ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 2.33 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 Jun19-2024 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.06 1.88 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 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 Jun19-2024 13:40:21 Nodes: 1 Procs: 1 Jun19-2024 13:40:22 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.09 3.29 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 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 Jun19-2024 13:40:21 Nodes: 1 Procs: 1 Jun19-2024 13:40:22 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:40:25 Nodes: 1 Procs: 1 Jun19-2024 13:40:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.34 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 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 Jun19-2024 13:40:21 Nodes: 1 Procs: 1 Jun19-2024 13:40:22 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:40:25 Nodes: 1 Procs: 1 Jun19-2024 13:40:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:40:31 Nodes: 1 Procs: 1 Jun19-2024 13:40:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:34 Hydrogen (TZP) c2-49 c2-49 c2-49 c2-49 c2-49 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.07 3.05 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 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 Jun19-2024 13:40:21 Nodes: 1 Procs: 1 Jun19-2024 13:40:22 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:40:25 Nodes: 1 Procs: 1 Jun19-2024 13:40:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:40:31 Nodes: 1 Procs: 1 Jun19-2024 13:40:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:40:34 Nodes: 1 Procs: 1 Jun19-2024 13:40:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:40:41 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2216.786699999999 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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 2019.304 Jun19-2024 13:40:36 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun19-2024 13:40:32 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 13:40:27 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 13:40:22 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 13:40:18 1 1 Hydrogen TZP 1 1 -12.87015638 0.28789453 0.00100000 F 0.10673485 0.00066667 F 0.28789453 0.10673485 0.17244821 0.01000000 F 0.04961614 0.00666667 F Cartesian 2216.786699999999 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0.3188713E+03 3,-3 20 3 -3 -1.149088 0.924816 -3.432998 Rho 0.3186908E+03 3,-3 21 3 -3 -1.154638 -1.428356 2.680327 Rho 0.3188045E+03 3,-3 22 3 -3 -1.398332 2.609225 -1.170620 Rho 0.3188032E+03 3,-3 23 3 -3 -0.195476 3.598414 -3.759822 Rho 0.3192481E+03 3,-3 24 3 -3 1.118584 3.103932 1.307714 Rho 0.3188865E+03 3,-3 25 3 -3 0.916265 -3.088337 -1.004252 Rho 0.3187736E+03 3,-3 26 3 -3 3.435721 -1.575025 1.368374 Rho 0.3189623E+03 3,-3 27 3 -3 4.127320 -0.012936 -3.498673 Rho 0.3193669E+03 3,-3 28 3 -3 3.607187 1.740009 -1.404122 Rho 0.3190753E+03 3,-3 29 3 -3 -3.394036 1.537922 1.248066 Rho 0.3189609E+03 3,-3 30 3 -3 1.713089 -1.425261 3.618305 Rho 0.3190537E+03 3,-3 31 3 -3 1.626957 1.216308 -3.406513 Rho 0.3189810E+03 3,-3 32 3 -3 -1.462822 1.470162 3.473148 Rho 0.3190392E+03 3,-3 33 3 -3 -3.663949 -0.150464 3.750214 Rho 0.3192583E+03 3,-3 34 3 -3 -1.393153 3.595218 1.725385 Rho 0.3190423E+03 3,-3 35 3 -3 1.419824 -3.419780 1.584136 Rho 0.3189790E+03 3,-3 36 3 -3 1.429622 3.354158 -1.476357 Rho 0.3189861E+03 3,-3 37 3 -3 0.023635 -3.619364 3.994549 Rho 0.3193623E+03 3,-3 38 3 -3 -0.001304 2.275444 -2.618122 Rho 0.3882646E+07 3,-3 39 3 -3 -2.603648 -0.035137 2.356196 Rho 0.3882646E+07 3,-3 40 3 -3 2.794349 0.005078 2.452276 Rho 0.3882646E+07 3,-3 41 3 -3 -0.115473 -0.098137 -0.044459 Rho 0.4276105E+05 3,-3 42 3 -3 -1.565155 1.164902 -4.282839 Rho 0.4661255E+00 3,-3 43 3 -3 -4.348713 -1.662778 1.515909 Rho 0.4659739E+00 3,-3 44 3 -3 1.152141 -3.759616 -1.676994 Rho 0.4615789E+00 3,-3 45 3 -1 -2.345709 -1.053292 0.231191 Rho 0.6652756E-02 |GRAD(Rho)| 0.5776820E-14 GRAD(Rho)x -0.1656088E-14 GRAD(Rho)y -0.1900133E-14 GRAD(Rho)z -0.5197934E-14 Laplacian 0.2631856E-01 (-1/4)Del**2(Rho)) -0.6579639E-02 Diamond 0.1198482E-02 Metallicity 0.6161509E+00 Ellipticity 0.3359655E+00 Gb(Abramov) 0.5062101E-02 Vb(Abramov) -0.3544563E-02 Hb(Abramov) 0.1517538E-02 Ex_ueg -0.9241033E-03 Ec_ueg -0.2187166E-03 Delta_ex -0.1572842E-02 Delta_ec 0.1165374E-02 Delta_et -0.6763674E-02 Pxc 0.4225117E+01 Qxc -0.1349646E+01 3,-1 46 3 +1 -2.053853 -0.698360 0.632349 Rho 0.5808387E-02 |GRAD(Rho)| 0.1684872E-16 GRAD(Rho)x -0.1258428E-16 GRAD(Rho)y -0.1232605E-17 GRAD(Rho)z 0.1113534E-16 Laplacian 0.2029267E-01 (-1/4)Del**2(Rho)) -0.5073168E-02 Diamond 0.3848199E-03 Metallicity 0.6373332E+00 Ellipticity -0.1679350E+01 Gb(Abramov) 0.3920995E-02 Vb(Abramov) -0.2768822E-02 Hb(Abramov) 0.1152173E-02 Ex_ueg -0.7711268E-03 Ec_ueg -0.1818652E-03 Delta_ex -0.8912924E-03 Delta_ec 0.3755154E-03 Delta_et -0.2237550E-02 Pxc 0.4240102E+01 Qxc -0.2373518E+01 3,+1 47 3 -1 -1.600098 1.875096 0.731974 Rho 0.4233803E-01 |GRAD(Rho)| 0.3967678E-16 GRAD(Rho)x 0.9257435E-17 GRAD(Rho)y 0.3855376E-16 GRAD(Rho)z 0.1467802E-17 Laplacian 0.1620812E+00 (-1/4)Del**2(Rho)) -0.4052030E-01 Diamond 0.6262304E-01 Metallicity 0.2186578E+01 Ellipticity 0.5913215E-01 Gb(Abramov) 0.4178033E-01 Vb(Abramov) -0.4304036E-01 Hb(Abramov) -0.1260029E-02 Ex_ueg -0.1089831E-01 Ec_ueg -0.1995945E-02 Delta_ex -0.1264071E-01 Delta_ec 0.4555513E-02 Delta_et -0.4592691E-01 Pxc 0.5460227E+01 Qxc -0.2774816E+01 3,-1 48 3 +3 0.026362 2.541952 -0.031745 Rho 0.3756348E-02 |GRAD(Rho)| 0.1114358E-11 GRAD(Rho)x -0.1074849E-11 GRAD(Rho)y 0.5071693E-14 GRAD(Rho)z -0.2940549E-12 Laplacian 0.1514392E-01 (-1/4)Del**2(Rho)) -0.3785981E-02 Diamond 0.1503600E-03 Metallicity 0.4130327E+00 Ellipticity -0.7522195E+00 Gb(Abramov) 0.2784609E-02 Vb(Abramov) -0.1783238E-02 Hb(Abramov) 0.1001371E-02 Ex_ueg -0.4312603E-03 Ec_ueg -0.9379234E-04 Delta_ex -0.5907988E-03 Delta_ec 0.2580109E-03 Delta_et -0.1375979E-02 Pxc 0.4598033E+01 Qxc -0.2289821E+01 3,+3 49 3 +1 -0.619626 1.423703 -0.590155 Rho 0.1065094E-01 |GRAD(Rho)| 0.7171984E-11 GRAD(Rho)x -0.5122938E-11 GRAD(Rho)y 0.4544754E-11 GRAD(Rho)z 0.2130275E-11 Laplacian 0.3998788E-01 (-1/4)Del**2(Rho)) -0.9996969E-02 Diamond 0.1467553E-02 Metallicity 0.8885143E+00 Ellipticity -0.1641022E+01 Gb(Abramov) 0.8145055E-02 Vb(Abramov) -0.6293140E-02 Hb(Abramov) 0.1851915E-02 Ex_ueg -0.1730754E-02 Ec_ueg -0.3976552E-03 Delta_ex -0.1941169E-02 Delta_ec 0.5836320E-03 Delta_et -0.4197194E-02 Pxc 0.4352399E+01 Qxc -0.3326015E+01 3,+1 50 3 -1 -2.907545 2.128668 0.855120 Rho 0.1802883E+00 |GRAD(Rho)| 0.5306006E-13 GRAD(Rho)x 0.2185966E-13 GRAD(Rho)y -0.4475733E-13 GRAD(Rho)z 0.1828407E-13 Laplacian 0.6851316E+00 (-1/4)Del**2(Rho)) -0.1712829E+00 Diamond 0.1735271E+01 Metallicity 0.5786977E+01 Ellipticity 0.4277863E-01 Gb(Abramov) 0.2793903E+00 Vb(Abramov) -0.3874977E+00 Hb(Abramov) -0.1081074E+00 Ex_ueg -0.7522147E-01 Ec_ueg -0.1040984E-01 Delta_ex -0.7705009E-01 Delta_ec 0.1663591E-01 Delta_et -0.2266519E+00 Pxc 0.7225995E+01 Qxc -0.4631551E+01 3,-1 51 3 +1 -2.149051 1.055241 1.339997 Rho 0.2800320E-01 |GRAD(Rho)| 0.6656669E-16 GRAD(Rho)x 0.6621539E-16 GRAD(Rho)y -0.6807888E-17 GRAD(Rho)z -0.5472395E-18 Laplacian 0.1055794E+00 (-1/4)Del**2(Rho)) -0.2639485E-01 Diamond 0.1442571E-01 Metallicity 0.1685441E+01 Ellipticity -0.2888118E+01 Gb(Abramov) 0.2501106E-01 Vb(Abramov) -0.2362727E-01 Hb(Abramov) 0.1383792E-02 Ex_ueg -0.6280516E-02 Ec_ueg -0.1241078E-02 Delta_ex -0.6608828E-02 Delta_ec 0.1505231E-02 Delta_et -0.1369921E-01 Pxc 0.5060534E+01 Qxc -0.4390573E+01 3,+1 52 3 +1 -1.464855 0.927954 2.243518 Rho 0.2816283E-01 |GRAD(Rho)| 0.1457738E-13 GRAD(Rho)x -0.1188635E-13 GRAD(Rho)y -0.4810302E-14 GRAD(Rho)z 0.6933679E-14 Laplacian 0.1060620E+00 (-1/4)Del**2(Rho)) -0.2651549E-01 Diamond 0.1232498E-01 Metallicity 0.1693742E+01 Ellipticity -0.1974967E+01 Gb(Abramov) 0.2516206E-01 Vb(Abramov) -0.2380863E-01 Hb(Abramov) 0.1353428E-02 Ex_ueg -0.6328297E-02 Ec_ueg -0.1249239E-02 Delta_ex -0.6438091E-02 Delta_ec 0.1134762E-02 Delta_et -0.1040443E-01 Pxc 0.5065720E+01 Qxc -0.5673515E+01 3,+1 53 3 -1 -3.116038 -0.684250 1.740341 Rho 0.1425224E+00 |GRAD(Rho)| 0.6416907E-14 GRAD(Rho)x 0.2068929E-15 GRAD(Rho)y -0.6401943E-14 GRAD(Rho)z 0.3860302E-15 Laplacian 0.5656104E+00 (-1/4)Del**2(Rho)) -0.1414026E+00 Diamond 0.1125091E+01 Metallicity 0.4737700E+01 Ellipticity 0.1062544E+00 Gb(Abramov) 0.2059222E+00 Vb(Abramov) -0.2704419E+00 Hb(Abramov) -0.6451965E-01 Ex_ueg -0.5498309E-01 Ec_ueg -0.7966570E-02 Delta_ex -0.6048803E-01 Delta_ec 0.1543097E-01 Delta_et -0.2058372E+00 Pxc 0.6901727E+01 Qxc -0.3919910E+01 3,-1 54 3 -1 -3.001668 3.485032 0.178190 Rho 0.2463484E+00 |GRAD(Rho)| 0.4896614E-15 GRAD(Rho)x 0.3039019E-15 GRAD(Rho)y -0.3558352E-15 GRAD(Rho)z 0.1441989E-15 Laplacian 0.9056487E+00 (-1/4)Del**2(Rho)) -0.2264122E+00 Diamond 0.3280894E+01 Metallicity 0.7366076E+01 Ellipticity 0.6822503E-02 Gb(Abramov) 0.4289030E+00 Vb(Abramov) -0.6313938E+00 Hb(Abramov) -0.2024908E+00 Ex_ueg -0.1140560E+00 Ec_ueg -0.1487906E-01 Delta_ex -0.1100452E+00 Delta_ec 0.1962745E-01 Delta_et -0.2710690E+00 Pxc 0.7665535E+01 Qxc -0.5606699E+01 3,-1 55 3 +1 -1.047464 2.258395 1.492181 Rho 0.2395814E-01 |GRAD(Rho)| 0.2070083E-14 GRAD(Rho)x 0.7399738E-15 GRAD(Rho)y 0.9009547E-15 GRAD(Rho)z 0.1710545E-14 Laplacian 0.8670676E-01 (-1/4)Del**2(Rho)) -0.2167669E-01 Diamond 0.9402107E-02 Metallicity 0.1582397E+01 Ellipticity -0.2685955E+01 Gb(Abramov) 0.2016798E-01 Vb(Abramov) -0.1865927E-01 Hb(Abramov) 0.1508709E-02 Ex_ueg -0.5101007E-02 Ec_ueg -0.1036403E-02 Delta_ex -0.5183201E-02 Delta_ec 0.1206018E-02 Delta_et -0.1060444E-01 Pxc 0.4921839E+01 Qxc -0.4297779E+01 3,+1 56 3 -1 -1.706661 0.469443 1.678819 Rho 0.5005889E-01 |GRAD(Rho)| 0.1362473E-15 GRAD(Rho)x -0.1158783E-15 GRAD(Rho)y -0.6764320E-16 GRAD(Rho)z -0.2366271E-16 Laplacian 0.1988734E+00 (-1/4)Del**2(Rho)) -0.4971834E-01 Diamond 0.1039802E+00 Metallicity 0.2355981E+01 Ellipticity 0.1352988E-01 Gb(Abramov) 0.5266814E-01 Vb(Abramov) -0.5561794E-01 Hb(Abramov) -0.2949801E-02 Ex_ueg -0.1362574E-01 Ec_ueg -0.2418129E-02 Delta_ex -0.1650390E-01 Delta_ec 0.6156419E-02 Delta_et -0.6500408E-01 Pxc 0.5634825E+01 Qxc -0.2680763E+01 3,-1 57 3 -1 -1.992433 0.753503 2.924586 Rho 0.7526093E-01 |GRAD(Rho)| 0.1463746E-15 GRAD(Rho)x 0.6292777E-16 GRAD(Rho)y 0.1318796E-15 GRAD(Rho)z -0.8566891E-17 Laplacian 0.3107144E+00 (-1/4)Del**2(Rho)) -0.7767859E-01 Diamond 0.2837168E+00 Metallicity 0.2975326E+01 Ellipticity 0.1141817E-01 Gb(Abramov) 0.9030558E-01 Vb(Abramov) -0.1029326E+00 Hb(Abramov) -0.1262699E-01 Ex_ueg -0.2346810E-01 Ec_ueg -0.3852694E-02 Delta_ex -0.2861930E-01 Delta_ec 0.9633727E-02 Delta_et -0.1128993E+00 Pxc 0.6091348E+01 Qxc -0.2970740E+01 3,-1 58 3 -1 -1.846014 2.707330 -0.438348 Rho 0.1715904E+00 |GRAD(Rho)| 0.3327139E-15 GRAD(Rho)x -0.1926898E-15 GRAD(Rho)y 0.7354279E-16 GRAD(Rho)z 0.2610759E-15 Laplacian 0.7136662E+00 (-1/4)Del**2(Rho)) -0.1784166E+00 Diamond 0.1679732E+01 Metallicity 0.5116110E+01 Ellipticity 0.1575910E-01 Gb(Abramov) 0.2710775E+00 Vb(Abramov) -0.3637384E+00 Hb(Abramov) -0.9266093E-01 Ex_ueg -0.7042214E-01 Ec_ueg -0.9839653E-02 Delta_ex -0.7907347E-01 Delta_ec 0.1720294E-01 Delta_et -0.2321217E+00 Pxc 0.7156973E+01 Qxc -0.4596508E+01 3,-1 59 3 -1 -1.840109 3.228708 1.112361 Rho 0.1959085E+00 |GRAD(Rho)| 0.3199696E-14 GRAD(Rho)x -0.2004609E-14 GRAD(Rho)y -0.2280294E-14 GRAD(Rho)z 0.1009880E-14 Laplacian 0.7309319E+00 (-1/4)Del**2(Rho)) -0.1827330E+00 Diamond 0.2061985E+01 Metallicity 0.6230053E+01 Ellipticity 0.5477292E-01 Gb(Abramov) 0.3115614E+00 Vb(Abramov) -0.4403897E+00 Hb(Abramov) -0.1288284E+00 Ex_ueg -0.8403422E-01 Ec_ueg -0.1144468E-01 Delta_ex -0.8406095E-01 Delta_ec 0.1756319E-01 Delta_et -0.2419087E+00 Pxc 0.7342644E+01 Qxc -0.4786201E+01 3,-1 60 3 -1 -1.832621 -0.767350 2.521129 Rho 0.1062792E+00 |GRAD(Rho)| 0.3163506E-15 GRAD(Rho)x 0.1830269E-15 GRAD(Rho)y -0.2577149E-15 GRAD(Rho)z 0.1272582E-16 Laplacian 0.4673250E+00 (-1/4)Del**2(Rho)) -0.1168313E+00 Diamond 0.6560148E+00 Metallicity 0.3516206E+01 Ellipticity 0.5039445E-01 Gb(Abramov) 0.1463546E+00 Vb(Abramov) -0.1758780E+00 Hb(Abramov) -0.2952337E-01 Ex_ueg -0.3718055E-01 Ec_ueg -0.5706966E-02 Delta_ex -0.4667631E-01 Delta_ec 0.1371492E-01 Delta_et -0.1735624E+00 Pxc 0.6514942E+01 Qxc -0.3403323E+01 3,-1 61 3 +1 2.226196 1.487763 -1.004050 Rho 0.2090664E-01 |GRAD(Rho)| 0.4913582E-16 GRAD(Rho)x -0.4277504E-16 GRAD(Rho)y -0.2235397E-16 GRAD(Rho)z 0.9215483E-17 Laplacian 0.7246508E-01 (-1/4)Del**2(Rho)) -0.1811627E-01 Diamond 0.5787993E-02 Metallicity 0.1508776E+01 Ellipticity -0.2055466E+01 Gb(Abramov) 0.1663308E-01 Vb(Abramov) -0.1514988E-01 Hb(Abramov) 0.1483192E-02 Ex_ueg -0.4253671E-02 Ec_ueg -0.8849145E-03 Delta_ex -0.4074242E-02 Delta_ec 0.8302176E-03 Delta_et -0.7149242E-02 Pxc 0.4806873E+01 Qxc -0.4907439E+01 3,+1 62 3 +1 0.012808 2.690257 -0.045142 Rho 0.3764225E-02 |GRAD(Rho)| 0.2981388E-16 GRAD(Rho)x -0.3112455E-17 GRAD(Rho)y -0.2958975E-16 GRAD(Rho)z -0.1904520E-17 Laplacian 0.1512911E-01 (-1/4)Del**2(Rho)) -0.3782277E-02 Diamond 0.1846307E-03 Metallicity 0.4148832E+00 Ellipticity -0.1240395E+01 Gb(Abramov) 0.2783052E-02 Vb(Abramov) -0.1783827E-02 Hb(Abramov) 0.9992251E-03 Ex_ueg -0.4324666E-03 Ec_ueg -0.9412626E-04 Delta_ex -0.6365853E-03 Delta_ec 0.3400461E-03 Delta_et -0.1751713E-02 Pxc 0.4594537E+01 Qxc -0.1872056E+01 3,+1 63 3 +3 1.128523 1.089791 1.151783 Rho 0.4066656E-02 |GRAD(Rho)| 0.1187868E-15 GRAD(Rho)x -0.8420339E-16 GRAD(Rho)y -0.8069526E-16 GRAD(Rho)z 0.2254678E-16 Laplacian 0.1547736E-01 (-1/4)Del**2(Rho)) -0.3869340E-02 Diamond 0.8769080E-04 Metallicity 0.4612949E+00 Ellipticity -0.1954490E+00 Gb(Abramov) 0.2877045E-02 Vb(Abramov) -0.1884749E-02 Hb(Abramov) 0.9922956E-03 Ex_ueg -0.4794040E-03 Ec_ueg -0.1069710E-03 Delta_ex -0.5127134E-03 Delta_ec 0.8172611E-04 Delta_et -0.5839731E-03 Pxc 0.4481626E+01 Qxc -0.6273557E+01 3,+3 64 3 -1 -1.139619 0.075190 -2.137893 Rho 0.6102905E-02 |GRAD(Rho)| 0.9483540E-17 GRAD(Rho)x -0.3594350E-18 GRAD(Rho)y 0.5185700E-17 GRAD(Rho)z -0.7932014E-17 Laplacian 0.2366924E-01 (-1/4)Del**2(Rho)) -0.5917309E-02 Diamond 0.9738665E-03 Metallicity 0.5933668E+00 Ellipticity 0.3234023E+00 Gb(Abramov) 0.4530062E-02 Vb(Abramov) -0.3142814E-02 Hb(Abramov) 0.1387247E-02 Ex_ueg -0.8236964E-03 Ec_ueg -0.1946797E-03 Delta_ex -0.1403157E-02 Delta_ec 0.1065807E-02 Delta_et -0.6018491E-02 Pxc 0.4231033E+01 Qxc -0.1316521E+01 3,-1 65 3 +1 0.635483 0.479792 1.792666 Rho 0.6851414E-02 |GRAD(Rho)| 0.6057018E-15 GRAD(Rho)x 0.3142655E-15 GRAD(Rho)y 0.2239902E-15 GRAD(Rho)z 0.4668407E-15 Laplacian 0.2638556E-01 (-1/4)Del**2(Rho)) -0.6596391E-02 Diamond 0.5056635E-03 Metallicity 0.6454766E+00 Ellipticity -0.1349662E+01 Gb(Abramov) 0.5107230E-02 Vb(Abramov) -0.3618069E-02 Hb(Abramov) 0.1489161E-02 Ex_ueg -0.9610782E-03 Ec_ueg -0.2274366E-03 Delta_ex -0.1130996E-02 Delta_ec 0.3575678E-03 Delta_et -0.2316042E-02 Pxc 0.4225697E+01 Qxc -0.3163026E+01 3,+1 66 3 +1 -0.597944 -0.626135 1.502839 Rho 0.1093520E-01 |GRAD(Rho)| 0.1451556E-15 GRAD(Rho)x -0.5708764E-16 GRAD(Rho)y -0.2346796E-16 GRAD(Rho)z 0.1313788E-15 Laplacian 0.4192219E-01 (-1/4)Del**2(Rho)) -0.1048055E-01 Diamond 0.1511442E-02 Metallicity 0.8855507E+00 Ellipticity -0.1526661E+01 Gb(Abramov) 0.8533875E-02 Vb(Abramov) -0.6587202E-02 Hb(Abramov) 0.1946673E-02 Ex_ueg -0.1792616E-02 Ec_ueg -0.4106398E-03 Delta_ex -0.2021566E-02 Delta_ec 0.5631079E-03 Delta_et -0.4111831E-02 Pxc 0.4365421E+01 Qxc -0.3590016E+01 3,+1 67 3 +1 -0.745452 0.457414 -1.908558 Rho 0.5348111E-02 |GRAD(Rho)| 0.6260965E-17 GRAD(Rho)x 0.2711248E-17 GRAD(Rho)y 0.5468572E-17 GRAD(Rho)z -0.1394106E-17 Laplacian 0.1998962E-01 (-1/4)Del**2(Rho)) -0.4997404E-02 Diamond 0.3626981E-03 Metallicity 0.5638229E+00 Ellipticity -0.1613764E+01 Gb(Abramov) 0.3801211E-02 Vb(Abramov) -0.2605018E-02 Hb(Abramov) 0.1196193E-02 Ex_ueg -0.6907469E-03 Ec_ueg -0.1619241E-03 Delta_ex -0.8816148E-03 Delta_ec 0.4057369E-03 Delta_et -0.2338179E-02 Pxc 0.4265869E+01 Qxc -0.2172873E+01 3,+1 68 3 +1 0.576226 1.720137 0.526021 Rho 0.7156153E-02 |GRAD(Rho)| 0.9108812E-17 GRAD(Rho)x -0.7413374E-17 GRAD(Rho)y 0.1598754E-17 GRAD(Rho)z 0.5045427E-17 Laplacian 0.2789720E-01 (-1/4)Del**2(Rho)) -0.6974301E-02 Diamond 0.5642892E-03 Metallicity 0.6564252E+00 Ellipticity -0.1348004E+01 Gb(Abramov) 0.5412551E-02 Vb(Abramov) -0.3850802E-02 Hb(Abramov) 0.1561749E-02 Ex_ueg -0.1018493E-02 Ec_ueg -0.2408492E-03 Delta_ex -0.1207184E-02 Delta_ec 0.3750400E-03 Delta_et -0.2459318E-02 Pxc 0.4228757E+01 Qxc -0.3218813E+01 3,+1 69 3 +1 1.590926 -0.597404 -0.535066 Rho 0.9412230E-02 |GRAD(Rho)| 0.1488001E-16 GRAD(Rho)x 0.3594378E-17 GRAD(Rho)y 0.2163383E-17 GRAD(Rho)z -0.1427638E-16 Laplacian 0.3823173E-01 (-1/4)Del**2(Rho)) -0.9557934E-02 Diamond 0.1108995E-02 Metallicity 0.7562698E+00 Ellipticity -0.1390012E+01 Gb(Abramov) 0.7576685E-02 Vb(Abramov) -0.5595437E-02 Hb(Abramov) 0.1981249E-02 Ex_ueg -0.1467715E-02 Ec_ueg -0.3414665E-03 Delta_ex -0.1767873E-02 Delta_ec 0.5036497E-03 Delta_et -0.3550061E-02 Pxc 0.4298270E+01 Qxc -0.3510125E+01 3,+1 70 3 +1 1.737026 0.493624 0.541442 Rho 0.7185667E-02 |GRAD(Rho)| 0.2741200E-14 GRAD(Rho)x -0.1837081E-14 GRAD(Rho)y -0.1993063E-14 GRAD(Rho)z -0.4086694E-15 Laplacian 0.2744245E-01 (-1/4)Del**2(Rho)) -0.6860611E-02 Diamond 0.5524146E-03 Metallicity 0.6718962E+00 Ellipticity -0.1359194E+01 Gb(Abramov) 0.5342011E-02 Vb(Abramov) -0.3823410E-02 Hb(Abramov) 0.1518601E-02 Ex_ueg -0.1024097E-02 Ec_ueg -0.2421505E-03 Delta_ex -0.1185416E-02 Delta_ec 0.3630053E-03 Delta_et -0.2388203E-02 Pxc 0.4229177E+01 Qxc -0.3265560E+01 3,+1 71 3 -1 -0.612936 1.574952 -3.070193 Rho 0.1400879E+00 |GRAD(Rho)| 0.3792439E-15 GRAD(Rho)x 0.2753602E-15 GRAD(Rho)y 0.1692711E-15 GRAD(Rho)z 0.1983683E-15 Laplacian 0.5625033E+00 (-1/4)Del**2(Rho)) -0.1406258E+00 Diamond 0.1093686E+01 Metallicity 0.4629021E+01 Ellipticity 0.1047590E+00 Gb(Abramov) 0.2022439E+00 Vb(Abramov) -0.2638619E+00 Hb(Abramov) -0.6161804E-01 Ex_ueg -0.5373442E-01 Ec_ueg -0.7812048E-02 Delta_ex -0.5988163E-01 Delta_ec 0.1536428E-01 Delta_et -0.2042866E+00 Pxc 0.6878404E+01 Qxc -0.3897457E+01 3,-1 72 3 +1 0.317535 -1.757685 -0.591799 Rho 0.7847583E-02 |GRAD(Rho)| 0.2648277E-17 GRAD(Rho)x 0.5434577E-18 GRAD(Rho)y 0.2585753E-17 GRAD(Rho)z 0.1786148E-18 Laplacian 0.3077350E-01 (-1/4)Del**2(Rho)) -0.7693375E-02 Diamond 0.1029780E-02 Metallicity 0.6939521E+00 Ellipticity -0.2176796E+01 Gb(Abramov) 0.6018722E-02 Vb(Abramov) -0.4344069E-02 Hb(Abramov) 0.1674653E-02 Ex_ueg -0.1151771E-02 Ec_ueg -0.2714417E-03 Delta_ex -0.1527924E-02 Delta_ec 0.7082482E-03 Delta_et -0.4498363E-02 Pxc 0.4243163E+01 Qxc -0.2157329E+01 3,+1 73 3 -1 -0.449270 1.679481 1.916682 Rho 0.4749268E-01 |GRAD(Rho)| 0.9130514E-16 GRAD(Rho)x 0.3941901E-16 GRAD(Rho)y 0.6200916E-16 GRAD(Rho)z 0.5419994E-16 Laplacian 0.1867301E+00 (-1/4)Del**2(Rho)) -0.4668253E-01 Diamond 0.8583878E-01 Metallicity 0.2298493E+01 Ellipticity 0.7262579E-01 Gb(Abramov) 0.4900494E-01 Vb(Abramov) -0.5132734E-01 Hb(Abramov) -0.2322401E-02 Ex_ueg -0.1270244E-01 Ec_ueg -0.2276754E-02 Delta_ex -0.1506080E-01 Delta_ec 0.5366040E-02 Delta_et -0.5577747E-01 Pxc 0.5579189E+01 Qxc -0.2806689E+01 3,-1 74 3 -1 -0.803564 1.903470 3.156360 Rho 0.1911957E+00 |GRAD(Rho)| 0.1960868E-15 GRAD(Rho)x -0.3767603E-16 GRAD(Rho)y 0.1173378E-15 GRAD(Rho)z -0.1525201E-15 Laplacian 0.7185771E+00 (-1/4)Del**2(Rho)) -0.1796443E+00 Diamond 0.1955778E+01 Metallicity 0.6085133E+01 Ellipticity 0.4728053E-01 Gb(Abramov) 0.3019560E+00 Vb(Abramov) -0.4242678E+00 Hb(Abramov) -0.1223118E+00 Ex_ueg -0.8134969E-01 Ec_ueg -0.1113100E-01 Delta_ex -0.8203883E-01 Delta_ec 0.1721322E-01 Delta_et -0.2360102E+00 Pxc 0.7308388E+01 Qxc -0.4766037E+01 3,-1 75 3 -1 -0.417664 -1.879912 2.740809 Rho 0.1696140E+00 |GRAD(Rho)| 0.5016678E-13 GRAD(Rho)x 0.4118098E-14 GRAD(Rho)y -0.3945837E-13 GRAD(Rho)z 0.3070479E-13 Laplacian 0.7056103E+00 (-1/4)Del**2(Rho)) -0.1764026E+00 Diamond 0.1639830E+01 Metallicity 0.5075564E+01 Ellipticity 0.1729959E-01 Gb(Abramov) 0.2668255E+00 Vb(Abramov) -0.3572484E+00 Hb(Abramov) -0.9042291E-01 Ex_ueg -0.6934267E-01 Ec_ueg -0.9710697E-02 Delta_ex -0.7797103E-01 Delta_ec 0.1709049E-01 Delta_et -0.2303935E+00 Pxc 0.7140854E+01 Qxc -0.4562247E+01 3,-1 76 3 -1 -0.736005 2.446747 -1.848884 Rho 0.1051402E+00 |GRAD(Rho)| 0.1387844E-14 GRAD(Rho)x 0.1306437E-14 GRAD(Rho)y 0.4600371E-15 GRAD(Rho)z 0.8775261E-16 Laplacian 0.4642939E+00 (-1/4)Del**2(Rho)) -0.1160735E+00 Diamond 0.6449601E+00 Metallicity 0.3476175E+01 Ellipticity 0.5049401E-01 Gb(Abramov) 0.1446309E+00 Vb(Abramov) -0.1731884E+00 Hb(Abramov) -0.2855745E-01 Ex_ueg -0.3665024E-01 Ec_ueg -0.5637466E-02 Delta_ex -0.4628410E-01 Delta_ec 0.1370400E-01 Delta_et -0.1731045E+00 Pxc 0.6501191E+01 Qxc -0.3377416E+01 3,-1 77 3 -1 -0.103509 2.990218 -3.233134 Rho 0.2316527E+00 |GRAD(Rho)| 0.4094257E-15 GRAD(Rho)x 0.5953625E-16 GRAD(Rho)y -0.2533780E-15 GRAD(Rho)z 0.3160449E-15 Laplacian 0.8637631E+00 (-1/4)Del**2(Rho)) -0.2159408E+00 Diamond 0.2925132E+01 Metallicity 0.6970773E+01 Ellipticity 0.8570424E-02 Gb(Abramov) 0.3948395E+00 Vb(Abramov) -0.5737383E+00 Hb(Abramov) -0.1788988E+00 Ex_ueg -0.1050755E+00 Ec_ueg -0.1386400E-01 Delta_ex -0.1033886E+00 Delta_ec 0.1925756E-01 Delta_et -0.2662866E+00 Pxc 0.7579021E+01 Qxc -0.5368725E+01 3,-1 78 3 -1 -0.021633 -1.948451 -0.892230 Rho 0.8412351E-02 |GRAD(Rho)| 0.1472608E-16 GRAD(Rho)x 0.1958946E-17 GRAD(Rho)y 0.1199054E-16 GRAD(Rho)z 0.8321481E-17 Laplacian 0.3265148E-01 (-1/4)Del**2(Rho)) -0.8162870E-02 Diamond 0.1839845E-02 Metallicity 0.7343548E+00 Ellipticity 0.7149800E+00 Gb(Abramov) 0.6440987E-02 Vb(Abramov) -0.4719104E-02 Hb(Abramov) 0.1721883E-02 Ex_ueg -0.1263596E-02 Ec_ueg -0.2965920E-03 Delta_ex -0.1943634E-02 Delta_ec 0.1281259E-02 Delta_et -0.8035656E-02 Pxc 0.4260384E+01 Qxc -0.1516971E+01 3,-1 79 3 -1 -0.660695 -0.513284 -0.458014 Rho 0.2111254E+00 |GRAD(Rho)| 0.1784756E-14 GRAD(Rho)x 0.1030426E-14 GRAD(Rho)y 0.1026956E-14 GRAD(Rho)z 0.1033895E-14 Laplacian 0.6132847E+00 (-1/4)Del**2(Rho)) -0.1533212E+00 Diamond 0.1784777E+01 Metallicity 0.8411081E+01 Ellipticity 0.5340446E-02 Gb(Abramov) 0.3171469E+00 Vb(Abramov) -0.4809726E+00 Hb(Abramov) -0.1638257E+00 Ex_ueg -0.9284795E-01 Ec_ueg -0.1246598E-01 Delta_ex -0.7120628E-01 Delta_ec 0.1322018E-01 Delta_et -0.1788057E+00 Pxc 0.7448109E+01 Qxc -0.5386180E+01 3,-1 80 3 -1 0.416269 0.382232 -0.482960 Rho 0.1658027E+00 |GRAD(Rho)| 0.2467259E-11 GRAD(Rho)x -0.1569165E-11 GRAD(Rho)y -0.1392187E-11 GRAD(Rho)z 0.1298808E-11 Laplacian 0.4162578E+00 (-1/4)Del**2(Rho)) -0.1040644E+00 Diamond 0.9662853E+00 Metallicity 0.8283936E+01 Ellipticity 0.6385400E-02 Gb(Abramov) 0.2130535E+00 Vb(Abramov) -0.3220426E+00 Hb(Abramov) -0.1089891E+00 Ex_ueg -0.6727295E-01 Ec_ueg -0.9462673E-02 Delta_ex -0.4595387E-01 Delta_ec 0.1052996E-01 Delta_et -0.1426328E+00 Pxc 0.7109297E+01 Qxc -0.4364106E+01 3,-1 81 3 -1 -0.478560 0.434702 0.498627 Rho 0.1628056E+00 |GRAD(Rho)| 0.3895281E-13 GRAD(Rho)x 0.1539047E-13 GRAD(Rho)y -0.2525757E-13 GRAD(Rho)z -0.2534778E-13 Laplacian 0.4059688E+00 (-1/4)Del**2(Rho)) -0.1014922E+00 Diamond 0.9233341E+00 Metallicity 0.8239533E+01 Ellipticity 0.8019563E-02 Gb(Abramov) 0.2070362E+00 Vb(Abramov) -0.3125802E+00 Hb(Abramov) -0.1055440E+00 Ex_ueg -0.6565645E-01 Ec_ueg -0.9268231E-02 Delta_ex -0.4462804E-01 Delta_ec 0.1033873E-01 Delta_et -0.1397685E+00 Pxc 0.7084032E+01 Qxc -0.4316588E+01 3,-1 82 3 -1 1.658345 1.817973 -0.481341 Rho 0.3490898E-01 |GRAD(Rho)| 0.2080633E-16 GRAD(Rho)x -0.8494999E-17 GRAD(Rho)y 0.9110157E-17 GRAD(Rho)z -0.1666564E-16 Laplacian 0.1287611E+00 (-1/4)Del**2(Rho)) -0.3219027E-01 Diamond 0.3726350E-01 Metallicity 0.1995525E+01 Ellipticity 0.1988816E+00 Gb(Abramov) 0.3216626E-01 Vb(Abramov) -0.3214225E-01 Hb(Abramov) 0.2400949E-04 Ex_ueg -0.8426254E-02 Ec_ueg -0.1599488E-02 Delta_ex -0.9499701E-02 Delta_ec 0.3499782E-02 Delta_et -0.3350777E-01 Pxc 0.5268094E+01 Qxc -0.2714370E+01 3,-1 83 3 +1 2.848236 -0.076841 0.039699 Rho 0.4138001E-02 |GRAD(Rho)| 0.2291968E-14 GRAD(Rho)x 0.1040062E-15 GRAD(Rho)y -0.1820547E-14 GRAD(Rho)z 0.1388492E-14 Laplacian 0.1630765E-01 (-1/4)Del**2(Rho)) -0.4076912E-02 Diamond 0.2485421E-03 Metallicity 0.4506848E+00 Ellipticity -0.1646133E+01 Gb(Abramov) 0.3024175E-02 Vb(Abramov) -0.1971438E-02 Hb(Abramov) 0.1052737E-02 Ex_ueg -0.4906508E-03 Ec_ueg -0.1100082E-03 Delta_ex -0.7267142E-03 Delta_ec 0.4145461E-03 Delta_et -0.2167402E-02 Pxc 0.4460130E+01 Qxc -0.1753036E+01 3,+1 84 3 -1 0.206752 -3.064455 3.455644 Rho 0.2470600E+00 |GRAD(Rho)| 0.8636996E-14 GRAD(Rho)x 0.2208222E-14 GRAD(Rho)y 0.5878110E-14 GRAD(Rho)z -0.5930369E-14 Laplacian 0.9156279E+00 (-1/4)Del**2(Rho)) -0.2289070E+00 Diamond 0.3321676E+01 Metallicity 0.7320908E+01 Ellipticity 0.6256556E-02 Gb(Abramov) 0.4319058E+00 Vb(Abramov) -0.6349046E+00 Hb(Abramov) -0.2029988E+00 Ex_ueg -0.1144955E+00 Ec_ueg -0.1492852E-01 Delta_ex -0.1113066E+00 Delta_ec 0.1976324E-01 Delta_et -0.2726683E+00 Pxc 0.7669582E+01 Qxc -0.5632004E+01 3,-1 85 3 +1 1.250629 -2.189084 1.236129 Rho 0.3132099E-01 |GRAD(Rho)| 0.1961217E-12 GRAD(Rho)x -0.1378720E-12 GRAD(Rho)y 0.8163615E-13 GRAD(Rho)z 0.1130954E-12 Laplacian 0.1273600E+00 (-1/4)Del**2(Rho)) -0.3184001E-01 Diamond 0.2320076E-01 Metallicity 0.1683859E+01 Ellipticity -0.6141751E+01 Gb(Abramov) 0.3016235E-01 Vb(Abramov) -0.2848470E-01 Hb(Abramov) 0.1677654E-02 Ex_ueg -0.7291760E-02 Ec_ueg -0.1411945E-02 Delta_ex -0.8454604E-02 Delta_ec 0.2229662E-02 Delta_et -0.2077117E-01 Pxc 0.5164338E+01 Qxc -0.3791877E+01 3,+1 86 3 -1 0.411625 -0.532909 0.450386 Rho 0.1623154E+00 |GRAD(Rho)| 0.4783089E-15 GRAD(Rho)x 0.3122502E-15 GRAD(Rho)y -0.2428613E-15 GRAD(Rho)z 0.2688821E-15 Laplacian 0.4034914E+00 (-1/4)Del**2(Rho)) -0.1008729E+00 Diamond 0.9181906E+00 Metallicity 0.8248561E+01 Ellipticity 0.6029728E-02 Gb(Abramov) 0.2059246E+00 Vb(Abramov) -0.3109763E+00 Hb(Abramov) -0.1050517E+00 Ex_ueg -0.6539299E-01 Ec_ueg -0.9236479E-02 Delta_ex -0.4435680E-01 Delta_ec 0.1034441E-01 Delta_et -0.1399437E+00 Pxc 0.7079861E+01 Qxc -0.4287997E+01 3,-1 87 3 -1 1.895187 0.624161 -1.626259 Rho 0.4487100E-01 |GRAD(Rho)| 0.4075847E-16 GRAD(Rho)x -0.3021367E-16 GRAD(Rho)y 0.5977088E-17 GRAD(Rho)z 0.2669573E-16 Laplacian 0.1751079E+00 (-1/4)Del**2(Rho)) -0.4377697E-01 Diamond 0.7422634E-01 Metallicity 0.2229720E+01 Ellipticity 0.5972450E-01 Gb(Abramov) 0.4545305E-01 Vb(Abramov) -0.4712912E-01 Hb(Abramov) -0.1676076E-02 Ex_ueg -0.1177622E-01 Ec_ueg -0.2133387E-02 Delta_ex -0.1390833E-01 Delta_ec 0.5008740E-02 Delta_et -0.5129040E-01 Pxc 0.5519966E+01 Qxc -0.2776813E+01 3,-1 88 3 -1 0.690868 -1.676641 1.861160 Rho 0.4944642E-01 |GRAD(Rho)| 0.4413357E-16 GRAD(Rho)x -0.1567974E-16 GRAD(Rho)y -0.1347036E-16 GRAD(Rho)z -0.3899316E-16 Laplacian 0.1935758E+00 (-1/4)Del**2(Rho)) -0.4839396E-01 Diamond 0.9378754E-01 Metallicity 0.2371301E+01 Ellipticity 0.3412103E-01 Gb(Abramov) 0.5138875E-01 Vb(Abramov) -0.5438354E-01 Hb(Abramov) -0.2994789E-02 Ex_ueg -0.1340391E-01 Ec_ueg -0.2384297E-02 Delta_ex -0.1576369E-01 Delta_ec 0.5544329E-02 Delta_et -0.5823238E-01 Pxc 0.5621745E+01 Qxc -0.2843210E+01 3,-1 89 3 -1 0.574472 2.769692 2.018478 Rho 0.1122217E+00 |GRAD(Rho)| 0.8957616E-13 GRAD(Rho)x -0.5053350E-13 GRAD(Rho)y -0.1888819E-13 GRAD(Rho)z 0.7150867E-13 Laplacian 0.4716265E+00 (-1/4)Del**2(Rho)) -0.1179066E+00 Diamond 0.6820374E+00 Metallicity 0.3814838E+01 Ellipticity 0.2873648E-01 Gb(Abramov) 0.1535702E+00 Vb(Abramov) -0.1892338E+00 Hb(Abramov) -0.3566358E-01 Ex_ueg -0.3997796E-01 Ec_ueg -0.6071166E-02 Delta_ex -0.4733948E-01 Delta_ec 0.1302532E-01 Delta_et -0.1657181E+00 Pxc 0.6584891E+01 Qxc -0.3634419E+01 3,-1 90 3 -1 1.673244 -1.737219 0.517762 Rho 0.5897717E-01 |GRAD(Rho)| 0.8485629E-16 GRAD(Rho)x 0.4397626E-16 GRAD(Rho)y -0.6604570E-16 GRAD(Rho)z -0.3007729E-16 Laplacian 0.2314467E+00 (-1/4)Del**2(Rho)) -0.5786168E-01 Diamond 0.1447335E+00 Metallicity 0.2660533E+01 Ellipticity 0.1958268E-01 Gb(Abramov) 0.6423161E-01 Vb(Abramov) -0.7060153E-01 Hb(Abramov) -0.6369925E-02 Ex_ueg -0.1695497E-01 Ec_ueg -0.2916797E-02 Delta_ex -0.1979131E-01 Delta_ec 0.6756495E-02 Delta_et -0.7428373E-01 Pxc 0.5812872E+01 Qxc -0.2929228E+01 3,-1 91 3 -1 1.117428 -1.875016 3.242659 Rho 0.2022355E+00 |GRAD(Rho)| 0.1344889E-15 GRAD(Rho)x 0.1269059E-15 GRAD(Rho)y 0.3659182E-17 GRAD(Rho)z -0.4437097E-16 Laplacian 0.7482217E+00 (-1/4)Del**2(Rho)) -0.1870554E+00 Diamond 0.2192019E+01 Metallicity 0.6417195E+01 Ellipticity 0.3828610E-01 Gb(Abramov) 0.3247655E+00 Vb(Abramov) -0.4624755E+00 Hb(Abramov) -0.1377100E+00 Ex_ueg -0.8767214E-01 Ec_ueg -0.1186776E-01 Delta_ex -0.8674137E-01 Delta_ec 0.1781368E-01 Delta_et -0.2460171E+00 Pxc 0.7387423E+01 Qxc -0.4869369E+01 3,-1 92 3 +1 1.576337 -0.973366 2.231022 Rho 0.2109207E-01 |GRAD(Rho)| 0.3964066E-16 GRAD(Rho)x -0.1024904E-16 GRAD(Rho)y -0.1694248E-16 GRAD(Rho)z -0.3434081E-16 Laplacian 0.7283898E-01 (-1/4)Del**2(Rho)) -0.1820974E-01 Diamond 0.5545446E-02 Metallicity 0.1523285E+01 Ellipticity -0.1875109E+01 Gb(Abramov) 0.1676294E-01 Vb(Abramov) -0.1531613E-01 Hb(Abramov) 0.1446809E-02 Ex_ueg -0.4304050E-02 Ec_ueg -0.8940437E-03 Delta_ex -0.4058474E-02 Delta_ec 0.7508178E-03 Delta_et -0.6520021E-02 Pxc 0.4814138E+01 Qxc -0.5405405E+01 3,+1 93 3 +1 1.819215 1.831307 1.837599 Rho 0.1138330E-01 |GRAD(Rho)| 0.1438613E-16 GRAD(Rho)x 0.8008778E-17 GRAD(Rho)y -0.8606929E-17 GRAD(Rho)z -0.8291027E-17 Laplacian 0.5427056E-01 (-1/4)Del**2(Rho)) -0.1356764E-01 Diamond 0.1978437E-02 Metallicity 0.7314131E+00 Ellipticity -0.1257639E+01 Gb(Abramov) 0.1069902E-01 Vb(Abramov) -0.7830397E-02 Hb(Abramov) 0.2868622E-02 Ex_ueg -0.1891223E-02 Ec_ueg -0.4311755E-03 Delta_ex -0.2617059E-02 Delta_ec 0.6798170E-03 Delta_et -0.5051407E-02 Pxc 0.4386203E+01 Qxc -0.3849653E+01 3,+1 94 3 +1 0.978924 2.101662 -1.423740 Rho 0.2794055E-01 |GRAD(Rho)| 0.5604154E-14 GRAD(Rho)x -0.3452422E-14 GRAD(Rho)y 0.9893611E-15 GRAD(Rho)z -0.4302150E-14 Laplacian 0.1058656E+00 (-1/4)Del**2(Rho)) -0.2646639E-01 Diamond 0.1462307E-01 Metallicity 0.1674621E+01 Ellipticity -0.2996677E+01 Gb(Abramov) 0.2503113E-01 Vb(Abramov) -0.2359586E-01 Hb(Abramov) 0.1435266E-02 Ex_ueg -0.6261787E-02 Ec_ueg -0.1237876E-02 Delta_ex -0.6641661E-02 Delta_ec 0.1543250E-02 Delta_et -0.1403223E-01 Pxc 0.5058493E+01 Qxc -0.4303684E+01 3,+1 95 3 -1 1.710884 2.939935 0.705923 Rho 0.1749458E+00 |GRAD(Rho)| 0.6151128E-15 GRAD(Rho)x -0.3356961E-15 GRAD(Rho)y 0.1329164E-15 GRAD(Rho)z 0.4980012E-15 Laplacian 0.7289310E+00 (-1/4)Del**2(Rho)) -0.1822328E+00 Diamond 0.1771373E+01 Metallicity 0.5173281E+01 Ellipticity 0.2373496E-01 Gb(Abramov) 0.2786120E+00 Vb(Abramov) -0.3749913E+00 Hb(Abramov) -0.9637928E-01 Ex_ueg -0.7226420E-01 Ec_ueg -0.1005910E-01 Delta_ex -0.8128325E-01 Delta_ec 0.1770422E-01 Delta_et -0.2400326E+00 Pxc 0.7183964E+01 Qxc -0.4591180E+01 3,-1 96 3 -1 0.752685 2.827441 -2.005968 Rho 0.8931436E-01 |GRAD(Rho)| 0.1287908E-15 GRAD(Rho)x 0.3218725E-16 GRAD(Rho)y 0.1151016E-15 GRAD(Rho)z 0.4798611E-16 Laplacian 0.3718322E+00 (-1/4)Del**2(Rho)) -0.9295806E-01 Diamond 0.4197552E+00 Metallicity 0.3307260E+01 Ellipticity 0.6034044E-02 Gb(Abramov) 0.1132114E+00 Vb(Abramov) -0.1334648E+00 Hb(Abramov) -0.2025339E-01 Ex_ueg -0.2948584E-01 Ec_ueg -0.4682436E-02 Delta_ex -0.3562606E-01 Delta_ec 0.1120425E-01 Delta_et -0.1365676E+00 Pxc 0.6297115E+01 Qxc -0.3179692E+01 3,-1 97 3 -1 1.851565 -0.490203 1.686092 Rho 0.3446241E-01 |GRAD(Rho)| 0.3218949E-16 GRAD(Rho)x -0.1555301E-16 GRAD(Rho)y 0.2051863E-16 GRAD(Rho)z -0.1931976E-16 Laplacian 0.1364964E+00 (-1/4)Del**2(Rho)) -0.3412409E-01 Diamond 0.4316368E-01 Metallicity 0.1842474E+01 Ellipticity 0.5771767E-01 Gb(Abramov) 0.3322819E-01 Vb(Abramov) -0.3233228E-01 Hb(Abramov) 0.8959035E-03 Ex_ueg -0.8282839E-02 Ec_ueg -0.1575998E-02 Delta_ex -0.1034584E-01 Delta_ec 0.4259886E-02 Delta_et -0.4065811E-01 Pxc 0.5255616E+01 Qxc -0.2428666E+01 3,-1 98 3 -1 1.872780 3.071939 -0.791405 Rho 0.1791509E+00 |GRAD(Rho)| 0.1012963E-12 GRAD(Rho)x 0.5416463E-13 GRAD(Rho)y -0.2037201E-13 GRAD(Rho)z 0.8313917E-13 Laplacian 0.6847094E+00 (-1/4)Del**2(Rho)) -0.1711774E+00 Diamond 0.1715940E+01 Metallicity 0.5729790E+01 Ellipticity 0.3670623E-01 Gb(Abramov) 0.2775866E+00 Vb(Abramov) -0.3839959E+00 Hb(Abramov) -0.1064093E+00 Ex_ueg -0.7458941E-01 Ec_ueg -0.1033503E-01 Delta_ex -0.7683982E-01 Delta_ec 0.1658133E-01 Delta_et -0.2255434E+00 Pxc 0.7217142E+01 Qxc -0.4634116E+01 3,-1 99 3 -1 3.008729 2.221366 -0.737235 Rho 0.8714645E-01 |GRAD(Rho)| 0.1294507E-12 GRAD(Rho)x -0.1013155E-13 GRAD(Rho)y -0.4120638E-13 GRAD(Rho)z 0.1222983E-12 Laplacian 0.3485277E+00 (-1/4)Del**2(Rho)) -0.8713193E-01 Diamond 0.3676271E+00 Metallicity 0.3386819E+01 Ellipticity 0.2212409E-01 Gb(Abramov) 0.1072713E+00 Vb(Abramov) -0.1274107E+00 Hb(Abramov) -0.2013937E-01 Ex_ueg -0.2853544E-01 Ec_ueg -0.4553248E-02 Delta_ex -0.3291466E-01 Delta_ec 0.1003114E-01 Delta_et -0.1211317E+00 Pxc 0.6267052E+01 Qxc -0.3281248E+01 3,-1 100 3 -1 2.213715 -0.751647 3.044151 Rho 0.8394261E-01 |GRAD(Rho)| 0.1694104E-15 GRAD(Rho)x 0.1161994E-15 GRAD(Rho)y 0.9017852E-16 GRAD(Rho)z -0.8405616E-16 Laplacian 0.3599741E+00 (-1/4)Del**2(Rho)) -0.8999352E-01 Diamond 0.3777373E+00 Metallicity 0.3080676E+01 Ellipticity 0.3935508E-01 Gb(Abramov) 0.1062025E+00 Vb(Abramov) -0.1224115E+00 Hb(Abramov) -0.1620898E-01 Ex_ueg -0.2714532E-01 Ec_ueg -0.4363099E-02 Delta_ex -0.3402777E-01 Delta_ec 0.1101565E-01 Delta_et -0.1324560E+00 Pxc 0.6221569E+01 Qxc -0.3089038E+01 3,-1 101 3 +3 2.479757 -0.038277 0.042232 Rho 0.4009507E-02 |GRAD(Rho)| 0.3812879E-15 GRAD(Rho)x -0.3027623E-15 GRAD(Rho)y 0.1399807E-15 GRAD(Rho)z -0.1847183E-15 Laplacian 0.1600249E-01 (-1/4)Del**2(Rho)) -0.4000624E-02 Diamond 0.1403329E-03 Metallicity 0.4357564E+00 Ellipticity -0.4071365E+00 Gb(Abramov) 0.2957632E-02 Vb(Abramov) -0.1914640E-02 Hb(Abramov) 0.1042992E-02 Ex_ueg -0.4704423E-03 Ec_ueg -0.1045401E-03 Delta_ex -0.5921524E-03 Delta_ec 0.1988745E-03 Delta_et -0.1136217E-02 Pxc 0.4500114E+01 Qxc -0.2977519E+01 3,+3 102 3 -1 1.644049 -2.846049 -0.509831 Rho 0.1466368E+00 |GRAD(Rho)| 0.2898973E-12 GRAD(Rho)x 0.2216083E-12 GRAD(Rho)y 0.7677563E-13 GRAD(Rho)z 0.1703986E-12 Laplacian 0.5633672E+00 (-1/4)Del**2(Rho)) -0.1408418E+00 Diamond 0.1135666E+01 Metallicity 0.4987620E+01 Ellipticity 0.1314308E+00 Gb(Abramov) 0.2109721E+00 Vb(Abramov) -0.2811024E+00 Hb(Abramov) -0.7013031E-01 Ex_ueg -0.5710961E-01 Ec_ueg -0.8228572E-02 Delta_ex -0.6041791E-01 Delta_ec 0.1482678E-01 Delta_et -0.1977529E+00 Pxc 0.6940403E+01 Qxc -0.4074918E+01 3,-1 103 3 -1 1.891082 -2.986971 0.872755 Rho 0.1178172E+00 |GRAD(Rho)| 0.9072259E-13 GRAD(Rho)x 0.1930536E-13 GRAD(Rho)y 0.3572216E-13 GRAD(Rho)z -0.8112841E-13 Laplacian 0.4430821E+00 (-1/4)Del**2(Rho)) -0.1107705E+00 Diamond 0.6827712E+00 Metallicity 0.4403622E+01 Ellipticity 0.7093711E-02 Gb(Abramov) 0.1551456E+00 Vb(Abramov) -0.1995207E+00 Hb(Abramov) -0.4437508E-01 Ex_ueg -0.4265762E-01 Ec_ueg -0.6416459E-02 Delta_ex -0.4503503E-01 Delta_ec 0.1218437E-01 Delta_et -0.1565366E+00 Pxc 0.6648156E+01 Qxc -0.3696132E+01 3,-1 104 3 -1 2.011803 0.638550 2.816782 Rho 0.1105206E+00 |GRAD(Rho)| 0.9059791E-14 GRAD(Rho)x 0.6972640E-14 GRAD(Rho)y -0.5022932E-14 GRAD(Rho)z -0.2869192E-14 Laplacian 0.4830752E+00 (-1/4)Del**2(Rho)) -0.1207688E+00 Diamond 0.7092967E+00 Metallicity 0.3630814E+01 Ellipticity 0.4139565E-01 Gb(Abramov) 0.1535940E+00 Vb(Abramov) -0.1864193E+00 Hb(Abramov) -0.3282524E-01 Ex_ueg -0.3917204E-01 Ec_ueg -0.5966646E-02 Delta_ex -0.4866544E-01 Delta_ec 0.1401397E-01 Delta_et -0.1786762E+00 Pxc 0.6565169E+01 Qxc -0.3472639E+01 3,-1 105 3 -1 2.204413 0.829272 -2.906090 Rho 0.1834851E+00 |GRAD(Rho)| 0.5323924E-15 GRAD(Rho)x 0.3098650E-15 GRAD(Rho)y -0.1308632E-15 GRAD(Rho)z 0.4126745E-15 Laplacian 0.6956686E+00 (-1/4)Del**2(Rho)) -0.1739171E+00 Diamond 0.1800059E+01 Metallicity 0.5868748E+01 Ellipticity 0.4530905E-01 Gb(Abramov) 0.2860574E+00 Vb(Abramov) -0.3981977E+00 Hb(Abramov) -0.1121403E+00 Ex_ueg -0.7700510E-01 Ec_ueg -0.1062050E-01 Delta_ex -0.7858607E-01 Delta_ec 0.1682057E-01 Delta_et -0.2296082E+00 Pxc 0.7250608E+01 Qxc -0.4672021E+01 3,-1 106 3 +1 1.067390 1.253928 -2.192638 Rho 0.2827108E-01 |GRAD(Rho)| 0.9089871E-14 GRAD(Rho)x -0.5978908E-14 GRAD(Rho)y 0.6073381E-14 GRAD(Rho)z -0.3161087E-14 Laplacian 0.1087597E+00 (-1/4)Del**2(Rho)) -0.2718993E-01 Diamond 0.1455247E-01 Metallicity 0.1662325E+01 Ellipticity -0.2514984E+01 Gb(Abramov) 0.2565970E-01 Vb(Abramov) -0.2412947E-01 Hb(Abramov) 0.1530229E-02 Ex_ueg -0.6360750E-02 Ec_ueg -0.1254777E-02 Delta_ex -0.6779260E-02 Delta_ec 0.1467496E-02 Delta_et -0.1339781E-01 Pxc 0.5069226E+01 Qxc -0.4619609E+01 3,+1 107 3 -1 2.755377 2.003117 0.575769 Rho 0.1385314E+00 |GRAD(Rho)| 0.8286659E-16 GRAD(Rho)x -0.7374608E-16 GRAD(Rho)y -0.1557185E-16 GRAD(Rho)z -0.3443697E-16 Laplacian 0.5696021E+00 (-1/4)Del**2(Rho)) -0.1424005E+00 Diamond 0.1054767E+01 Metallicity 0.4486992E+01 Ellipticity 0.3588800E-01 Gb(Abramov) 0.2014253E+00 Vb(Abramov) -0.2604502E+00 Hb(Abramov) -0.5902483E-01 Ex_ueg -0.5293985E-01 Ec_ueg -0.7713451E-02 Delta_ex -0.6005430E-01 Delta_ec 0.1484889E-01 Delta_et -0.1956180E+00 Pxc 0.6863316E+01 Qxc -0.4044362E+01 3,-1 108 3 -1 2.629491 -1.828203 -0.660210 Rho 0.1295857E+00 |GRAD(Rho)| 0.3151943E-16 GRAD(Rho)x -0.7165899E-17 GRAD(Rho)y 0.3065582E-16 GRAD(Rho)z -0.1531436E-17 Laplacian 0.5431875E+00 (-1/4)Del**2(Rho)) -0.1357969E+00 Diamond 0.9365182E+00 Metallicity 0.4209769E+01 Ellipticity 0.3607358E-01 Gb(Abramov) 0.1858102E+00 Vb(Abramov) -0.2358234E+00 Hb(Abramov) -0.5001328E-01 Ex_ueg -0.4843147E-01 Ec_ueg -0.7149810E-02 Delta_ex -0.5645188E-01 Delta_ec 0.1456588E-01 Delta_et -0.1901861E+00 Pxc 0.6773812E+01 Qxc -0.3875623E+01 3,-1 109 3 -1 2.953854 -2.016302 0.766612 Rho 0.1583433E+00 |GRAD(Rho)| 0.1964571E-15 GRAD(Rho)x -0.5654114E-16 GRAD(Rho)y -0.1299958E-15 GRAD(Rho)z -0.1360132E-15 Laplacian 0.6345944E+00 (-1/4)Del**2(Rho)) -0.1586486E+00 Diamond 0.1369619E+01 Metallicity 0.5032493E+01 Ellipticity 0.4374613E-01 Gb(Abramov) 0.2388321E+00 Vb(Abramov) -0.3190155E+00 Hb(Abramov) -0.8018347E-01 Ex_ueg -0.6326809E-01 Ec_ueg -0.8979729E-02 Delta_ex -0.6903994E-01 Delta_ec 0.1583850E-01 Delta_et -0.2122667E+00 Pxc 0.7045658E+01 Qxc -0.4358995E+01 3,-1 110 3 -1 3.007879 3.483228 0.146235 Rho 0.2477116E+00 |GRAD(Rho)| 0.8151800E-15 GRAD(Rho)x 0.4748806E-15 GRAD(Rho)y 0.6470519E-15 GRAD(Rho)z 0.1425861E-15 Laplacian 0.8892622E+00 (-1/4)Del**2(Rho)) -0.2223155E+00 Diamond 0.3263192E+01 Metallicity 0.7571129E+01 Ellipticity 0.8717645E-02 Gb(Abramov) 0.4287403E+00 Vb(Abramov) -0.6351650E+00 Hb(Abramov) -0.2064247E+00 Ex_ueg -0.1148983E+00 Ec_ueg -0.1497382E-01 Delta_ex -0.1083137E+00 Delta_ec 0.1942407E-01 Delta_et -0.2691461E+00 Pxc 0.7673277E+01 Qxc -0.5576261E+01 3,-1 111 3 -1 3.118512 -0.830319 1.873635 Rho 0.1159245E+00 |GRAD(Rho)| 0.2126105E-09 GRAD(Rho)x 0.6464960E-10 GRAD(Rho)y -0.1665318E-09 GRAD(Rho)z -0.1152858E-09 Laplacian 0.4726212E+00 (-1/4)Del**2(Rho)) -0.1181553E+00 Diamond 0.7283696E+00 Metallicity 0.4018452E+01 Ellipticity 0.1021986E-01 Gb(Abramov) 0.1579038E+00 Vb(Abramov) -0.1976522E+00 Hb(Abramov) -0.3974847E-01 Ex_ueg -0.4174638E-01 Ec_ueg -0.6299414E-02 Delta_ex -0.4805230E-01 Delta_ec 0.1339938E-01 Delta_et -0.1721792E+00 Pxc 0.6627026E+01 Qxc -0.3586158E+01 3,-1 112 3 -1 3.517730 0.148229 3.050697 Rho 0.2303292E+00 |GRAD(Rho)| 0.3873249E-14 GRAD(Rho)x 0.7051651E-15 GRAD(Rho)y -0.1936602E-14 GRAD(Rho)z 0.3279386E-14 Laplacian 0.8413290E+00 (-1/4)Del**2(Rho)) -0.2103322E+00 Diamond 0.2823491E+01 Metallicity 0.7088630E+01 Ellipticity 0.2515045E-02 Gb(Abramov) 0.3887161E+00 Vb(Abramov) -0.5670999E+00 Hb(Abramov) -0.1783838E+00 Ex_ueg -0.1042758E+00 Ec_ueg -0.1377316E-01 Delta_ex -0.1005191E+00 Delta_ec 0.1872759E-01 Delta_et -0.2586371E+00 Pxc 0.7570945E+01 Qxc -0.5367433E+01 3,-1 113 3 -1 3.559484 0.167047 -2.973475 Rho 0.2477540E+00 |GRAD(Rho)| 0.3082356E-15 GRAD(Rho)x -0.1311885E-16 GRAD(Rho)y 0.7451179E-16 GRAD(Rho)z 0.2988061E-15 Laplacian 0.9126249E+00 (-1/4)Del**2(Rho)) -0.2281562E+00 Diamond 0.3328117E+01 Metallicity 0.7379413E+01 Ellipticity 0.4122179E-02 Gb(Abramov) 0.4327140E+00 Vb(Abramov) -0.6372718E+00 Hb(Abramov) -0.2045578E+00 Ex_ueg -0.1149245E+00 Ec_ueg -0.1497677E-01 Delta_ex -0.1110547E+00 Delta_ec 0.1973755E-01 Delta_et -0.2725889E+00 Pxc 0.7673516E+01 Qxc -0.5626568E+01 3,-1 114 3 -1 3.266154 1.112925 -1.837632 Rho 0.2023694E+00 |GRAD(Rho)| 0.4480760E-15 GRAD(Rho)x -0.2427258E-15 GRAD(Rho)y -0.1766165E-15 GRAD(Rho)z -0.3326603E-15 Laplacian 0.7528231E+00 (-1/4)Del**2(Rho)) -0.1882058E+00 Diamond 0.2205637E+01 Metallicity 0.6385013E+01 Ellipticity 0.5654585E-01 Gb(Abramov) 0.3257532E+00 Vb(Abramov) -0.4633007E+00 Hb(Abramov) -0.1375475E+00 Ex_ueg -0.8774957E-01 Ec_ueg -0.1187674E-01 Delta_ex -0.8727872E-01 Delta_ec 0.1790070E-01 Delta_et -0.2471664E+00 Pxc 0.7388357E+01 Qxc -0.4875716E+01 3,-1 115 3 +1 2.203104 -0.929026 1.448007 Rho 0.2629481E-01 |GRAD(Rho)| 0.2185263E-16 GRAD(Rho)x 0.1327810E-16 GRAD(Rho)y -0.5989317E-17 GRAD(Rho)z 0.1628979E-16 Laplacian 0.9995284E-01 (-1/4)Del**2(Rho)) -0.2498821E-01 Diamond 0.1078300E-01 Metallicity 0.1603004E+01 Ellipticity -0.1956978E+01 Gb(Abramov) 0.2333484E-01 Vb(Abramov) -0.2168147E-01 Hb(Abramov) 0.1653369E-02 Ex_ueg -0.5774907E-02 Ec_ueg -0.1154124E-02 Delta_ex -0.5973019E-02 Delta_ec 0.1110410E-02 Delta_et -0.1003748E-01 Pxc 0.5003714E+01 Qxc -0.5379112E+01 3,+1 116 3 -1 -4.163742 -1.568399 1.437775 Rho 0.3371523E+00 |GRAD(Rho)| 0.4080236E-12 GRAD(Rho)x 0.1625163E-12 GRAD(Rho)y 0.2825804E-12 GRAD(Rho)z 0.2453978E-12 Laplacian -0.1740276E+01 (-1/4)Del**2(Rho)) 0.4350690E+00 Diamond 0.6372510E+01 Metallicity -0.6467034E+01 Ellipticity 0.2105923E-02 Gb(Abramov) 0.1788884E+00 Vb(Abramov) -0.7928458E+00 Hb(Abramov) -0.6139574E+00 Ex_ueg -0.1733085E+00 Ec_ueg -0.2141462E-01 Delta_ex 0.1772323E+00 Delta_ec 0.6010318E-01 Delta_et -0.1459901E+01 Pxc 0.8092999E+01 Qxc 0.2948801E+01 3,-1 117 3 -1 -3.174514 -0.094362 3.110463 Rho 0.2339275E+00 |GRAD(Rho)| 0.2290896E-15 GRAD(Rho)x 0.2222614E-16 GRAD(Rho)y -0.7182839E-18 GRAD(Rho)z 0.2280077E-15 Laplacian 0.8571548E+00 (-1/4)Del**2(Rho)) -0.2142887E+00 Diamond 0.2950689E+01 Metallicity 0.7139855E+01 Ellipticity 0.1056497E-01 Gb(Abramov) 0.3978575E+00 Vb(Abramov) -0.5814263E+00 Hb(Abramov) -0.1835688E+00 Ex_ueg -0.1064535E+00 Ec_ueg -0.1402035E-01 Delta_ex -0.1029338E+00 Delta_ec 0.1918946E-01 Delta_et -0.2660252E+00 Pxc 0.7592788E+01 Qxc -0.5364082E+01 3,-1 118 3 -1 -2.999665 0.797437 1.767069 Rho 0.9884797E-01 |GRAD(Rho)| 0.7734743E-13 GRAD(Rho)x 0.3074655E-13 GRAD(Rho)y -0.5481213E-13 GRAD(Rho)z 0.4508775E-13 Laplacian 0.4037080E+00 (-1/4)Del**2(Rho)) -0.1009270E+00 Diamond 0.5168554E+00 Metallicity 0.3607105E+01 Ellipticity 0.2652198E-01 Gb(Abramov) 0.1279604E+00 Vb(Abramov) -0.1549938E+00 Hb(Abramov) -0.2703338E-01 Ex_ueg -0.3375531E-01 Ec_ueg -0.5255319E-02 Delta_ex -0.3961388E-01 Delta_ec 0.1195990E-01 Delta_et -0.1490309E+00 Pxc 0.6423075E+01 Qxc -0.3312225E+01 3,-1 119 3 -1 -0.748564 3.016191 2.230636 Rho 0.9336026E-01 |GRAD(Rho)| 0.1301160E-15 GRAD(Rho)x 0.2386261E-16 GRAD(Rho)y -0.8615003E-16 GRAD(Rho)z 0.9454582E-16 Laplacian 0.3711250E+00 (-1/4)Del**2(Rho)) -0.9278124E-01 Diamond 0.4270791E+00 Metallicity 0.3567492E+01 Ellipticity 0.1934558E-01 Gb(Abramov) 0.1170202E+00 Vb(Abramov) -0.1412592E+00 Hb(Abramov) -0.2423898E-01 Ex_ueg -0.3128007E-01 Ec_ueg -0.4924627E-02 Delta_ex -0.3563773E-01 Delta_ec 0.1058009E-01 Delta_et -0.1296898E+00 Pxc 0.6351766E+01 Qxc -0.3368376E+01 3,-1 120 3 -1 0.111762 3.069878 3.485672 Rho 0.2463241E+00 |GRAD(Rho)| 0.2677885E-15 GRAD(Rho)x 0.2144010E-16 GRAD(Rho)y -0.1973248E-15 GRAD(Rho)z -0.1797607E-15 Laplacian 0.9024675E+00 (-1/4)Del**2(Rho)) -0.2256169E+00 Diamond 0.3272437E+01 Metallicity 0.7390826E+01 Ellipticity 0.6710624E-02 Gb(Abramov) 0.4283271E+00 Vb(Abramov) -0.6310373E+00 Hb(Abramov) -0.2027102E+00 Ex_ueg -0.1140410E+00 Ec_ueg -0.1487737E-01 Delta_ex -0.1096736E+00 Delta_ec 0.1959081E-01 Delta_et -0.2707088E+00 Pxc 0.7665396E+01 Qxc -0.5598216E+01 3,-1 121 3 -1 3.042360 -3.227408 -0.143576 Rho 0.2520394E+00 |GRAD(Rho)| 0.6000473E-15 GRAD(Rho)x 0.2954451E-15 GRAD(Rho)y -0.5215012E-15 GRAD(Rho)z -0.2837899E-16 Laplacian 0.9501868E+00 (-1/4)Del**2(Rho)) -0.2375467E+00 Diamond 0.3534670E+01 Metallicity 0.7293203E+01 Ellipticity 0.5935249E-02 Gb(Abramov) 0.4471105E+00 Vb(Abramov) -0.6566744E+00 Hb(Abramov) -0.2095638E+00 Ex_ueg -0.1175826E+00 Ec_ueg -0.1527533E-01 Delta_ex -0.1161342E+00 Delta_ec 0.2041866E-01 Delta_et -0.2819640E+00 Pxc 0.7697548E+01 Qxc -0.5687654E+01 3,-1 122 3 -1 2.937637 0.710500 1.722786 Rho 0.1437380E+00 |GRAD(Rho)| 0.9962657E-14 GRAD(Rho)x -0.5943820E-14 GRAD(Rho)y 0.9713909E-15 GRAD(Rho)z -0.7936116E-14 Laplacian 0.6217991E+00 (-1/4)Del**2(Rho)) -0.1554498E+00 Diamond 0.1226080E+01 Metallicity 0.4371017E+01 Ellipticity 0.1570978E-01 Gb(Abramov) 0.2168788E+00 Vb(Abramov) -0.2783078E+00 Hb(Abramov) -0.6142901E-01 Ex_ueg -0.5560928E-01 Ec_ueg -0.8043870E-02 Delta_ex -0.6638596E-01 Delta_ec 0.1648789E-01 Delta_et -0.2193342E+00 Pxc 0.6913250E+01 Qxc -0.4026347E+01 3,-1 123 3 -1 0.956449 -2.934511 2.149954 Rho 0.1666477E+00 |GRAD(Rho)| 0.3865843E-15 GRAD(Rho)x 0.1942890E-15 GRAD(Rho)y -0.2467373E-15 GRAD(Rho)z -0.2254327E-15 Laplacian 0.6393853E+00 (-1/4)Del**2(Rho)) -0.1598463E+00 Diamond 0.1475585E+01 Metallicity 0.5438960E+01 Ellipticity 0.6055364E-01 Gb(Abramov) 0.2514638E+00 Vb(Abramov) -0.3430814E+00 Hb(Abramov) -0.9161752E-01 Ex_ueg -0.6773046E-01 Ec_ueg -0.9517586E-02 Delta_ex -0.7052203E-01 Delta_ec 0.1587919E-01 Delta_et -0.2145097E+00 Pxc 0.7116348E+01 Qxc -0.4441160E+01 3,-1 124 3 -1 -1.469226 1.112681 -4.089392 Rho 0.3369555E+00 |GRAD(Rho)| 0.6032270E-15 GRAD(Rho)x -0.5678733E-15 GRAD(Rho)y -0.1035449E-15 GRAD(Rho)z 0.1751605E-15 Laplacian -0.1731694E+01 (-1/4)Del**2(Rho)) 0.4329236E+00 Diamond 0.6344318E+01 Metallicity -0.6492764E+01 Ellipticity 0.2458701E-02 Gb(Abramov) 0.1798627E+00 Vb(Abramov) -0.7926489E+00 Hb(Abramov) -0.6127862E+00 Ex_ueg -0.1731737E+00 Ec_ueg -0.2139996E-01 Delta_ex 0.1762922E+00 Delta_ec 0.5985294E-01 Delta_et -0.1453299E+01 Pxc 0.8092242E+01 Qxc 0.2945422E+01 3,-1 125 3 -1 0.476513 1.547166 -1.749452 Rho 0.5102449E-01 |GRAD(Rho)| 0.1193966E-14 GRAD(Rho)x 0.4485090E-15 GRAD(Rho)y -0.7518984E-15 GRAD(Rho)z 0.8118142E-15 Laplacian 0.2072414E+00 (-1/4)Del**2(Rho)) -0.5181035E-01 Diamond 0.1127657E+00 Metallicity 0.2334001E+01 Ellipticity 0.1485395E-01 Gb(Abramov) 0.5469447E-01 Vb(Abramov) -0.5757859E-01 Hb(Abramov) -0.2884121E-02 Ex_ueg -0.1397730E-01 Ec_ueg -0.2471582E-02 Delta_ex -0.1734616E-01 Delta_ec 0.6531468E-02 Delta_et -0.6934613E-01 Pxc 0.5655204E+01 Qxc -0.2655782E+01 3,-1 126 3 -1 0.695223 1.766981 2.989770 Rho 0.1751917E+00 |GRAD(Rho)| 0.1434611E-15 GRAD(Rho)x -0.1428436E-15 GRAD(Rho)y -0.6234162E-18 GRAD(Rho)z 0.1328148E-16 Laplacian 0.7230024E+00 (-1/4)Del**2(Rho)) -0.1807506E+00 Diamond 0.1762278E+01 Metallicity 0.5227924E+01 Ellipticity 0.1412865E-01 Gb(Abramov) 0.2779922E+00 Vb(Abramov) -0.3752337E+00 Hb(Abramov) -0.9724155E-01 Ex_ueg -0.7239965E-01 Ec_ueg -0.1007520E-01 Delta_ex -0.8066958E-01 Delta_ec 0.1758771E-01 Delta_et -0.2385876E+00 Pxc 0.7185924E+01 Qxc -0.4586702E+01 3,-1 127 3 -1 0.859382 1.713576 -3.012725 Rho 0.9496089E-01 |GRAD(Rho)| 0.3041938E-16 GRAD(Rho)x 0.1296977E-16 GRAD(Rho)y 0.2705762E-16 GRAD(Rho)z 0.5000883E-17 Laplacian 0.3870783E+00 (-1/4)Del**2(Rho)) -0.9676957E-01 Diamond 0.4734020E+00 Metallicity 0.3518754E+01 Ellipticity 0.2104507E-01 Gb(Abramov) 0.1212644E+00 Vb(Abramov) -0.1457593E+00 Hb(Abramov) -0.2449487E-01 Ex_ueg -0.3199716E-01 Ec_ueg -0.5020825E-02 Delta_ex -0.3765876E-01 Delta_ec 0.1160709E-01 Delta_et -0.1434598E+00 Pxc 0.6372889E+01 Qxc -0.3244461E+01 3,-1 128 3 -1 1.102829 -3.607376 -1.523374 Rho 0.3342239E+00 |GRAD(Rho)| 0.3590574E-15 GRAD(Rho)x 0.1452060E-15 GRAD(Rho)y 0.3102529E-15 GRAD(Rho)z -0.1076130E-15 Laplacian -0.1725604E+01 (-1/4)Del**2(Rho)) 0.4314010E+00 Diamond 0.6244714E+01 Metallicity -0.6427880E+01 Ellipticity 0.1577886E-02 Gb(Abramov) 0.1745650E+00 Vb(Abramov) -0.7805310E+00 Hb(Abramov) -0.6059660E+00 Ex_ueg -0.1713043E+00 Ec_ueg -0.2119668E-01 Delta_ex 0.1751691E+00 Delta_ec 0.5954266E-01 Delta_et -0.1441334E+01 Pxc 0.8081658E+01 Qxc 0.2941910E+01 3,-1 129 3 -1 2.842735 -0.461749 -1.793769 Rho 0.1545340E+00 |GRAD(Rho)| 0.1223072E-13 GRAD(Rho)x -0.2493174E-15 GRAD(Rho)y 0.8115579E-14 GRAD(Rho)z -0.9146899E-14 Laplacian 0.6617486E+00 (-1/4)Del**2(Rho)) -0.1654372E+00 Diamond 0.1378144E+01 Metallicity 0.4634045E+01 Ellipticity 0.2898425E-01 Gb(Abramov) 0.2380653E+00 Vb(Abramov) -0.3106935E+00 Hb(Abramov) -0.7262816E-01 Ex_ueg -0.6124686E-01 Ec_ueg -0.8734385E-02 Delta_ex -0.7147651E-01 Delta_ec 0.1646546E-01 Delta_et -0.2195983E+00 Pxc 0.7012155E+01 Qxc -0.4340996E+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 88 75 91 123 84 121 125 71 76 77 127 96 73 120 126 89 74 119 90 108 102 109 103 110 82 107 95 99 98 54 47 58 50 59 56 53 60 118 57 117 97 112 122 104 111 100 87 129 113 114 105 86 45 64 78 79 80 81 116 124 128 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 2.383601 1.863222 1.807498 1.882886 1.732169 1.724361 2.368503 1.950802 2.039205 1.758247 2.096321 2.124806 2.393852 1.733980 1.852143 2.026007 1.832773 2.108178 2.311951 1.966162 1.941138 1.903407 2.022943 1.732166 2.538594 1.947020 1.850821 2.133729 1.856852 1.733341 2.454357 1.858214 1.851834 1.819464 2.379741 1.944640 2.036112 2.080187 2.194309 1.755228 2.534783 1.760939 1.922485 2.024509 2.020625 2.138834 2.420073 1.895020 1.731095 1.806697 1.845742 1.756916 3.098703 3.158209 3.037456 1.639379 1.747628 1.755841 0.976348 0.976209 0.979201 2.385284 1.863325 1.807718 1.883432 1.732180 1.724368 2.370695 1.951901 2.039294 1.758280 2.096922 2.125296 2.395737 1.733991 1.852435 2.026250 1.833225 2.109067 2.313459 1.966408 1.941880 1.904048 2.023662 1.732169 2.539804 1.947292 1.851222 2.134704 1.857373 1.733350 2.455738 1.858286 1.852148 1.819825 2.382052 1.945685 2.036242 2.080812 2.194918 1.755277 2.536405 1.760945 1.922823 2.024665 2.020939 2.139710 2.422015 1.895222 1.731105 1.807009 1.846075 1.756975 3.110494 3.168888 3.063999 1.639442 1.747716 1.755911 0.976490 0.976347 0.979423 28 24 24 24 23 21 27 26 28 24 25 28 31 23 23 25 25 26 28 24 26 25 24 20 32 25 22 27 22 23 32 23 24 26 30 26 28 25 29 23 29 23 25 25 25 28 29 26 22 24 22 25 35 35 33 23 25 25 18 20 22 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 As O O O O O H H H 2.5273 -0.7349 2.3193 2.4897 2.5306 2.4852 2.5219 -0.7677 -0.7731 2.3141 2.3070 2.5202 -1.1171 -0.8374 -1.1003 -1.1114 -0.7749 -0.9962 -0.8513 -0.9901 -0.7661 -0.9652 -0.7810 -1.0060 -1.0081 -0.8462 -0.9586 -0.7371 -0.9779 -0.7594 -0.9187 -0.9770 -0.9272 -0.9635 -0.9414 2.1633 -0.8366 -0.9391 -0.9615 -0.9691 -0.7633 0.2893 0.2910 0.2981 2.0771 1.9737 2.1093 2.1035 2.1045 2.1014 2.0774 1.9715 1.9711 2.1161 2.0946 2.0772 1.9262 1.9679 1.9280 1.9254 1.8791 1.9277 1.9557 1.9306 1.9703 1.9348 1.8781 1.9289 1.9290 1.9563 1.9357 1.8870 1.9445 1.9720 1.9555 1.9455 1.9559 1.9464 1.9490 0.8840 1.9575 1.9538 1.9464 1.9447 1.9714 0.6050 0.6045 0.5960 6.0829 4.7223 6.0722 6.0831 6.1023 6.0916 6.0889 4.7593 4.7649 6.0702 6.0537 6.0860 5.1581 4.8341 5.1397 5.1526 4.8657 5.0403 4.8643 5.0307 4.7592 5.0001 4.8732 5.0508 5.0525 4.8581 4.9911 4.8162 5.0031 4.7498 4.9251 4.9987 4.9347 4.9839 4.9609 1.3875 4.8468 4.9481 4.9808 4.9940 4.7547 0.1057 0.1045 0.1058 3.2852 0.0388 2.4661 3.2949 3.2334 3.2931 3.2842 0.0369 0.0371 2.4670 2.5115 3.2893 0.0329 0.0355 0.0326 0.0334 0.0301 0.0282 0.0313 0.0287 0.0366 0.0303 0.0297 0.0263 0.0266 0.0318 0.0318 0.0338 0.0302 0.0375 0.0381 0.0328 0.0365 0.0332 0.0314 10.5653 0.0322 0.0372 0.0342 0.0304 0.0373 0.0000 0.0000 0.0000 14.0276 0.0000 14.0331 14.0289 14.0291 14.0287 14.0275 0.0000 0.0000 14.0325 14.0331 14.0273 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 As O O O O O H H H 2.466696 -0.754204 2.392962 2.504610 2.535436 2.497644 2.458957 -0.795210 -0.801582 2.389185 2.370900 2.466895 -1.112163 -0.966069 -1.112475 -1.117638 -0.593866 -0.966910 -0.907400 -0.982609 -0.795632 -0.955314 -0.602396 -0.986658 -0.987936 -0.895694 -0.946524 -0.569412 -0.950478 -0.787642 -0.890854 -0.945691 -0.899450 -0.936186 -0.938039 2.271843 -0.884252 -0.903539 -0.925690 -0.957633 -0.792085 0.097587 0.100108 0.108410 1.943384 -0.631994 1.883846 1.947180 1.959737 1.939855 1.933883 -0.680873 -0.679871 1.883438 1.864477 1.942227 -0.794206 -0.810580 -0.801207 -0.798120 -0.790339 -0.709428 -0.810573 -0.737691 -0.681245 -0.733709 -0.801486 -0.734483 -0.737773 -0.797850 -0.716343 -0.759933 -0.774499 -0.666644 -0.739236 -0.766214 -0.748103 -0.761406 -0.775038 1.719556 -0.786437 -0.744368 -0.747569 -0.784745 -0.669240 0.381500 0.382836 0.389283 2.060390 -0.628475 2.024847 2.033959 2.091854 2.026346 2.032830 -0.651277 -0.668666 2.018584 1.954038 2.051758 -0.847541 -0.803674 -0.860293 -0.843767 -0.761995 -0.822274 -0.788258 -0.825250 -0.652911 -0.808188 -0.806831 -0.860948 -0.853611 -0.807603 -0.793584 -0.790026 -0.830337 -0.655827 -0.753579 -0.820994 -0.764021 -0.807894 -0.820356 1.717969 -0.793902 -0.761688 -0.792756 -0.837254 -0.661756 0.387670 0.369208 0.406082 -10.88524772 -17.06056689 -15.19119735 25.30462482 -0.62384910 6.26865152 7.63066668 8.65028002 20.30993584 -8.02643092 -307.0531 330.1821 -60.9357 -316.2473 -12.3354 -366.3894 Jun19-2024 13:40:15 Nodes: 1 Procs: 1 Jun19-2024 13:40:18 Nodes: 1 Procs: 1 0 Jun19-2024 13:40:21 Nodes: 1 Procs: 1 Jun19-2024 13:40:22 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:40:25 Nodes: 1 Procs: 1 Jun19-2024 13:40:27 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:40:31 Nodes: 1 Procs: 1 Jun19-2024 13:40:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:40:34 Nodes: 1 Procs: 1 Jun19-2024 13:40:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:40:41 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -12.87015638 -13.24801161 -13.16804518 -13.39792332 -13.42272320 -13.43558270 -13.44226646 -13.45039581 -13.45258927 -13.45397679 -13.45829858 -13.45891016 -13.46014158 -13.46055836 -13.46087256 -13.46169758 -13.46192642 -13.46277918 -13.46308609 -13.46347773 -13.46368498 -13.46384709 -13.46404416 -13.46418377 -13.46426513 -13.46438243 -13.46444839 -13.46447873 -13.46450699 -13.46452658 -13.46453914 -13.46455026 -13.46455407 -13.46455998 -13.46456108 -13.46456057 -13.46456271 GEOMETRY CONVERGED