho 0.3188160E+03 3,-3 14 3 -3 -2.835041 1.787751 -1.746463 Rho 0.3191477E+03 3,-3 15 3 -3 1.550150 -0.040993 3.193993 Rho 0.3188420E+03 3,-3 16 3 -3 2.894418 1.636549 -1.778155 Rho 0.3191466E+03 3,-3 17 3 -3 -0.712790 -1.344362 3.198810 Rho 0.3188390E+03 3,-3 18 3 -3 -0.009610 3.381763 -1.751209 Rho 0.3191474E+03 3,-3 19 3 -3 -1.735349 -3.028227 0.226735 Rho 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4.590484 Rho 0.3190677E+03 3,-3 37 3 -3 -0.198125 5.418392 0.104570 Rho 0.3190679E+03 3,-3 38 3 -3 -2.991538 0.008679 4.591968 Rho 0.3189742E+03 3,-3 39 3 -3 0.067157 3.639250 0.021200 Rho 0.4361415E+07 3,-3 40 3 -3 3.090577 -1.898876 -0.036128 Rho 0.4361415E+07 3,-3 41 3 -3 -3.248835 1.721567 -0.003406 Rho 0.4361415E+07 3,-3 42 3 -3 1.105052 -1.913949 2.966420 Rho 0.4361416E+07 3,-3 43 3 -3 3.080740 1.917913 -0.015047 Rho 0.4361415E+07 3,-3 44 3 -3 -0.013087 0.008953 -0.376538 Rho 0.4276107E+05 3,-3 45 3 -1 -3.963870 2.371725 0.041929 Rho 0.2070189E+00 |GRAD(Rho)| 0.6494683E-15 GRAD(Rho)x -0.5791266E-15 GRAD(Rho)y 0.2820552E-15 GRAD(Rho)z 0.8286354E-16 Laplacian 0.7711040E+00 (-1/4)Del**2(Rho)) -0.1927760E+00 Diamond 0.2297406E+01 Metallicity 0.6474164E+01 Ellipticity 0.1855756E-01 Gb(Abramov) 0.3365279E+00 Vb(Abramov) -0.4802798E+00 Hb(Abramov) -0.1437519E+00 Ex_ueg -0.9044790E-01 Ec_ueg -0.1218910E-01 Delta_ex -0.8976019E-01 Delta_ec 0.1794028E-01 Delta_et -0.2471769E+00 Pxc 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Delta_ec 0.2773852E-03 Delta_et -0.1613812E-02 Pxc 0.4309161E+01 Qxc -0.2617174E+01 3,+1 48 3 -1 -3.747079 -0.790431 -0.087150 Rho 0.8810707E-01 |GRAD(Rho)| 0.9699664E-15 GRAD(Rho)x 0.5466141E-15 GRAD(Rho)y 0.7969089E-15 GRAD(Rho)z 0.8357039E-16 Laplacian 0.3657857E+00 (-1/4)Del**2(Rho)) -0.9144642E-01 Diamond 0.4044656E+00 Metallicity 0.3286531E+01 Ellipticity 0.1739204E-01 Gb(Abramov) 0.1110545E+00 Vb(Abramov) -0.1306626E+00 Hb(Abramov) -0.1960810E-01 Ex_ueg -0.2895561E-01 Ec_ueg -0.4610441E-02 Delta_ex -0.3490423E-01 Delta_ec 0.1099098E-01 Delta_et -0.1335104E+00 Pxc 0.6280442E+01 Qxc -0.3175716E+01 3,-1 49 3 -1 -2.437974 -2.437735 0.080292 Rho 0.1264640E+00 |GRAD(Rho)| 0.7910902E-12 GRAD(Rho)x -0.6019878E-12 GRAD(Rho)y 0.4921723E-12 GRAD(Rho)z -0.1456052E-12 Laplacian 0.5320185E+00 (-1/4)Del**2(Rho)) -0.1330046E+00 Diamond 0.9049948E+00 Metallicity 0.4126971E+01 Ellipticity 0.2946510E-02 Gb(Abramov) 0.1801541E+00 Vb(Abramov) -0.2273036E+00 Hb(Abramov) -0.4714949E-01 Ex_ueg -0.4688217E-01 Ec_ueg -0.6954367E-02 Delta_ex -0.5514699E-01 Delta_ec 0.1466621E-01 Delta_et -0.1912662E+00 Pxc 0.6741400E+01 Qxc -0.3760140E+01 3,-1 50 3 -1 -2.385735 0.854186 0.165347 Rho 0.4812655E-01 |GRAD(Rho)| 0.2502886E-14 GRAD(Rho)x -0.2167092E-14 GRAD(Rho)y 0.1152199E-14 GRAD(Rho)z -0.4904966E-15 Laplacian 0.1800571E+00 (-1/4)Del**2(Rho)) -0.4501428E-01 Diamond 0.8587153E-01 Metallicity 0.2436936E+01 Ellipticity 0.1496031E-01 Gb(Abramov) 0.4829234E-01 Vb(Abramov) -0.5157040E-01 Hb(Abramov) -0.3278061E-02 Ex_ueg -0.1292899E-01 Ec_ueg -0.2311581E-02 Delta_ex -0.1464364E-01 Delta_ec 0.5302824E-02 Delta_et -0.5534469E-01 Pxc 0.5593138E+01 Qxc -0.2761480E+01 3,-1 51 3 +1 -0.923426 -1.586309 0.117766 Rho 0.7405557E-02 |GRAD(Rho)| 0.4339710E-14 GRAD(Rho)x 0.3101084E-14 GRAD(Rho)y -0.1936509E-14 GRAD(Rho)z 0.2338010E-14 Laplacian 0.2795500E-01 (-1/4)Del**2(Rho)) -0.6988749E-02 Diamond 0.6072781E-03 Metallicity 0.6935588E+00 Ellipticity -0.1415455E+01 Gb(Abramov) 0.5467018E-02 Vb(Abramov) -0.3945286E-02 Hb(Abramov) 0.1521732E-02 Ex_ueg -0.1066094E-02 Ec_ueg -0.2518586E-03 Delta_ex -0.1228304E-02 Delta_ec 0.3903905E-03 Delta_et -0.2569700E-02 Pxc 0.4232905E+01 Qxc -0.3146349E+01 3,+1 52 3 +1 -2.298749 -0.506439 1.382845 Rho 0.2103934E-01 |GRAD(Rho)| 0.9839573E-16 GRAD(Rho)x -0.9609983E-17 GRAD(Rho)y 0.1718327E-16 GRAD(Rho)z 0.9640593E-16 Laplacian 0.7428039E-01 (-1/4)Del**2(Rho)) -0.1857010E-01 Diamond 0.7719117E-02 Metallicity 0.1487507E+01 Ellipticity -0.4733845E+01 Gb(Abramov) 0.1698392E-01 Vb(Abramov) -0.1539775E-01 Hb(Abramov) 0.1586174E-02 Ex_ueg -0.4289708E-02 Ec_ueg -0.8914466E-03 Delta_ex -0.4420667E-02 Delta_ec 0.1274156E-02 Delta_et -0.1077203E-01 Pxc 0.4812076E+01 Qxc -0.3469487E+01 3,+1 53 3 +1 -2.888655 -0.288107 0.074437 Rho 0.2337544E-01 |GRAD(Rho)| 0.5998907E-15 GRAD(Rho)x 0.1110673E-15 GRAD(Rho)y 0.3559358E-15 GRAD(Rho)z 0.4699390E-15 Laplacian 0.8603322E-01 (-1/4)Del**2(Rho)) -0.2150831E-01 Diamond 0.8389622E-02 Metallicity 0.1530664E+01 Ellipticity -0.2126809E+01 Gb(Abramov) 0.1982587E-01 Vb(Abramov) -0.1814343E-01 Hb(Abramov) 0.1682436E-02 Ex_ueg -0.4936261E-02 Ec_ueg -0.1007273E-02 Delta_ex -0.5033863E-02 Delta_ec 0.1063598E-02 Delta_et -0.9344793E-02 Pxc 0.4900619E+01 Qxc -0.4732862E+01 3,+1 54 3 +3 -3.095611 0.002031 1.096592 Rho 0.1091506E-01 |GRAD(Rho)| 0.5131623E-17 GRAD(Rho)x -0.5066403E-17 GRAD(Rho)y -0.1071168E-18 GRAD(Rho)z -0.8084759E-18 Laplacian 0.4527842E-01 (-1/4)Del**2(Rho)) -0.1131961E-01 Diamond 0.8010066E-03 Metallicity 0.8173946E+00 Ellipticity -0.5381014E+00 Gb(Abramov) 0.9088502E-02 Vb(Abramov) -0.6857397E-02 Hb(Abramov) 0.2231105E-02 Ex_ueg -0.1788215E-02 Ec_ueg -0.4097187E-03 Delta_ex -0.1911085E-02 Delta_ec 0.1238482E-03 Delta_et -0.1280781E-02 Pxc 0.4364494E+01 Qxc -0.1543087E+02 3,+3 55 3 +1 -3.413341 0.019360 1.241054 Rho 0.1133147E-01 |GRAD(Rho)| 0.3270459E-16 GRAD(Rho)x -0.1222446E-16 GRAD(Rho)y -0.2454408E-16 GRAD(Rho)z -0.1782528E-16 Laplacian 0.4788320E-01 (-1/4)Del**2(Rho)) -0.1197080E-01 Diamond 0.1423002E-02 Metallicity 0.8226984E+00 Ellipticity -0.1201914E+01 Gb(Abramov) 0.9621927E-02 Vb(Abramov) -0.7273053E-02 Hb(Abramov) 0.2348874E-02 Ex_ueg -0.1879751E-02 Ec_ueg -0.4287961E-03 Delta_ex -0.2209038E-02 Delta_ec 0.4262161E-03 Delta_et -0.3305816E-02 Pxc 0.4383787E+01 Qxc -0.5182906E+01 3,+1 56 3 +1 -2.271425 0.499323 1.432684 Rho 0.2064157E-01 |GRAD(Rho)| 0.2280123E-14 GRAD(Rho)x -0.1649271E-14 GRAD(Rho)y -0.1340489E-14 GRAD(Rho)z -0.8258065E-15 Laplacian 0.7370260E-01 (-1/4)Del**2(Rho)) -0.1842565E-01 Diamond 0.6520257E-02 Metallicity 0.1452229E+01 Ellipticity -0.2453080E+01 Gb(Abramov) 0.1674348E-01 Vb(Abramov) -0.1506130E-01 Hb(Abramov) 0.1682173E-02 Ex_ueg -0.4181918E-02 Ec_ueg -0.8718827E-03 Delta_ex -0.4232412E-02 Delta_ec 0.1028789E-02 Delta_et -0.8738383E-02 Pxc 0.4796423E+01 Qxc -0.4113974E+01 3,+1 57 3 -1 -3.756356 0.850486 -0.052454 Rho 0.1632096E+00 |GRAD(Rho)| 0.3935895E-14 GRAD(Rho)x 0.1769066E-14 GRAD(Rho)y 0.3511324E-14 GRAD(Rho)z 0.1796659E-15 Laplacian 0.6217967E+00 (-1/4)Del**2(Rho)) -0.1554492E+00 Diamond 0.1400665E+01 Metallicity 0.5401831E+01 Ellipticity 0.4211849E-01 Gb(Abramov) 0.2435845E+00 Vb(Abramov) -0.3317198E+00 Hb(Abramov) -0.8813531E-01 Ex_ueg -0.6587380E-01 Ec_ueg -0.9294414E-02 Delta_ex -0.6823775E-01 Delta_ec 0.1554300E-01 Delta_et -0.2094755E+00 Pxc 0.7087462E+01 Qxc -0.4390256E+01 3,-1 58 3 -1 -3.238793 -1.557640 1.030610 Rho 0.8535990E-01 |GRAD(Rho)| 0.1178626E-12 GRAD(Rho)x 0.3426370E-14 GRAD(Rho)y -0.2694870E-13 GRAD(Rho)z -0.1146892E-12 Laplacian 0.3567201E+00 (-1/4)Del**2(Rho)) -0.8918002E-01 Diamond 0.3736691E+00 Metallicity 0.3196751E+01 Ellipticity 0.1026107E-01 Gb(Abramov) 0.1069677E+00 Vb(Abramov) -0.1247554E+00 Hb(Abramov) -0.1778771E-01 Ex_ueg -0.2775813E-01 Ec_ueg -0.4447101E-02 Delta_ex -0.3367134E-01 Delta_ec 0.1056501E-01 Delta_et -0.1272424E+00 Pxc 0.6241849E+01 Qxc -0.3187060E+01 3,-1 59 3 -1 -2.382867 -0.875320 0.120128 Rho 0.4001171E-01 |GRAD(Rho)| 0.2794118E-12 GRAD(Rho)x 0.7655260E-13 GRAD(Rho)y 0.2679479E-12 GRAD(Rho)z 0.2036052E-13 Laplacian 0.1609062E+00 (-1/4)Del**2(Rho)) -0.4022655E-01 Diamond 0.6515872E-01 Metallicity 0.2004559E+01 Ellipticity 0.2190540E-01 Gb(Abramov) 0.4025712E-01 Vb(Abramov) -0.4028768E-01 Hb(Abramov) -0.3056341E-04 Ex_ueg -0.1010728E-01 Ec_ueg -0.1870694E-02 Delta_ex -0.1281252E-01 Delta_ec 0.5310608E-02 Delta_et -0.5284095E-01 Pxc 0.5402959E+01 Qxc -0.2412627E+01 3,-1 60 3 -1 -3.163939 -1.741156 -1.060064 Rho 0.1842612E+00 |GRAD(Rho)| 0.2062961E-13 GRAD(Rho)x -0.4124339E-14 GRAD(Rho)y -0.1048024E-14 GRAD(Rho)z 0.2018595E-13 Laplacian 0.7364852E+00 (-1/4)Del**2(Rho)) -0.1841213E+00 Diamond 0.1897335E+01 Metallicity 0.5582633E+01 Ellipticity 0.4051515E-02 Gb(Abramov) 0.2940611E+00 Vb(Abramov) -0.4040009E+00 Hb(Abramov) -0.1099398E+00 Ex_ueg -0.7743970E-01 Ec_ueg -0.1067173E-01 Delta_ex -0.8314904E-01 Delta_ec 0.1754393E-01 Delta_et -0.2388371E+00 Pxc 0.7256524E+01 Qxc -0.4739478E+01 3,-1 61 3 +1 -1.224646 -2.175043 1.713151 Rho 0.3558986E-02 |GRAD(Rho)| 0.2627406E-12 GRAD(Rho)x 0.1146946E-12 GRAD(Rho)y -0.6025765E-13 GRAD(Rho)z 0.2285755E-12 Laplacian 0.1362183E-01 (-1/4)Del**2(Rho)) -0.3405459E-02 Diamond 0.1955463E-03 Metallicity 0.4196830E+00 Ellipticity -0.2163232E+01 Gb(Abramov) 0.2508508E-02 Vb(Abramov) -0.1611557E-02 Hb(Abramov) 0.8969507E-03 Ex_ueg -0.4013163E-03 Ec_ueg -0.8543713E-04 Delta_ex -0.6270431E-03 Delta_ec 0.4141104E-03 Delta_et -0.2036097E-02 Pxc 0.4697212E+01 Qxc -0.1514193E+01 3,+1 62 3 -1 -2.743331 0.764587 2.434180 Rho 0.1332133E+00 |GRAD(Rho)| 0.2045002E-13 GRAD(Rho)x 0.8746001E-14 GRAD(Rho)y -0.1578316E-13 GRAD(Rho)z 0.9623026E-14 Laplacian 0.5344701E+00 (-1/4)Del**2(Rho)) -0.1336175E+00 Diamond 0.9645981E+00 Metallicity 0.4479909E+01 Ellipticity 0.1747935E-01 Gb(Abramov) 0.1888441E+00 Vb(Abramov) -0.2440706E+00 Hb(Abramov) -0.5522655E-01 Ex_ueg -0.5024760E-01 Ec_ueg -0.7377748E-02 Delta_ex -0.5605614E-01 Delta_ec 0.1448907E-01 Delta_et -0.1905213E+00 Pxc 0.6810695E+01 Qxc -0.3868857E+01 3,-1 63 3 +1 -0.496579 0.855411 1.517307 Rho 0.5178697E-02 |GRAD(Rho)| 0.6947674E-14 GRAD(Rho)x -0.2177786E-14 GRAD(Rho)y -0.3912711E-14 GRAD(Rho)z 0.5312073E-14 Laplacian 0.1872948E-01 (-1/4)Del**2(Rho)) -0.4682371E-02 Diamond 0.2596683E-03 Metallicity 0.5703239E+00 Ellipticity -0.1367301E+01 Gb(Abramov) 0.3566659E-02 Vb(Abramov) -0.2450946E-02 Hb(Abramov) 0.1115712E-02 Ex_ueg -0.6617274E-03 Ec_ueg -0.1546110E-03 Delta_ex -0.7619181E-03 Delta_ec 0.2761875E-03 Delta_et -0.1642100E-02 Pxc 0.4279951E+01 Qxc -0.2758699E+01 3,+1 64 3 -1 -2.632520 0.007113 3.814326 Rho 0.1852032E+00 |GRAD(Rho)| 0.7918620E-15 GRAD(Rho)x 0.5757656E-15 GRAD(Rho)y -0.4860739E-15 GRAD(Rho)z 0.2434576E-15 Laplacian 0.6963241E+00 (-1/4)Del**2(Rho)) -0.1740810E+00 Diamond 0.1827350E+01 Metallicity 0.5955012E+01 Ellipticity 0.4856259E-02 Gb(Abramov) 0.2888298E+00 Vb(Abramov) -0.4035785E+00 Hb(Abramov) -0.1147487E+00 Ex_ueg -0.7796800E-01 Ec_ueg -0.1073396E-01 Delta_ex -0.7888523E-01 Delta_ec 0.1686621E-01 Delta_et -0.2306694E+00 Pxc 0.7263674E+01 Qxc -0.4677116E+01 3,-1 65 3 +3 -0.922437 1.575233 1.347951 Rho 0.3534337E-02 |GRAD(Rho)| 0.2114684E-12 GRAD(Rho)x 0.5169025E-13 GRAD(Rho)y 0.1685101E-12 GRAD(Rho)z -0.1168389E-12 Laplacian 0.1412530E-01 (-1/4)Del**2(Rho)) -0.3531324E-02 Diamond 0.8192724E-04 Metallicity 0.4000634E+00 Ellipticity -0.1559933E+00 Gb(Abramov) 0.2589675E-02 Vb(Abramov) -0.1648026E-02 Hb(Abramov) 0.9416490E-03 Ex_ueg -0.3976146E-03 Ec_ueg -0.8439509E-04 Delta_ex -0.4739494E-03 Delta_ec 0.1161964E-03 Delta_et -0.7044508E-03 Pxc 0.4711348E+01 Qxc -0.4078865E+01 3,+3 66 3 +1 -1.456056 2.633027 -1.552786 Rho 0.5590061E-02 |GRAD(Rho)| 0.9295466E-17 GRAD(Rho)x 0.8055547E-17 GRAD(Rho)y 0.3381955E-17 GRAD(Rho)z 0.3174310E-17 Laplacian 0.2199763E-01 (-1/4)Del**2(Rho)) -0.5499408E-02 Diamond 0.6281532E-03 Metallicity 0.5515668E+00 Ellipticity -0.7440847E+01 Gb(Abramov) 0.4171821E-02 Vb(Abramov) -0.2844233E-02 Hb(Abramov) 0.1327588E-02 Ex_ueg -0.7327241E-03 Ec_ueg -0.1723932E-03 Delta_ex -0.1143417E-02 Delta_ec 0.7386094E-03 Delta_et -0.4129457E-02 Pxc 0.4250306E+01 Qxc -0.1548067E+01 3,+1 67 3 -1 -2.411063 2.368211 0.189215 Rho 0.1094213E+00 |GRAD(Rho)| 0.1737385E-14 GRAD(Rho)x -0.1546370E-14 GRAD(Rho)y -0.7911288E-15 GRAD(Rho)z -0.3690184E-16 Laplacian 0.4493802E+00 (-1/4)Del**2(Rho)) -0.1123450E+00 Diamond 0.6270083E+00 Metallicity 0.3838566E+01 Ellipticity 0.2084468E-02 Gb(Abramov) 0.1467707E+00 Vb(Abramov) -0.1811963E+00 Hb(Abramov) -0.3442563E-01 Ex_ueg -0.3865338E-01 Ec_ueg -0.5899212E-02 Delta_ex -0.4478798E-01 Delta_ec 0.1239046E-01 Delta_et -0.1567654E+00 Pxc 0.6552297E+01 Qxc -0.3614715E+01 3,-1 68 3 -1 -1.450620 2.625467 -1.604619 Rho 0.5590889E-02 |GRAD(Rho)| 0.3121089E-16 GRAD(Rho)x -0.1206960E-16 GRAD(Rho)y 0.5372529E-17 GRAD(Rho)z 0.2827685E-16 Laplacian 0.2146694E-01 (-1/4)Del**2(Rho)) -0.5366736E-02 Diamond 0.6544521E-03 Metallicity 0.5653418E+00 Ellipticity 0.6035518E+01 Gb(Abramov) 0.4083497E-02 Vb(Abramov) -0.2800259E-02 Hb(Abramov) 0.1283239E-02 Ex_ueg -0.7328689E-03 Ec_ueg -0.1724291E-03 Delta_ex -0.1148931E-02 Delta_ec 0.7798302E-03 Delta_et -0.4338037E-02 Pxc 0.4250261E+01 Qxc -0.1473310E+01 3,-1 69 3 -1 -1.890706 0.003575 1.610179 Rho 0.2640423E-01 |GRAD(Rho)| 0.4830385E-16 GRAD(Rho)x 0.1248897E-17 GRAD(Rho)y -0.2992145E-17 GRAD(Rho)z 0.4819490E-16 Laplacian 0.1033274E+00 (-1/4)Del**2(Rho)) -0.2583185E-01 Diamond 0.2263164E-01 Metallicity 0.1561421E+01 Ellipticity 0.6516634E-01 Gb(Abramov) 0.2394363E-01 Vb(Abramov) -0.2205541E-01 Hb(Abramov) 0.1888216E-02 Ex_ueg -0.5806971E-02 Ec_ueg -0.1159671E-02 Delta_ex -0.7335051E-02 Delta_ec 0.3206694E-02 Delta_et -0.2840600E-01 Pxc 0.5007428E+01 Qxc -0.2287418E+01 3,-1 70 3 +1 1.756539 0.018663 0.170110 Rho 0.8608838E-02 |GRAD(Rho)| 0.2465007E-15 GRAD(Rho)x -0.1000520E-15 GRAD(Rho)y -0.1791364E-15 GRAD(Rho)z -0.1366102E-15 Laplacian 0.3476371E-01 (-1/4)Del**2(Rho)) -0.8690928E-02 Diamond 0.9258523E-03 Metallicity 0.7167944E+00 Ellipticity -0.1400683E+01 Gb(Abramov) 0.6832220E-02 Vb(Abramov) -0.4973512E-02 Hb(Abramov) 0.1858708E-02 Ex_ueg -0.1303100E-02 Ec_ueg -0.3053756E-03 Delta_ex -0.1585957E-02 Delta_ec 0.4845444E-03 Delta_et -0.3316482E-02 Pxc 0.4267205E+01 Qxc -0.3273090E+01 3,+1 71 3 +3 0.015287 -0.014029 1.779681 Rho 0.3083625E-02 |GRAD(Rho)| 0.1485939E-16 GRAD(Rho)x 0.3129269E-18 GRAD(Rho)y -0.7957626E-17 GRAD(Rho)z 0.1254510E-16 Laplacian 0.1113291E-01 (-1/4)Del**2(Rho)) -0.2783227E-02 Diamond 0.4683157E-04 Metallicity 0.4043652E+00 Ellipticity -0.5690291E-01 Gb(Abramov) 0.2043058E-02 Vb(Abramov) -0.1302889E-02 Hb(Abramov) 0.7401690E-03 Ex_ueg -0.3314875E-03 Ec_ueg -0.6539915E-04 Delta_ex -0.3487888E-03 Delta_ec 0.6992464E-04 Delta_et -0.4446874E-03 Pxc 0.5068682E+01 Qxc -0.4988066E+01 3,+3 72 3 +1 1.517142 1.723753 1.465362 Rho 0.2049000E-01 |GRAD(Rho)| 0.2039583E-15 GRAD(Rho)x 0.1412411E-16 GRAD(Rho)y 0.4016473E-16 GRAD(Rho)z 0.1994650E-15 Laplacian 0.7262114E-01 (-1/4)Del**2(Rho)) -0.1815528E-01 Diamond 0.6166789E-02 Metallicity 0.1455862E+01 Ellipticity -0.2297900E+01 Gb(Abramov) 0.1650879E-01 Vb(Abramov) -0.1486229E-01 Hb(Abramov) 0.1646496E-02 Ex_ueg -0.4141025E-02 Ec_ueg -0.8644401E-03 Delta_ex -0.4134680E-02 Delta_ec 0.9649529E-03 Delta_et -0.8203228E-02 Pxc 0.4790412E+01 Qxc -0.4284851E+01 3,+1 73 3 +1 -1.232530 2.140651 1.774013 Rho 0.4610599E-02 |GRAD(Rho)| 0.7529681E-14 GRAD(Rho)x 0.5666355E-14 GRAD(Rho)y 0.4838348E-14 GRAD(Rho)z 0.1085769E-14 Laplacian 0.1792596E-01 (-1/4)Del**2(Rho)) -0.4481490E-02 Diamond 0.3881450E-03 Metallicity 0.4909753E+00 Ellipticity -0.4392104E+01 Gb(Abramov) 0.3354377E-02 Vb(Abramov) -0.2227264E-02 Hb(Abramov) 0.1127113E-02 Ex_ueg -0.5667543E-03 Ec_ueg -0.1301940E-03 Delta_ex -0.8912393E-03 Delta_ec 0.5889823E-03 Delta_et -0.3111671E-02 Pxc 0.4353154E+01 Qxc -0.1513185E+01 3,+1 74 3 +3 -0.949702 -1.669321 1.335527 Rho 0.2987091E-02 |GRAD(Rho)| 0.1215307E-15 GRAD(Rho)x -0.5535278E-16 GRAD(Rho)y 0.4682129E-16 GRAD(Rho)z -0.9753744E-16 Laplacian 0.1176988E-01 (-1/4)Del**2(Rho)) -0.2942471E-02 Diamond 0.6097544E-04 Metallicity 0.3627341E+00 Ellipticity -0.2380862E-01 Gb(Abramov) 0.2139536E-02 Vb(Abramov) -0.1336602E-02 Hb(Abramov) 0.8029345E-03 Ex_ueg -0.3177237E-03 Ec_ueg -0.6134496E-04 Delta_ex -0.3907307E-03 Delta_ec 0.1185771E-03 Delta_et -0.6558390E-03 Pxc 0.5179296E+01 Qxc -0.3295162E+01 3,+3 75 3 +1 1.526820 -1.707971 1.411275 Rho 0.2063552E-01 |GRAD(Rho)| 0.5711809E-15 GRAD(Rho)x 0.1133692E-15 GRAD(Rho)y -0.1703690E-15 GRAD(Rho)z 0.5332630E-15 Laplacian 0.7385717E-01 (-1/4)Del**2(Rho)) -0.1846429E-01 Diamond 0.7209678E-02 Metallicity 0.1448481E+01 Ellipticity -0.3491592E+01 Gb(Abramov) 0.1676706E-01 Vb(Abramov) -0.1506982E-01 Hb(Abramov) 0.1697236E-02 Ex_ueg -0.4180281E-02 Ec_ueg -0.8715850E-03 Delta_ex -0.4336106E-02 Delta_ec 0.1200838E-02 Delta_et -0.1012590E-01 Pxc 0.4796183E+01 Qxc -0.3610901E+01 3,+1 76 3 -1 -1.415204 -0.701048 3.062392 Rho 0.1076458E+00 |GRAD(Rho)| 0.9596800E-14 GRAD(Rho)x -0.6420605E-14 GRAD(Rho)y 0.2688754E-14 GRAD(Rho)z 0.6606437E-14 Laplacian 0.4632999E+00 (-1/4)Del**2(Rho)) -0.1158250E+00 Diamond 0.6525062E+00 Metallicity 0.3623093E+01 Ellipticity 0.1086721E-01 Gb(Abramov) 0.1471574E+00 Vb(Abramov) -0.1784899E+00 Hb(Abramov) -0.3133245E-01 Ex_ueg -0.3781939E-01 Ec_ueg -0.5790490E-02 Delta_ex -0.4628796E-01 Delta_ec 0.1333878E-01 Delta_et -0.1689501E+00 Pxc 0.6531293E+01 Qxc -0.3470179E+01 3,-1 77 3 -1 -0.785385 0.010711 -0.026675 Rho 0.1616652E+00 |GRAD(Rho)| 0.4662343E-13 GRAD(Rho)x 0.4263256E-13 GRAD(Rho)y -0.2330967E-15 GRAD(Rho)z -0.1887206E-13 Laplacian 0.3729988E+00 (-1/4)Del**2(Rho)) -0.9324971E-01 Diamond 0.8477394E+00 Metallicity 0.8863396E+01 Ellipticity 0.2144673E-02 Gb(Abramov) 0.1999180E+00 Vb(Abramov) -0.3065863E+00 Hb(Abramov) -0.1066683E+00 Ex_ueg -0.6504401E-01 Ec_ueg -0.9194392E-02 Delta_ex -0.4099129E-01 Delta_ec 0.9620882E-02 Delta_et -0.1302069E+00 Pxc 0.7074313E+01 Qxc -0.4260658E+01 3,-1 78 3 +1 0.013648 0.000113 3.178626 Rho 0.1188655E-01 |GRAD(Rho)| 0.2116490E-17 GRAD(Rho)x 0.1070766E-17 GRAD(Rho)y -0.1785124E-17 GRAD(Rho)z -0.3825206E-18 Laplacian 0.5586788E-01 (-1/4)Del**2(Rho)) -0.1396697E-01 Diamond 0.2074477E-02 Metallicity 0.7636195E+00 Ellipticity -0.1248983E+01 Gb(Abramov) 0.1108889E-01 Vb(Abramov) -0.8210807E-02 Hb(Abramov) 0.2878082E-02 Ex_ueg -0.2003515E-02 Ec_ueg -0.4543341E-03 Delta_ex -0.2699719E-02 Delta_ec 0.6545278E-03 Delta_et -0.4951028E-02 Pxc 0.4409784E+01 Qxc -0.4124683E+01 3,+1 79 3 +1 -0.913411 1.559045 0.202666 Rho 0.8182432E-02 |GRAD(Rho)| 0.8117220E-16 GRAD(Rho)x -0.1965731E-16 GRAD(Rho)y -0.7874503E-16 GRAD(Rho)z -0.1317727E-17 Laplacian 0.3285057E-01 (-1/4)Del**2(Rho)) -0.8212643E-02 Diamond 0.8204853E-03 Metallicity 0.6969595E+00 Ellipticity -0.1392920E+01 Gb(Abramov) 0.6429076E-02 Vb(Abramov) -0.4645508E-02 Hb(Abramov) 0.1783568E-02 Ex_ueg -0.1217760E-02 Ec_ueg -0.2863359E-03 Delta_ex -0.1481512E-02 Delta_ec 0.4614003E-03 Delta_et -0.3114192E-02 Pxc 0.4252907E+01 Qxc -0.3210904E+01 3,+1 80 3 -1 -1.432919 0.707828 3.066598 Rho 0.1187310E+00 |GRAD(Rho)| 0.2381930E-15 GRAD(Rho)x 0.2166914E-15 GRAD(Rho)y 0.6978196E-16 GRAD(Rho)z 0.7008012E-16 Laplacian 0.5069424E+00 (-1/4)Del**2(Rho)) -0.1267356E+00 Diamond 0.7970120E+00 Metallicity 0.3898773E+01 Ellipticity 0.1730895E-01 Gb(Abramov) 0.1668426E+00 Vb(Abramov) -0.2069496E+00 Hb(Abramov) -0.4010701E-01 Ex_ueg -0.4309932E-01 Ec_ueg -0.6473059E-02 Delta_ex -0.5173637E-01 Delta_ec 0.1412318E-01 Delta_et -0.1820268E+00 Pxc 0.6658261E+01 Qxc -0.3663224E+01 3,-1 81 3 +1 0.983443 -0.004419 1.511907 Rho 0.4902584E-02 |GRAD(Rho)| 0.2788035E-17 GRAD(Rho)x -0.2228833E-17 GRAD(Rho)y -0.1604820E-17 GRAD(Rho)z -0.4795780E-18 Laplacian 0.1790861E-01 (-1/4)Del**2(Rho)) -0.4477154E-02 Diamond 0.2371211E-03 Metallicity 0.5444102E+00 Ellipticity -0.1364838E+01 Gb(Abramov) 0.3391004E-02 Vb(Abramov) -0.2304854E-02 Hb(Abramov) 0.1086150E-02 Ex_ueg -0.6151086E-03 Ec_ueg -0.1427230E-03 Delta_ex -0.7253514E-03 Delta_ec 0.2752658E-03 Delta_et -0.1603070E-02 Pxc 0.4309807E+01 Qxc -0.2635094E+01 3,+1 82 3 -1 -0.019764 -4.663697 0.065043 Rho 0.1799061E+00 |GRAD(Rho)| 0.1901709E-13 GRAD(Rho)x 0.1655834E-14 GRAD(Rho)y 0.1868481E-13 GRAD(Rho)z -0.3128167E-14 Laplacian 0.6818763E+00 (-1/4)Del**2(Rho)) -0.1704691E+00 Diamond 0.1730912E+01 Metallicity 0.5794077E+01 Ellipticity 0.1962025E-01 Gb(Abramov) 0.2782645E+00 Vb(Abramov) -0.3860600E+00 Hb(Abramov) -0.1077955E+00 Ex_ueg -0.7500895E-01 Ec_ueg -0.1038470E-01 Delta_ex -0.7670780E-01 Delta_ec 0.1668170E-01 Delta_et -0.2275682E+00 Pxc 0.7223026E+01 Qxc -0.4598322E+01 3,-1 83 3 -1 0.123782 1.597270 3.081141 Rho 0.1347153E+00 |GRAD(Rho)| 0.2193407E-15 GRAD(Rho)x 0.1868893E-15 GRAD(Rho)y 0.9868273E-16 GRAD(Rho)z -0.5868922E-16 Laplacian 0.5670943E+00 (-1/4)Del**2(Rho)) -0.1417736E+00 Diamond 0.1033061E+01 Metallicity 0.4301826E+01 Ellipticity 0.1531836E-01 Gb(Abramov) 0.1961632E+00 Vb(Abramov) -0.2505529E+00 Hb(Abramov) -0.5438968E-01 Ex_ueg -0.5100440E-01 Ec_ueg -0.7472375E-02 Delta_ex -0.5958877E-01 Delta_ec 0.1524454E-01 Delta_et -0.2006606E+00 Pxc 0.6825728E+01 Qxc -0.3908859E+01 3,-1 84 3 -1 0.295484 -3.549172 1.044502 Rho 0.6926805E-01 |GRAD(Rho)| 0.7777687E-16 GRAD(Rho)x 0.7525888E-17 GRAD(Rho)y -0.5108371E-16 GRAD(Rho)z 0.5816406E-16 Laplacian 0.2921793E+00 (-1/4)Del**2(Rho)) -0.7304481E-01 Diamond 0.2398448E+00 Metallicity 0.2755405E+01 Ellipticity 0.1824928E-01 Gb(Abramov) 0.8224121E-01 Vb(Abramov) -0.9143761E-01 Hb(Abramov) -0.9196398E-02 Ex_ueg -0.2101014E-01 Ec_ueg -0.3504796E-02 Delta_ex -0.2638752E-01 Delta_ec 0.9139468E-02 Delta_et -0.1049693E+00 Pxc 0.5994683E+01 Qxc -0.2887206E+01 3,-1 85 3 -1 0.139330 -1.599293 3.080339 Rho 0.1497441E+00 |GRAD(Rho)| 0.7619535E-14 GRAD(Rho)x 0.4087361E-14 GRAD(Rho)y -0.3205810E-14 GRAD(Rho)z 0.5574368E-14 Laplacian 0.6098625E+00 (-1/4)Del**2(Rho)) -0.1524656E+00 Diamond 0.1226717E+01 Metallicity 0.4771237E+01 Ellipticity 0.1588512E-01 Gb(Abramov) 0.2228853E+00 Vb(Abramov) -0.2933051E+00 Hb(Abramov) -0.7041972E-01 Ex_ueg -0.5872885E-01 Ec_ueg -0.8427137E-02 Delta_ex -0.6539973E-01 Delta_ec 0.1536185E-01 Delta_et -0.2041757E+00 Pxc 0.6969015E+01 Qxc -0.4257281E+01 3,-1 86 3 -1 0.436272 -2.496479 0.090663 Rho 0.4154552E-01 |GRAD(Rho)| 0.6821002E-13 GRAD(Rho)x -0.1916729E-13 GRAD(Rho)y -0.6471084E-13 GRAD(Rho)z -0.9885843E-14 Laplacian 0.1667663E+00 (-1/4)Del**2(Rho)) -0.4169157E-01 Diamond 0.7087931E-01 Metallicity 0.2059263E+01 Ellipticity 0.1453789E-01 Gb(Abramov) 0.4210337E-01 Vb(Abramov) -0.4251517E-01 Hb(Abramov) -0.4117975E-03 Ex_ueg -0.1062716E-01 Ec_ueg -0.1953168E-02 Delta_ex -0.1339031E-01 Delta_ec 0.5483964E-02 Delta_et -0.5513122E-01 Pxc 0.5440987E+01 Qxc -0.2441721E+01 3,-1 87 3 -1 1.902557 1.632394 0.162110 Rho 0.5051938E-01 |GRAD(Rho)| 0.1410483E-15 GRAD(Rho)x 0.1390515E-15 GRAD(Rho)y 0.5131961E-17 GRAD(Rho)z -0.2308620E-16 Laplacian 0.1903577E+00 (-1/4)Del**2(Rho)) -0.4758943E-01 Diamond 0.9713540E-01 Metallicity 0.2499229E+01 Ellipticity 0.1782690E-01 Gb(Abramov) 0.5154910E-01 Vb(Abramov) -0.5550878E-01 Hb(Abramov) -0.3959671E-02 Ex_ueg -0.1379312E-01 Ec_ueg -0.2443604E-02 Delta_ex -0.1567873E-01 Delta_ec 0.5616259E-02 Delta_et -0.5936601E-01 Pxc 0.5644581E+01 Qxc -0.2791669E+01 3,-1 88 3 +1 1.365415 2.514466 0.103687 Rho 0.2776259E-01 |GRAD(Rho)| 0.6089436E-16 GRAD(Rho)x 0.4732334E-16 GRAD(Rho)y 0.3748893E-16 GRAD(Rho)z -0.7950147E-17 Laplacian 0.1093970E+00 (-1/4)Del**2(Rho)) -0.2734925E-01 Diamond 0.1681321E-01 Metallicity 0.1603397E+01 Ellipticity -0.4783998E+01 Gb(Abramov) 0.2554145E-01 Vb(Abramov) -0.2373365E-01 Hb(Abramov) 0.1807799E-02 Ex_ueg -0.6208666E-02 Ec_ueg -0.1228787E-02 Delta_ex -0.7024495E-02 Delta_ec 0.1904177E-02 Delta_et -0.1723383E-01 Pxc 0.5052678E+01 Qxc -0.3688992E+01 3,+1 89 3 -1 1.133239 3.605190 -0.031886 Rho 0.1173679E+00 |GRAD(Rho)| 0.1237354E-13 GRAD(Rho)x 0.1228894E-13 GRAD(Rho)y 0.8108325E-15 GRAD(Rho)z 0.1195390E-14 Laplacian 0.4475389E+00 (-1/4)Del**2(Rho)) -0.1118847E+00 Diamond 0.6777587E+00 Metallicity 0.4332092E+01 Ellipticity 0.3643355E-01 Gb(Abramov) 0.1553723E+00 Vb(Abramov) -0.1988599E+00 Hb(Abramov) -0.4348758E-01 Ex_ueg -0.4244084E-01 Ec_ueg -0.6388649E-02 Delta_ex -0.4532646E-01 Delta_ec 0.1210269E-01 Delta_et -0.1550455E+00 Pxc 0.6643164E+01 Qxc -0.3745155E+01 3,-1 90 3 -1 0.030371 3.497872 -0.932109 Rho 0.2101679E+00 |GRAD(Rho)| 0.1566116E-15 GRAD(Rho)x 0.6911789E-17 GRAD(Rho)y 0.1532113E-15 GRAD(Rho)z 0.3171291E-16 Laplacian 0.8395784E+00 (-1/4)Del**2(Rho)) -0.2098946E+00 Diamond 0.2497133E+01 Metallicity 0.6097650E+01 Ellipticity 0.7389833E-02 Gb(Abramov) 0.3532404E+00 Vb(Abramov) -0.4965861E+00 Hb(Abramov) -0.1433458E+00 Ex_ueg -0.9228693E-01 Ec_ueg -0.1240133E-01 Delta_ex -0.9779182E-01 Delta_ec 0.1888341E-01 Delta_et -0.2583635E+00 Pxc 0.7441694E+01 Qxc -0.5178715E+01 3,-1 91 3 +1 0.746871 2.184917 1.471176 Rho 0.2055464E-01 |GRAD(Rho)| 0.4151022E-13 GRAD(Rho)x 0.5550617E-14 GRAD(Rho)y 0.8164076E-14 GRAD(Rho)z 0.4031919E-13 Laplacian 0.7329317E-01 (-1/4)Del**2(Rho)) -0.1832329E-01 Diamond 0.6285731E-02 Metallicity 0.1450105E+01 Ellipticity -0.2312372E+01 Gb(Abramov) 0.1664398E-01 Vb(Abramov) -0.1496466E-01 Hb(Abramov) 0.1679314E-02 Ex_ueg -0.4158451E-02 Ec_ueg -0.8676131E-03 Delta_ex -0.4181431E-02 Delta_ec 0.9826290E-03 Delta_et -0.8355568E-02 Pxc 0.4792979E+01 Qxc -0.4255351E+01 3,+1 92 3 +1 1.721510 2.939857 1.264315 Rho 0.1198803E-01 |GRAD(Rho)| 0.5164554E-16 GRAD(Rho)x 0.4564421E-16 GRAD(Rho)y -0.1380313E-16 GRAD(Rho)z -0.1983285E-16 Laplacian 0.5322353E-01 (-1/4)Del**2(Rho)) -0.1330588E-01 Diamond 0.1720101E-02 Metallicity 0.8129974E+00 Ellipticity -0.1178142E+01 Gb(Abramov) 0.1067353E-01 Vb(Abramov) -0.8041177E-02 Hb(Abramov) 0.2632353E-02 Ex_ueg -0.2026355E-02 Ec_ueg -0.4590165E-03 Delta_ex -0.2496943E-02 Delta_ec 0.4791995E-03 Delta_et -0.3755048E-02 Pxc 0.4414558E+01 Qxc -0.5210655E+01 3,+1 93 3 -1 0.284638 3.562240 1.077053 Rho 0.1114014E+00 |GRAD(Rho)| 0.9698960E-16 GRAD(Rho)x 0.2236506E-16 GRAD(Rho)y -0.7951437E-16 GRAD(Rho)z 0.5083553E-16 Laplacian 0.4510922E+00 (-1/4)Del**2(Rho)) -0.1127730E+00 Diamond 0.6299008E+00 Metallicity 0.3940023E+01 Ellipticity 0.2449303E-01 Gb(Abramov) 0.1492368E+00 Vb(Abramov) -0.1857005E+00 Hb(Abramov) -0.3646371E-01 Ex_ueg -0.3958881E-01 Ec_ueg -0.6020737E-02 Delta_ex -0.4495280E-01 Delta_ec 0.1203721E-01 Delta_et -0.1523012E+00 Pxc 0.6575410E+01 Qxc -0.3734486E+01 3,-1 94 3 +1 1.721063 -2.953123 1.259464 Rho 0.1148197E-01 |GRAD(Rho)| 0.3187485E-16 GRAD(Rho)x -0.5501371E-17 GRAD(Rho)y -0.1330743E-16 GRAD(Rho)z -0.2843682E-16 Laplacian 0.5258855E-01 (-1/4)Del**2(Rho)) -0.1314714E-01 Diamond 0.1745217E-02 Metallicity 0.7657419E+00 Ellipticity -0.1216728E+01 Gb(Abramov) 0.1044264E-01 Vb(Abramov) -0.7738151E-02 Hb(Abramov) 0.2704494E-02 Ex_ueg -0.1913111E-02 Ec_ueg -0.4357079E-03 Delta_ex -0.2482056E-02 Delta_ec 0.5521925E-03 Delta_et -0.4198491E-02 Pxc 0.4390810E+01 Qxc -0.4494910E+01 3,+1 95 3 -1 0.384315 -0.665496 -0.043771 Rho 0.1593559E+00 |GRAD(Rho)| 0.1563937E-14 GRAD(Rho)x -0.1314920E-14 GRAD(Rho)y -0.4163336E-15 GRAD(Rho)z -0.7372575E-15 Laplacian 0.3637393E+00 (-1/4)Del**2(Rho)) -0.9093483E-01 Diamond 0.8139204E+00 Metallicity 0.8873668E+01 Ellipticity 0.3395821E-02 Gb(Abramov) 0.1951108E+00 Vb(Abramov) -0.2992868E+00 Hb(Abramov) -0.1041760E+00 Ex_ueg -0.6380812E-01 Ec_ueg -0.9045092E-02 Delta_ex -0.3984507E-01 Delta_ec 0.9438532E-02 Delta_et -0.1275440E+00 Pxc 0.7054447E+01 Qxc -0.4221532E+01 3,-1 96 3 -1 -0.009878 0.002410 -1.180508 Rho 0.2043135E+00 |GRAD(Rho)| 0.6617721E-12 GRAD(Rho)x -0.3218752E-13 GRAD(Rho)y 0.5476582E-13 GRAD(Rho)z 0.6587161E-12 Laplacian 0.5939248E+00 (-1/4)Del**2(Rho)) -0.1484812E+00 Diamond 0.1695867E+01 Metallicity 0.8223246E+01 Ellipticity 0.2194051E-02 Gb(Abramov) 0.3024871E+00 Vb(Abramov) -0.4564929E+00 Hb(Abramov) -0.1540058E+00 Ex_ueg -0.8887528E-01 Ec_ueg -0.1200719E-01 Delta_ex -0.6860043E-01 Delta_ec 0.1332777E-01 Delta_et -0.1815247E+00 Pxc 0.7401837E+01 Qxc -0.5147178E+01 3,-1 97 3 -1 0.421404 2.478631 0.179715 Rho 0.5091225E-01 |GRAD(Rho)| 0.1387946E-15 GRAD(Rho)x 0.3488738E-16 GRAD(Rho)y -0.1306167E-15 GRAD(Rho)z 0.3140184E-16 Laplacian 0.1912512E+00 (-1/4)Del**2(Rho)) -0.4781280E-01 Diamond 0.9874952E-01 Metallicity 0.2519878E+01 Ellipticity 0.2152487E-01 Gb(Abramov) 0.5195560E-01 Vb(Abramov) -0.5609841E-01 Hb(Abramov) -0.4142802E-02 Ex_ueg -0.1393632E-01 Ec_ueg -0.2465362E-02 Delta_ex -0.1578843E-01 Delta_ec 0.5651669E-02 Delta_et -0.5986349E-01 Pxc 0.5652851E+01 Qxc -0.2793586E+01 3,-1 98 3 +1 0.575216 -2.512370 1.037923 Rho 0.2000806E-01 |GRAD(Rho)| 0.2413793E-14 GRAD(Rho)x 0.5759785E-15 GRAD(Rho)y 0.2317657E-14 GRAD(Rho)z -0.3508725E-15 Laplacian 0.7390643E-01 (-1/4)Del**2(Rho)) -0.1847661E-01 Diamond 0.7632441E-02 Metallicity 0.1374904E+01 Ellipticity -0.4960529E+01 Gb(Abramov) 0.1655167E-01 Vb(Abramov) -0.1462672E-01 Hb(Abramov) 0.1924941E-02 Ex_ueg -0.4011667E-02 Ec_ueg -0.8408208E-03 Delta_ex -0.4408550E-02 Delta_ec 0.1388976E-02 Delta_et -0.1155023E-01 Pxc 0.4771132E+01 Qxc -0.3173957E+01 3,+1 99 3 -1 0.769418 -2.720603 2.480630 Rho 0.1731467E+00 |GRAD(Rho)| 0.2691199E-12 GRAD(Rho)x 0.9586811E-13 GRAD(Rho)y 0.1998807E-12 GRAD(Rho)z 0.1525862E-12 Laplacian 0.6733388E+00 (-1/4)Del**2(Rho)) -0.1683347E+00 Diamond 0.1613805E+01 Metallicity 0.5504735E+01 Ellipticity 0.2317464E-01 Gb(Abramov) 0.2666628E+00 Vb(Abramov) -0.3649909E+00 Hb(Abramov) -0.9832809E-01 Ex_ueg -0.7127500E-01 Ec_ueg -0.9941350E-02 Delta_ex -0.7487092E-01 Delta_ec 0.1636460E-01 Delta_et -0.2215215E+00 Pxc 0.7169550E+01 Qxc -0.4575177E+01 3,-1 100 3 -1 0.962078 -1.665404 1.605439 Rho 0.2348184E-01 |GRAD(Rho)| 0.6012524E-12 GRAD(Rho)x -0.2460844E-12 GRAD(Rho)y -0.4897302E-12 GRAD(Rho)z 0.2472067E-12 Laplacian 0.8218964E-01 (-1/4)Del**2(Rho)) -0.2054741E-01 Diamond 0.1284308E-01 Metallicity 0.1614419E+01 Ellipticity 0.1171796E+00 Gb(Abramov) 0.1922696E-01 Vb(Abramov) -0.1790651E-01 Hb(Abramov) 0.1320449E-02 Ex_ueg -0.4966242E-02 Ec_ueg -0.1012585E-02 Delta_ex -0.5379127E-02 Delta_ec 0.2023208E-02 Delta_et -0.1741370E-01 Pxc 0.4904519E+01 Qxc -0.2658712E+01 3,-1 101 3 +3 1.540488 2.648843 1.125887 Rho 0.1146749E-01 |GRAD(Rho)| 0.4005238E-15 GRAD(Rho)x -0.1794955E-15 GRAD(Rho)y -0.3121520E-15 GRAD(Rho)z -0.1753905E-15 Laplacian 0.4983518E-01 (-1/4)Del**2(Rho)) -0.1245879E-01 Diamond 0.9393256E-03 Metallicity 0.8063516E+00 Ellipticity -0.5970103E+00 Gb(Abramov) 0.9980224E-02 Vb(Abramov) -0.7501654E-02 Hb(Abramov) 0.2478570E-02 Ex_ueg -0.1909895E-02 Ec_ueg -0.4350426E-03 Delta_ex -0.2132819E-02 Delta_ec 0.1332035E-03 Delta_et -0.1391779E-02 Pxc 0.4390134E+01 Qxc -0.1601174E+02 3,+3 102 3 -1 0.769039 2.756035 2.449901 Rho 0.1323782E+00 |GRAD(Rho)| 0.1092369E-15 GRAD(Rho)x -0.1124860E-16 GRAD(Rho)y 0.1073360E-15 GRAD(Rho)z -0.1688645E-16 Laplacian 0.5349424E+00 (-1/4)Del**2(Rho)) -0.1337356E+00 Diamond 0.9562972E+00 Metallicity 0.4429285E+01 Ellipticity 0.1702525E-01 Gb(Abramov) 0.1878826E+00 Vb(Abramov) -0.2420296E+00 Hb(Abramov) -0.5414698E-01 Ex_ueg -0.4982803E-01 Ec_ueg -0.7325198E-02 Delta_ex -0.5599894E-01 Delta_ec 0.1448381E-01 Delta_et -0.1901793E+00 Pxc 0.6802277E+01 Qxc -0.3866313E+01 3,-1 103 3 +3 1.518995 -2.645521 1.093486 Rho 0.1082081E-01 |GRAD(Rho)| 0.5434634E-16 GRAD(Rho)x -0.3462216E-16 GRAD(Rho)y 0.3573121E-16 GRAD(Rho)z -0.2186575E-16 Laplacian 0.4839380E-01 (-1/4)Del**2(Rho)) -0.1209845E-01 Diamond 0.8923290E-03 Metallicity 0.7538001E+00 Ellipticity -0.4551903E+00 Gb(Abramov) 0.9585603E-02 Vb(Abramov) -0.7072754E-02 Hb(Abramov) 0.2512848E-02 Ex_ueg -0.1767657E-02 Ec_ueg -0.4054107E-03 Delta_ex -0.2052767E-02 Delta_ec 0.1599541E-03 Delta_et -0.1547745E-02 Pxc 0.4360163E+01 Qxc -0.1283347E+02 3,+3 104 3 +1 2.450260 -0.006774 1.756495 Rho 0.4639312E-02 |GRAD(Rho)| 0.7928601E-17 GRAD(Rho)x -0.7375323E-17 GRAD(Rho)y 0.6898130E-18 GRAD(Rho)z -0.2826921E-17 Laplacian 0.1841948E-01 (-1/4)Del**2(Rho)) -0.4604869E-02 Diamond 0.4049767E-03 Metallicity 0.4827902E+00 Ellipticity -0.3974485E+01 Gb(Abramov) 0.3440443E-02 Vb(Abramov) -0.2276018E-02 Hb(Abramov) 0.1164425E-02 Ex_ueg -0.5714652E-03 Ec_ueg -0.1314241E-03 Delta_ex -0.9197225E-03 Delta_ec 0.6103377E-03 Delta_et -0.3228540E-02 Pxc 0.4348253E+01 Qxc -0.1506908E+01 3,+1 105 3 +1 1.181609 -2.629218 0.060537 Rho 0.2502777E-01 |GRAD(Rho)| 0.2118356E-15 GRAD(Rho)x -0.1600243E-15 GRAD(Rho)y -0.1362167E-15 GRAD(Rho)z -0.2667461E-16 Laplacian 0.9346684E-01 (-1/4)Del**2(Rho)) -0.2336671E-01 Diamond 0.1013108E-01 Metallicity 0.1578795E+01 Ellipticity -0.2210062E+01 Gb(Abramov) 0.2172635E-01 Vb(Abramov) -0.2008599E-01 Hb(Abramov) 0.1640362E-02 Ex_ueg -0.5406894E-02 Ec_ueg -0.1090112E-02 Delta_ex -0.5585815E-02 Delta_ec 0.1177131E-02 Delta_et -0.1048810E-01 Pxc 0.4959942E+01 Qxc -0.4745280E+01 3,+1 106 3 -1 1.323280 -2.262650 3.839879 Rho 0.2101234E+00 |GRAD(Rho)| 0.7035941E-15 GRAD(Rho)x -0.8731893E-16 GRAD(Rho)y 0.3570549E-15 GRAD(Rho)z -0.5999433E-15 Laplacian 0.7565511E+00 (-1/4)Del**2(Rho)) -0.1891378E+00 Diamond 0.2301826E+01 Metallicity 0.6764445E+01 Ellipticity 0.2143358E-02 Gb(Abramov) 0.3393272E+00 Vb(Abramov) -0.4895166E+00 Hb(Abramov) -0.1501894E+00 Ex_ueg -0.9226087E-01 Ec_ueg -0.1239833E-01 Delta_ex -0.8844802E-01 Delta_ec 0.1760946E-01 Delta_et -0.2431779E+00 Pxc 0.7441395E+01 Qxc -0.5022755E+01 3,-1 107 3 +3 1.778887 -0.000599 1.342298 Rho 0.3501974E-02 |GRAD(Rho)| 0.1970397E-15 GRAD(Rho)x -0.1905926E-15 GRAD(Rho)y 0.4579416E-16 GRAD(Rho)z -0.2005004E-16 Laplacian 0.1413508E-01 (-1/4)Del**2(Rho)) -0.3533770E-02 Diamond 0.8234358E-04 Metallicity 0.3937039E+00 Ellipticity -0.1232858E+00 Gb(Abramov) 0.2587723E-02 Vb(Abramov) -0.1641677E-02 Hb(Abramov) 0.9460469E-03 Ex_ueg -0.3927676E-03 Ec_ueg -0.8302745E-04 Delta_ex -0.4752246E-03 Delta_ec 0.1199401E-03 Delta_et -0.7197482E-03 Pxc 0.4730575E+01 Qxc -0.3962183E+01 3,+3 108 3 -1 1.331659 -0.914073 3.077354 Rho 0.1426243E+00 |GRAD(Rho)| 0.1139137E-11 GRAD(Rho)x 0.3374417E-12 GRAD(Rho)y 0.1082355E-11 GRAD(Rho)z 0.1107878E-12 Laplacian 0.5859700E+00 (-1/4)Del**2(Rho)) -0.1464925E+00 Diamond 0.1111733E+01 Metallicity 0.4578541E+01 Ellipticity 0.1523376E-01 Gb(Abramov) 0.2094487E+00 Vb(Abramov) -0.2724048E+00 Hb(Abramov) -0.6295616E-01 Ex_ueg -0.5503554E-01 Ec_ueg -0.7973050E-02 Delta_ex -0.6209169E-01 Delta_ec 0.1494020E-01 Delta_et -0.1972082E+00 Pxc 0.6902696E+01 Qxc -0.4156015E+01 3,-1 109 3 -1 1.987123 -1.987236 2.467005 Rho 0.1574707E+00 |GRAD(Rho)| 0.1856159E-11 GRAD(Rho)x 0.1614454E-11 GRAD(Rho)y -0.1374830E-12 GRAD(Rho)z -0.9055177E-12 Laplacian 0.6094831E+00 (-1/4)Del**2(Rho)) -0.1523708E+00 Diamond 0.1309392E+01 Metallicity 0.5191800E+01 Ellipticity 0.2422390E-01 Gb(Abramov) 0.2334269E+00 Vb(Abramov) -0.3144831E+00 Hb(Abramov) -0.8105616E-01 Ex_ueg -0.6280364E-01 Ec_ueg -0.8923451E-02 Delta_ex -0.6624224E-01 Delta_ec 0.1527753E-01 Delta_et -0.2047128E+00 Pxc 0.7038045E+01 Qxc -0.4335926E+01 3,-1 110 3 -1 1.914927 -1.612419 0.130139 Rho 0.5174896E-01 |GRAD(Rho)| 0.9806524E-16 GRAD(Rho)x -0.8669552E-16 GRAD(Rho)y 0.3149141E-16 GRAD(Rho)z 0.3330121E-16 Laplacian 0.1927935E+00 (-1/4)Del**2(Rho)) -0.4819837E-01 Diamond 0.1015435E+00 Metallicity 0.2568563E+01 Ellipticity 0.2061806E-01 Gb(Abramov) 0.5276567E-01 Vb(Abramov) -0.5733297E-01 Hb(Abramov) -0.4567299E-02 Ex_ueg -0.1424253E-01 Ec_ueg -0.2511776E-02 Delta_ex -0.1597183E-01 Delta_ec 0.5679395E-02 Delta_et -0.6040663E-01 Pxc 0.5670304E+01 Qxc -0.2812242E+01 3,-1 111 3 -1 2.909634 -1.980563 1.062147 Rho 0.9183520E-01 |GRAD(Rho)| 0.2751651E-15 GRAD(Rho)x 0.1966302E-16 GRAD(Rho)y 0.1781310E-16 GRAD(Rho)z -0.2738830E-15 Laplacian 0.3692082E+00 (-1/4)Del**2(Rho)) -0.9230204E-01 Diamond 0.4094089E+00 Metallicity 0.3488916E+01 Ellipticity 0.3217469E-01 Gb(Abramov) 0.1152070E+00 Vb(Abramov) -0.1381120E+00 Hb(Abramov) -0.2290499E-01 Ex_ueg -0.3060065E-01 Ec_ueg -0.4833171E-02 Delta_ex -0.3518367E-01 Delta_ec 0.1032007E-01 Delta_et -0.1258144E+00 Pxc 0.6331381E+01 Qxc -0.3409248E+01 3,-1 112 3 -1 2.590886 -2.785591 -0.055880 Rho 0.1558411E+00 |GRAD(Rho)| 0.4571408E-15 GRAD(Rho)x 0.2392563E-15 GRAD(Rho)y 0.3890659E-15 GRAD(Rho)z 0.1902097E-16 Laplacian 0.5967598E+00 (-1/4)Del**2(Rho)) -0.1491899E+00 Diamond 0.1271747E+01 Metallicity 0.5211348E+01 Ellipticity 0.3825844E-01 Gb(Abramov) 0.2290401E+00 Vb(Abramov) -0.3088902E+00 Hb(Abramov) -0.7985014E-01 Ex_ueg -0.6193853E-01 Ec_ueg -0.8818468E-02 Delta_ex -0.6474589E-01 Delta_ec 0.1509261E-01 Delta_et -0.2021895E+00 Pxc 0.7023729E+01 Qxc -0.4289908E+01 3,-1 113 3 -1 2.022443 1.996639 2.438399 Rho 0.1276736E+00 |GRAD(Rho)| 0.1119058E-15 GRAD(Rho)x 0.7895702E-16 GRAD(Rho)y -0.2934630E-16 GRAD(Rho)z -0.7367154E-16 Laplacian 0.5209283E+00 (-1/4)Del**2(Rho)) -0.1302321E+00 Diamond 0.8882019E+00 Metallicity 0.4282236E+01 Ellipticity 0.1522126E-01 Gb(Abramov) 0.1797688E+00 Vb(Abramov) -0.2293055E+00 Hb(Abramov) -0.4953671E-01 Ex_ueg -0.4748101E-01 Ec_ueg -0.7030022E-02 Delta_ex -0.5401962E-01 Delta_ec 0.1414955E-01 Delta_et -0.1845229E+00 Pxc 0.6754035E+01 Qxc -0.3817763E+01 3,-1 114 3 -1 0.941285 1.639124 1.629363 Rho 0.2510418E-01 |GRAD(Rho)| 0.3072964E-15 GRAD(Rho)x 0.2939849E-15 GRAD(Rho)y 0.8045887E-16 GRAD(Rho)z -0.3911937E-16 Laplacian 0.9797006E-01 (-1/4)Del**2(Rho)) -0.2449251E-01 Diamond 0.1985806E-01 Metallicity 0.1513897E+01 Ellipticity 0.4596529E-01 Gb(Abramov) 0.2250820E-01 Vb(Abramov) -0.2052389E-01 Hb(Abramov) 0.1984312E-02 Ex_ueg -0.5428915E-02 Ec_ueg -0.1093961E-02 Delta_ex -0.6852892E-02 Delta_ec 0.3006737E-02 Delta_et -0.2626021E-01 Pxc 0.4962623E+01 Qxc -0.2279179E+01 3,-1 115 3 -1 2.976470 1.766287 -0.962758 Rho 0.2088202E+00 |GRAD(Rho)| 0.3789152E-14 GRAD(Rho)x 0.7281976E-15 GRAD(Rho)y 0.7478691E-15 GRAD(Rho)z 0.3642540E-14 Laplacian 0.8397768E+00 (-1/4)Del**2(Rho)) -0.2099442E+00 Diamond 0.2472756E+01 Metallicity 0.6031195E+01 Ellipticity 0.4696124E-02 Gb(Abramov) 0.3509985E+00 Vb(Abramov) -0.4920528E+00 Hb(Abramov) -0.1410543E+00 Ex_ueg -0.9149871E-01 Ec_ueg -0.1231043E-01 Delta_ex -0.9761609E-01 Delta_ec 0.1885675E-01 Delta_et -0.2576518E+00 Pxc 0.7432616E+01 Qxc -0.5176719E+01 3,-1 116 3 -1 2.940361 2.001416 1.049184 Rho 0.1140935E+00 |GRAD(Rho)| 0.2877933E-15 GRAD(Rho)x -0.9568084E-17 GRAD(Rho)y 0.3011626E-16 GRAD(Rho)z 0.2860532E-15 Laplacian 0.4631367E+00 (-1/4)Del**2(Rho)) -0.1157842E+00 Diamond 0.6655925E+00 Metallicity 0.3993361E+01 Ellipticity 0.2165577E-01 Gb(Abramov) 0.1542508E+00 Vb(Abramov) -0.1927174E+00 Hb(Abramov) -0.3846661E-01 Ex_ueg -0.4086951E-01 Ec_ueg -0.6186422E-02 Delta_ex -0.4641596E-01 Delta_ec 0.1229102E-01 Delta_et -0.1561803E+00 Pxc 0.6606324E+01 Qxc -0.3776411E+01 3,-1 117 3 -1 3.205129 0.903927 0.161732 Rho 0.1357734E+00 |GRAD(Rho)| 0.3166309E-14 GRAD(Rho)x -0.1059899E-14 GRAD(Rho)y -0.2978032E-14 GRAD(Rho)z 0.1828981E-15 Laplacian 0.5571998E+00 (-1/4)Del**2(Rho)) -0.1393000E+00 Diamond 0.1007191E+01 Metallicity 0.4435677E+01 Ellipticity 0.6746366E-02 Gb(Abramov) 0.1958483E+00 Vb(Abramov) -0.2523966E+00 Hb(Abramov) -0.5654829E-01 Ex_ueg -0.5153923E-01 Ec_ueg -0.7539123E-02 Delta_ex -0.5846116E-01 Delta_ec 0.1459664E-01 Delta_et -0.1916946E+00 Pxc 0.6836237E+01 Qxc -0.4005111E+01 3,-1 118 3 -1 2.540155 2.804816 -0.049743 Rho 0.1378388E+00 |GRAD(Rho)| 0.8075824E-12 GRAD(Rho)x 0.7571576E-12 GRAD(Rho)y 0.2806895E-12 GRAD(Rho)z -0.1073135E-13 Laplacian 0.5252810E+00 (-1/4)Del**2(Rho)) -0.1313203E+00 Diamond 0.9681192E+00 Metallicity 0.4825113E+01 Ellipticity 0.4969586E-01 Gb(Abramov) 0.1931527E+00 Vb(Abramov) -0.2549851E+00 Hb(Abramov) -0.6183242E-01 Ex_ueg -0.5258726E-01 Ec_ueg -0.7669629E-02 Delta_ex -0.5532819E-01 Delta_ec 0.1373524E-01 Delta_et -0.1808576E+00 Pxc 0.6856558E+01 Qxc -0.4028192E+01 3,-1 119 3 -1 3.047506 -1.760727 -0.987079 Rho 0.2131950E+00 |GRAD(Rho)| 0.1649768E-15 GRAD(Rho)x 0.1111782E-15 GRAD(Rho)y 0.7964820E-16 GRAD(Rho)z -0.9226560E-16 Laplacian 0.8389186E+00 (-1/4)Del**2(Rho)) -0.2097296E+00 Diamond 0.2546037E+01 Metallicity 0.6249639E+01 Ellipticity 0.3973822E-02 Gb(Abramov) 0.3582755E+00 Vb(Abramov) -0.5068214E+00 Hb(Abramov) -0.1485459E+00 Ex_ueg -0.9406347E-01 Ec_ueg -0.1260587E-01 Delta_ex -0.9812378E-01 Delta_ec 0.1887668E-01 Delta_et -0.2588123E+00 Pxc 0.7461876E+01 Qxc -0.5198149E+01 3,-1 120 3 -1 3.209639 -0.881217 0.150672 Rho 0.1324602E+00 |GRAD(Rho)| 0.9217913E-12 GRAD(Rho)x -0.6678648E-12 GRAD(Rho)y -0.6239179E-12 GRAD(Rho)z -0.1199259E-12 Laplacian 0.5525549E+00 (-1/4)Del**2(Rho)) -0.1381387E+00 Diamond 0.9672051E+00 Metallicity 0.4292530E+01 Ellipticity 0.1120024E-01 Gb(Abramov) 0.1909199E+00 Vb(Abramov) -0.2437011E+00 Hb(Abramov) -0.5278119E-01 Ex_ueg -0.4986918E-01 Ec_ueg -0.7330355E-02 Delta_ex -0.5760066E-01 Delta_ec 0.1451109E-01 Delta_et -0.1897282E+00 Pxc 0.6803106E+01 Qxc -0.3969423E+01 3,-1 121 3 -1 3.989481 2.249166 0.017581 Rho 0.2066026E+00 |GRAD(Rho)| 0.1021637E-13 GRAD(Rho)x -0.1126486E-14 GRAD(Rho)y 0.5067507E-14 GRAD(Rho)z -0.8799185E-14 Laplacian 0.7707913E+00 (-1/4)Del**2(Rho)) -0.1926978E+00 Diamond 0.2289260E+01 Metallicity 0.6455093E+01 Ellipticity 0.2118013E-01 Gb(Abramov) 0.3357789E+00 Vb(Abramov) -0.4788601E+00 Hb(Abramov) -0.1430811E+00 Ex_ueg -0.9020542E-01 Ec_ueg -0.1216108E-01 Delta_ex -0.8966671E-01 Delta_ec 0.1792371E-01 Delta_et -0.2468419E+00 Pxc 0.7417552E+01 Qxc -0.5002688E+01 3,-1 122 3 -1 4.004352 -2.197052 0.073036 Rho 0.2074317E+00 |GRAD(Rho)| 0.4199798E-11 GRAD(Rho)x -0.3968679E-11 GRAD(Rho)y 0.1289358E-11 GRAD(Rho)z -0.4748148E-12 Laplacian 0.7738310E+00 (-1/4)Del**2(Rho)) -0.1934578E+00 Diamond 0.2309125E+01 Metallicity 0.6472800E+01 Ellipticity 0.1603052E-01 Gb(Abramov) 0.3376741E+00 Vb(Abramov) -0.4818904E+00 Hb(Abramov) -0.1442163E+00 Ex_ueg -0.9068843E-01 Ec_ueg -0.1221689E-01 Delta_ex -0.9011113E-01 Delta_ec 0.1797149E-01 Delta_et -0.2475626E+00 Pxc 0.7423203E+01 Qxc -0.5014117E+01 3,-1 123 3 -1 -3.022345 1.755585 -0.940328 Rho 0.2103197E+00 |GRAD(Rho)| 0.7920859E-16 GRAD(Rho)x 0.4943962E-16 GRAD(Rho)y -0.5897382E-16 GRAD(Rho)z 0.1875670E-16 Laplacian 0.8369210E+00 (-1/4)Del**2(Rho)) -0.2092302E+00 Diamond 0.2489827E+01 Metallicity 0.6124377E+01 Ellipticity 0.3812825E-02 Gb(Abramov) 0.3530543E+00 Vb(Abramov) -0.4968784E+00 Hb(Abramov) -0.1438241E+00 Ex_ueg -0.9237582E-01 Ec_ueg -0.1241158E-01 Delta_ex -0.9749052E-01 Delta_ec 0.1880207E-01 Delta_et -0.2571943E+00 Pxc 0.7442713E+01 Qxc -0.5185096E+01 3,-1 124 3 -1 -3.219886 1.564712 1.065352 Rho 0.1116706E+00 |GRAD(Rho)| 0.2617174E-14 GRAD(Rho)x -0.3196029E-15 GRAD(Rho)y 0.4510789E-15 GRAD(Rho)z -0.2558121E-14 Laplacian 0.4523353E+00 (-1/4)Del**2(Rho)) -0.1130838E+00 Diamond 0.6331363E+00 Metallicity 0.3945037E+01 Ellipticity 0.2174905E-01 Gb(Abramov) 0.1497425E+00 Vb(Abramov) -0.1864012E+00 Hb(Abramov) -0.3665870E-01 Ex_ueg -0.3971645E-01 Ec_ueg -0.6037285E-02 Delta_ex -0.4509751E-01 Delta_ec 0.1205474E-01 Delta_et -0.1525762E+00 Pxc 0.6578528E+01 Qxc -0.3741060E+01 3,-1 125 3 -1 -2.760575 -0.722139 2.437334 Rho 0.1464982E+00 |GRAD(Rho)| 0.3134910E-15 GRAD(Rho)x 0.2821907E-15 GRAD(Rho)y 0.4808437E-16 GRAD(Rho)z 0.1278003E-15 Laplacian 0.5895097E+00 (-1/4)Del**2(Rho)) -0.1473774E+00 Diamond 0.1176635E+01 Metallicity 0.4758933E+01 Ellipticity 0.2083890E-01 Gb(Abramov) 0.2151448E+00 Vb(Abramov) -0.2829122E+00 Hb(Abramov) -0.6776741E-01 Ex_ueg -0.5703765E-01 Ec_ueg -0.8219729E-02 Delta_ex -0.6310026E-01 Delta_ec 0.1532783E-01 Delta_et -0.2039949E+00 Pxc 0.6939115E+01 Qxc -0.4116713E+01 3,-1 126 3 -1 -0.875708 -3.331840 0.070659 Rho 0.1289045E+00 |GRAD(Rho)| 0.1727729E-11 GRAD(Rho)x -0.1597186E-11 GRAD(Rho)y 0.5967531E-12 GRAD(Rho)z 0.2791592E-12 Laplacian 0.5451950E+00 (-1/4)Del**2(Rho)) -0.1362988E+00 Diamond 0.9449535E+00 Metallicity 0.4157588E+01 Ellipticity 0.5496691E-02 Gb(Abramov) 0.1853115E+00 Vb(Abramov) -0.2343243E+00 Hb(Abramov) -0.4901277E-01 Ex_ueg -0.4809234E-01 Ec_ueg -0.7107109E-02 Delta_ex -0.5672193E-01 Delta_ec 0.1487538E-01 Delta_et -0.1944844E+00 Pxc 0.6766793E+01 Qxc -0.3813140E+01 3,-1 127 3 -1 0.375345 0.683049 -0.025518 Rho 0.1570232E+00 |GRAD(Rho)| 0.1681250E-15 GRAD(Rho)x -0.3469447E-17 GRAD(Rho)y 0.1214306E-15 GRAD(Rho)z 0.1162265E-15 Laplacian 0.3553520E+00 (-1/4)Del**2(Rho)) -0.8883801E-01 Diamond 0.7820805E+00 Metallicity 0.8862593E+01 Ellipticity 0.4744081E-02 Gb(Abramov) 0.1904479E+00 Vb(Abramov) -0.2920577E+00 Hb(Abramov) -0.1016099E+00 Ex_ueg -0.6256579E-01 Ec_ueg -0.8894607E-02 Delta_ex -0.3879383E-01 Delta_ec 0.9269502E-02 Delta_et -0.1250379E+00 Pxc 0.7034126E+01 Qxc -0.4185104E+01 3,-1 128 3 -1 1.187306 -3.620812 -0.085573 Rho 0.9691294E-01 |GRAD(Rho)| 0.1765397E-15 GRAD(Rho)x 0.1764404E-15 GRAD(Rho)y 0.5885185E-17 GRAD(Rho)z 0.6659797E-18 Laplacian 0.4005446E+00 (-1/4)Del**2(Rho)) -0.1001362E+00 Diamond 0.4973107E+00 Metallicity 0.3517752E+01 Ellipticity 0.2013694E-01 Gb(Abramov) 0.1254665E+00 Vb(Abramov) -0.1507968E+00 Hb(Abramov) -0.2533031E-01 Ex_ueg -0.3287714E-01 Ec_ueg -0.5138431E-02 Delta_ex -0.3906541E-01 Delta_ec 0.1180806E-01 Delta_et -0.1464115E+00 Pxc 0.6398284E+01 Qxc -0.3308367E+01 3,-1 129 3 -1 1.333870 0.871737 3.074593 Rho 0.1165661E+00 |GRAD(Rho)| 0.3394384E-15 GRAD(Rho)x 0.9853365E-16 GRAD(Rho)y -0.2973696E-15 GRAD(Rho)z 0.1306938E-15 Laplacian 0.5002247E+00 (-1/4)Del**2(Rho)) -0.1250562E+00 Diamond 0.7733475E+00 Metallicity 0.3831789E+01 Ellipticity 0.1476509E-01 Gb(Abramov) 0.1632356E+00 Vb(Abramov) -0.2014150E+00 Hb(Abramov) -0.3817942E-01 Ex_ueg -0.4205470E-01 Ec_ueg -0.6339059E-02 Delta_ex -0.5088711E-01 Delta_ec 0.1409711E-01 Delta_et -0.1812319E+00 Pxc 0.6634218E+01 Qxc -0.3609755E+01 3,-1 130 3 -1 1.342266 2.267902 3.838331 Rho 0.1856233E+00 |GRAD(Rho)| 0.1034928E-14 GRAD(Rho)x 0.1417459E-15 GRAD(Rho)y 0.2972069E-15 GRAD(Rho)z 0.9811488E-15 Laplacian 0.6978601E+00 (-1/4)Del**2(Rho)) -0.1744650E+00 Diamond 0.1833864E+01 Metallicity 0.5964386E+01 Ellipticity 0.2525034E-02 Gb(Abramov) 0.2897395E+00 Vb(Abramov) -0.4050139E+00 Hb(Abramov) -0.1152745E+00 Ex_ueg -0.7820391E-01 Ec_ueg -0.1076173E-01 Delta_ex -0.7908565E-01 Delta_ec 0.1685970E-01 Delta_et -0.2305297E+00 Pxc 0.7266852E+01 Qxc -0.4690810E+01 3,-1 131 3 -1 0.070878 -3.663248 -1.078804 Rho 0.1885540E+00 |GRAD(Rho)| 0.2774249E-16 GRAD(Rho)x 0.3284794E-17 GRAD(Rho)y -0.4275822E-17 GRAD(Rho)z 0.2721347E-16 Laplacian 0.7421990E+00 (-1/4)Del**2(Rho)) -0.1855498E+00 Diamond 0.1973193E+01 Metallicity 0.5756421E+01 Ellipticity 0.2397858E-02 Gb(Abramov) 0.3017169E+00 Vb(Abramov) -0.4178841E+00 Hb(Abramov) -0.1161672E+00 Ex_ueg -0.7985452E-01 Ec_ueg -0.1095572E-01 Delta_ex -0.8433943E-01 Delta_ec 0.1766972E-01 Delta_et -0.2413909E+00 Pxc 0.7288840E+01 Qxc -0.4773105E+01 3,-1 132 3 -1 -0.858528 3.266107 0.200142 Rho 0.1546904E+00 |GRAD(Rho)| 0.7726848E-14 GRAD(Rho)x -0.1780016E-14 GRAD(Rho)y -0.7513196E-14 GRAD(Rho)z 0.2960007E-15 Laplacian 0.6344353E+00 (-1/4)Del**2(Rho)) -0.1586088E+00 Diamond 0.1329153E+01 Metallicity 0.4841704E+01 Ellipticity 0.1813691E-01 Gb(Abramov) 0.2337287E+00 Vb(Abramov) -0.3088486E+00 Hb(Abramov) -0.7511989E-01 Ex_ueg -0.6132953E-01 Ec_ueg -0.8744442E-02 Delta_ex -0.6860359E-01 Delta_ec 0.1588910E-01 Delta_et -0.2122013E+00 Pxc 0.7013544E+01 Qxc -0.4317650E+01 3,-1 133 3 -1 -0.074128 4.595699 0.067217 Rho 0.2066130E+00 |GRAD(Rho)| 0.1050907E-14 GRAD(Rho)x 0.1017592E-14 GRAD(Rho)y 0.2592327E-15 GRAD(Rho)z -0.4136570E-16 Laplacian 0.7701136E+00 (-1/4)Del**2(Rho)) -0.1925284E+00 Diamond 0.2288154E+01 Metallicity 0.6461319E+01 Ellipticity 0.2010031E-01 Gb(Abramov) 0.3356835E+00 Vb(Abramov) -0.4788386E+00 Hb(Abramov) -0.1431551E+00 Ex_ueg -0.9021152E-01 Ec_ueg -0.1216178E-01 Delta_ex -0.8959403E-01 Delta_ec 0.1791660E-01 Delta_et -0.2467770E+00 Pxc 0.7417624E+01 Qxc -0.5000616E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 86 126 131 84 128 82 122 97 90 132 89 93 133 69 76 80 125 62 64 110 120 119 111 112 130 114 129 83 113 102 45 50 123 67 57 124 59 60 49 48 58 46 100 108 85 109 99 106 87 117 115 121 116 118 95 96 127 77 68 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 19 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 23 2.440801 1.969937 1.834291 2.227504 2.089649 1.854204 1.799229 2.369619 1.792659 1.902104 2.024670 2.045450 1.800742 2.635529 2.040360 2.006045 1.932936 1.968405 1.842412 2.363168 1.961977 1.787312 2.122241 1.911663 1.841468 2.658792 2.010046 1.957078 1.985462 1.970968 1.799863 2.392447 1.792722 2.038953 1.892869 2.044311 2.456512 1.843187 1.977457 2.125604 2.147756 1.857071 2.714983 1.938521 1.919111 1.907473 1.870220 1.794553 2.372759 1.952980 1.795113 1.800679 2.036424 1.960219 1.769339 1.652448 1.775661 1.762656 3.244065 2.443075 1.970099 1.834304 2.227715 2.089864 1.854211 1.799246 2.371301 1.792788 1.902514 2.025063 2.045812 1.800760 2.637309 2.040594 2.006232 1.933175 1.968621 1.842417 2.365088 1.962377 1.787362 2.122598 1.912042 1.841470 2.660356 2.010329 1.957287 1.985690 1.971202 1.799886 2.394463 1.792840 2.039219 1.893158 2.044683 2.458603 1.843218 1.977592 2.125837 2.148020 1.857078 2.716825 1.938913 1.919512 1.907923 1.870567 1.794561 2.374457 1.953324 1.795226 1.800698 2.036751 1.960647 1.769368 1.652453 1.775685 1.762681 3.262506 31 24 23 28 25 24 24 30 24 24 27 27 24 34 26 29 24 24 25 29 26 24 26 25 25 29 25 28 25 27 24 27 23 30 24 25 27 23 25 26 26 23 31 27 26 27 24 26 33 25 24 27 26 25 25 23 23 24 35 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 Ta O W Ta W Ta W O O Ta W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 1.9639 -0.9616 2.2554 2.0280 2.2672 2.0427 2.2351 -1.0487 -0.9637 1.9375 2.2706 2.2516 -1.0663 -0.9778 -1.0766 -1.0700 -1.0353 -0.9917 -0.9048 -1.0079 -0.9072 -1.0064 -0.9067 -1.0480 -0.9868 -1.0335 -1.0324 -0.9040 -1.0242 -0.9634 -1.0630 -1.0271 -1.0032 -1.0337 -1.0651 2.1315 -1.0661 -1.0619 -1.0370 -1.0631 -1.0637 -0.9684 -0.9638 -1.0502 2.1737 1.9366 2.1609 2.1573 2.1628 2.1464 2.1704 1.9248 1.9356 2.1803 2.1465 2.1603 1.9346 1.9390 1.9321 1.9344 1.9223 1.9236 1.9397 1.9205 1.9386 1.9214 1.9389 1.9172 1.9248 1.9230 1.9171 1.9397 1.9277 1.9351 1.9228 1.9281 1.9309 1.9265 1.9208 0.9138 1.9210 1.9228 1.9274 1.9229 1.9221 1.9377 1.9354 1.9244 6.1071 4.9985 6.1214 6.1078 6.1188 6.1030 6.1281 5.1027 5.0018 6.1161 6.1249 6.1231 5.1021 5.0097 5.1139 5.1060 5.0922 5.0411 4.9374 5.0620 4.9413 5.0596 4.9403 5.1081 5.0351 5.0891 5.0920 4.9363 5.0704 5.0020 5.1171 5.0718 5.0465 5.0797 5.1225 1.4295 5.1254 5.1154 5.0827 5.1167 5.1216 5.0035 5.0022 5.1048 2.7217 0.0264 3.4326 2.6719 3.4216 2.6727 3.4368 0.0212 0.0263 2.7322 3.4282 3.4351 0.0297 0.0291 0.0307 0.0296 0.0208 0.0270 0.0277 0.0253 0.0273 0.0254 0.0274 0.0227 0.0269 0.0214 0.0233 0.0280 0.0260 0.0263 0.0231 0.0272 0.0258 0.0275 0.0218 10.5252 0.0197 0.0237 0.0269 0.0236 0.0200 0.0271 0.0263 0.0210 14.0336 0.0000 14.0298 14.0349 14.0296 14.0352 14.0296 0.0000 0.0000 14.0340 14.0299 14.0299 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 Ta O W Ta W Ta W O O Ta W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.322790 -1.046363 2.473590 2.337478 2.476958 2.336975 2.470643 -1.183645 -1.054075 2.322598 2.465455 2.475872 -1.085575 -1.076265 -1.085420 -1.089159 -1.157901 -1.030892 -0.995856 -1.072648 -0.994945 -1.071279 -0.992755 -1.110731 -1.030825 -1.149897 -1.106424 -0.989062 -1.071184 -1.055291 -1.119478 -1.077608 -1.071238 -1.067244 -1.146801 2.275535 -1.217148 -1.116091 -1.075250 -1.117584 -1.203807 -1.053997 -1.054481 -1.186976 1.864438 -1.006194 1.945832 1.814896 1.954539 1.802131 1.955514 -1.173394 -1.011933 1.861867 1.904350 1.939785 -0.669988 -0.936816 -0.659273 -0.666741 -1.116983 -0.726442 -0.914857 -0.814810 -0.919025 -0.818801 -0.915697 -0.818492 -0.750752 -1.109200 -0.851664 -0.912169 -0.912877 -1.015940 -0.960704 -0.921729 -0.922023 -0.899653 -0.999491 1.822179 -1.209196 -0.955174 -0.913708 -0.961247 -1.195116 -1.013505 -1.014104 -1.177833 1.983489 -0.977314 2.054774 1.942648 2.058286 1.940427 2.061432 -1.134543 -0.982062 1.983571 2.030308 2.049244 -0.778880 -0.860101 -0.765638 -0.787088 -1.126392 -0.840124 -0.919203 -0.922494 -0.922118 -0.924871 -0.916780 -0.940792 -0.850878 -1.116714 -0.959227 -0.910436 -0.940213 -0.984493 -1.003426 -0.963808 -0.933130 -0.957750 -1.027898 1.767195 -1.191798 -0.993499 -0.966561 -1.001622 -1.179612 -0.970603 -0.982893 -1.138415 10.47534810 10.52152802 -43.66159781 46.11692306 -55.00960699 -31.24549116 0.33235326 -76.24917593 -24.92855805 131.25878292 -286.7669 350.5817 128.5002 -389.6578 -209.0688 -406.4116 Jun19-2024 21:16:44 Nodes: 1 Procs: 1 Jun19-2024 21:16:51 Nodes: 1 Procs: 1 0 Jun19-2024 21:16:59 Nodes: 1 Procs: 1 Jun19-2024 21:17:05 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:17:11 Nodes: 1 Procs: 1 Jun19-2024 21:17:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 21:17:18 Nodes: 1 Procs: 1 Jun19-2024 21:17:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 21:17:25 Nodes: 1 Procs: 5 *** (NO TITLE) *** -13 -14.55966228 -14.80447845 -14.87558063 -14.90577191 -14.91323191 -14.92347466 -14.92595761 -14.92974632 -14.93086678 -14.93282274 -14.93380519 -14.93494780 -14.93526784 -14.93555087 -14.93573789 -14.93561795 -14.93578551 -14.93579358 -14.93562302 -14.93542171 -14.93532876 -14.93535045 GEOMETRY CONVERGED