ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:55:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:56:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:56:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 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 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 06:56:01 Nodes: 1 Procs: 1 Apr23-2024 06:56:02 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:56:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 0.51 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 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 06:56:01 Nodes: 1 Procs: 1 Apr23-2024 06:56:02 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:56:04 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 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 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 06:56:01 Nodes: 1 Procs: 1 Apr23-2024 06:56:02 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Apr23-2024 06:56:05 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 06:56:07 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2172.8388609999993 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr23-2024 06:56:05 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr23-2024 06:56:04 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr23-2024 06:56:02 1 1 Tantalum TZP 4d t21.P ADF 2019 Apr23-2024 06:56:00 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr23-2024 06:55:59 1 1 Hydrogen TZP 1 1 -12.95610291 0.28827664 0.00100000 F 0.11134985 0.00066667 F 0.28827664 0.11134985 0.17413555 0.01000000 F 0.05351787 0.00666667 F Cartesian 2172.8388609999993 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0.3188747E+03 3,-3 20 3 -3 -1.217950 0.876488 -3.360300 Rho 0.3187031E+03 3,-3 21 3 -3 -1.157826 -1.446601 2.718186 Rho 0.3188115E+03 3,-3 22 3 -3 -1.431055 2.684017 -1.177336 Rho 0.3188083E+03 3,-3 23 3 -3 -0.198853 3.495435 -3.771359 Rho 0.3192529E+03 3,-3 24 3 -3 1.135161 3.131254 1.337256 Rho 0.3188914E+03 3,-3 25 3 -3 0.870114 -3.052589 -1.061443 Rho 0.3187902E+03 3,-3 26 3 -3 3.392890 -1.573816 1.337250 Rho 0.3189583E+03 3,-3 27 3 -3 4.139637 0.010510 -3.523574 Rho 0.3193666E+03 3,-3 28 3 -3 3.596030 1.743564 -1.408371 Rho 0.3190752E+03 3,-3 29 3 -3 -3.346603 1.510922 1.156897 Rho 0.3189528E+03 3,-3 30 3 -3 1.725416 -1.416651 3.606836 Rho 0.3190477E+03 3,-3 31 3 -3 1.568372 1.121438 -3.356964 Rho 0.3189749E+03 3,-3 32 3 -3 -1.459332 1.433382 3.437909 Rho 0.3190351E+03 3,-3 33 3 -3 -3.696086 -0.164835 3.603749 Rho 0.3192614E+03 3,-3 34 3 -3 -1.387985 3.591237 1.738451 Rho 0.3190374E+03 3,-3 35 3 -3 1.340453 -3.385987 1.551224 Rho 0.3189671E+03 3,-3 36 3 -3 1.402841 3.331139 -1.476532 Rho 0.3189841E+03 3,-3 37 3 -3 0.057451 -3.618714 4.034405 Rho 0.3193638E+03 3,-3 38 3 -3 -0.035161 2.217790 -2.577985 Rho 0.3882646E+07 3,-3 39 3 -3 -2.567327 -0.058510 2.266032 Rho 0.3882646E+07 3,-3 40 3 -3 2.802304 0.012595 2.438947 Rho 0.3882646E+07 3,-3 41 3 -3 -0.018822 0.004600 0.048063 Rho 0.2439620E+04 3,-3 42 3 -3 -1.613710 1.114214 -4.220673 Rho 0.4667140E+00 3,-3 43 3 -3 -4.269421 -1.695822 1.373130 Rho 0.4664191E+00 3,-3 44 3 -3 1.053570 -3.875068 -1.560584 Rho 0.4614113E+00 3,-3 45 3 -1 -2.957319 0.773908 1.677033 Rho 0.9950198E-01 |GRAD(Rho)| 0.1083879E-15 GRAD(Rho)x -0.7563665E-16 GRAD(Rho)y 0.7762888E-16 GRAD(Rho)z 0.8876905E-18 Laplacian 0.4146364E+00 (-1/4)Del**2(Rho)) -0.1036591E+00 Diamond 0.5363912E+00 Metallicity 0.3550847E+01 Ellipticity 0.2654000E-01 Gb(Abramov) 0.1304523E+00 Vb(Abramov) -0.1572456E+00 Hb(Abramov) -0.2679323E-01 Ex_ueg -0.3405341E-01 Ec_ueg -0.5294893E-02 Delta_ex -0.4077021E-01 Delta_ec 0.1230636E-01 Delta_et -0.1536047E+00 Pxc 0.6431369E+01 Qxc -0.3312939E+01 3,-1 46 3 +1 -2.038435 1.179609 1.182403 Rho 0.2486886E-01 |GRAD(Rho)| 0.2550618E-13 GRAD(Rho)x -0.2218551E-13 GRAD(Rho)y -0.1153608E-13 GRAD(Rho)z -0.5028679E-14 Laplacian 0.9468421E-01 (-1/4)Del**2(Rho)) -0.2367105E-01 Diamond 0.1350033E-01 Metallicity 0.1542039E+01 Ellipticity -0.1486107E+02 Gb(Abramov) 0.2186431E-01 Vb(Abramov) -0.2005758E-01 Hb(Abramov) 0.1806737E-02 Ex_ueg -0.5361169E-02 Ec_ueg -0.1082114E-02 Delta_ex -0.6012482E-02 Delta_ec 0.1842219E-02 Delta_et -0.1618521E-01 Pxc 0.4954350E+01 Qxc -0.3263717E+01 3,+1 47 3 -1 -1.867129 2.771674 -0.444122 Rho 0.1766183E+00 |GRAD(Rho)| 0.6377099E-15 GRAD(Rho)x -0.4157102E-15 GRAD(Rho)y -0.6724086E-16 GRAD(Rho)z 0.4788921E-15 Laplacian 0.7349913E+00 (-1/4)Del**2(Rho)) -0.1837478E+00 Diamond 0.1792717E+01 Metallicity 0.5212632E+01 Ellipticity 0.1389164E-01 Gb(Abramov) 0.2821335E+00 Vb(Abramov) -0.3805192E+00 Hb(Abramov) -0.9838569E-01 Ex_ueg -0.7318677E-01 Ec_ueg -0.1016872E-01 Delta_ex -0.8204366E-01 Delta_ec 0.1760805E-01 Delta_et -0.2383942E+00 Pxc 0.7197245E+01 Qxc -0.4659441E+01 3,-1 48 3 -1 -1.545718 1.893621 0.732686 Rho 0.3107018E-01 |GRAD(Rho)| 0.1538320E-15 GRAD(Rho)x -0.9265895E-16 GRAD(Rho)y 0.1186872E-15 GRAD(Rho)z -0.3149501E-16 Laplacian 0.1139434E+00 (-1/4)Del**2(Rho)) -0.2848584E-01 Diamond 0.2789142E-01 Metallicity 0.1857079E+01 Ellipticity 0.1078268E+00 Gb(Abramov) 0.2780731E-01 Vb(Abramov) -0.2712877E-01 Hb(Abramov) 0.6785389E-03 Ex_ueg -0.7214009E-02 Ec_ueg -0.1398939E-02 Delta_ex -0.8146077E-02 Delta_ec 0.3063333E-02 Delta_et -0.2842225E-01 Pxc 0.5156771E+01 Qxc -0.2659220E+01 3,-1 49 3 +1 -1.092273 2.249056 1.375961 Rho 0.2183578E-01 |GRAD(Rho)| 0.2075023E-16 GRAD(Rho)x -0.1267593E-16 GRAD(Rho)y -0.6868138E-17 GRAD(Rho)z -0.1492385E-16 Laplacian 0.7993766E-01 (-1/4)Del**2(Rho)) -0.1998441E-01 Diamond 0.8321883E-02 Metallicity 0.1470538E+01 Ellipticity -0.3221875E+01 Gb(Abramov) 0.1822092E-01 Vb(Abramov) -0.1645742E-01 Hb(Abramov) 0.1763497E-02 Ex_ueg -0.4507579E-02 Ec_ueg -0.9307596E-03 Delta_ex -0.4749539E-02 Delta_ec 0.1273568E-02 Delta_et -0.1089890E-01 Pxc 0.4842904E+01 Qxc -0.3729317E+01 3,+1 50 3 -1 -1.841721 3.251553 1.117648 Rho 0.1973661E+00 |GRAD(Rho)| 0.2705695E-15 GRAD(Rho)x -0.1371245E-15 GRAD(Rho)y -0.1581851E-15 GRAD(Rho)z -0.1714124E-15 Laplacian 0.7417107E+00 (-1/4)Del**2(Rho)) -0.1854277E+00 Diamond 0.2106053E+01 Metallicity 0.6215837E+01 Ellipticity 0.5288809E-01 Gb(Abramov) 0.3157165E+00 Vb(Abramov) -0.4460053E+00 Hb(Abramov) -0.1302888E+00 Ex_ueg -0.8486889E-01 Ec_ueg -0.1154195E-01 Delta_ex -0.8542628E-01 Delta_ec 0.1772424E-01 Delta_et -0.2440850E+00 Pxc 0.7353081E+01 Qxc -0.4819744E+01 3,-1 51 3 -1 -0.797097 1.875827 3.139464 Rho 0.1909281E+00 |GRAD(Rho)| 0.4665370E-15 GRAD(Rho)x -0.3552931E-15 GRAD(Rho)y -0.2858228E-15 GRAD(Rho)z -0.9863529E-16 Laplacian 0.7157895E+00 (-1/4)Del**2(Rho)) -0.1789474E+00 Diamond 0.1945464E+01 Metallicity 0.6094585E+01 Ellipticity 0.4834560E-01 Gb(Abramov) 0.3010666E+00 Vb(Abramov) -0.4231858E+00 Hb(Abramov) -0.1221192E+00 Ex_ueg -0.8119789E-01 Ec_ueg -0.1111323E-01 Delta_ex -0.8169554E-01 Delta_ec 0.1715995E-01 Delta_et -0.2352714E+00 Pxc 0.7306419E+01 Qxc -0.4760826E+01 3,-1 52 3 +1 -0.601132 1.547611 -0.507606 Rho 0.9486875E-02 |GRAD(Rho)| 0.1543178E-16 GRAD(Rho)x -0.1051334E-16 GRAD(Rho)y 0.1093919E-16 GRAD(Rho)z -0.2818447E-17 Laplacian 0.3921259E-01 (-1/4)Del**2(Rho)) -0.9803148E-02 Diamond 0.1290760E-02 Metallicity 0.7471243E+00 Ellipticity -0.1493744E+01 Gb(Abramov) 0.7756127E-02 Vb(Abramov) -0.5709106E-02 Hb(Abramov) 0.2047021E-02 Ex_ueg -0.1483255E-02 Ec_ueg -0.3448340E-03 Delta_ex -0.1872657E-02 Delta_ec 0.6160685E-03 Delta_et -0.4267515E-02 Pxc 0.4301361E+01 Qxc -0.3039690E+01 3,+1 53 3 +1 0.615334 1.771308 0.596664 Rho 0.8361633E-02 |GRAD(Rho)| 0.4553297E-17 GRAD(Rho)x 0.4227350E-17 GRAD(Rho)y 0.1141057E-17 GRAD(Rho)z -0.1249006E-17 Laplacian 0.3480431E-01 (-1/4)Del**2(Rho)) -0.8701078E-02 Diamond 0.8868860E-03 Metallicity 0.6820224E+00 Ellipticity -0.1357566E+01 Gb(Abramov) 0.6789773E-02 Vb(Abramov) -0.4878469E-02 Hb(Abramov) 0.1911304E-02 Ex_ueg -0.1253449E-02 Ec_ueg -0.2943276E-03 Delta_ex -0.1574283E-02 Delta_ec 0.4817996E-03 Delta_et -0.3275859E-02 Pxc 0.4258686E+01 Qxc -0.3267505E+01 3,+1 54 3 -1 -0.664596 1.521282 -3.012568 Rho 0.1399371E+00 |GRAD(Rho)| 0.1690289E-15 GRAD(Rho)x 0.5093040E-16 GRAD(Rho)y 0.1609227E-15 GRAD(Rho)z -0.8985326E-17 Laplacian 0.5602713E+00 (-1/4)Del**2(Rho)) -0.1400678E+00 Diamond 0.1088406E+01 Metallicity 0.4639124E+01 Ellipticity 0.1088739E+00 Gb(Abramov) 0.2016772E+00 Vb(Abramov) -0.2632866E+00 Hb(Abramov) -0.6160940E-01 Ex_ueg -0.5365728E-01 Ec_ueg -0.7802486E-02 Delta_ex -0.5963369E-01 Delta_ec 0.1531638E-01 Delta_et -0.2036319E+00 Pxc 0.6876948E+01 Qxc -0.3893458E+01 3,-1 55 3 -1 -0.375615 1.661671 1.913240 Rho 0.5062092E-01 |GRAD(Rho)| 0.9450676E-15 GRAD(Rho)x -0.5791744E-15 GRAD(Rho)y 0.4329609E-16 GRAD(Rho)z 0.7455436E-15 Laplacian 0.2025753E+00 (-1/4)Del**2(Rho)) -0.5064383E-01 Diamond 0.1027592E+00 Metallicity 0.2356369E+01 Ellipticity 0.5711660E-01 Gb(Abramov) 0.5365181E-01 Vb(Abramov) -0.5665980E-01 Hb(Abramov) -0.3007984E-02 Ex_ueg -0.1383009E-01 Ec_ueg -0.2449225E-02 Delta_ex -0.1665562E-01 Delta_ec 0.5909023E-02 Delta_et -0.6247309E-01 Pxc 0.5646723E+01 Qxc -0.2818676E+01 3,-1 56 3 -1 -0.769544 2.458254 -1.831903 Rho 0.1070080E+00 |GRAD(Rho)| 0.1309740E-15 GRAD(Rho)x 0.8595013E-16 GRAD(Rho)y 0.4487581E-16 GRAD(Rho)z -0.8805077E-16 Laplacian 0.4741583E+00 (-1/4)Del**2(Rho)) -0.1185396E+00 Diamond 0.6759720E+00 Metallicity 0.3505235E+01 Ellipticity 0.4691106E-01 Gb(Abramov) 0.1482779E+00 Vb(Abramov) -0.1780162E+00 Hb(Abramov) -0.2973831E-01 Ex_ueg -0.3752092E-01 Ec_ueg -0.5751494E-02 Delta_ex -0.4750964E-01 Delta_ec 0.1403028E-01 Delta_et -0.1779712E+00 Pxc 0.6523683E+01 Qxc -0.3386221E+01 3,-1 57 3 +1 2.228255 1.404086 -1.027987 Rho 0.1986326E-01 |GRAD(Rho)| 0.1986845E-16 GRAD(Rho)x 0.1298245E-16 GRAD(Rho)y 0.1486664E-16 GRAD(Rho)z -0.2279102E-17 Laplacian 0.7017239E-01 (-1/4)Del**2(Rho)) -0.1754310E-01 Diamond 0.5859389E-02 Metallicity 0.1430642E+01 Ellipticity -0.2423558E+01 Gb(Abramov) 0.1587838E-01 Vb(Abramov) -0.1421367E-01 Hb(Abramov) 0.1664716E-02 Ex_ueg -0.3973005E-02 Ec_ueg -0.8337384E-03 Delta_ex -0.3983798E-02 Delta_ec 0.9721351E-03 Delta_et -0.8186224E-02 Pxc 0.4765289E+01 Qxc -0.4097988E+01 3,+1 58 3 -1 -1.973106 0.723722 2.862881 Rho 0.7495038E-01 |GRAD(Rho)| 0.2557632E-15 GRAD(Rho)x 0.1842940E-15 GRAD(Rho)y 0.1647852E-15 GRAD(Rho)z 0.6554680E-16 Laplacian 0.3079838E+00 (-1/4)Del**2(Rho)) -0.7699596E-01 Diamond 0.2797154E+00 Metallicity 0.2981089E+01 Ellipticity 0.1162996E-01 Gb(Abramov) 0.8958595E-01 Vb(Abramov) -0.1021759E+00 Hb(Abramov) -0.1258999E-01 Ex_ueg -0.2333907E-01 Ec_ueg -0.3834574E-02 Delta_ex -0.2833936E-01 Delta_ec 0.9552397E-02 Delta_et -0.1118343E+00 Pxc 0.6086484E+01 Qxc -0.2966727E+01 3,-1 59 3 +1 -1.412691 0.889542 2.198647 Rho 0.2739803E-01 |GRAD(Rho)| 0.6049005E-16 GRAD(Rho)x -0.2369666E-16 GRAD(Rho)y 0.1525913E-16 GRAD(Rho)z 0.5352265E-16 Laplacian 0.1038464E+00 (-1/4)Del**2(Rho)) -0.2596161E-01 Diamond 0.1151040E-01 Metallicity 0.1652293E+01 Ellipticity -0.1908299E+01 Gb(Abramov) 0.2445710E-01 Vb(Abramov) -0.2295260E-01 Hb(Abramov) 0.1504504E-02 Ex_ueg -0.6100201E-02 Ec_ueg -0.1210193E-02 Delta_ex -0.6244492E-02 Delta_ec 0.1093330E-02 Delta_et -0.9977651E-02 Pxc 0.5040685E+01 Qxc -0.5711443E+01 3,+1 60 3 +1 -0.536559 -0.593591 1.593866 Rho 0.1022741E-01 |GRAD(Rho)| 0.8670266E-17 GRAD(Rho)x -0.1614145E-17 GRAD(Rho)y -0.8376161E-17 GRAD(Rho)z 0.1551764E-17 Laplacian 0.4307804E-01 (-1/4)Del**2(Rho)) -0.1076951E-01 Diamond 0.1501841E-02 Metallicity 0.7708442E+00 Ellipticity -0.1449654E+01 Gb(Abramov) 0.8563276E-02 Vb(Abramov) -0.6357041E-02 Hb(Abramov) 0.2206234E-02 Ex_ueg -0.1639605E-02 Ec_ueg -0.3783711E-03 Delta_ex -0.2071760E-02 Delta_ec 0.6326402E-03 Delta_et -0.4499708E-02 Pxc 0.4333325E+01 Qxc -0.3274784E+01 3,+1 61 3 -1 -0.121118 2.908296 -3.221152 Rho 0.2331419E+00 |GRAD(Rho)| 0.3779162E-13 GRAD(Rho)x 0.2716672E-14 GRAD(Rho)y -0.2808246E-13 GRAD(Rho)z 0.2514362E-13 Laplacian 0.8635523E+00 (-1/4)Del**2(Rho)) -0.2158881E+00 Diamond 0.2953080E+01 Metallicity 0.7047338E+01 Ellipticity 0.9410481E-02 Gb(Abramov) 0.3974981E+00 Vb(Abramov) -0.5791081E+00 Hb(Abramov) -0.1816100E+00 Ex_ueg -0.1059771E+00 Ec_ueg -0.1396632E-01 Delta_ex -0.1035692E+00 Delta_ec 0.1927636E-01 Delta_et -0.2668721E+00 Pxc 0.7588050E+01 Qxc -0.5372860E+01 3,-1 62 3 +1 0.366967 -1.723910 -0.526455 Rho 0.7215905E-02 |GRAD(Rho)| 0.1837312E-13 GRAD(Rho)x 0.1036863E-13 GRAD(Rho)y 0.5030292E-14 GRAD(Rho)z 0.1430941E-13 Laplacian 0.3224318E-01 (-1/4)Del**2(Rho)) -0.8060795E-02 Diamond 0.9646081E-03 Metallicity 0.5758729E+00 Ellipticity -0.1664582E+01 Gb(Abramov) 0.6147529E-02 Vb(Abramov) -0.4234263E-02 Hb(Abramov) 0.1913266E-02 Ex_ueg -0.1029847E-02 Ec_ueg -0.2434842E-03 Delta_ex -0.1571809E-02 Delta_ec 0.7435008E-03 Delta_et -0.4609639E-02 Pxc 0.4229627E+01 Qxc -0.2114065E+01 3,+1 63 3 +1 -1.986902 -0.670913 0.605142 Rho 0.6505912E-02 |GRAD(Rho)| 0.1828190E-15 GRAD(Rho)x -0.2529065E-16 GRAD(Rho)y 0.8635974E-16 GRAD(Rho)z 0.1591388E-15 Laplacian 0.2292193E-01 (-1/4)Del**2(Rho)) -0.5730484E-02 Diamond 0.5387705E-03 Metallicity 0.6816199E+00 Ellipticity -0.1936309E+01 Gb(Abramov) 0.4471324E-02 Vb(Abramov) -0.3212165E-02 Hb(Abramov) 0.1259159E-02 Ex_ueg -0.8970073E-03 Ec_ueg -0.2122831E-03 Delta_ex -0.1054486E-02 Delta_ec 0.4615435E-03 Delta_et -0.2813396E-02 Pxc 0.4225525E+01 Qxc -0.2284695E+01 3,+1 64 3 -1 -0.005764 -1.895682 -0.889811 Rho 0.8285587E-02 |GRAD(Rho)| 0.2985752E-17 GRAD(Rho)x 0.1084202E-17 GRAD(Rho)y -0.2639355E-17 GRAD(Rho)z 0.8792202E-18 Laplacian 0.3463505E-01 (-1/4)Del**2(Rho)) -0.8658762E-02 Diamond 0.2148908E-02 Metallicity 0.6749985E+00 Ellipticity 0.2666314E+00 Gb(Abramov) 0.6746616E-02 Vb(Abramov) -0.4834471E-02 Hb(Abramov) 0.1912145E-02 Ex_ueg -0.1238272E-02 Ec_ueg -0.2909344E-03 Delta_ex -0.2167816E-02 Delta_ec 0.1559288E-02 Delta_et -0.9675366E-02 Pxc 0.4256190E+01 Qxc -0.1390260E+01 3,-1 65 3 -1 0.375172 -0.354411 0.412117 Rho 0.1828279E+00 |GRAD(Rho)| 0.8322255E-16 GRAD(Rho)x 0.5788911E-16 GRAD(Rho)y -0.3601883E-16 GRAD(Rho)z 0.4772303E-16 Laplacian 0.5458024E+00 (-1/4)Del**2(Rho)) -0.1364506E+00 Diamond 0.1565529E+01 Metallicity 0.7435586E+01 Ellipticity 0.9622709E-02 Gb(Abramov) 0.2600654E+00 Vb(Abramov) -0.3836803E+00 Hb(Abramov) -0.1236148E+00 Ex_ueg -0.7663757E-01 Ec_ueg -0.1057715E-01 Delta_ex -0.6281971E-01 Delta_ec 0.1538587E-01 Delta_et -0.2165591E+00 Pxc 0.7245580E+01 Qxc -0.4082947E+01 3,-1 66 3 -1 0.379082 0.374613 -0.295081 Rho 0.1865244E+00 |GRAD(Rho)| 0.2264724E-14 GRAD(Rho)x -0.1455071E-14 GRAD(Rho)y -0.1227398E-14 GRAD(Rho)z 0.1226882E-14 Laplacian 0.5755136E+00 (-1/4)Del**2(Rho)) -0.1438784E+00 Diamond 0.1683858E+01 Metallicity 0.7290939E+01 Ellipticity 0.1125783E-01 Gb(Abramov) 0.2707537E+00 Vb(Abramov) -0.3976290E+00 Hb(Abramov) -0.1268753E+00 Ex_ueg -0.7871046E-01 Ec_ueg -0.1082132E-01 Delta_ex -0.6651226E-01 Delta_ec 0.1604973E-01 Delta_et -0.2263018E+00 Pxc 0.7273646E+01 Qxc -0.4144137E+01 3,-1 67 3 +1 0.710904 0.512367 1.826892 Rho 0.7702766E-02 |GRAD(Rho)| 0.1071250E-16 GRAD(Rho)x 0.4901967E-17 GRAD(Rho)y -0.9363426E-17 GRAD(Rho)z -0.1747774E-17 Laplacian 0.3105684E-01 (-1/4)Del**2(Rho)) -0.7764210E-02 Diamond 0.7146362E-03 Metallicity 0.6666026E+00 Ellipticity -0.1369045E+01 Gb(Abramov) 0.6038747E-02 Vb(Abramov) -0.4313284E-02 Hb(Abramov) 0.1725463E-02 Ex_ueg -0.1123520E-02 Ec_ueg -0.2650160E-03 Delta_ex -0.1379609E-02 Delta_ec 0.4363849E-03 Delta_et -0.2899593E-02 Pxc 0.4239441E+01 Qxc -0.3161451E+01 3,+1 68 3 -1 1.819504 -2.958943 0.844049 Rho 0.1177941E+00 |GRAD(Rho)| 0.8900071E-15 GRAD(Rho)x 0.4303402E-15 GRAD(Rho)y 0.2537914E-15 GRAD(Rho)z -0.7365527E-15 Laplacian 0.4513837E+00 (-1/4)Del**2(Rho)) -0.1128459E+00 Diamond 0.6945960E+00 Metallicity 0.4321221E+01 Ellipticity 0.6664351E-02 Gb(Abramov) 0.1565027E+00 Vb(Abramov) -0.2001594E+00 Hb(Abramov) -0.4365672E-01 Ex_ueg -0.4264647E-01 Ec_ueg -0.6415029E-02 Delta_ex -0.4586563E-01 Delta_ec 0.1239348E-01 Delta_et -0.1591867E+00 Pxc 0.6647899E+01 Qxc -0.3700786E+01 3,-1 69 3 -1 1.586123 -2.822052 -0.547110 Rho 0.1475422E+00 |GRAD(Rho)| 0.4429826E-15 GRAD(Rho)x 0.4366624E-15 GRAD(Rho)y 0.7379351E-16 GRAD(Rho)z -0.1067939E-16 Laplacian 0.5690187E+00 (-1/4)Del**2(Rho)) -0.1422547E+00 Diamond 0.1153914E+01 Metallicity 0.4989000E+01 Ellipticity 0.1322264E+00 Gb(Abramov) 0.2131212E+00 Vb(Abramov) -0.2839877E+00 Hb(Abramov) -0.7086653E-01 Ex_ueg -0.5758020E-01 Ec_ueg -0.8286362E-02 Delta_ex -0.6109869E-01 Delta_ec 0.1492297E-01 Delta_et -0.1991537E+00 Pxc 0.6948792E+01 Qxc -0.4094272E+01 3,-1 70 3 -1 1.629274 -1.671567 0.483705 Rho 0.5439969E-01 |GRAD(Rho)| 0.2077354E-15 GRAD(Rho)x -0.3849426E-16 GRAD(Rho)y 0.1831251E-15 GRAD(Rho)z 0.9020731E-16 Laplacian 0.2109905E+00 (-1/4)Del**2(Rho)) -0.5274764E-01 Diamond 0.1185822E+00 Metallicity 0.2550807E+01 Ellipticity 0.1959639E-01 Gb(Abramov) 0.5758993E-01 Vb(Abramov) -0.6243222E-01 Hb(Abramov) -0.4842293E-02 Ex_ueg -0.1522347E-01 Ec_ueg -0.2659478E-02 Delta_ex -0.1768835E-01 Delta_ec 0.6188595E-02 Delta_et -0.6666653E-01 Pxc 0.5724232E+01 Qxc -0.2858218E+01 3,-1 71 3 -1 2.597261 -1.820553 -0.687658 Rho 0.1302724E+00 |GRAD(Rho)| 0.2311426E-15 GRAD(Rho)x 0.1877025E-16 GRAD(Rho)y -0.2162577E-15 GRAD(Rho)z -0.7941781E-16 Laplacian 0.5497133E+00 (-1/4)Del**2(Rho)) -0.1374283E+00 Diamond 0.9579416E+00 Metallicity 0.4196601E+01 Ellipticity 0.3444751E-01 Gb(Abramov) 0.1877409E+00 Vb(Abramov) -0.2380534E+00 Hb(Abramov) -0.5031253E-01 Ex_ueg -0.4877399E-01 Ec_ueg -0.7192895E-02 Delta_ex -0.5725230E-01 Delta_ec 0.1481117E-01 Delta_et -0.1937217E+00 Pxc 0.6780858E+01 Qxc -0.3865482E+01 3,-1 72 3 +1 2.828192 -0.041813 0.009968 Rho 0.3907335E-02 |GRAD(Rho)| 0.9840544E-16 GRAD(Rho)x -0.9718657E-16 GRAD(Rho)y -0.2281941E-17 GRAD(Rho)z 0.1527069E-16 Laplacian 0.1550821E-01 (-1/4)Del**2(Rho)) -0.3877052E-02 Diamond 0.2078150E-03 Metallicity 0.4307110E+00 Ellipticity -0.1418212E+01 Gb(Abramov) 0.2863016E-02 Vb(Abramov) -0.1848980E-02 Hb(Abramov) 0.1014036E-02 Ex_ueg -0.4545265E-03 Ec_ueg -0.1001983E-03 Delta_ex -0.6689783E-03 Delta_ec 0.3688783E-03 Delta_et -0.1909236E-02 Pxc 0.4536269E+01 Qxc -0.1813548E+01 3,+1 73 3 +1 2.181918 -0.891903 1.408376 Rho 0.2584929E-01 |GRAD(Rho)| 0.3645288E-13 GRAD(Rho)x 0.2610526E-13 GRAD(Rho)y 0.1332732E-13 GRAD(Rho)z 0.2167279E-13 Laplacian 0.9880693E-01 (-1/4)Del**2(Rho)) -0.2470173E-01 Diamond 0.1072803E-01 Metallicity 0.1576063E+01 Ellipticity -0.2018083E+01 Gb(Abramov) 0.2295640E-01 Vb(Abramov) -0.2121107E-01 Hb(Abramov) 0.1745331E-02 Ex_ueg -0.5644817E-02 Ec_ueg -0.1131569E-02 Delta_ex -0.5909225E-02 Delta_ec 0.1156822E-02 Delta_et -0.1040312E-01 Pxc 0.4988487E+01 Qxc -0.5108154E+01 3,+1 74 3 +1 1.837838 1.846591 1.852207 Rho 0.1130338E-01 |GRAD(Rho)| 0.6333619E-16 GRAD(Rho)x 0.5279312E-16 GRAD(Rho)y -0.9958411E-17 GRAD(Rho)z -0.3354385E-16 Laplacian 0.5327836E-01 (-1/4)Del**2(Rho)) -0.1331959E-01 Diamond 0.1908622E-02 Metallicity 0.7363364E+00 Ellipticity -0.1258550E+01 Gb(Abramov) 0.1051434E-01 Vb(Abramov) -0.7709096E-02 Hb(Abramov) 0.2805247E-02 Ex_ueg -0.1873540E-02 Ec_ueg -0.4275069E-03 Delta_ex -0.2559753E-02 Delta_ec 0.6590224E-03 Delta_et -0.4895380E-02 Pxc 0.4382478E+01 Qxc -0.3884167E+01 3,+1 75 3 +1 1.773751 0.542374 0.600379 Rho 0.8097917E-02 |GRAD(Rho)| 0.2204295E-15 GRAD(Rho)x 0.2587076E-16 GRAD(Rho)y 0.1687493E-15 GRAD(Rho)z -0.1394400E-15 Laplacian 0.3260009E-01 (-1/4)Del**2(Rho)) -0.8150023E-02 Diamond 0.7961797E-03 Metallicity 0.6902662E+00 Ellipticity -0.1379931E+01 Gb(Abramov) 0.6370963E-02 Vb(Abramov) -0.4591903E-02 Hb(Abramov) 0.1779060E-02 Ex_ueg -0.1201018E-02 Ec_ueg -0.2825718E-03 Delta_ex -0.1463144E-02 Delta_ec 0.4521138E-03 Delta_et -0.3048131E-02 Pxc 0.4250310E+01 Qxc -0.3236230E+01 3,+1 76 3 +3 1.186072 1.133195 1.206173 Rho 0.4518974E-02 |GRAD(Rho)| 0.2927932E-12 GRAD(Rho)x -0.2927211E-12 GRAD(Rho)y -0.6127879E-14 GRAD(Rho)z 0.2163700E-14 Laplacian 0.1796625E-01 (-1/4)Del**2(Rho)) -0.4491562E-02 Diamond 0.1173995E-03 Metallicity 0.4737569E+00 Ellipticity -0.1998151E+00 Gb(Abramov) 0.3349026E-02 Vb(Abramov) -0.2206490E-02 Hb(Abramov) 0.1142536E-02 Ex_ueg -0.5517871E-03 Ec_ueg -0.1262714E-03 Delta_ex -0.6122553E-03 Delta_ec 0.9461341E-04 Delta_et -0.6908013E-03 Pxc 0.4369850E+01 Qxc -0.6471126E+01 3,+3 77 3 -1 2.852301 -0.468667 -1.809545 Rho 0.1604112E+00 |GRAD(Rho)| 0.2334173E-12 GRAD(Rho)x 0.2345314E-13 GRAD(Rho)y 0.1919941E-12 GRAD(Rho)z -0.1306594E-12 Laplacian 0.6873329E+00 (-1/4)Del**2(Rho)) -0.1718332E+00 Diamond 0.1498666E+01 Metallicity 0.4747925E+01 Ellipticity 0.2644132E-01 Gb(Abramov) 0.2505307E+00 Vb(Abramov) -0.3292282E+00 Hb(Abramov) -0.7869747E-01 Ex_ueg -0.6437215E-01 Ec_ueg -0.9113278E-02 Delta_ex -0.7494496E-01 Delta_ec 0.1696720E-01 Delta_et -0.2274358E+00 Pxc 0.7063556E+01 Qxc -0.4417050E+01 3,-1 78 3 +3 2.584272 -0.023676 0.019625 Rho 0.3869977E-02 |GRAD(Rho)| 0.5511977E-17 GRAD(Rho)x -0.2209663E-17 GRAD(Rho)y 0.5026150E-17 GRAD(Rho)z -0.4869196E-18 Laplacian 0.1554380E-01 (-1/4)Del**2(Rho)) -0.3885951E-02 Diamond 0.1465390E-03 Metallicity 0.4228989E+00 Ellipticity -0.5597936E+00 Gb(Abramov) 0.2864528E-02 Vb(Abramov) -0.1843105E-02 Hb(Abramov) 0.1021423E-02 Ex_ueg -0.4487415E-03 Ec_ueg -0.9861221E-04 Delta_ex -0.5920033E-03 Delta_ec 0.2318964E-03 Delta_et -0.1272150E-02 Pxc 0.4550568E+01 Qxc -0.2552879E+01 3,+3 79 3 -1 3.534826 0.134865 3.031415 Rho 0.2297453E+00 |GRAD(Rho)| 0.6339370E-10 GRAD(Rho)x 0.4885440E-10 GRAD(Rho)y 0.8140823E-11 GRAD(Rho)z 0.3956938E-10 Laplacian 0.8406450E+00 (-1/4)Del**2(Rho)) -0.2101612E+00 Diamond 0.2811605E+01 Metallicity 0.7064447E+01 Ellipticity 0.2608561E-02 Gb(Abramov) 0.3875530E+00 Vb(Abramov) -0.5649447E+00 Hb(Abramov) -0.1773917E+00 Ex_ueg -0.1039235E+00 Ec_ueg -0.1373311E-01 Delta_ex -0.1003655E+00 Delta_ec 0.1871626E-01 Delta_et -0.2584105E+00 Pxc 0.7567367E+01 Qxc -0.5362476E+01 3,-1 80 3 -1 3.577096 0.175733 -2.989491 Rho 0.2485776E+00 |GRAD(Rho)| 0.6389294E-14 GRAD(Rho)x -0.2496159E-14 GRAD(Rho)y -0.3458578E-14 GRAD(Rho)z 0.4757154E-14 Laplacian 0.9009686E+00 (-1/4)Del**2(Rho)) -0.2252422E+00 Diamond 0.3311178E+01 Metallicity 0.7516348E+01 Ellipticity 0.3575960E-02 Gb(Abramov) 0.4323278E+00 Vb(Abramov) -0.6394135E+00 Hb(Abramov) -0.2070857E+00 Ex_ueg -0.1154342E+00 Ec_ueg -0.1503407E-01 Delta_ex -0.1097949E+00 Delta_ec 0.1957842E-01 Delta_et -0.2709345E+00 Pxc 0.7678171E+01 Qxc -0.5607954E+01 3,-1 81 3 -1 1.842311 -0.429241 1.661610 Rho 0.3445627E-01 |GRAD(Rho)| 0.1037458E-15 GRAD(Rho)x 0.8349458E-16 GRAD(Rho)y 0.1637008E-16 GRAD(Rho)z 0.5936219E-16 Laplacian 0.1360591E+00 (-1/4)Del**2(Rho)) -0.3401476E-01 Diamond 0.4322659E-01 Metallicity 0.1847848E+01 Ellipticity 0.5502133E-01 Gb(Abramov) 0.3315220E-01 Vb(Abramov) -0.3228963E-01 Hb(Abramov) 0.8625694E-03 Ex_ueg -0.8280874E-02 Ec_ueg -0.1575675E-02 Delta_ex -0.1032723E-01 Delta_ec 0.4272993E-02 Delta_et -0.4078177E-01 Pxc 0.5255444E+01 Qxc -0.2416862E+01 3,-1 82 3 -1 3.270229 1.110591 -1.842180 Rho 0.2036342E+00 |GRAD(Rho)| 0.1080876E-11 GRAD(Rho)x -0.3807043E-12 GRAD(Rho)y -0.8166557E-12 GRAD(Rho)z -0.5970189E-12 Laplacian 0.7620941E+00 (-1/4)Del**2(Rho)) -0.1905235E+00 Diamond 0.2245241E+01 Metallicity 0.6373176E+01 Ellipticity 0.5563176E-01 Gb(Abramov) 0.3293890E+00 Vb(Abramov) -0.4682545E+00 Hb(Abramov) -0.1388655E+00 Ex_ueg -0.8848157E-01 Ec_ueg -0.1196159E-01 Delta_ex -0.8846525E-01 Delta_ec 0.1803902E-01 Delta_et -0.2490286E+00 Pxc 0.7397142E+01 Qxc -0.4904104E+01 3,-1 83 3 -1 -3.048611 -0.717893 1.635489 Rho 0.1423396E+00 |GRAD(Rho)| 0.1031231E-13 GRAD(Rho)x -0.5790941E-14 GRAD(Rho)y 0.7363224E-14 GRAD(Rho)z -0.4311818E-14 Laplacian 0.5635757E+00 (-1/4)Del**2(Rho)) -0.1408939E+00 Diamond 0.1119852E+01 Metallicity 0.4744647E+01 Ellipticity 0.1092755E+00 Gb(Abramov) 0.2053446E+00 Vb(Abramov) -0.2697953E+00 Hb(Abramov) -0.6445068E-01 Ex_ueg -0.5488910E-01 Ec_ueg -0.7954957E-02 Delta_ex -0.6025752E-01 Delta_ec 0.1539038E-01 Delta_et -0.2052737E+00 Pxc 0.6899987E+01 Qxc -0.3915273E+01 3,-1 84 3 +1 -0.708064 0.529886 -1.835324 Rho 0.5773269E-02 |GRAD(Rho)| 0.5737928E-17 GRAD(Rho)x -0.1009317E-17 GRAD(Rho)y -0.4798515E-17 GRAD(Rho)z 0.2979824E-17 Laplacian 0.2205769E-01 (-1/4)Del**2(Rho)) -0.5514421E-02 Diamond 0.4363859E-03 Metallicity 0.5804385E+00 Ellipticity -0.1593091E+01 Gb(Abramov) 0.4209745E-02 Vb(Abramov) -0.2905068E-02 Hb(Abramov) 0.1304677E-02 Ex_ueg -0.7649167E-03 Ec_ueg -0.1803400E-03 Delta_ex -0.9839542E-03 Delta_ec 0.4376161E-03 Delta_et -0.2583310E-02 Pxc 0.4241525E+01 Qxc -0.2248441E+01 3,+1 85 3 +1 1.641363 -0.542824 -0.534799 Rho 0.9249984E-02 |GRAD(Rho)| 0.2135463E-16 GRAD(Rho)x 0.1521625E-16 GRAD(Rho)y -0.1472726E-16 GRAD(Rho)z -0.2755732E-17 Laplacian 0.3976557E-01 (-1/4)Del**2(Rho)) -0.9941393E-02 Diamond 0.1222687E-02 Metallicity 0.7063298E+00 Ellipticity -0.1410424E+01 Gb(Abramov) 0.7797912E-02 Vb(Abramov) -0.5654432E-02 Hb(Abramov) 0.2143481E-02 Ex_ueg -0.1434079E-02 Ec_ueg -0.3341552E-03 Delta_ex -0.1869938E-02 Delta_ec 0.5941337E-03 Delta_et -0.4110060E-02 Pxc 0.4291655E+01 Qxc -0.3147335E+01 3,+1 86 3 +1 0.917465 2.079023 -1.387017 Rho 0.2741286E-01 |GRAD(Rho)| 0.1998642E-16 GRAD(Rho)x 0.1569117E-16 GRAD(Rho)y 0.4851150E-17 GRAD(Rho)z 0.1138905E-16 Laplacian 0.1043284E+00 (-1/4)Del**2(Rho)) -0.2608211E-01 Diamond 0.1320398E-01 Metallicity 0.1646143E+01 Ellipticity -0.2422787E+01 Gb(Abramov) 0.2454389E-01 Vb(Abramov) -0.2300566E-01 Hb(Abramov) 0.1538221E-02 Ex_ueg -0.6104603E-02 Ec_ueg -0.1210949E-02 Delta_ex -0.6431142E-02 Delta_ec 0.1378178E-02 Delta_et -0.1250469E-01 Pxc 0.5041175E+01 Qxc -0.4666410E+01 3,+1 87 3 -1 1.893868 0.633247 -1.562275 Rho 0.3344393E-01 |GRAD(Rho)| 0.5167567E-16 GRAD(Rho)x 0.4071507E-16 GRAD(Rho)y -0.4754105E-17 GRAD(Rho)z -0.3146516E-16 Laplacian 0.1249939E+00 (-1/4)Del**2(Rho)) -0.3124848E-01 Diamond 0.3463829E-01 Metallicity 0.1913903E+01 Ellipticity 0.1072941E+00 Gb(Abramov) 0.3080008E-01 Vb(Abramov) -0.3035168E-01 Hb(Abramov) 0.4484017E-03 Ex_ueg -0.7958078E-02 Ec_ueg -0.1522579E-02 Delta_ex -0.9161620E-02 Delta_ec 0.3466207E-02 Delta_et -0.3280644E-01 Pxc 0.5226708E+01 Qxc -0.2643126E+01 3,-1 88 3 -1 1.636859 1.821330 -0.398109 Rho 0.3921264E-01 |GRAD(Rho)| 0.9902332E-13 GRAD(Rho)x -0.5712791E-13 GRAD(Rho)y -0.7439719E-13 GRAD(Rho)z -0.3173448E-13 Laplacian 0.1483951E+00 (-1/4)Del**2(Rho)) -0.3709877E-01 Diamond 0.5170970E-01 Metallicity 0.2101698E+01 Ellipticity 0.1368318E+00 Gb(Abramov) 0.3772759E-01 Vb(Abramov) -0.3835640E-01 Hb(Abramov) -0.6288128E-03 Ex_ueg -0.9839049E-02 Ec_ueg -0.1827897E-02 Delta_ex -0.1135595E-01 Delta_ec 0.4179088E-02 Delta_et -0.4128524E-01 Pxc 0.5382715E+01 Qxc -0.2717327E+01 3,-1 89 3 -1 1.710910 2.954592 0.722766 Rho 0.1750877E+00 |GRAD(Rho)| 0.1381521E-08 GRAD(Rho)x 0.9289072E-09 GRAD(Rho)y -0.2328701E-09 GRAD(Rho)z -0.9957424E-09 Laplacian 0.7277206E+00 (-1/4)Del**2(Rho)) -0.1819302E+00 Diamond 0.1770523E+01 Metallicity 0.5188889E+01 Ellipticity 0.2625343E-01 Gb(Abramov) 0.2786227E+00 Vb(Abramov) -0.3753152E+00 Hb(Abramov) -0.9669251E-01 Ex_ueg -0.7234232E-01 Ec_ueg -0.1006839E-01 Delta_ex -0.8116778E-01 Delta_ec 0.1767642E-01 Delta_et -0.2396925E+00 Pxc 0.7185095E+01 Qxc -0.4591866E+01 3,-1 90 3 -1 3.099983 -0.825668 1.851028 Rho 0.1161084E+00 |GRAD(Rho)| 0.6503789E-14 GRAD(Rho)x -0.3577115E-14 GRAD(Rho)y -0.5408312E-14 GRAD(Rho)z -0.5036661E-15 Laplacian 0.4733128E+00 (-1/4)Del**2(Rho)) -0.1183282E+00 Diamond 0.7315540E+00 Metallicity 0.4023192E+01 Ellipticity 0.1005640E-01 Gb(Abramov) 0.1582283E+00 Vb(Abramov) -0.1981284E+00 Hb(Abramov) -0.3990011E-01 Ex_ueg -0.4183467E-01 Ec_ueg -0.6310772E-02 Delta_ex -0.4815070E-01 Delta_ec 0.1343236E-01 Delta_et -0.1726814E+00 Pxc 0.6629090E+01 Qxc -0.3584678E+01 3,-1 91 3 -1 -2.887332 2.140638 0.805584 Rho 0.1841551E+00 |GRAD(Rho)| 0.6726782E-13 GRAD(Rho)x 0.3205059E-13 GRAD(Rho)y 0.5255909E-13 GRAD(Rho)z -0.2711571E-13 Laplacian 0.7068353E+00 (-1/4)Del**2(Rho)) -0.1767088E+00 Diamond 0.1835458E+01 Metallicity 0.5811228E+01 Ellipticity 0.3603262E-01 Gb(Abramov) 0.2889551E+00 Vb(Abramov) -0.4012013E+00 Hb(Abramov) -0.1122463E+00 Ex_ueg -0.7738024E-01 Ec_ueg -0.1066473E-01 Delta_ex -0.7990943E-01 Delta_ec 0.1705353E-01 Delta_et -0.2328117E+00 Pxc 0.7255716E+01 Qxc -0.4685798E+01 3,-1 92 3 -1 -3.019767 3.541190 0.204901 Rho 0.2471581E+00 |GRAD(Rho)| 0.2622002E-15 GRAD(Rho)x -0.2608590E-15 GRAD(Rho)y 0.2569559E-16 GRAD(Rho)z 0.6423898E-17 Laplacian 0.8930424E+00 (-1/4)Del**2(Rho)) -0.2232606E+00 Diamond 0.3260716E+01 Metallicity 0.7511025E+01 Ellipticity 0.5743194E-02 Gb(Abramov) 0.4283264E+00 Vb(Abramov) -0.6333922E+00 Hb(Abramov) -0.2050658E+00 Ex_ueg -0.1145561E+00 Ec_ueg -0.1493534E-01 Delta_ex -0.1086718E+00 Delta_ec 0.1945095E-01 Delta_et -0.2691873E+00 Pxc 0.7670139E+01 Qxc -0.5586968E+01 3,-1 93 3 -1 -1.083850 0.133125 -2.039989 Rho 0.6611754E-02 |GRAD(Rho)| 0.7947520E-15 GRAD(Rho)x 0.4684878E-15 GRAD(Rho)y 0.6049114E-15 GRAD(Rho)z 0.2150167E-15 Laplacian 0.2675454E-01 (-1/4)Del**2(Rho)) -0.6688635E-02 Diamond 0.1239213E-02 Metallicity 0.5998972E+00 Ellipticity 0.2927424E+00 Gb(Abramov) 0.5127839E-02 Vb(Abramov) -0.3567043E-02 Hb(Abramov) 0.1560796E-02 Ex_ueg -0.9165173E-03 Ec_ueg -0.2169192E-03 Delta_ex -0.1616951E-02 Delta_ec 0.1220037E-02 Delta_et -0.7057709E-02 Pxc 0.4225155E+01 Qxc -0.1325330E+01 3,-1 94 3 -1 -1.622764 0.448973 1.633167 Rho 0.4676924E-01 |GRAD(Rho)| 0.8770764E-16 GRAD(Rho)x 0.6448038E-16 GRAD(Rho)y 0.3526198E-16 GRAD(Rho)z -0.4786964E-16 Laplacian 0.1837661E+00 (-1/4)Del**2(Rho)) -0.4594154E-01 Diamond 0.8829521E-01 Metallicity 0.2276573E+01 Ellipticity 0.1382029E-01 Gb(Abramov) 0.4805923E-01 Vb(Abramov) -0.5017693E-01 Hb(Abramov) -0.2117698E-02 Ex_ueg -0.1244511E-01 Ec_ueg -0.2237083E-02 Delta_ex -0.1502656E-01 Delta_ec 0.5749557E-02 Delta_et -0.5963650E-01 Pxc 0.5563098E+01 Qxc -0.2613516E+01 3,-1 95 3 -1 -0.426609 -0.309526 -0.279205 Rho 0.2337372E+00 |GRAD(Rho)| 0.2620408E-12 GRAD(Rho)x 0.1744204E-12 GRAD(Rho)y 0.1348373E-12 GRAD(Rho)z 0.1416397E-12 Laplacian 0.1101048E+01 (-1/4)Del**2(Rho)) -0.2752621E+00 Diamond 0.3881859E+01 Metallicity 0.5550771E+01 Ellipticity 0.8592323E-02 Gb(Abramov) 0.4381608E+00 Vb(Abramov) -0.6010596E+00 Hb(Abramov) -0.1628988E+00 Ex_ueg -0.1063381E+00 Ec_ueg -0.1400726E-01 Delta_ex -0.1327199E+00 Delta_ec 0.2559361E-01 Delta_et -0.3587763E+00 Pxc 0.7591642E+01 Qxc -0.5185665E+01 3,-1 96 3 -1 -0.305471 0.403749 0.465658 Rho 0.1835692E+00 |GRAD(Rho)| 0.1249871E-15 GRAD(Rho)x 0.1201726E-15 GRAD(Rho)y -0.1979956E-16 GRAD(Rho)z 0.2807649E-16 Laplacian 0.5533322E+00 (-1/4)Del**2(Rho)) -0.1383330E+00 Diamond 0.1589108E+01 Metallicity 0.7384033E+01 Ellipticity 0.1077255E-01 Gb(Abramov) 0.2624647E+00 Vb(Abramov) -0.3865963E+00 Hb(Abramov) -0.1241316E+00 Ex_ueg -0.7705216E-01 Ec_ueg -0.1062605E-01 Delta_ex -0.6370567E-01 Delta_ec 0.1550451E-01 Delta_et -0.2181519E+00 Pxc 0.7251250E+01 Qxc -0.4108848E+01 3,-1 97 3 -1 0.222970 -3.063534 3.491935 Rho 0.2481389E+00 |GRAD(Rho)| 0.4197428E-14 GRAD(Rho)x 0.9853771E-15 GRAD(Rho)y 0.2932875E-14 GRAD(Rho)z -0.2836490E-14 Laplacian 0.9051989E+00 (-1/4)Del**2(Rho)) -0.2262997E+00 Diamond 0.3313152E+01 Metallicity 0.7459228E+01 Ellipticity 0.6408647E-02 Gb(Abramov) 0.4322034E+00 Vb(Abramov) -0.6381070E+00 Hb(Abramov) -0.2059036E+00 Ex_ueg -0.1151626E+00 Ec_ueg -0.1500354E-01 Delta_ex -0.1102262E+00 Delta_ec 0.1962173E-01 Delta_et -0.2712493E+00 Pxc 0.7675694E+01 Qxc -0.5617556E+01 3,-1 98 3 -1 1.016099 -3.688966 -1.445734 Rho 0.3343287E+00 |GRAD(Rho)| 0.8058517E-12 GRAD(Rho)x 0.5180848E-12 GRAD(Rho)y 0.4426434E-13 GRAD(Rho)z 0.6156507E-12 Laplacian -0.1726563E+01 (-1/4)Del**2(Rho)) 0.4316406E+00 Diamond 0.6236492E+01 Metallicity -0.6427671E+01 Ellipticity 0.1944240E-02 Gb(Abramov) 0.1746469E+00 Vb(Abramov) -0.7809344E+00 Hb(Abramov) -0.6062875E+00 Ex_ueg -0.1713760E+00 Ec_ueg -0.2120448E-01 Delta_ex 0.1753359E+00 Delta_ec 0.5949006E-01 Delta_et -0.1440572E+01 Pxc 0.8082066E+01 Qxc 0.2947315E+01 3,-1 99 3 +1 1.522299 -0.969851 2.216928 Rho 0.1969978E-01 |GRAD(Rho)| 0.2064327E-09 GRAD(Rho)x 0.1620321E-09 GRAD(Rho)y 0.1240106E-09 GRAD(Rho)z 0.3132780E-10 Laplacian 0.6752546E-01 (-1/4)Del**2(Rho)) -0.1688136E-01 Diamond 0.5101411E-02 Metallicity 0.1466384E+01 Ellipticity -0.2094321E+01 Gb(Abramov) 0.1538000E-01 Vb(Abramov) -0.1387864E-01 Hb(Abramov) 0.1501360E-02 Ex_ueg -0.3929466E-02 Ec_ueg -0.8257497E-03 Delta_ex -0.3754367E-02 Delta_ec 0.8094366E-03 Delta_et -0.6861579E-02 Pxc 0.4758664E+01 Qxc -0.4638247E+01 3,+1 100 3 -1 0.913380 -2.916289 2.147296 Rho 0.1713062E+00 |GRAD(Rho)| 0.1254614E-14 GRAD(Rho)x 0.4977843E-15 GRAD(Rho)y -0.4955617E-15 GRAD(Rho)z -0.1039560E-14 Laplacian 0.6640992E+00 (-1/4)Del**2(Rho)) -0.1660248E+00 Diamond 0.1583930E+01 Metallicity 0.5482795E+01 Ellipticity 0.5362174E-01 Gb(Abramov) 0.2623965E+00 Vb(Abramov) -0.3587682E+00 Hb(Abramov) -0.9637172E-01 Ex_ueg -0.7026664E-01 Ec_ueg -0.9821093E-02 Delta_ex -0.7375093E-01 Delta_ec 0.1637221E-01 Delta_et -0.2218848E+00 Pxc 0.7154665E+01 Qxc -0.4504642E+01 3,-1 101 3 +1 1.106806 -2.094962 1.331975 Rho 0.2755903E-01 |GRAD(Rho)| 0.3538599E-16 GRAD(Rho)x -0.1530455E-17 GRAD(Rho)y -0.2979735E-16 GRAD(Rho)z 0.1902483E-16 Laplacian 0.1099226E+00 (-1/4)Del**2(Rho)) -0.2748066E-01 Diamond 0.1708549E-01 Metallicity 0.1576277E+01 Ellipticity -0.5889845E+01 Gb(Abramov) 0.2553996E-01 Vb(Abramov) -0.2359926E-01 Hb(Abramov) 0.1940699E-02 Ex_ueg -0.6148043E-02 Ec_ueg -0.1218401E-02 Delta_ex -0.7078860E-02 Delta_ec 0.1974938E-02 Delta_et -0.1783279E-01 Pxc 0.5045995E+01 Qxc -0.3584346E+01 3,+1 102 3 -1 2.223676 -0.743288 3.032662 Rho 0.8411617E-01 |GRAD(Rho)| 0.9866298E-14 GRAD(Rho)x -0.8613800E-14 GRAD(Rho)y -0.4273071E-14 GRAD(Rho)z -0.2210692E-14 Laplacian 0.3625596E+00 (-1/4)Del**2(Rho)) -0.9063990E-01 Diamond 0.3823053E+00 Metallicity 0.3069254E+01 Ellipticity 0.4125794E-01 Gb(Abramov) 0.1067928E+00 Vb(Abramov) -0.1229456E+00 Hb(Abramov) -0.1615285E-01 Ex_ueg -0.2722018E-01 Ec_ueg -0.4373376E-02 Delta_ex -0.3430748E-01 Delta_ec 0.1112480E-01 Delta_et -0.1338602E+00 Pxc 0.6224066E+01 Qxc -0.3083874E+01 3,-1 103 3 -1 2.900645 -2.005319 0.737004 Rho 0.1583332E+00 |GRAD(Rho)| 0.7290756E-13 GRAD(Rho)x -0.2221613E-13 GRAD(Rho)y 0.6094859E-13 GRAD(Rho)z 0.3327500E-13 Laplacian 0.6374094E+00 (-1/4)Del**2(Rho)) -0.1593524E+00 Diamond 0.1373230E+01 Metallicity 0.5009736E+01 Ellipticity 0.4394593E-01 Gb(Abramov) 0.2392871E+00 Vb(Abramov) -0.3192219E+00 Hb(Abramov) -0.7993476E-01 Ex_ueg -0.6326272E-01 Ec_ueg -0.8979078E-02 Delta_ex -0.6932324E-01 Delta_ec 0.1586998E-01 Delta_et -0.2125892E+00 Pxc 0.7045570E+01 Qxc -0.4368199E+01 3,-1 104 3 -1 -4.080702 -1.603592 1.301110 Rho 0.3372736E+00 |GRAD(Rho)| 0.8108742E-15 GRAD(Rho)x -0.4609697E-15 GRAD(Rho)y 0.1200839E-15 GRAD(Rho)z 0.6562040E-15 Laplacian -0.1737955E+01 (-1/4)Del**2(Rho)) 0.4344887E+00 Diamond 0.6367806E+01 Metallicity -0.6479558E+01 Ellipticity 0.2254430E-02 Gb(Abramov) 0.1795566E+00 Vb(Abramov) -0.7936019E+00 Hb(Abramov) -0.6140453E+00 Ex_ueg -0.1733917E+00 Ec_ueg -0.2142366E-01 Delta_ex 0.1770172E+00 Delta_ec 0.6002948E-01 Delta_et -0.1458300E+01 Pxc 0.8093466E+01 Qxc 0.2948838E+01 3,-1 105 3 -1 -3.175467 -0.113164 2.989919 Rho 0.2349589E+00 |GRAD(Rho)| 0.1532122E-15 GRAD(Rho)x 0.8283305E-16 GRAD(Rho)y -0.2094543E-16 GRAD(Rho)z 0.1271769E-15 Laplacian 0.8586802E+00 (-1/4)Del**2(Rho)) -0.2146700E+00 Diamond 0.2974223E+01 Metallicity 0.7179621E+01 Ellipticity 0.1077867E-01 Gb(Abramov) 0.3999883E+00 Vb(Abramov) -0.5853065E+00 Hb(Abramov) -0.1853182E+00 Ex_ueg -0.1070798E+00 Ec_ueg -0.1409133E-01 Delta_ex -0.1032493E+00 Delta_ec 0.1922425E-01 Delta_et -0.2666660E+00 Pxc 0.7598984E+01 Qxc -0.5370785E+01 3,-1 106 3 -1 -2.191500 -0.968240 0.259945 Rho 0.7019821E-02 |GRAD(Rho)| 0.1566512E-14 GRAD(Rho)x 0.1204449E-15 GRAD(Rho)y 0.7386620E-15 GRAD(Rho)z 0.1376165E-14 Laplacian 0.2815215E-01 (-1/4)Del**2(Rho)) -0.7038038E-02 Diamond 0.1324084E-02 Metallicity 0.6299581E+00 Ellipticity 0.5268575E+00 Gb(Abramov) 0.5430970E-02 Vb(Abramov) -0.3823902E-02 Hb(Abramov) 0.1607068E-02 Ex_ueg -0.9927040E-03 Ec_ueg -0.2348433E-03 Delta_ex -0.1666775E-02 Delta_ec 0.1189791E-02 Delta_et -0.7036017E-02 Pxc 0.4227090E+01 Qxc -0.1400898E+01 3,-1 107 3 -1 -1.815745 -0.788465 2.497900 Rho 0.1079968E+00 |GRAD(Rho)| 0.9375420E-16 GRAD(Rho)x -0.6362911E-16 GRAD(Rho)y -0.6871131E-16 GRAD(Rho)z -0.4465558E-17 Laplacian 0.4765561E+00 (-1/4)Del**2(Rho)) -0.1191390E+00 Diamond 0.6854768E+00 Metallicity 0.3541473E+01 Ellipticity 0.4780854E-01 Gb(Abramov) 0.1497473E+00 Vb(Abramov) -0.1803556E+00 Hb(Abramov) -0.3060826E-01 Ex_ueg -0.3798390E-01 Ec_ueg -0.5811965E-02 Delta_ex -0.4782847E-01 Delta_ec 0.1403202E-01 Delta_et -0.1782704E+00 Pxc 0.6535467E+01 Qxc -0.3408523E+01 3,-1 108 3 +1 1.095524 1.162752 -2.088576 Rho 0.2523719E-01 |GRAD(Rho)| 0.4392891E-15 GRAD(Rho)x -0.2653521E-15 GRAD(Rho)y 0.2967823E-15 GRAD(Rho)z -0.1856971E-15 Laplacian 0.9636262E-01 (-1/4)Del**2(Rho)) -0.2409066E-01 Diamond 0.1267776E-01 Metallicity 0.1552767E+01 Ellipticity -0.3918300E+01 Gb(Abramov) 0.2229497E-01 Vb(Abramov) -0.2049928E-01 Hb(Abramov) 0.1795690E-02 Ex_ueg -0.5467302E-02 Ec_ueg -0.1100664E-02 Delta_ex -0.5998687E-02 Delta_ec 0.1617908E-02 Delta_et -0.1431847E-01 Pxc 0.4967277E+01 Qxc -0.3707681E+01 3,+1 109 3 -1 0.814242 1.637260 -2.967068 Rho 0.9491354E-01 |GRAD(Rho)| 0.2274609E-15 GRAD(Rho)x -0.1968572E-15 GRAD(Rho)y 0.8400534E-16 GRAD(Rho)z 0.7699868E-16 Laplacian 0.3942402E+00 (-1/4)Del**2(Rho)) -0.9856006E-01 Diamond 0.4828949E+00 Metallicity 0.3451960E+01 Ellipticity 0.2385359E-01 Gb(Abramov) 0.1224109E+00 Vb(Abramov) -0.1462618E+00 Hb(Abramov) -0.2385088E-01 Ex_ueg -0.3197589E-01 Ec_ueg -0.5017976E-02 Delta_ex -0.3836996E-01 Delta_ec 0.1185663E-01 Delta_et -0.1465636E+00 Pxc 0.6372268E+01 Qxc -0.3236161E+01 3,-1 110 3 -1 0.715270 1.765553 3.004393 Rho 0.1754797E+00 |GRAD(Rho)| 0.5389833E-11 GRAD(Rho)x 0.4029439E-11 GRAD(Rho)y -0.3454930E-11 GRAD(Rho)z 0.9366845E-12 Laplacian 0.7229717E+00 (-1/4)Del**2(Rho)) -0.1807429E+00 Diamond 0.1766359E+01 Metallicity 0.5242481E+01 Ellipticity 0.1638972E-01 Gb(Abramov) 0.2784188E+00 Vb(Abramov) -0.3760947E+00 Hb(Abramov) -0.9767591E-01 Ex_ueg -0.7255840E-01 Ec_ueg -0.1009408E-01 Delta_ex -0.8070488E-01 Delta_ec 0.1758916E-01 Delta_et -0.2386784E+00 Pxc 0.7188216E+01 Qxc -0.4588330E+01 3,-1 111 3 -1 2.761271 2.016146 0.581995 Rho 0.1379413E+00 |GRAD(Rho)| 0.1415434E-15 GRAD(Rho)x -0.8911464E-16 GRAD(Rho)y 0.3191620E-16 GRAD(Rho)z -0.1052354E-15 Laplacian 0.5646981E+00 (-1/4)Del**2(Rho)) -0.1411745E+00 Diamond 0.1041388E+01 Metallicity 0.4493871E+01 Ellipticity 0.3452273E-01 Gb(Abramov) 0.1998530E+00 Vb(Abramov) -0.2585315E+00 Hb(Abramov) -0.5867850E-01 Ex_ueg -0.5263937E-01 Ec_ueg -0.7676109E-02 Delta_ex -0.5948730E-01 Delta_ec 0.1475715E-01 Delta_et -0.1943235E+00 Pxc 0.6857559E+01 Qxc -0.4031083E+01 3,-1 112 3 -1 2.994911 2.223826 -0.736883 Rho 0.8536688E-01 |GRAD(Rho)| 0.1537330E-10 GRAD(Rho)x -0.1707860E-11 GRAD(Rho)y -0.1178511E-10 GRAD(Rho)z -0.9722789E-11 Laplacian 0.3427107E+00 (-1/4)Del**2(Rho)) -0.8567767E-01 Diamond 0.3527972E+00 Metallicity 0.3327882E+01 Ellipticity 0.2391980E-01 Gb(Abramov) 0.1046393E+00 Vb(Abramov) -0.1236009E+00 Hb(Abramov) -0.1896164E-01 Ex_ueg -0.2776116E-01 Ec_ueg -0.4447515E-02 Delta_ex -0.3221793E-01 Delta_ec 0.9914903E-02 Delta_et -0.1192034E+00 Pxc 0.6241948E+01 Qxc -0.3249445E+01 3,-1 113 3 -1 0.445014 1.529804 -1.656686 Rho 0.4691965E-01 |GRAD(Rho)| 0.3330184E-13 GRAD(Rho)x 0.2044297E-13 GRAD(Rho)y -0.2599106E-13 GRAD(Rho)z -0.3944933E-14 Laplacian 0.1878779E+00 (-1/4)Del**2(Rho)) -0.4696947E-01 Diamond 0.9170930E-01 Metallicity 0.2238698E+01 Ellipticity 0.1789693E-01 Gb(Abramov) 0.4883805E-01 Vb(Abramov) -0.5070664E-01 Hb(Abramov) -0.1868586E-02 Ex_ueg -0.1249851E-01 Ec_ueg -0.2245325E-02 Delta_ex -0.1542399E-01 Delta_ec 0.5965507E-02 Delta_et -0.6194882E-01 Pxc 0.5566459E+01 Qxc -0.2585529E+01 3,-1 114 3 -1 -1.522147 1.062544 -4.024668 Rho 0.3371323E+00 |GRAD(Rho)| 0.6089377E-15 GRAD(Rho)x 0.2054758E-15 GRAD(Rho)y 0.1773920E-15 GRAD(Rho)z -0.5450843E-15 Laplacian -0.1728513E+01 (-1/4)Del**2(Rho)) 0.4321282E+00 Diamond 0.6336324E+01 Metallicity -0.6510403E+01 Ellipticity 0.2724178E-02 Gb(Abramov) 0.1808027E+00 Vb(Abramov) -0.7937336E+00 Hb(Abramov) -0.6129309E+00 Ex_ueg -0.1732948E+00 Ec_ueg -0.2141313E-01 Delta_ex 0.1760054E+00 Delta_ec 0.5974122E-01 Delta_et -0.1450904E+01 Pxc 0.8092922E+01 Qxc 0.2946131E+01 3,-1 115 3 -1 0.676519 -1.622681 1.861018 Rho 0.3832155E-01 |GRAD(Rho)| 0.1552145E-14 GRAD(Rho)x -0.2914185E-15 GRAD(Rho)y -0.9057383E-15 GRAD(Rho)z 0.1226323E-14 Laplacian 0.1448638E+00 (-1/4)Del**2(Rho)) -0.3621596E-01 Diamond 0.4891545E-01 Metallicity 0.2072009E+01 Ellipticity 0.6032976E-01 Gb(Abramov) 0.3665060E-01 Vb(Abramov) -0.3708525E-01 Hb(Abramov) -0.4346475E-03 Ex_ueg -0.9542068E-02 Ec_ueg -0.1780311E-02 Delta_ex -0.1102160E-01 Delta_ec 0.4079270E-02 Delta_et -0.4005259E-01 Pxc 0.5359775E+01 Qxc -0.2701856E+01 3,-1 116 3 -1 1.850320 3.060076 -0.789586 Rho 0.1791184E+00 |GRAD(Rho)| 0.3501764E-15 GRAD(Rho)x -0.1557727E-15 GRAD(Rho)y 0.1844092E-15 GRAD(Rho)z -0.2536762E-15 Laplacian 0.6820705E+00 (-1/4)Del**2(Rho)) -0.1705176E+00 Diamond 0.1711025E+01 Metallicity 0.5750216E+01 Ellipticity 0.3789628E-01 Gb(Abramov) 0.2770973E+00 Vb(Abramov) -0.3836769E+00 Hb(Abramov) -0.1065797E+00 Ex_ueg -0.7457134E-01 Ec_ueg -0.1033289E-01 Delta_ex -0.7655646E-01 Delta_ec 0.1654728E-01 Delta_et -0.2251622E+00 Pxc 0.7216888E+01 Qxc -0.4626527E+01 3,-1 117 3 -1 0.586785 2.775681 2.035412 Rho 0.1120260E+00 |GRAD(Rho)| 0.7935516E-15 GRAD(Rho)x -0.4301843E-15 GRAD(Rho)y -0.4364253E-15 GRAD(Rho)z -0.5041811E-15 Laplacian 0.4683102E+00 (-1/4)Del**2(Rho)) -0.1170775E+00 Diamond 0.6759027E+00 Metallicity 0.3830698E+01 Ellipticity 0.2844982E-01 Gb(Abramov) 0.1527998E+00 Vb(Abramov) -0.1885221E+00 Hb(Abramov) -0.3572226E-01 Ex_ueg -0.3988507E-01 Ec_ueg -0.6059135E-02 Delta_ex -0.4698850E-01 Delta_ec 0.1294101E-01 Delta_et -0.1645949E+00 Pxc 0.6582635E+01 Qxc -0.3630977E+01 3,-1 118 3 -1 2.030857 0.648623 2.822858 Rho 0.1104646E+00 |GRAD(Rho)| 0.4191260E-14 GRAD(Rho)x -0.3858255E-14 GRAD(Rho)y 0.3189723E-15 GRAD(Rho)z -0.1605859E-14 Laplacian 0.4810944E+00 (-1/4)Del**2(Rho)) -0.1202736E+00 Diamond 0.7058787E+00 Metallicity 0.3642683E+01 Ellipticity 0.4201711E-01 Gb(Abramov) 0.1532022E+00 Vb(Abramov) -0.1861307E+00 Hb(Abramov) -0.3292856E-01 Ex_ueg -0.3914556E-01 Ec_ueg -0.5963207E-02 Delta_ex -0.4845901E-01 Delta_ec 0.1395598E-01 Delta_et -0.1779162E+00 Pxc 0.6564515E+01 Qxc -0.3472277E+01 3,-1 119 3 -1 2.184868 0.775902 -2.882674 Rho 0.1876006E+00 |GRAD(Rho)| 0.6731730E-15 GRAD(Rho)x 0.2197136E-15 GRAD(Rho)y -0.2451110E-15 GRAD(Rho)z 0.5872039E-15 Laplacian 0.7158400E+00 (-1/4)Del**2(Rho)) -0.1789600E+00 Diamond 0.1901796E+01 Metallicity 0.5918169E+01 Ellipticity 0.3840322E-01 Gb(Abramov) 0.2958259E+00 Vb(Abramov) -0.4126919E+00 Hb(Abramov) -0.1168659E+00 Ex_ueg -0.7931656E-01 Ec_ueg -0.1089256E-01 Delta_ex -0.8131540E-01 Delta_ec 0.1720044E-01 Delta_et -0.2352958E+00 Pxc 0.7281721E+01 Qxc -0.4727520E+01 3,-1 120 3 -1 2.955385 0.726852 1.720973 Rho 0.1442954E+00 |GRAD(Rho)| 0.1228319E-11 GRAD(Rho)x 0.1950154E-12 GRAD(Rho)y 0.8531063E-12 GRAD(Rho)z -0.8619432E-12 Laplacian 0.6235012E+00 (-1/4)Del**2(Rho)) -0.1558753E+00 Diamond 0.1234364E+01 Metallicity 0.4387294E+01 Ellipticity 0.1725045E-01 Gb(Abramov) 0.2178953E+00 Vb(Abramov) -0.2799153E+00 Hb(Abramov) -0.6202003E-01 Ex_ueg -0.5589699E-01 Ec_ueg -0.8079344E-02 Delta_ex -0.6662185E-01 Delta_ec 0.1650256E-01 Delta_et -0.2196285E+00 Pxc 0.6918506E+01 Qxc -0.4037062E+01 3,-1 121 3 -1 -0.740977 3.006481 2.239610 Rho 0.9177549E-01 |GRAD(Rho)| 0.4289128E-14 GRAD(Rho)x 0.2415287E-14 GRAD(Rho)y -0.1776259E-14 GRAD(Rho)z 0.3067232E-14 Laplacian 0.3672306E+00 (-1/4)Del**2(Rho)) -0.9180764E-01 Diamond 0.4144176E+00 Metallicity 0.3503904E+01 Ellipticity 0.2164364E-01 Gb(Abramov) 0.1148193E+00 Vb(Abramov) -0.1378309E+00 Hb(Abramov) -0.2301165E-01 Ex_ueg -0.3057412E-01 Ec_ueg -0.4829594E-02 Delta_ex -0.3513420E-01 Delta_ec 0.1052377E-01 Delta_et -0.1285561E+00 Pxc 0.6330578E+01 Qxc -0.3338555E+01 3,-1 122 3 -1 0.098373 3.048149 3.499427 Rho 0.2454025E+00 |GRAD(Rho)| 0.2984057E-15 GRAD(Rho)x -0.7062222E-16 GRAD(Rho)y -0.2859041E-15 GRAD(Rho)z -0.4813858E-16 Laplacian 0.9048450E+00 (-1/4)Del**2(Rho)) -0.2262113E+00 Diamond 0.3260981E+01 Metallicity 0.7325501E+01 Ellipticity 0.6655196E-02 Gb(Abramov) 0.4269926E+00 Vb(Abramov) -0.6277740E+00 Hb(Abramov) -0.2007814E+00 Ex_ueg -0.1134724E+00 Ec_ueg -0.1481337E-01 Delta_ex -0.1098270E+00 Delta_ec 0.1961570E-01 Delta_et -0.2708050E+00 Pxc 0.7660136E+01 Qxc -0.5598935E+01 3,-1 123 3 -1 0.723034 2.787495 -1.986574 Rho 0.8922442E-01 |GRAD(Rho)| 0.5609160E-13 GRAD(Rho)x 0.2657571E-13 GRAD(Rho)y -0.1457008E-13 GRAD(Rho)z 0.4719865E-13 Laplacian 0.3701857E+00 (-1/4)Del**2(Rho)) -0.9254642E-01 Diamond 0.4170676E+00 Metallicity 0.3316396E+01 Ellipticity 0.6183626E-02 Gb(Abramov) 0.1128510E+00 Vb(Abramov) -0.1331557E+00 Hb(Abramov) -0.2030463E-01 Ex_ueg -0.2944625E-01 Ec_ueg -0.4677068E-02 Delta_ex -0.3545384E-01 Delta_ec 0.1114560E-01 Delta_et -0.1358119E+00 Pxc 0.6295878E+01 Qxc -0.3180973E+01 3,-1 124 3 -1 1.121916 -1.869717 3.250211 Rho 0.2028390E+00 |GRAD(Rho)| 0.2433649E-15 GRAD(Rho)x 0.1555830E-15 GRAD(Rho)y 0.1517341E-15 GRAD(Rho)z -0.1095315E-15 Laplacian 0.7553991E+00 (-1/4)Del**2(Rho)) -0.1888498E+00 Diamond 0.2217656E+01 Metallicity 0.6387865E+01 Ellipticity 0.3700340E-01 Gb(Abramov) 0.3269576E+00 Vb(Abramov) -0.4650655E+00 Hb(Abramov) -0.1381079E+00 Ex_ueg -0.8802113E-01 Ec_ueg -0.1190823E-01 Delta_ex -0.8761778E-01 Delta_ec 0.1793038E-01 Delta_et -0.2475548E+00 Pxc 0.7391624E+01 Qxc -0.4886555E+01 3,-1 125 3 -1 2.962055 -3.224009 -0.155143 Rho 0.2537389E+00 |GRAD(Rho)| 0.8254549E-14 GRAD(Rho)x -0.6908862E-14 GRAD(Rho)y 0.4482742E-14 GRAD(Rho)z -0.5569818E-15 Laplacian 0.9508295E+00 (-1/4)Del**2(Rho)) -0.2377074E+00 Diamond 0.3574131E+01 Metallicity 0.7370365E+01 Ellipticity 0.6259446E-02 Gb(Abramov) 0.4504699E+00 Vb(Abramov) -0.6632324E+00 Hb(Abramov) -0.2127625E+00 Ex_ueg -0.1186409E+00 Ec_ueg -0.1539401E-01 Delta_ex -0.1164597E+00 Delta_ec 0.2046392E-01 Delta_et -0.2829670E+00 Pxc 0.7706953E+01 Qxc -0.5690977E+01 3,-1 126 3 -1 -0.422137 -1.888348 2.774185 Rho 0.1747867E+00 |GRAD(Rho)| 0.1742753E-15 GRAD(Rho)x -0.1112391E-15 GRAD(Rho)y -0.1172023E-15 GRAD(Rho)z 0.6527914E-16 Laplacian 0.7269345E+00 (-1/4)Del**2(Rho)) -0.1817336E+00 Diamond 0.1753779E+01 Metallicity 0.5179626E+01 Ellipticity 0.1592730E-01 Gb(Abramov) 0.2780411E+00 Vb(Abramov) -0.3743486E+00 Hb(Abramov) -0.9630750E-01 Ex_ueg -0.7217655E-01 Ec_ueg -0.1004867E-01 Delta_ex -0.8095426E-01 Delta_ec 0.1750310E-01 Delta_et -0.2368308E+00 Pxc 0.7182694E+01 Qxc -0.4625138E+01 3,-1 127 3 -1 2.991502 3.487792 0.127572 Rho 0.2466911E+00 |GRAD(Rho)| 0.2667481E-14 GRAD(Rho)x 0.7795414E-16 GRAD(Rho)y -0.2227385E-14 GRAD(Rho)z -0.1465652E-14 Laplacian 0.8927049E+00 (-1/4)Del**2(Rho)) -0.2231762E+00 Diamond 0.3253306E+01 Metallicity 0.7490219E+01 Ellipticity 0.8457294E-02 Gb(Abramov) 0.4273906E+00 Vb(Abramov) -0.6316050E+00 Hb(Abramov) -0.2042144E+00 Ex_ueg -0.1142676E+00 Ec_ueg -0.1490288E-01 Delta_ex -0.1085832E+00 Delta_ec 0.1946601E-01 Delta_et -0.2694357E+00 Pxc 0.7667486E+01 Qxc -0.5578095E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 115 126 124 100 97 125 113 54 56 61 109 123 55 122 110 117 51 121 70 71 69 103 68 127 88 111 89 112 116 92 48 47 91 50 94 83 107 45 58 105 81 79 120 118 90 102 87 77 80 82 119 65 106 93 64 95 66 96 104 114 98 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.494869 1.851226 1.805739 1.870138 1.730771 1.721885 2.403216 1.951947 2.031676 1.755936 2.092873 2.126170 2.364520 1.735340 1.851776 2.027413 1.833500 2.113548 2.344681 1.962905 1.938720 1.903167 2.019769 1.733639 2.483269 1.949333 1.850948 2.141123 1.857278 1.732424 2.593708 1.846496 1.841767 1.815869 2.407770 1.945595 2.029269 2.073781 2.196973 1.753536 2.536284 1.761901 1.921389 2.025246 2.019710 2.136913 2.552357 1.879850 1.730125 1.803901 1.835571 1.602610 3.063475 3.087430 2.985348 1.489947 1.593802 1.600795 0.976507 0.976412 0.979424 2.495918 1.851337 1.805959 1.870636 1.730775 1.721892 2.405328 1.952973 2.031786 1.755964 2.093501 2.126673 2.365899 1.735351 1.852080 2.027674 1.833951 2.114401 2.346092 1.963146 1.939413 1.903836 2.020511 1.733647 2.484172 1.949588 1.851372 2.142079 1.857800 1.732428 2.594697 1.846576 1.842032 1.816237 2.409793 1.946597 2.029421 2.074409 2.197593 1.753572 2.537500 1.761906 1.921752 2.025418 2.020011 2.137706 2.553518 1.880014 1.730133 1.804215 1.835852 1.602631 3.077909 3.094340 2.992088 1.489960 1.593908 1.600940 0.976650 0.976553 0.979658 29 22 24 24 20 21 27 24 24 22 27 25 27 22 22 25 24 25 27 24 24 25 24 21 29 23 22 26 22 21 29 22 24 25 27 25 27 25 25 21 29 21 24 25 25 25 29 23 22 25 22 24 33 33 33 21 22 21 18 20 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O Ta W W W W O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.5282 -0.7293 2.3104 2.4823 2.5263 2.4742 2.5265 -0.7707 -0.7762 2.2973 2.2912 2.5234 -1.0796 -0.8442 -1.0677 -1.0767 -0.7762 -0.9956 -0.8536 -0.9886 -0.7692 -0.9644 -0.7827 -1.0012 -1.0037 -0.8409 -0.9572 -0.7314 -0.9784 -0.7635 -0.9224 -0.9808 -0.9311 -0.9675 -0.9427 2.1348 -0.8329 -0.9427 -0.9666 -0.9701 -0.7648 0.2893 0.2910 0.2978 2.0741 1.9750 2.1152 2.1038 2.1073 2.1033 2.0717 1.9705 1.9726 2.1231 2.0975 2.0736 1.8935 1.9178 1.8939 1.8928 1.8804 1.9287 1.9551 1.9312 1.9694 1.9352 1.8801 1.9298 1.9301 1.9571 1.9363 1.8897 1.9440 1.9735 1.9552 1.9458 1.9552 1.9469 1.9485 2.5589 1.9581 1.9531 1.9463 1.9444 1.9728 0.6053 0.6046 0.5962 6.0858 4.7150 6.0766 6.0872 6.1047 6.0965 6.0899 4.7636 4.7663 6.0781 6.0628 6.0885 5.1495 4.8839 5.1364 5.1453 4.8654 5.0380 4.8673 5.0287 4.7634 4.9988 4.8726 5.0442 5.0462 4.8517 4.9892 4.8079 5.0043 4.7523 4.9292 5.0016 4.9395 4.9869 4.9629 7.4781 4.8424 4.9525 4.9854 4.9954 4.7545 0.1053 0.1043 0.1059 3.2845 0.0393 2.4646 3.2977 3.2326 3.2970 3.2845 0.0366 0.0373 2.4689 2.5153 3.2873 0.0366 0.0425 0.0374 0.0385 0.0303 0.0290 0.0311 0.0288 0.0364 0.0304 0.0300 0.0272 0.0274 0.0321 0.0318 0.0338 0.0301 0.0377 0.0380 0.0333 0.0364 0.0337 0.0312 0.8282 0.0324 0.0370 0.0349 0.0303 0.0376 0.0000 0.0000 0.0000 14.0274 0.0000 14.0331 14.0290 14.0291 14.0288 14.0273 0.0000 0.0000 14.0326 14.0332 14.0272 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 Ta W W W W O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.465619 -0.745599 2.399737 2.507849 2.541962 2.501198 2.457599 -0.799362 -0.802430 2.396836 2.372040 2.463568 -1.052639 -0.920209 -1.051942 -1.056252 -0.591037 -0.958976 -0.910534 -0.980726 -0.799597 -0.953648 -0.597136 -0.975070 -0.975741 -0.888506 -0.943832 -0.555120 -0.952511 -0.789309 -0.894170 -0.944196 -0.903204 -0.935332 -0.940671 1.973073 -0.879155 -0.906973 -0.926309 -0.960337 -0.791231 0.095760 0.098868 0.107648 1.944836 -0.624660 1.892879 1.949504 1.966547 1.942221 1.936457 -0.687125 -0.678822 1.893262 1.865863 1.942219 -0.788179 -0.818283 -0.791251 -0.789639 -0.782241 -0.702448 -0.814619 -0.737802 -0.686736 -0.733196 -0.786545 -0.724174 -0.727554 -0.792414 -0.715949 -0.729824 -0.773850 -0.666019 -0.739840 -0.757039 -0.748615 -0.752551 -0.778265 1.581032 -0.782727 -0.744457 -0.739975 -0.787677 -0.667262 0.374906 0.379701 0.380311 2.056171 -0.615438 2.032614 2.038836 2.089893 2.031283 2.032060 -0.657167 -0.665680 2.027159 1.957615 2.044124 -0.840065 -0.829829 -0.847194 -0.838279 -0.767365 -0.816266 -0.792252 -0.821478 -0.658260 -0.802880 -0.800015 -0.843534 -0.837610 -0.801552 -0.788379 -0.723726 -0.833247 -0.653335 -0.756742 -0.811347 -0.767658 -0.799430 -0.824695 1.579375 -0.789955 -0.765721 -0.791441 -0.841677 -0.657476 0.390638 0.378017 0.381911 -11.13066430 -17.63042831 -14.96276477 25.66335948 -1.41922801 4.20198266 6.42901302 11.21442557 17.71606586 -9.79519756 -312.9392 323.1494 -48.5565 -320.0884 -12.4082 -370.8429 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 Apr23-2024 06:55:59 Nodes: 1 Procs: 1 0 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Apr23-2024 06:56:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 06:56:01 Nodes: 1 Procs: 1 Apr23-2024 06:56:02 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 06:56:04 Nodes: 1 Procs: 1 Apr23-2024 06:56:05 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr23-2024 06:56:07 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.95610291 -13.37608176 -13.21318882 -13.36998461 -13.50113487 -13.53991342 -13.58122989 -13.59144005 -13.60177804 -13.61051710 -13.61454875 -13.61953255 -13.62128473 -13.62304692 -13.62397170 -13.62477529 -13.62519870 -13.62626442 -13.62653909 -13.62738377 -13.62762558 -13.62788673 -13.62789443 -13.62798238 -13.62801919 -13.62807539 -13.62814843 -13.62817343 -13.62820369 -13.62822027 -13.62822717 GEOMETRY CONVERGED