ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun21-2024 02:06:16 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.03 2.19 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 Jun21-2024 02:06:16 Nodes: 1 Procs: 1 Jun21-2024 02:06:18 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun21-2024 02:06:21 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.97 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 Jun21-2024 02:06:16 Nodes: 1 Procs: 1 Jun21-2024 02:06:18 Nodes: 1 Procs: 1 0 Jun21-2024 02:06:21 Nodes: 1 Procs: 1 Jun21-2024 02:06:23 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun21-2024 02:06:27 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 2.21 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 Jun21-2024 02:06:16 Nodes: 1 Procs: 1 Jun21-2024 02:06:18 Nodes: 1 Procs: 1 0 Jun21-2024 02:06:21 Nodes: 1 Procs: 1 Jun21-2024 02:06:23 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun21-2024 02:06:27 Nodes: 1 Procs: 1 Jun21-2024 02:06:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun21-2024 02:06:32 Arsenic (TZP, 3p frozen) c10-52 c10-52 c10-52 c10-52 c10-52 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 1.03 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 Jun21-2024 02:06:16 Nodes: 1 Procs: 1 Jun21-2024 02:06:18 Nodes: 1 Procs: 1 0 Jun21-2024 02:06:21 Nodes: 1 Procs: 1 Jun21-2024 02:06:23 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun21-2024 02:06:27 Nodes: 1 Procs: 1 Jun21-2024 02:06:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun21-2024 02:06:32 Nodes: 1 Procs: 1 Jun21-2024 02:06:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun21-2024 02:06:39 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2205.218299999999 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-1.559756 0.388092 0.587259 -3.085613 -0.823914 -2.088509 3.161714 -0.735788 -0.031348 1.107670 -2.652535 4.630595 1.548542 -0.300820 3.167679 -2.923460 0.346233 4.630532 -0.955533 -1.197567 3.161006 0.890168 3.298723 -2.265816 -2.284180 -2.447650 0.044234 -0.939977 3.106505 -0.089438 1.295004 5.102257 -0.153772 -0.441795 1.449006 3.223362 2.308456 -2.349887 -2.191403 2.169385 -2.749099 2.007227 5.334764 1.154911 0.324059 3.282941 1.436975 2.344305 -3.838062 1.245191 -0.366458 -0.377161 -3.581780 2.366620 2.968977 2.623367 -0.469876 -3.544996 -0.575220 1.944570 -5.146610 -1.496853 -0.266347 -2.844249 2.177141 2.327621 0.765646 -3.906400 -0.426055 1.304710 3.331204 2.135578 -1.664185 -5.262786 0.389417 1.359866 1.758784 3.019859 0.823381 -2.009066 3.005224 0.015500 0.041889 -0.073967 1 3 -3 -0.872355 -3.638154 0.540363 Rho 0.3882648E+07 3,-3 2 3 -3 1.026795 3.330336 -0.462627 Rho 0.3882648E+07 3,-3 3 3 -3 -2.212675 0.287506 2.960644 Rho 0.3882647E+07 3,-3 4 3 -3 2.340488 -2.563275 -0.389672 Rho 0.3882647E+07 3,-3 5 3 -3 -2.696419 2.530601 0.477828 Rho 0.3882648E+07 3,-3 6 3 -3 -3.453792 -0.808321 -0.301062 Rho 0.3882647E+07 3,-3 7 3 -3 3.531386 1.063914 0.498789 Rho 0.3882648E+07 3,-3 8 3 -3 3.766213 -3.681415 -0.176467 Rho 0.3190214E+03 3,-3 9 3 -3 1.830093 2.220581 4.665766 Rho 0.3191594E+03 3,-3 10 3 -3 -3.658293 4.058178 0.273209 Rho 0.3190490E+03 3,-3 11 3 -3 0.452338 -1.521874 0.575265 Rho 0.3190184E+03 3,-3 12 3 -3 0.110488 0.134706 -1.723477 Rho 0.3192280E+03 3,-3 13 3 -3 1.104784 1.216405 0.662682 Rho 0.3189986E+03 3,-3 14 3 -3 -1.559756 0.388092 0.587259 Rho 0.3189855E+03 3,-3 15 3 -3 -3.085613 -0.823914 -2.088509 Rho 0.3190342E+03 3,-3 16 3 -3 3.161714 -0.735788 -0.031348 Rho 0.3187614E+03 3,-3 17 3 -3 1.107670 -2.652535 4.630595 Rho 0.3191615E+03 3,-3 18 3 -3 1.548542 -0.300820 3.167679 Rho 0.3188912E+03 3,-3 19 3 -3 -2.923460 0.346233 4.630532 Rho 0.3190445E+03 3,-3 20 3 -3 -0.955533 -1.197567 3.161006 Rho 0.3188225E+03 3,-3 21 3 -3 0.890168 3.298723 -2.265816 Rho 0.3190514E+03 3,-3 22 3 -3 -2.284180 -2.447650 0.044234 Rho 0.3187668E+03 3,-3 23 3 -3 -0.939977 3.106505 -0.089438 Rho 0.3187495E+03 3,-3 24 3 -3 1.295004 5.102257 -0.153772 Rho 0.3190320E+03 3,-3 25 3 -3 -0.441795 1.449006 3.223362 Rho 0.3189138E+03 3,-3 26 3 -3 2.308456 -2.349887 -2.191403 Rho 0.3190442E+03 3,-3 27 3 -3 2.169385 -2.749099 2.007227 Rho 0.3190610E+03 3,-3 28 3 -3 5.334764 1.154911 0.324059 Rho 0.3190576E+03 3,-3 29 3 -3 3.282941 1.436975 2.344305 Rho 0.3188981E+03 3,-3 30 3 -3 -3.838062 1.245191 -0.366458 Rho 0.3188473E+03 3,-3 31 3 -3 -0.377161 -3.581780 2.366620 Rho 0.3189037E+03 3,-3 32 3 -3 2.968977 2.623367 -0.469876 Rho 0.3188395E+03 3,-3 33 3 -3 -3.544996 -0.575220 1.944570 Rho 0.3189232E+03 3,-3 34 3 -3 -5.146610 -1.496853 -0.266347 Rho 0.3190129E+03 3,-3 35 3 -3 -2.844249 2.177141 2.327621 Rho 0.3188833E+03 3,-3 36 3 -3 0.765646 -3.906400 -0.426055 Rho 0.3188388E+03 3,-3 37 3 -3 1.304710 3.331204 2.135578 Rho 0.3191320E+03 3,-3 38 3 -3 -1.664185 -5.262786 0.389417 Rho 0.3190551E+03 3,-3 39 3 -3 1.359866 1.758784 3.019859 Rho 0.4361415E+07 3,-3 40 3 -3 0.823381 -2.009066 3.005224 Rho 0.4361415E+07 3,-3 41 3 -3 0.015500 0.041889 -0.073967 Rho 0.4276099E+05 3,-3 42 3 -1 -1.515202 -0.349155 -1.657925 Rho 0.5635639E-02 |GRAD(Rho)| 0.7400114E-17 GRAD(Rho)x -0.6801671E-17 GRAD(Rho)y -0.2720629E-17 GRAD(Rho)z -0.1047447E-17 Laplacian 0.1777022E-01 (-1/4)Del**2(Rho)) -0.4442555E-02 Diamond 0.5133746E-03 Metallicity 0.6920843E+00 Ellipticity 0.1454843E+01 Gb(Abramov) 0.3474140E-02 Vb(Abramov) -0.2505726E-02 Hb(Abramov) 0.9684145E-03 Ex_ueg -0.7407005E-03 Ec_ueg -0.1743687E-03 Delta_ex -0.9254097E-03 Delta_ec 0.5971839E-03 Delta_et -0.3346760E-02 Pxc 0.4247899E+01 Qxc -0.1549623E+01 3,-1 43 3 -1 -1.847461 0.335352 1.739403 Rho 0.3927143E-01 |GRAD(Rho)| 0.1615669E-15 GRAD(Rho)x -0.9446747E-17 GRAD(Rho)y 0.6868299E-17 GRAD(Rho)z -0.1611442E-15 Laplacian 0.1627504E+00 (-1/4)Del**2(Rho)) -0.4068761E-01 Diamond 0.6272091E-01 Metallicity 0.1921110E+01 Ellipticity 0.5981265E-01 Gb(Abramov) 0.4015263E-01 Vb(Abramov) -0.3961766E-01 Hb(Abramov) 0.5349745E-03 Ex_ueg -0.9858723E-02 Ec_ueg -0.1831042E-02 Delta_ex -0.1280966E-01 Delta_ec 0.5209101E-02 Delta_et -0.5154932E-01 Pxc 0.5384215E+01 Qxc -0.2459093E+01 3,-1 44 3 +1 -2.689803 -0.237702 0.901218 Rho 0.2413383E-01 |GRAD(Rho)| 0.7855131E-14 GRAD(Rho)x 0.2632182E-14 GRAD(Rho)y -0.6740310E-14 GRAD(Rho)z -0.3056621E-14 Laplacian 0.8715312E-01 (-1/4)Del**2(Rho)) -0.2178828E-01 Diamond 0.8340605E-02 Metallicity 0.1593580E+01 Ellipticity -0.1998700E+01 Gb(Abramov) 0.2031242E-01 Vb(Abramov) -0.1883655E-01 Hb(Abramov) 0.1475865E-02 Ex_ueg -0.5150942E-02 Ec_ueg -0.1045203E-02 Delta_ex -0.5083063E-02 Delta_ec 0.9671576E-03 Delta_et -0.8594953E-02 Pxc 0.4928172E+01 Qxc -0.5255672E+01 3,+1 45 3 -1 -3.642847 0.272644 -0.324983 Rho 0.9715230E-01 |GRAD(Rho)| 0.1570657E-15 GRAD(Rho)x 0.6162842E-16 GRAD(Rho)y -0.1444699E-15 GRAD(Rho)z -0.1414545E-18 Laplacian 0.3930603E+00 (-1/4)Del**2(Rho)) -0.9826507E-01 Diamond 0.4888600E+00 Metallicity 0.3599502E+01 Ellipticity 0.8136511E-02 Gb(Abramov) 0.1244609E+00 Vb(Abramov) -0.1506568E+00 Hb(Abramov) -0.2619587E-01 Ex_ueg -0.3298546E-01 Ec_ueg -0.5152874E-02 Delta_ex -0.3834621E-01 Delta_ec 0.1156184E-01 Delta_et -0.1434110E+00 Pxc 0.6401371E+01 Qxc -0.3316620E+01 3,-1 46 3 +1 -1.739348 -1.642750 1.588940 Rho 0.3805272E-02 |GRAD(Rho)| 0.4788854E-11 GRAD(Rho)x -0.1398775E-11 GRAD(Rho)y -0.2153911E-11 GRAD(Rho)z -0.4041933E-11 Laplacian 0.1402581E-01 (-1/4)Del**2(Rho)) -0.3506452E-02 Diamond 0.1729645E-03 Metallicity 0.4556816E+00 Ellipticity -0.1487051E+01 Gb(Abramov) 0.2603939E-02 Vb(Abramov) -0.1701426E-02 Hb(Abramov) 0.9025131E-03 Ex_ueg -0.4387658E-03 Ec_ueg -0.9586676E-04 Delta_ex -0.5905299E-03 Delta_ec 0.3135385E-03 Delta_et -0.1621254E-02 Pxc 0.4576829E+01 Qxc -0.1883437E+01 3,+1 47 3 -1 -3.297178 1.838095 0.030627 Rho 0.1527210E+00 |GRAD(Rho)| 0.9312647E-15 GRAD(Rho)x 0.4431947E-15 GRAD(Rho)y 0.7346554E-15 GRAD(Rho)z 0.3620964E-15 Laplacian 0.5980657E+00 (-1/4)Del**2(Rho)) -0.1495164E+00 Diamond 0.1250756E+01 Metallicity 0.5027619E+01 Ellipticity 0.5600533E-01 Gb(Abramov) 0.2249629E+00 Vb(Abramov) -0.3004094E+00 Hb(Abramov) -0.7544647E-01 Ex_ueg -0.6029069E-01 Ec_ueg -0.8617927E-02 Delta_ex -0.6463125E-01 Delta_ec 0.1532046E-01 Delta_et -0.2049571E+00 Pxc 0.6995962E+01 Qxc -0.4218623E+01 3,-1 48 3 -1 -2.084628 1.431459 0.522285 Rho 0.4304072E-01 |GRAD(Rho)| 0.2332148E-11 GRAD(Rho)x 0.1559461E-11 GRAD(Rho)y 0.8142231E-13 GRAD(Rho)z 0.1732157E-11 Laplacian 0.1793874E+00 (-1/4)Del**2(Rho)) -0.4484685E-01 Diamond 0.7810067E-01 Metallicity 0.2030582E+01 Ellipticity 0.3574054E-01 Gb(Abramov) 0.4507543E-01 Vb(Abramov) -0.4530401E-01 Hb(Abramov) -0.2285835E-03 Ex_ueg -0.1114015E-01 Ec_ueg -0.2033965E-02 Delta_ex -0.1442863E-01 Delta_ec 0.5719903E-02 Delta_et -0.5803575E-01 Pxc 0.5477062E+01 Qxc -0.2522531E+01 3,-1 49 3 +1 -1.558445 -0.335282 -1.370860 Rho 0.5560784E-02 |GRAD(Rho)| 0.2047297E-14 GRAD(Rho)x 0.1215551E-15 GRAD(Rho)y 0.5205475E-15 GRAD(Rho)z 0.1976279E-14 Laplacian 0.1741534E-01 (-1/4)Del**2(Rho)) -0.4353834E-02 Diamond 0.3597063E-03 Metallicity 0.6906235E+00 Ellipticity -0.2766919E+01 Gb(Abramov) 0.3403699E-02 Vb(Abramov) -0.2453565E-02 Hb(Abramov) 0.9501347E-03 Ex_ueg -0.7276118E-03 Ec_ueg -0.1711249E-03 Delta_ex -0.7962587E-03 Delta_ec 0.3918127E-03 Delta_et -0.2259292E-02 Pxc 0.4251935E+01 Qxc -0.2032243E+01 3,+1 50 3 -1 -3.212810 3.349465 0.368101 Rho 0.1978761E+00 |GRAD(Rho)| 0.6112458E-14 GRAD(Rho)x -0.4261999E-15 GRAD(Rho)y 0.2415277E-14 GRAD(Rho)z -0.5598834E-14 Laplacian 0.7580750E+00 (-1/4)Del**2(Rho)) -0.1895187E+00 Diamond 0.2122494E+01 Metallicity 0.6107874E+01 Ellipticity 0.4388110E-02 Gb(Abramov) 0.3192719E+00 Vb(Abramov) -0.4490251E+00 Hb(Abramov) -0.1297532E+00 Ex_ueg -0.8516143E-01 Ec_ueg -0.1157601E-01 Delta_ex -0.8711556E-01 Delta_ec 0.1765137E-01 Delta_et -0.2416237E+00 Pxc 0.7356716E+01 Qxc -0.4935343E+01 3,-1 51 3 -1 -2.771406 2.334578 1.463771 Rho 0.1632465E+00 |GRAD(Rho)| 0.7570365E-16 GRAD(Rho)x -0.3622929E-16 GRAD(Rho)y -0.2925991E-16 GRAD(Rho)z -0.5968533E-16 Laplacian 0.6302667E+00 (-1/4)Del**2(Rho)) -0.1575667E+00 Diamond 0.1435256E+01 Metallicity 0.5331243E+01 Ellipticity 0.4191938E-01 Gb(Abramov) 0.2450488E+00 Vb(Abramov) -0.3325309E+00 Hb(Abramov) -0.8748213E-01 Ex_ueg -0.6589363E-01 Ec_ueg -0.9296802E-02 Delta_ex -0.6930575E-01 Delta_ec 0.1599414E-01 Delta_et -0.2161836E+00 Pxc 0.7087774E+01 Qxc -0.4333197E+01 3,-1 52 3 +1 -2.167922 1.137729 1.558332 Rho 0.2132279E-01 |GRAD(Rho)| 0.2892658E-14 GRAD(Rho)x -0.2659079E-14 GRAD(Rho)y -0.9436070E-15 GRAD(Rho)z 0.6374753E-15 Laplacian 0.7042221E-01 (-1/4)Del**2(Rho)) -0.1760555E-01 Diamond 0.6206593E-02 Metallicity 0.1604391E+01 Ellipticity -0.2652297E+01 Gb(Abramov) 0.1644473E-01 Vb(Abramov) -0.1528391E-01 Hb(Abramov) 0.1160821E-02 Ex_ueg -0.4366938E-02 Ec_ueg -0.9054166E-03 Delta_ex -0.4038376E-02 Delta_ec 0.9089348E-03 Delta_et -0.7809363E-02 Pxc 0.4823125E+01 Qxc -0.4442977E+01 3,+1 53 3 -1 -2.453884 -0.207244 0.133165 Rho 0.4463570E-01 |GRAD(Rho)| 0.8274917E-15 GRAD(Rho)x 0.4193423E-15 GRAD(Rho)y 0.6852598E-15 GRAD(Rho)z 0.1982764E-15 Laplacian 0.1843818E+00 (-1/4)Del**2(Rho)) -0.4609546E-01 Diamond 0.8569371E-01 Metallicity 0.2099096E+01 Ellipticity 0.1488076E-01 Gb(Abramov) 0.4685677E-01 Vb(Abramov) -0.4761809E-01 Hb(Abramov) -0.7613138E-03 Ex_ueg -0.1169396E-01 Ec_ueg -0.2120574E-02 Delta_ex -0.1503136E-01 Delta_ec 0.5998746E-02 Delta_et -0.6148932E-01 Pxc 0.5514525E+01 Qxc -0.2505751E+01 3,-1 54 3 -1 -2.917864 -0.170353 2.408760 Rho 0.1669273E+00 |GRAD(Rho)| 0.3896328E-15 GRAD(Rho)x 0.2982098E-15 GRAD(Rho)y 0.1810076E-15 GRAD(Rho)z 0.1735537E-15 Laplacian 0.6433509E+00 (-1/4)Del**2(Rho)) -0.1608377E+00 Diamond 0.1496843E+01 Metallicity 0.5420562E+01 Ellipticity 0.3759713E-01 Gb(Abramov) 0.2525303E+00 Vb(Abramov) -0.3442229E+00 Hb(Abramov) -0.9169257E-01 Ex_ueg -0.6788206E-01 Ec_ueg -0.9535771E-02 Delta_ex -0.7106776E-01 Delta_ec 0.1611136E-01 Delta_et -0.2180660E+00 Pxc 0.7118675E+01 Qxc -0.4411036E+01 3,-1 55 3 -1 -2.594930 0.318900 3.855872 Rho 0.1986355E+00 |GRAD(Rho)| 0.1048746E-15 GRAD(Rho)x -0.3073713E-16 GRAD(Rho)y 0.9731053E-16 GRAD(Rho)z 0.2417771E-16 Laplacian 0.7513628E+00 (-1/4)Del**2(Rho)) -0.1878407E+00 Diamond 0.2123874E+01 Metallicity 0.6201901E+01 Ellipticity 0.4984820E-02 Gb(Abramov) 0.3193887E+00 Vb(Abramov) -0.4509367E+00 Hb(Abramov) -0.1315480E+00 Ex_ueg -0.8559745E-01 Ec_ueg -0.1162675E-01 Delta_ex -0.8650043E-01 Delta_ec 0.1760475E-01 Delta_et -0.2415023E+00 Pxc 0.7362111E+01 Qxc -0.4913470E+01 3,-1 56 3 +1 1.665879 -0.343060 0.122778 Rho 0.1033590E-01 |GRAD(Rho)| 0.1313522E-16 GRAD(Rho)x 0.1271603E-16 GRAD(Rho)y -0.2129838E-17 GRAD(Rho)z -0.2510063E-17 Laplacian 0.3804477E-01 (-1/4)Del**2(Rho)) -0.9511191E-02 Diamond 0.1314010E-02 Metallicity 0.8883117E+00 Ellipticity -0.1621495E+01 Gb(Abramov) 0.7748945E-02 Vb(Abramov) -0.5986698E-02 Hb(Abramov) 0.1762247E-02 Ex_ueg -0.1662836E-02 Ec_ueg -0.3833038E-03 Delta_ex -0.1823486E-02 Delta_ec 0.5388251E-03 Delta_et -0.3857342E-02 Pxc 0.4338168E+01 Qxc -0.3384189E+01 3,+1 57 3 +1 0.961243 -0.210927 1.622298 Rho 0.7223497E-02 |GRAD(Rho)| 0.1427958E-16 GRAD(Rho)x 0.2776057E-17 GRAD(Rho)y -0.2665312E-17 GRAD(Rho)z 0.1375122E-16 Laplacian 0.2825199E-01 (-1/4)Del**2(Rho)) -0.7062997E-02 Diamond 0.5989172E-03 Metallicity 0.6583800E+00 Ellipticity -0.1381234E+01 Gb(Abramov) 0.5483687E-02 Vb(Abramov) -0.3904378E-02 Hb(Abramov) 0.1579310E-02 Ex_ueg -0.1031292E-02 Ec_ueg -0.2438191E-03 Delta_ex -0.1236855E-02 Delta_ec 0.4002376E-03 Delta_et -0.2612679E-02 Pxc 0.4229744E+01 Qxc -0.3090302E+01 3,+1 58 3 -1 -1.620779 -2.997837 0.278312 Rho 0.1487633E+00 |GRAD(Rho)| 0.6442489E-13 GRAD(Rho)x 0.5076042E-13 GRAD(Rho)y -0.3883206E-13 GRAD(Rho)z 0.8125147E-14 Laplacian 0.6333400E+00 (-1/4)Del**2(Rho)) -0.1583350E+00 Diamond 0.1265491E+01 Metallicity 0.4544322E+01 Ellipticity 0.3960650E-01 Gb(Abramov) 0.2254775E+00 Vb(Abramov) -0.2926201E+00 Hb(Abramov) -0.6714253E-01 Ex_ueg -0.5821649E-01 Ec_ueg -0.8364392E-02 Delta_ex -0.6782343E-01 Delta_ec 0.1600751E-01 Delta_et -0.2126288E+00 Pxc 0.6960038E+01 Qxc -0.4236977E+01 3,-1 59 3 -1 -2.537561 1.277978 2.612438 Rho 0.9686037E-01 |GRAD(Rho)| 0.2126634E-13 GRAD(Rho)x 0.5333899E-14 GRAD(Rho)y 0.5904497E-14 GRAD(Rho)z -0.1972165E-13 Laplacian 0.3989888E+00 (-1/4)Del**2(Rho)) -0.9974720E-01 Diamond 0.4910254E+00 Metallicity 0.3528277E+01 Ellipticity 0.1886534E-01 Gb(Abramov) 0.1251541E+00 Vb(Abramov) -0.1505610E+00 Hb(Abramov) -0.2540689E-01 Ex_ueg -0.3285337E-01 Ec_ueg -0.5135260E-02 Delta_ex -0.3883692E-01 Delta_ec 0.1163517E-01 Delta_et -0.1441099E+00 Pxc 0.6397605E+01 Qxc -0.3337890E+01 3,-1 60 3 +1 0.360094 -2.745523 0.175761 Rho 0.2648461E-01 |GRAD(Rho)| 0.9121648E-14 GRAD(Rho)x -0.6339869E-14 GRAD(Rho)y -0.6337747E-14 GRAD(Rho)z 0.1686262E-14 Laplacian 0.9830254E-01 (-1/4)Del**2(Rho)) -0.2457564E-01 Diamond 0.1311644E-01 Metallicity 0.1649571E+01 Ellipticity -0.3782670E+01 Gb(Abramov) 0.2314030E-01 Vb(Abramov) -0.2170497E-01 Hb(Abramov) 0.1435335E-02 Ex_ueg -0.5830554E-02 Ec_ueg -0.1163749E-02 Delta_ex -0.6128206E-02 Delta_ec 0.1523874E-02 Delta_et -0.1366915E-01 Pxc 0.5010149E+01 Qxc -0.4021465E+01 3,+1 61 3 -1 -0.207884 -2.531034 0.544762 Rho 0.3643004E-01 |GRAD(Rho)| 0.1381492E-15 GRAD(Rho)x 0.4662810E-16 GRAD(Rho)y 0.1299649E-15 GRAD(Rho)z 0.4488552E-17 Laplacian 0.1496695E+00 (-1/4)Del**2(Rho)) -0.3741738E-01 Diamond 0.5177507E-01 Metallicity 0.1843229E+01 Ellipticity 0.6398296E-01 Gb(Abramov) 0.3643972E-01 Vb(Abramov) -0.3546206E-01 Hb(Abramov) 0.9776605E-03 Ex_ueg -0.8919311E-02 Ec_ueg -0.1679802E-02 Delta_ex -0.1154681E-01 Delta_ec 0.4756020E-02 Delta_et -0.4609931E-01 Pxc 0.5309739E+01 Qxc -0.2427830E+01 3,-1 62 3 -1 -1.759149 2.830993 0.178431 Rho 0.1407357E+00 |GRAD(Rho)| 0.3250379E-15 GRAD(Rho)x 0.2851181E-15 GRAD(Rho)y 0.1393606E-15 GRAD(Rho)z -0.7025630E-16 Laplacian 0.6017718E+00 (-1/4)Del**2(Rho)) -0.1504430E+00 Diamond 0.1131618E+01 Metallicity 0.4360355E+01 Ellipticity 0.3607923E-01 Gb(Abramov) 0.2096261E+00 Vb(Abramov) -0.2688092E+00 Hb(Abramov) -0.5918313E-01 Ex_ueg -0.5406599E-01 Ec_ueg -0.7853129E-02 Delta_ex -0.6364598E-01 Delta_ec 0.1554905E-01 Delta_et -0.2051728E+00 Pxc 0.6884642E+01 Qxc -0.4093240E+01 3,-1 63 3 +1 -1.219913 -1.262092 0.194960 Rho 0.8787368E-02 |GRAD(Rho)| 0.3071562E-16 GRAD(Rho)x -0.2704166E-16 GRAD(Rho)y -0.1447880E-16 GRAD(Rho)z -0.1600834E-17 Laplacian 0.3331258E-01 (-1/4)Del**2(Rho)) -0.8328144E-02 Diamond 0.9087827E-03 Metallicity 0.7740512E+00 Ellipticity -0.1471725E+01 Gb(Abramov) 0.6626498E-02 Vb(Abramov) -0.4924851E-02 Hb(Abramov) 0.1701646E-02 Ex_ueg -0.1339256E-02 Ec_ueg -0.3133713E-03 Delta_ex -0.1526118E-02 Delta_ec 0.4615051E-03 Delta_et -0.3177741E-02 Pxc 0.4273703E+01 Qxc -0.3306828E+01 3,+1 64 3 +3 -1.479157 -1.453016 1.404233 Rho 0.3709123E-02 |GRAD(Rho)| 0.3842740E-16 GRAD(Rho)x -0.1167388E-16 GRAD(Rho)y 0.3642534E-16 GRAD(Rho)z 0.3685123E-17 Laplacian 0.1422326E-01 (-1/4)Del**2(Rho)) -0.3555815E-02 Diamond 0.1138329E-03 Metallicity 0.4305921E+00 Ellipticity -0.5542163E+00 Gb(Abramov) 0.2625728E-02 Vb(Abramov) -0.1695640E-02 Hb(Abramov) 0.9300874E-03 Ex_ueg -0.4240463E-03 Ec_ueg -0.9179119E-04 Delta_ex -0.5187528E-03 Delta_ec 0.1806067E-03 Delta_et -0.1006930E-02 Pxc 0.4619684E+01 Qxc -0.2872279E+01 3,+3 65 3 +3 0.014718 0.022857 1.958896 Rho 0.4146118E-02 |GRAD(Rho)| 0.2958973E-12 GRAD(Rho)x -0.2289687E-12 GRAD(Rho)y 0.4714884E-13 GRAD(Rho)z -0.1813989E-12 Laplacian 0.1603643E-01 (-1/4)Del**2(Rho)) -0.4009108E-02 Diamond 0.9309894E-04 Metallicity 0.4598061E+00 Ellipticity -0.1483461E+00 Gb(Abramov) 0.2979974E-02 Vb(Abramov) -0.1950840E-02 Hb(Abramov) 0.1029134E-02 Ex_ueg -0.4919344E-03 Ec_ueg -0.1103539E-03 Delta_ex -0.5337922E-03 Delta_ec 0.8428092E-04 Delta_et -0.6055116E-03 Pxc 0.4457790E+01 Qxc -0.6333488E+01 3,+3 66 3 -1 -1.534498 -0.494655 3.059887 Rho 0.1326404E+00 |GRAD(Rho)| 0.3485209E-15 GRAD(Rho)x -0.1094231E-15 GRAD(Rho)y 0.3302480E-15 GRAD(Rho)z -0.2072859E-16 Laplacian 0.5674998E+00 (-1/4)Del**2(Rho)) -0.1418750E+00 Diamond 0.1019333E+01 Metallicity 0.4188968E+01 Ellipticity 0.1557144E-01 Gb(Abramov) 0.1936349E+00 Vb(Abramov) -0.2453949E+00 Hb(Abramov) -0.5175995E-01 Ex_ueg -0.4995965E-01 Ec_ueg -0.7341690E-02 Delta_ex -0.5946372E-01 Delta_ec 0.1540883E-01 Delta_et -0.2024861E+00 Pxc 0.6804925E+01 Qxc -0.3859067E+01 3,-1 67 3 +1 -0.659797 -0.694010 1.606891 Rho 0.7375951E-02 |GRAD(Rho)| 0.1208448E-16 GRAD(Rho)x 0.9916471E-17 GRAD(Rho)y -0.4731781E-17 GRAD(Rho)z -0.5030745E-17 Laplacian 0.2841976E-01 (-1/4)Del**2(Rho)) -0.7104940E-02 Diamond 0.6063018E-03 Metallicity 0.6776770E+00 Ellipticity -0.1381455E+01 Gb(Abramov) 0.5539103E-02 Vb(Abramov) -0.3973265E-02 Hb(Abramov) 0.1565838E-02 Ex_ueg -0.1060415E-02 Ec_ueg -0.2505502E-03 Delta_ex -0.1243208E-02 Delta_ec 0.3892614E-03 Delta_et -0.2566113E-02 Pxc 0.4232344E+01 Qxc -0.3193762E+01 3,+1 68 3 -1 -1.296655 -4.509993 0.459393 Rho 0.1995450E+00 |GRAD(Rho)| 0.5600829E-14 GRAD(Rho)x -0.2574384E-14 GRAD(Rho)y -0.2541912E-14 GRAD(Rho)z -0.4275572E-14 Laplacian 0.7579712E+00 (-1/4)Del**2(Rho)) -0.1894928E+00 Diamond 0.2147018E+01 Metallicity 0.6194816E+01 Ellipticity 0.6125986E-02 Gb(Abramov) 0.3219740E+00 Vb(Abramov) -0.4544552E+00 Hb(Abramov) -0.1324812E+00 Ex_ueg -0.8612040E-01 Ec_ueg -0.1168757E-01 Delta_ex -0.8731310E-01 Delta_ec 0.1764830E-01 Delta_et -0.2418823E+00 Pxc 0.7368547E+01 Qxc -0.4947393E+01 3,-1 69 3 -1 -1.277590 0.893175 3.097440 Rho 0.8424899E-01 |GRAD(Rho)| 0.1735358E-15 GRAD(Rho)x 0.1363452E-15 GRAD(Rho)y 0.1061366E-15 GRAD(Rho)z -0.1611480E-16 Laplacian 0.3703513E+00 (-1/4)Del**2(Rho)) -0.9258783E-01 Diamond 0.3910102E+00 Metallicity 0.3012593E+01 Ellipticity 0.3279139E-01 Gb(Abramov) 0.1082135E+00 Vb(Abramov) -0.1238391E+00 Hb(Abramov) -0.1562563E-01 Ex_ueg -0.2727750E-01 Ec_ueg -0.4381242E-02 Delta_ex -0.3505161E-01 Delta_ec 0.1135032E-01 Delta_et -0.1366141E+00 Pxc 0.6225975E+01 Qxc -0.3088160E+01 3,-1 70 3 +1 -0.317512 0.935070 1.652406 Rho 0.7161820E-02 |GRAD(Rho)| 0.2570405E-17 GRAD(Rho)x -0.1920637E-17 GRAD(Rho)y 0.1314944E-17 GRAD(Rho)z 0.1090437E-17 Laplacian 0.2788066E-01 (-1/4)Del**2(Rho)) -0.6970165E-02 Diamond 0.5869017E-03 Metallicity 0.6576817E+00 Ellipticity -0.1387414E+01 Gb(Abramov) 0.5410801E-02 Vb(Abramov) -0.3851438E-02 Hb(Abramov) 0.1559363E-02 Ex_ueg -0.1019568E-02 Ec_ueg -0.2410990E-03 Delta_ex -0.1219555E-02 Delta_ec 0.3977555E-03 Delta_et -0.2588329E-02 Pxc 0.4228836E+01 Qxc -0.3066091E+01 3,+1 71 3 +1 -0.480608 1.645841 0.081095 Rho 0.1086837E-01 |GRAD(Rho)| 0.6178078E-15 GRAD(Rho)x 0.1562716E-15 GRAD(Rho)y -0.4146357E-15 GRAD(Rho)z -0.4305147E-15 Laplacian 0.4001565E-01 (-1/4)Del**2(Rho)) -0.1000391E-01 Diamond 0.1462813E-02 Metallicity 0.9183132E+00 Ellipticity -0.1631610E+01 Gb(Abramov) 0.8200395E-02 Vb(Abramov) -0.6396879E-02 Hb(Abramov) 0.1803517E-02 Ex_ueg -0.1778024E-02 Ec_ueg -0.4075844E-03 Delta_ex -0.1937158E-02 Delta_ec 0.5564346E-03 Delta_et -0.4042134E-02 Pxc 0.4362347E+01 Qxc -0.3481375E+01 3,+1 72 3 +1 2.143512 1.319486 1.505078 Rho 0.2290834E-01 |GRAD(Rho)| 0.1124478E-14 GRAD(Rho)x 0.8228054E-15 GRAD(Rho)y 0.2474863E-15 GRAD(Rho)z 0.7253915E-15 Laplacian 0.7931362E-01 (-1/4)Del**2(Rho)) -0.1982840E-01 Diamond 0.8435972E-02 Metallicity 0.1605418E+01 Ellipticity -0.3372281E+01 Gb(Abramov) 0.1852442E-01 Vb(Abramov) -0.1722043E-01 Hb(Abramov) 0.1303988E-02 Ex_ueg -0.4805183E-02 Ec_ueg -0.9839902E-03 Delta_ex -0.4726412E-02 Delta_ec 0.1179842E-02 Delta_et -0.1024128E-01 Pxc 0.4883365E+01 Qxc -0.4005969E+01 3,+1 73 3 -1 -0.603297 -3.599064 1.512876 Rho 0.1610419E+00 |GRAD(Rho)| 0.2600024E-15 GRAD(Rho)x 0.1761286E-15 GRAD(Rho)y -0.1708465E-16 GRAD(Rho)z 0.1904943E-15 Laplacian 0.6290476E+00 (-1/4)Del**2(Rho)) -0.1572619E+00 Diamond 0.1409763E+01 Metallicity 0.5221889E+01 Ellipticity 0.5630998E-01 Gb(Abramov) 0.2417086E+00 Vb(Abramov) -0.3261553E+00 Hb(Abramov) -0.8444673E-01 Ex_ueg -0.6470980E-01 Ec_ueg -0.9154058E-02 Delta_ex -0.6894389E-01 Delta_ec 0.1602577E-01 Delta_et -0.2162453E+00 Pxc 0.7068975E+01 Qxc -0.4302064E+01 3,-1 74 3 -1 1.169721 3.317292 0.877174 Rho 0.2818167E-01 |GRAD(Rho)| 0.2646648E-16 GRAD(Rho)x 0.8150786E-17 GRAD(Rho)y -0.7027475E-17 GRAD(Rho)z 0.2417961E-16 Laplacian 0.1068351E+00 (-1/4)Del**2(Rho)) -0.2670878E-01 Diamond 0.2675774E-01 Metallicity 0.1683360E+01 Ellipticity 0.1144014E+00 Gb(Abramov) 0.2529927E-01 Vb(Abramov) -0.2388976E-01 Hb(Abramov) 0.1409511E-02 Ex_ueg -0.6333942E-02 Ec_ueg -0.1250203E-02 Delta_ex -0.7812948E-02 Delta_ec 0.3511722E-02 Delta_et -0.3167051E-01 Pxc 0.5066331E+01 Qxc -0.2224819E+01 3,-1 75 3 -1 -0.011969 3.205155 -0.262163 Rho 0.1139977E+00 |GRAD(Rho)| 0.3447910E-15 GRAD(Rho)x 0.3369700E-15 GRAD(Rho)y -0.7131340E-16 GRAD(Rho)z -0.1569721E-16 Laplacian 0.4917196E+00 (-1/4)Del**2(Rho)) -0.1229299E+00 Diamond 0.7416441E+00 Metallicity 0.3755971E+01 Ellipticity 0.2562992E-01 Gb(Abramov) 0.1589068E+00 Vb(Abramov) -0.1948837E+00 Hb(Abramov) -0.3597689E-01 Ex_ueg -0.4082376E-01 Ec_ueg -0.6180516E-02 Delta_ex -0.4978329E-01 Delta_ec 0.1396729E-01 Delta_et -0.1788708E+00 Pxc 0.6605234E+01 Qxc -0.3564277E+01 3,-1 76 3 +1 0.030529 -0.004132 3.163506 Rho 0.1141233E-01 |GRAD(Rho)| 0.2591212E-16 GRAD(Rho)x -0.4267217E-17 GRAD(Rho)y -0.2550780E-16 GRAD(Rho)z -0.1606507E-17 Laplacian 0.5430715E-01 (-1/4)Del**2(Rho)) -0.1357679E-01 Diamond 0.1981508E-02 Metallicity 0.7340292E+00 Ellipticity -0.1264385E+01 Gb(Abramov) 0.1071215E-01 Vb(Abramov) -0.7847515E-02 Hb(Abramov) 0.2864636E-02 Ex_ueg -0.1897656E-02 Ec_ueg -0.4325085E-03 Delta_ex -0.2618983E-02 Delta_ec 0.6774131E-03 Delta_et -0.5038998E-02 Pxc 0.4387558E+01 Qxc -0.3866153E+01 3,+1 77 3 -1 1.045281 2.230526 0.094810 Rho 0.4705118E-01 |GRAD(Rho)| 0.1073347E-11 GRAD(Rho)x 0.1782277E-13 GRAD(Rho)y -0.9566061E-12 GRAD(Rho)z 0.4864774E-12 Laplacian 0.1879794E+00 (-1/4)Del**2(Rho)) -0.4699486E-01 Diamond 0.9141408E-01 Metallicity 0.2247952E+01 Ellipticity 0.1244550E-01 Gb(Abramov) 0.4893694E-01 Vb(Abramov) -0.5087902E-01 Hb(Abramov) -0.1942077E-02 Ex_ueg -0.1254524E-01 Ec_ueg -0.2252534E-02 Delta_ex -0.1541056E-01 Delta_ec 0.5910675E-02 Delta_et -0.6141274E-01 Pxc 0.5569391E+01 Qxc -0.2607242E+01 3,-1 78 3 +1 0.519844 1.743949 -1.452148 Rho 0.6588475E-02 |GRAD(Rho)| 0.3071686E-15 GRAD(Rho)x -0.7172349E-16 GRAD(Rho)y -0.2387219E-15 GRAD(Rho)z 0.1794997E-15 Laplacian 0.1933029E-01 (-1/4)Del**2(Rho)) -0.4832574E-02 Diamond 0.4927942E-03 Metallicity 0.8254349E+00 Ellipticity -0.5557660E+01 Gb(Abramov) 0.3886545E-02 Vb(Abramov) -0.2940516E-02 Hb(Abramov) 0.9460287E-03 Ex_ueg -0.9122172E-03 Ec_ueg -0.2158990E-03 Delta_ex -0.9115120E-03 Delta_ec 0.4243742E-03 Delta_et -0.2574689E-02 Pxc 0.4225203E+01 Qxc -0.2147897E+01 3,+1 79 3 -1 0.223901 -0.709978 0.239809 Rho 0.1661756E+00 |GRAD(Rho)| 0.5517709E-15 GRAD(Rho)x 0.3859760E-15 GRAD(Rho)y 0.2636780E-15 GRAD(Rho)z 0.2931683E-15 Laplacian 0.4058129E+00 (-1/4)Del**2(Rho)) -0.1014532E+00 Diamond 0.9476676E+00 Metallicity 0.8529027E+01 Ellipticity 0.1427938E-01 Gb(Abramov) 0.2118517E+00 Vb(Abramov) -0.3222502E+00 Hb(Abramov) -0.1103985E+00 Ex_ueg -0.6747478E-01 Ec_ueg -0.9486904E-02 Delta_ex -0.4485254E-01 Delta_ec 0.1030773E-01 Delta_et -0.1397874E+00 Pxc 0.7112413E+01 Qxc -0.4351349E+01 3,-1 80 3 -1 0.515454 1.736255 -1.599571 Rho 0.6597771E-02 |GRAD(Rho)| 0.5028561E-15 GRAD(Rho)x -0.1014098E-15 GRAD(Rho)y 0.4913746E-15 GRAD(Rho)z 0.3363524E-16 Laplacian 0.1975177E-01 (-1/4)Del**2(Rho)) -0.4937942E-02 Diamond 0.5935144E-03 Metallicity 0.8097220E+00 Ellipticity 0.4215597E+01 Gb(Abramov) 0.3958355E-02 Vb(Abramov) -0.2978767E-02 Hb(Abramov) 0.9795872E-03 Ex_ueg -0.9139338E-03 Ec_ueg -0.2163064E-03 Delta_ex -0.9887893E-03 Delta_ec 0.5355905E-03 Delta_et -0.3194038E-02 Pxc 0.4225181E+01 Qxc -0.1846167E+01 3,-1 81 3 -1 0.061158 0.086540 -0.876447 Rho 0.2043061E+00 |GRAD(Rho)| 0.2150499E-13 GRAD(Rho)x -0.5703771E-14 GRAD(Rho)y -0.3082170E-14 GRAD(Rho)z -0.2050443E-13 Laplacian 0.5819314E+00 (-1/4)Del**2(Rho)) -0.1454829E+00 Diamond 0.1653416E+01 Metallicity 0.8392221E+01 Ellipticity 0.2132236E-02 Gb(Abramov) 0.3004759E+00 Vb(Abramov) -0.4554690E+00 Hb(Abramov) -0.1549931E+00 Ex_ueg -0.8887102E-01 Ec_ueg -0.1200670E-01 Delta_ex -0.6716086E-01 Delta_ec 0.1296296E-01 Delta_et -0.1762016E+00 Pxc 0.7401787E+01 Qxc -0.5180982E+01 3,-1 82 3 -1 0.539535 0.602714 0.283684 Rho 0.1608985E+00 |GRAD(Rho)| 0.3749612E-15 GRAD(Rho)x -0.8673617E-16 GRAD(Rho)y -0.3642919E-15 GRAD(Rho)z -0.1908196E-16 Laplacian 0.3860414E+00 (-1/4)Del**2(Rho)) -0.9651036E-01 Diamond 0.8677984E+00 Metallicity 0.8496353E+01 Ellipticity 0.8336043E-02 Gb(Abramov) 0.2010046E+00 Vb(Abramov) -0.3054988E+00 Hb(Abramov) -0.1044942E+00 Ex_ueg -0.6463300E-01 Ec_ueg -0.9144785E-02 Delta_ex -0.4233333E-01 Delta_ec 0.9894800E-02 Delta_et -0.1336448E+00 Pxc 0.7067744E+01 Qxc -0.4278341E+01 3,-1 83 3 -1 0.630616 -1.743047 1.756006 Rho 0.3688975E-01 |GRAD(Rho)| 0.8017561E-13 GRAD(Rho)x 0.1358011E-13 GRAD(Rho)y -0.1172186E-13 GRAD(Rho)z 0.7814287E-13 Laplacian 0.1388184E+00 (-1/4)Del**2(Rho)) -0.3470461E-01 Diamond 0.4412112E-01 Metallicity 0.2029282E+01 Ellipticity 0.1546400E+00 Gb(Abramov) 0.3487397E-01 Vb(Abramov) -0.3504334E-01 Hb(Abramov) -0.1693681E-03 Ex_ueg -0.9069696E-02 Ec_ueg -0.1704166E-02 Delta_ex -0.1043681E-01 Delta_ec 0.3865475E-02 Delta_et -0.3756521E-01 Pxc 0.5322073E+01 Qxc -0.2700006E+01 3,-1 84 3 -1 -0.119961 -1.572945 3.077691 Rho 0.1343723E+00 |GRAD(Rho)| 0.5251054E-12 GRAD(Rho)x -0.4442124E-12 GRAD(Rho)y 0.2742641E-12 GRAD(Rho)z 0.5648147E-13 Laplacian 0.5505922E+00 (-1/4)Del**2(Rho)) -0.1376480E+00 Diamond 0.9761012E+00 Metallicity 0.4411971E+01 Ellipticity 0.2946106E-01 Gb(Abramov) 0.1929819E+00 Vb(Abramov) -0.2483157E+00 Hb(Abramov) -0.5533384E-01 Ex_ueg -0.5083131E-01 Ec_ueg -0.7450751E-02 Delta_ex -0.5754441E-01 Delta_ec 0.1431911E-01 Delta_et -0.1874687E+00 Pxc 0.6822307E+01 Qxc -0.4018713E+01 3,-1 85 3 +1 1.209070 -1.169210 -1.414078 Rho 0.5786460E-02 |GRAD(Rho)| 0.4574392E-16 GRAD(Rho)x -0.3728622E-16 GRAD(Rho)y -0.1202934E-16 GRAD(Rho)z -0.2361227E-16 Laplacian 0.1766297E-01 (-1/4)Del**2(Rho)) -0.4415741E-02 Diamond 0.3790343E-03 Metallicity 0.7276197E+00 Ellipticity -0.3224714E+01 Gb(Abramov) 0.3479324E-02 Vb(Abramov) -0.2542907E-02 Hb(Abramov) 0.9364171E-03 Ex_ueg -0.7672478E-03 Ec_ueg -0.1809128E-03 Delta_ex -0.8101110E-03 Delta_ec 0.3893325E-03 Delta_et -0.2275268E-02 Pxc 0.4240981E+01 Qxc -0.2080769E+01 3,+1 86 3 -1 1.208805 -1.139120 -1.650389 Rho 0.5826396E-02 |GRAD(Rho)| 0.6006995E-17 GRAD(Rho)x -0.4110489E-17 GRAD(Rho)y 0.2933315E-17 GRAD(Rho)z 0.3253235E-17 Laplacian 0.1811124E-01 (-1/4)Del**2(Rho)) -0.4527809E-02 Diamond 0.5166688E-03 Metallicity 0.7177915E+00 Ellipticity 0.1995289E+01 Gb(Abramov) 0.3560210E-02 Vb(Abramov) -0.2592611E-02 Hb(Abramov) 0.9675993E-03 Ex_ueg -0.7743162E-03 Ec_ueg -0.1826475E-03 Delta_ex -0.9261236E-03 Delta_ec 0.5673893E-03 Delta_et -0.3227172E-02 Pxc 0.4239402E+01 Qxc -0.1632254E+01 3,-1 87 3 -1 0.002736 -3.770927 0.028795 Rho 0.1503513E+00 |GRAD(Rho)| 0.1183766E-15 GRAD(Rho)x 0.3691708E-16 GRAD(Rho)y -0.1068820E-15 GRAD(Rho)z 0.3501973E-16 Laplacian 0.5932009E+00 (-1/4)Del**2(Rho)) -0.1483002E+00 Diamond 0.1218582E+01 Metallicity 0.4938442E+01 Ellipticity 0.5045222E-01 Gb(Abramov) 0.2209288E+00 Vb(Abramov) -0.2935574E+00 Hb(Abramov) -0.7262860E-01 Ex_ueg -0.5904656E-01 Ec_ueg -0.8466005E-02 Delta_ex -0.6387071E-01 Delta_ec 0.1527400E-01 Delta_et -0.2039299E+00 Pxc 0.6974548E+01 Qxc -0.4181661E+01 3,-1 88 3 -1 0.395516 1.579348 3.121385 Rho 0.1825603E+00 |GRAD(Rho)| 0.6399238E-12 GRAD(Rho)x 0.6314893E-12 GRAD(Rho)y 0.9445767E-13 GRAD(Rho)z -0.4244400E-13 Laplacian 0.7416450E+00 (-1/4)Del**2(Rho)) -0.1854113E+00 Diamond 0.1889447E+01 Metallicity 0.5458765E+01 Ellipticity 0.2052363E-01 Gb(Abramov) 0.2922936E+00 Vb(Abramov) -0.3991759E+00 Hb(Abramov) -0.1068823E+00 Ex_ueg -0.7648805E-01 Ec_ueg -0.1055950E-01 Delta_ex -0.8353543E-01 Delta_ec 0.1771030E-01 Delta_et -0.2408821E+00 Pxc 0.7243528E+01 Qxc -0.4716771E+01 3,-1 89 3 -1 0.976835 -2.356908 3.881240 Rho 0.2233216E+00 |GRAD(Rho)| 0.1726774E-15 GRAD(Rho)x 0.5809968E-16 GRAD(Rho)y 0.1476683E-15 GRAD(Rho)z -0.6808790E-16 Laplacian 0.8152049E+00 (-1/4)Del**2(Rho)) -0.2038012E+00 Diamond 0.2651616E+01 Metallicity 0.6948606E+01 Ellipticity 0.7074548E-02 Gb(Abramov) 0.3718899E+00 Vb(Abramov) -0.5399785E+00 Hb(Abramov) -0.1680887E+00 Ex_ueg -0.1000674E+00 Ec_ueg -0.1329381E-01 Delta_ex -0.9671113E-01 Delta_ec 0.1847259E-01 Delta_et -0.2554063E+00 Pxc 0.7527371E+01 Qxc -0.5235385E+01 3,-1 90 3 +1 1.146339 2.626776 0.905742 Rho 0.1889809E-01 |GRAD(Rho)| 0.1230442E-12 GRAD(Rho)x 0.9815245E-13 GRAD(Rho)y -0.7105640E-13 GRAD(Rho)z -0.2137670E-13 Laplacian 0.6672076E-01 (-1/4)Del**2(Rho)) -0.1668019E-01 Diamond 0.3917817E-02 Metallicity 0.1384784E+01 Ellipticity -0.1553814E+01 Gb(Abramov) 0.1496987E-01 Vb(Abramov) -0.1325955E-01 Hb(Abramov) 0.1710320E-02 Ex_ueg -0.3717711E-02 Ec_ueg -0.7866943E-03 Delta_ex -0.3534706E-02 Delta_ec 0.5628815E-03 Delta_et -0.4862554E-02 Pxc 0.4725737E+01 Qxc -0.6279663E+01 3,+1 91 3 -1 1.171633 4.281959 -0.295098 Rho 0.1980225E+00 |GRAD(Rho)| 0.2333529E-12 GRAD(Rho)x -0.3506097E-13 GRAD(Rho)y -0.2277920E-12 GRAD(Rho)z -0.3653909E-13 Laplacian 0.7295110E+00 (-1/4)Del**2(Rho)) -0.1823777E+00 Diamond 0.2072432E+01 Metallicity 0.6354854E+01 Ellipticity 0.2148092E-01 Gb(Abramov) 0.3147492E+00 Vb(Abramov) -0.4471206E+00 Hb(Abramov) -0.1323714E+00 Ex_ueg -0.8524544E-01 Ec_ueg -0.1158579E-01 Delta_ex -0.8404217E-01 Delta_ec 0.1732789E-01 Delta_et -0.2383982E+00 Pxc 0.7357757E+01 Qxc -0.4850110E+01 3,-1 92 3 -1 2.364075 1.578614 2.647019 Rho 0.1061323E+00 |GRAD(Rho)| 0.1929249E-14 GRAD(Rho)x -0.1579046E-14 GRAD(Rho)y 0.8888391E-15 GRAD(Rho)z 0.6622544E-15 Laplacian 0.4120414E+00 (-1/4)Del**2(Rho)) -0.1030104E+00 Diamond 0.5494714E+00 Metallicity 0.3978797E+01 Ellipticity 0.1671689E-01 Gb(Abramov) 0.1369831E+00 Vb(Abramov) -0.1709559E+00 Hb(Abramov) -0.3397277E-01 Ex_ueg -0.3711208E-01 Ec_ueg -0.5698001E-02 Delta_ex -0.4069946E-01 Delta_ec 0.1130699E-01 Delta_et -0.1420510E+00 Pxc 0.6513176E+01 Qxc -0.3599497E+01 3,-1 93 3 -1 0.953786 3.314082 -1.431914 Rho 0.2027397E+00 |GRAD(Rho)| 0.1091595E-14 GRAD(Rho)x 0.8906043E-16 GRAD(Rho)y 0.7138455E-16 GRAD(Rho)z 0.1085612E-14 Laplacian 0.7528101E+00 (-1/4)Del**2(Rho)) -0.1882025E+00 Diamond 0.2201661E+01 Metallicity 0.6404606E+01 Ellipticity 0.8990498E-02 Gb(Abramov) 0.3263622E+00 Vb(Abramov) -0.4645219E+00 Hb(Abramov) -0.1381597E+00 Ex_ueg -0.8796370E-01 Ec_ueg -0.1190157E-01 Delta_ex -0.8725931E-01 Delta_ec 0.1778688E-01 Delta_et -0.2452710E+00 Pxc 0.7390934E+01 Qxc -0.4905825E+01 3,-1 94 3 -1 1.451519 0.671614 3.090451 Rho 0.1007072E+00 |GRAD(Rho)| 0.9569201E-16 GRAD(Rho)x -0.3771329E-16 GRAD(Rho)y -0.7258056E-16 GRAD(Rho)z -0.4966620E-16 Laplacian 0.4169635E+00 (-1/4)Del**2(Rho)) -0.1042409E+00 Diamond 0.5253963E+00 Metallicity 0.3602601E+01 Ellipticity 0.2110455E-01 Gb(Abramov) 0.1320836E+00 Vb(Abramov) -0.1599264E+00 Hb(Abramov) -0.2784275E-01 Ex_ueg -0.3460450E-01 Ec_ueg -0.5367913E-02 Delta_ex -0.4074133E-01 Delta_ec 0.1168099E-01 Delta_et -0.1453935E+00 Pxc 0.6446546E+01 Qxc -0.3487832E+01 3,-1 95 3 -1 1.367953 -1.998173 0.084803 Rho 0.5051417E-01 |GRAD(Rho)| 0.4789205E-15 GRAD(Rho)x -0.4289722E-15 GRAD(Rho)y 0.2128712E-15 GRAD(Rho)z 0.5789470E-17 Laplacian 0.2059537E+00 (-1/4)Del**2(Rho)) -0.5148843E-01 Diamond 0.1115781E+00 Metallicity 0.2309576E+01 Ellipticity 0.1963440E-01 Gb(Abramov) 0.5414502E-01 Vb(Abramov) -0.5680162E-01 Hb(Abramov) -0.2656596E-02 Ex_ueg -0.1379122E-01 Ec_ueg -0.2443315E-02 Delta_ex -0.1723917E-01 Delta_ec 0.6569748E-02 Delta_et -0.6958904E-01 Pxc 0.5644471E+01 Qxc -0.2624023E+01 3,-1 96 3 -1 1.537522 -2.403283 2.456780 Rho 0.1924128E+00 |GRAD(Rho)| 0.2671181E-15 GRAD(Rho)x 0.1240869E-15 GRAD(Rho)y 0.1931506E-15 GRAD(Rho)z 0.1365553E-15 Laplacian 0.7242898E+00 (-1/4)Del**2(Rho)) -0.1810725E+00 Diamond 0.1969746E+01 Metallicity 0.6101325E+01 Ellipticity 0.4224652E-01 Gb(Abramov) 0.3048453E+00 Vb(Abramov) -0.4286181E+00 Hb(Abramov) -0.1237728E+00 Ex_ueg -0.8204091E-01 Ec_ueg -0.1121189E-01 Delta_ex -0.8270505E-01 Delta_ec 0.1710787E-01 Delta_et -0.2340138E+00 Pxc 0.7317311E+01 Qxc -0.4834328E+01 3,-1 97 3 +1 1.568144 -2.224043 0.881362 Rho 0.2306428E-01 |GRAD(Rho)| 0.3349161E-16 GRAD(Rho)x 0.1271526E-16 GRAD(Rho)y -0.5229216E-17 GRAD(Rho)z 0.3053957E-16 Laplacian 0.8444177E-01 (-1/4)Del**2(Rho)) -0.2111044E-01 Diamond 0.7104347E-02 Metallicity 0.1525068E+01 Ellipticity -0.1754589E+01 Gb(Abramov) 0.1943944E-01 Vb(Abramov) -0.1776843E-01 Hb(Abramov) 0.1671005E-02 Ex_ueg -0.4848846E-02 Ec_ueg -0.9917564E-03 Delta_ex -0.4804063E-02 Delta_ec 0.8326328E-03 Delta_et -0.7377371E-02 Pxc 0.4889150E+01 Qxc -0.5769726E+01 3,+1 98 3 -1 2.240216 -2.653234 0.855163 Rho 0.4518286E-01 |GRAD(Rho)| 0.2507279E-16 GRAD(Rho)x 0.2014832E-16 GRAD(Rho)y -0.1492149E-16 GRAD(Rho)z -0.1973587E-18 Laplacian 0.1815343E+00 (-1/4)Del**2(Rho)) -0.4538359E-01 Diamond 0.8623670E-01 Metallicity 0.2175758E+01 Ellipticity 0.2747014E-01 Gb(Abramov) 0.4671300E-01 Vb(Abramov) -0.4804242E-01 Hb(Abramov) -0.1329418E-02 Ex_ueg -0.1188548E-01 Ec_ueg -0.2150383E-02 Delta_ex -0.1486614E-01 Delta_ec 0.5946067E-02 Delta_et -0.6115854E-01 Pxc 0.5527145E+01 Qxc -0.2500164E+01 3,-1 99 3 -1 1.196183 -1.088183 3.084995 Rho 0.1708886E+00 |GRAD(Rho)| 0.7024549E-15 GRAD(Rho)x -0.3111796E-15 GRAD(Rho)y -0.6254762E-15 GRAD(Rho)z 0.7341404E-16 Laplacian 0.7039125E+00 (-1/4)Del**2(Rho)) -0.1759781E+00 Diamond 0.1661117E+01 Metallicity 0.5151689E+01 Ellipticity 0.2390741E-01 Gb(Abramov) 0.2684161E+00 Vb(Abramov) -0.3608542E+00 Hb(Abramov) -0.9243803E-01 Ex_ueg -0.7003833E-01 Ec_ueg -0.9793834E-02 Delta_ex -0.7801705E-01 Delta_ec 0.1717249E-01 Delta_et -0.2321333E+00 Pxc 0.7151268E+01 Qxc -0.4543142E+01 3,-1 100 3 -1 2.272882 1.117365 0.568829 Rho 0.4250485E-01 |GRAD(Rho)| 0.3638545E-16 GRAD(Rho)x 0.3532974E-16 GRAD(Rho)y -0.4972348E-17 GRAD(Rho)z -0.7140435E-17 Laplacian 0.1758429E+00 (-1/4)Del**2(Rho)) -0.4396072E-01 Diamond 0.7506457E-01 Metallicity 0.2028706E+01 Ellipticity 0.4368072E-01 Gb(Abramov) 0.4417104E-01 Vb(Abramov) -0.4438137E-01 Hb(Abramov) -0.2103257E-03 Ex_ueg -0.1095560E-01 Ec_ueg -0.2004963E-02 Delta_ex -0.1408936E-01 Delta_ec 0.5588113E-02 Delta_et -0.5650320E-01 Pxc 0.5464243E+01 Qxc -0.2521310E+01 3,-1 101 3 -1 3.104870 -3.164067 -0.273030 Rho 0.1948649E+00 |GRAD(Rho)| 0.1695109E-14 GRAD(Rho)x -0.1626249E-14 GRAD(Rho)y 0.4776995E-15 GRAD(Rho)z 0.2260562E-16 Laplacian 0.7278268E+00 (-1/4)Del**2(Rho)) -0.1819567E+00 Diamond 0.2023685E+01 Metallicity 0.6201184E+01 Ellipticity 0.2373779E-01 Gb(Abramov) 0.3093623E+00 Vb(Abramov) -0.4367679E+00 Hb(Abramov) -0.1274056E+00 Ex_ueg -0.8343789E-01 Ec_ueg -0.1137511E-01 Delta_ex -0.8347524E-01 Delta_ec 0.1730786E-01 Delta_et -0.2375994E+00 Pxc 0.7335126E+01 Qxc -0.4822966E+01 3,-1 102 3 -1 3.327708 0.105384 0.218999 Rho 0.1486836E+00 |GRAD(Rho)| 0.4785084E-15 GRAD(Rho)x 0.2362883E-16 GRAD(Rho)y 0.4365540E-15 GRAD(Rho)z 0.1945059E-15 Laplacian 0.6325765E+00 (-1/4)Del**2(Rho)) -0.1581441E+00 Diamond 0.1266369E+01 Metallicity 0.4545749E+01 Ellipticity 0.3503099E-01 Gb(Abramov) 0.2252433E+00 Vb(Abramov) -0.2923425E+00 Hb(Abramov) -0.6709921E-01 Ex_ueg -0.5817495E-01 Ec_ueg -0.8359302E-02 Delta_ex -0.6776517E-01 Delta_ec 0.1604822E-01 Delta_et -0.2132863E+00 Pxc 0.6959307E+01 Qxc -0.4222598E+01 3,-1 103 3 -1 2.768483 -1.596470 -0.197199 Rho 0.1078409E+00 |GRAD(Rho)| 0.4238471E-15 GRAD(Rho)x 0.6610923E-16 GRAD(Rho)y 0.4137993E-15 GRAD(Rho)z 0.6360879E-16 Laplacian 0.4659955E+00 (-1/4)Del**2(Rho)) -0.1164989E+00 Diamond 0.6623348E+00 Metallicity 0.3613020E+01 Ellipticity 0.2716649E-01 Gb(Abramov) 0.1478180E+00 Vb(Abramov) -0.1791372E+00 Hb(Abramov) -0.3131916E-01 Ex_ueg -0.3791079E-01 Ec_ueg -0.5802423E-02 Delta_ex -0.4664800E-01 Delta_ec 0.1353802E-01 Delta_et -0.1717027E+00 Pxc 0.6533614E+01 Qxc -0.3445703E+01 3,-1 104 3 -1 3.388271 1.262871 1.481077 Rho 0.1587116E+00 |GRAD(Rho)| 0.1961332E-14 GRAD(Rho)x -0.1835249E-14 GRAD(Rho)y -0.8888425E-16 GRAD(Rho)z -0.6861373E-15 Laplacian 0.6184928E+00 (-1/4)Del**2(Rho)) -0.1546232E+00 Diamond 0.1365414E+01 Metallicity 0.5183538E+01 Ellipticity 0.5663629E-01 Gb(Abramov) 0.2366647E+00 Vb(Abramov) -0.3187062E+00 Hb(Abramov) -0.8204147E-01 Ex_ueg -0.6346437E-01 Ec_ueg -0.9003494E-02 Delta_ex -0.6757469E-01 Delta_ec 0.1586992E-01 Delta_et -0.2138613E+00 Pxc 0.7048860E+01 Qxc -0.4258036E+01 3,-1 105 3 -1 3.221838 1.891919 -0.013886 Rho 0.1507136E+00 |GRAD(Rho)| 0.1001891E-13 GRAD(Rho)x -0.9463120E-14 GRAD(Rho)y -0.2268043E-14 GRAD(Rho)z 0.2384106E-14 Laplacian 0.5917531E+00 (-1/4)Del**2(Rho)) -0.1479383E+00 Diamond 0.1221462E+01 Metallicity 0.4970424E+01 Ellipticity 0.5356122E-01 Gb(Abramov) 0.2211782E+00 Vb(Abramov) -0.2944181E+00 Hb(Abramov) -0.7323991E-01 Ex_ueg -0.5923637E-01 Ec_ueg -0.8489212E-02 Delta_ex -0.6377553E-01 Delta_ec 0.1526893E-01 Delta_et -0.2040263E+00 Pxc 0.6977840E+01 Qxc -0.4176818E+01 3,-1 106 3 -1 4.498640 1.113441 0.405094 Rho 0.1992358E+00 |GRAD(Rho)| 0.1048155E-14 GRAD(Rho)x -0.1036497E-14 GRAD(Rho)y -0.1049779E-15 GRAD(Rho)z 0.1152507E-15 Laplacian 0.7633030E+00 (-1/4)Del**2(Rho)) -0.1908258E+00 Diamond 0.2153005E+01 Metallicity 0.6135666E+01 Ellipticity 0.5690082E-02 Gb(Abramov) 0.3223577E+00 Vb(Abramov) -0.4538896E+00 Hb(Abramov) -0.1315319E+00 Ex_ueg -0.8594253E-01 Ec_ueg -0.1166689E-01 Delta_ex -0.8785773E-01 Delta_ec 0.1771800E-01 Delta_et -0.2425928E+00 Pxc 0.7366362E+01 Qxc -0.4958670E+01 3,-1 107 3 -1 -4.362014 -1.176659 -0.281020 Rho 0.1928960E+00 |GRAD(Rho)| 0.3210354E-08 GRAD(Rho)x -0.2974117E-08 GRAD(Rho)y -0.1207064E-08 GRAD(Rho)z 0.6325052E-10 Laplacian 0.7254721E+00 (-1/4)Del**2(Rho)) -0.1813680E+00 Diamond 0.1991902E+01 Metallicity 0.6116899E+01 Ellipticity 0.2303223E-01 Gb(Abramov) 0.3058137E+00 Vb(Abramov) -0.4302593E+00 Hb(Abramov) -0.1244457E+00 Ex_ueg -0.8231573E-01 Ec_ueg -0.1124403E-01 Delta_ex -0.8298538E-01 Delta_ec 0.1728934E-01 Delta_et -0.2370943E+00 Pxc 0.7320838E+01 Qxc -0.4799801E+01 3,-1 108 3 -1 -3.255898 -0.815852 -1.259707 Rho 0.1937266E+00 |GRAD(Rho)| 0.1058904E-15 GRAD(Rho)x 0.5219078E-16 GRAD(Rho)y 0.2681876E-16 GRAD(Rho)z -0.8814564E-16 Laplacian 0.7569018E+00 (-1/4)Del**2(Rho)) -0.1892254E+00 Diamond 0.2072684E+01 Metallicity 0.5905033E+01 Ellipticity 0.3615111E-02 Gb(Abramov) 0.3123807E+00 Vb(Abramov) -0.4355359E+00 Hb(Abramov) -0.1231553E+00 Ex_ueg -0.8278862E-01 Ec_ueg -0.1129930E-01 Delta_ex -0.8655983E-01 Delta_ec 0.1781178E-01 Delta_et -0.2436775E+00 Pxc 0.7326882E+01 Qxc -0.4859696E+01 3,-1 109 3 -1 -3.490274 -0.681661 0.873538 Rho 0.6543115E-01 |GRAD(Rho)| 0.6389183E-16 GRAD(Rho)x 0.1832979E-16 GRAD(Rho)y -0.3064184E-16 GRAD(Rho)z -0.5298360E-16 Laplacian 0.2671029E+00 (-1/4)Del**2(Rho)) -0.6677572E-01 Diamond 0.2012407E+00 Metallicity 0.2740998E+01 Ellipticity 0.8055746E-02 Gb(Abramov) 0.7502251E-01 Vb(Abramov) -0.8326929E-01 Hb(Abramov) -0.8246784E-02 Ex_ueg -0.1947292E-01 Ec_ueg -0.3284110E-02 Delta_ex -0.2372452E-01 Delta_ec 0.8268043E-02 Delta_et -0.9355905E-01 Pxc 0.5929437E+01 Qxc -0.2869424E+01 3,-1 110 3 -1 -0.740844 0.211050 0.245588 Rho 0.1679922E+00 |GRAD(Rho)| 0.2274123E-13 GRAD(Rho)x 0.1975503E-13 GRAD(Rho)y -0.6336945E-14 GRAD(Rho)z -0.9313730E-14 Laplacian 0.4173094E+00 (-1/4)Del**2(Rho)) -0.1043273E+00 Diamond 0.9880785E+00 Metallicity 0.8445728E+01 Ellipticity 0.3701565E-02 Gb(Abramov) 0.2164050E+00 Vb(Abramov) -0.3284826E+00 Hb(Abramov) -0.1120776E+00 Ex_ueg -0.6846008E-01 Ec_ueg -0.9605057E-02 Delta_ex -0.4625420E-01 Delta_ec 0.1058213E-01 Delta_et -0.1437376E+00 Pxc 0.7127504E+01 Qxc -0.4370971E+01 3,-1 111 3 +1 0.058904 -2.492942 1.472796 Rho 0.1987438E-01 |GRAD(Rho)| 0.1425502E-14 GRAD(Rho)x -0.1057644E-14 GRAD(Rho)y -0.4993088E-15 GRAD(Rho)z -0.8149446E-15 Laplacian 0.6631674E-01 (-1/4)Del**2(Rho)) -0.1657919E-01 Diamond 0.5553031E-02 Metallicity 0.1515233E+01 Ellipticity -0.2763562E+01 Gb(Abramov) 0.1523968E-01 Vb(Abramov) -0.1390017E-01 Hb(Abramov) 0.1339508E-02 Ex_ueg -0.3975971E-02 Ec_ueg -0.8342821E-03 Delta_ex -0.3767146E-02 Delta_ec 0.9216994E-03 Delta_et -0.7761165E-02 Pxc 0.4765739E+01 Qxc -0.4087174E+01 3,+1 112 3 +1 1.833426 2.086596 0.030471 Rho 0.2737994E-01 |GRAD(Rho)| 0.5599763E-14 GRAD(Rho)x -0.2372582E-14 GRAD(Rho)y 0.4660438E-14 GRAD(Rho)z -0.2002130E-14 Laplacian 0.9969451E-01 (-1/4)Del**2(Rho)) -0.2492363E-01 Diamond 0.1350462E-01 Metallicity 0.1719212E+01 Ellipticity -0.3427708E+01 Gb(Abramov) 0.2375725E-01 Vb(Abramov) -0.2259088E-01 Hb(Abramov) 0.1166374E-02 Ex_ueg -0.6094833E-02 Ec_ueg -0.1209271E-02 Delta_ex -0.6230805E-02 Delta_ec 0.1472943E-02 Delta_et -0.1332813E-01 Pxc 0.5040087E+01 Qxc -0.4230173E+01 3,+1 113 3 -1 0.188235 -2.824762 2.651408 Rho 0.1020107E+00 |GRAD(Rho)| 0.5865537E-11 GRAD(Rho)x 0.3195853E-11 GRAD(Rho)y 0.4344484E-11 GRAD(Rho)z 0.2305756E-11 Laplacian 0.3948191E+00 (-1/4)Del**2(Rho)) -0.9870478E-01 Diamond 0.5003749E+00 Metallicity 0.3887090E+01 Ellipticity 0.2037094E-01 Gb(Abramov) 0.1297489E+00 Vb(Abramov) -0.1607930E+00 Hb(Abramov) -0.3104413E-01 Ex_ueg -0.3520297E-01 Ec_ueg -0.5447013E-02 Delta_ex -0.3861182E-01 Delta_ec 0.1088370E-01 Delta_et -0.1356319E+00 Pxc 0.6462803E+01 Qxc -0.3547674E+01 3,-1 114 3 -1 1.503255 -3.259706 -0.398365 Rho 0.1020064E+00 |GRAD(Rho)| 0.2144456E-15 GRAD(Rho)x -0.2060120E-15 GRAD(Rho)y -0.5919744E-16 GRAD(Rho)z -0.6455238E-17 Laplacian 0.4149022E+00 (-1/4)Del**2(Rho)) -0.1037255E+00 Diamond 0.5468838E+00 Metallicity 0.3698680E+01 Ellipticity 0.1101203E-01 Gb(Abramov) 0.1330916E+00 Vb(Abramov) -0.1624577E+00 Hb(Abramov) -0.2936608E-01 Ex_ueg -0.3520101E-01 Ec_ueg -0.5446754E-02 Delta_ex -0.4092665E-01 Delta_ec 0.1206443E-01 Delta_et -0.1511430E+00 Pxc 0.6462750E+01 Qxc -0.3392340E+01 3,-1 115 3 -1 1.215862 1.459024 1.807235 Rho 0.4342022E-01 |GRAD(Rho)| 0.1805388E-16 GRAD(Rho)x 0.1094779E-16 GRAD(Rho)y -0.1089486E-16 GRAD(Rho)z -0.9348279E-17 Laplacian 0.1669317E+00 (-1/4)Del**2(Rho)) -0.4173292E-01 Diamond 0.6839085E-01 Metallicity 0.2214255E+01 Ellipticity 0.5073147E-01 Gb(Abramov) 0.4322317E-01 Vb(Abramov) -0.4471342E-01 Hb(Abramov) -0.1490249E-02 Ex_ueg -0.1127131E-01 Ec_ueg -0.2054533E-02 Delta_ex -0.1318740E-01 Delta_ec 0.4843305E-02 Delta_et -0.4918136E-01 Pxc 0.5486069E+01 Qxc -0.2722810E+01 3,-1 116 3 -1 1.331172 2.599253 2.535286 Rho 0.2062300E+00 |GRAD(Rho)| 0.9042311E-13 GRAD(Rho)x 0.4046824E-14 GRAD(Rho)y -0.8131744E-13 GRAD(Rho)z 0.3933746E-13 Laplacian 0.7662534E+00 (-1/4)Del**2(Rho)) -0.1915633E+00 Diamond 0.2270514E+01 Metallicity 0.6473821E+01 Ellipticity 0.3714807E-01 Gb(Abramov) 0.3344000E+00 Vb(Abramov) -0.4772367E+00 Hb(Abramov) -0.1428367E+00 Ex_ueg -0.8998863E-01 Ec_ueg -0.1213601E-01 Delta_ex -0.8909541E-01 Delta_ec 0.1782317E-01 Delta_et -0.2454101E+00 Pxc 0.7415007E+01 Qxc -0.4998853E+01 3,-1 117 3 -1 1.614108 2.008216 3.906634 Rho 0.2221220E+00 |GRAD(Rho)| 0.3650704E-13 GRAD(Rho)x -0.8020630E-14 GRAD(Rho)y -0.9692307E-14 GRAD(Rho)z -0.3427087E-13 Laplacian 0.8200885E+00 (-1/4)Del**2(Rho)) -0.2050221E+00 Diamond 0.2644496E+01 Metallicity 0.6845497E+01 Ellipticity 0.6311563E-02 Gb(Abramov) 0.3705945E+00 Vb(Abramov) -0.5361668E+00 Hb(Abramov) -0.1655723E+00 Ex_ueg -0.9935134E-01 Ec_ueg -0.1321202E-01 Delta_ex -0.9712090E-01 Delta_ec 0.1855101E-01 Delta_et -0.2561718E+00 Pxc 0.7519770E+01 Qxc -0.5235343E+01 3,-1 118 3 -1 2.044115 2.945165 -0.455967 Rho 0.1028531E+00 |GRAD(Rho)| 0.1141900E-14 GRAD(Rho)x -0.1054346E-14 GRAD(Rho)y 0.4380278E-15 GRAD(Rho)z 0.2054944E-16 Laplacian 0.4200236E+00 (-1/4)Del**2(Rho)) -0.1050059E+00 Diamond 0.5582756E+00 Metallicity 0.3704264E+01 Ellipticity 0.1428624E-01 Gb(Abramov) 0.1348322E+00 Vb(Abramov) -0.1646585E+00 Hb(Abramov) -0.2982628E-01 Ex_ueg -0.3559112E-01 Ec_ueg -0.5498205E-02 Delta_ex -0.4149609E-01 Delta_ec 0.1216477E-01 Delta_et -0.1526231E+00 Pxc 0.6473225E+01 Qxc -0.3411170E+01 3,-1 119 3 -1 2.323439 -2.449360 -1.357107 Rho 0.1992824E+00 |GRAD(Rho)| 0.4194204E-15 GRAD(Rho)x -0.1981210E-16 GRAD(Rho)y 0.2719992E-16 GRAD(Rho)z -0.4180684E-15 Laplacian 0.7589533E+00 (-1/4)Del**2(Rho)) -0.1897383E+00 Diamond 0.2161060E+01 Metallicity 0.6173240E+01 Ellipticity 0.6424774E-02 Gb(Abramov) 0.3217089E+00 Vb(Abramov) -0.4536795E+00 Hb(Abramov) -0.1319706E+00 Ex_ueg -0.8596937E-01 Ec_ueg -0.1167001E-01 Delta_ex -0.8749680E-01 Delta_ec 0.1785605E-01 Delta_et -0.2453226E+00 Pxc 0.7366692E+01 Qxc -0.4900120E+01 3,-1 120 3 -1 -2.832325 -1.669323 -0.115412 Rho 0.1058694E+00 |GRAD(Rho)| 0.5002868E-12 GRAD(Rho)x 0.2895578E-12 GRAD(Rho)y -0.3986666E-12 GRAD(Rho)z 0.8664951E-13 Laplacian 0.4546468E+00 (-1/4)Del**2(Rho)) -0.1136617E+00 Diamond 0.6327948E+00 Metallicity 0.3591064E+01 Ellipticity 0.3447980E-01 Gb(Abramov) 0.1438022E+00 Vb(Abramov) -0.1739427E+00 Hb(Abramov) -0.3014050E-01 Ex_ueg -0.3698954E-01 Ec_ueg -0.5681950E-02 Delta_ex -0.4533054E-01 Delta_ec 0.1328453E-01 Delta_et -0.1678972E+00 Pxc 0.6510008E+01 Qxc -0.3412280E+01 3,-1 121 3 +1 -2.749465 0.524956 0.061280 Rho 0.2583654E-01 |GRAD(Rho)| 0.5551323E-14 GRAD(Rho)x -0.2870152E-14 GRAD(Rho)y -0.4530131E-14 GRAD(Rho)z -0.1434339E-14 Laplacian 0.9503122E-01 (-1/4)Del**2(Rho)) -0.2375780E-01 Diamond 0.1137023E-01 Metallicity 0.1637334E+01 Ellipticity -0.2686513E+01 Gb(Abramov) 0.2232178E-01 Vb(Abramov) -0.2088576E-01 Hb(Abramov) 0.1436023E-02 Ex_ueg -0.5641104E-02 Ec_ueg -0.1130924E-02 Delta_ex -0.5792726E-02 Delta_ec 0.1309186E-02 Delta_et -0.1171279E-01 Pxc 0.4988048E+01 Qxc -0.4424678E+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 61 58 73 87 68 101 77 93 75 91 118 74 43 55 66 69 54 59 95 103 119 98 114 117 115 94 88 92 116 50 48 62 47 51 53 108 120 45 109 107 83 89 99 84 96 113 100 102 106 104 105 79 42 80 86 81 82 110 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 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 2.496932 1.912248 1.893042 1.920668 1.813618 1.824387 2.396061 1.808635 2.014339 1.818524 2.066865 2.613026 2.463611 1.815816 1.956014 2.134037 1.884617 2.090532 2.362357 2.035317 1.814606 2.410172 2.070129 1.772958 2.432185 2.073503 1.839392 2.063529 1.804854 1.816745 2.427823 1.933532 1.915318 1.889053 2.409957 1.825038 2.043189 2.090180 2.259540 1.827817 2.505940 1.771074 1.862889 1.961462 1.831768 2.079074 2.436907 1.912232 1.814107 1.899166 1.920028 1.748623 3.356674 3.303488 3.350108 1.654847 1.763145 1.743132 2.498802 1.912375 1.893232 1.920919 1.813627 1.824406 2.397686 1.808660 2.014467 1.818547 2.067285 2.613337 2.465359 1.815841 1.956363 2.134302 1.884813 2.090952 2.364290 2.035402 1.814619 2.410435 2.070532 1.772972 2.433599 2.073746 1.839701 2.064135 1.805010 1.816750 2.429556 1.933661 1.915575 1.889170 2.411968 1.825060 2.043270 2.090564 2.259778 1.827826 2.507092 1.771084 1.863339 1.961751 1.832094 2.079660 2.438614 1.912349 1.814113 1.899359 1.920265 1.748657 3.404541 3.427051 3.423031 1.654858 1.763193 1.743171 30 26 27 27 24 25 32 25 26 25 26 32 32 27 27 28 26 28 27 26 23 27 25 24 27 26 24 30 23 23 30 27 29 29 31 25 24 28 26 24 32 28 24 29 23 26 27 25 24 26 26 25 37 37 37 25 27 23 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 Ta O Ta Ta Ta W Ta O O Ta W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.1354 -1.0109 2.0095 2.1034 2.0175 2.3380 2.1296 -0.8983 -0.9990 2.0051 2.3422 2.1497 -1.0802 -0.9174 -1.0933 -1.0974 -1.0037 -1.0592 -0.8981 -0.9751 -0.9915 -1.0124 -0.9846 -1.0568 -1.0677 -1.0035 -0.9647 -0.9919 -0.9540 -0.9932 -1.0474 -1.0668 -1.0435 -1.0730 -1.0370 2.1416 -1.0164 -1.0505 -1.0724 -0.9171 -0.9950 2.1250 1.9311 2.1760 2.1410 2.1702 2.1388 2.1296 1.9479 1.9351 2.1703 2.1361 2.1241 1.9319 1.9500 1.9302 1.9313 1.9274 1.9191 1.9486 1.9306 1.9332 1.9233 1.9322 1.9190 1.9179 1.9328 1.9333 1.9298 1.9435 1.9364 1.9333 1.9272 1.9326 1.9274 1.9292 0.8980 1.9295 1.9322 1.9270 1.9501 1.9365 6.0966 5.0569 6.1062 6.0904 6.1041 6.1070 6.0959 4.9204 5.0397 6.1099 6.1150 6.0924 5.1161 4.9361 5.1307 5.1338 5.0534 5.1170 4.9193 5.0149 5.0345 5.0629 5.0278 5.1149 5.1274 5.0471 5.0024 5.0382 4.9828 5.0323 5.0845 5.1135 5.0813 5.1192 5.0843 1.4076 5.0644 5.0898 5.1192 4.9378 5.0340 2.6110 0.0229 2.6773 2.6313 2.6763 3.3869 2.6126 0.0300 0.0242 2.6820 3.3774 2.6014 0.0323 0.0313 0.0323 0.0323 0.0230 0.0231 0.0302 0.0296 0.0238 0.0262 0.0246 0.0229 0.0224 0.0236 0.0290 0.0240 0.0277 0.0245 0.0295 0.0261 0.0296 0.0264 0.0234 10.5527 0.0225 0.0285 0.0262 0.0292 0.0246 14.0320 0.0000 14.0309 14.0340 14.0319 14.0292 14.0323 0.0000 0.0000 14.0327 14.0294 14.0324 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 Ta O Ta Ta Ta W Ta O O Ta W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.263304 -1.118660 2.292257 2.332793 2.307544 2.467346 2.264941 -0.960323 -1.103853 2.312919 2.471902 2.268672 -1.103889 -1.077221 -1.105974 -1.110808 -1.113680 -1.091369 -0.959439 -1.003897 -1.098044 -1.048296 -1.083130 -1.096102 -1.099468 -1.104324 -1.003243 -1.094672 -1.016353 -1.093828 -1.045144 -1.096873 -1.049999 -1.091895 -1.104306 2.269225 -1.134551 -1.061974 -1.094113 -0.989274 -1.096202 1.792608 -1.073398 1.849487 1.830830 1.856864 1.926281 1.796717 -0.886318 -1.051766 1.858490 1.922243 1.792153 -0.734903 -0.937772 -0.730438 -0.732919 -1.070501 -0.817554 -0.888126 -0.751853 -1.053552 -0.769884 -1.037770 -0.825200 -0.818071 -1.055211 -0.765138 -1.050061 -0.871695 -1.039881 -0.887166 -0.930358 -0.899934 -0.918815 -0.962030 1.764345 -1.092107 -0.910664 -0.923500 -0.859616 -1.043817 1.916970 -1.064569 1.958942 1.928898 1.967772 2.021140 1.925858 -0.850374 -1.035160 1.973820 2.015480 1.910932 -0.820143 -0.882628 -0.787651 -0.820600 -1.074901 -0.938476 -0.848502 -0.850761 -1.021350 -0.884218 -1.038484 -0.943522 -0.946588 -1.047379 -0.858386 -1.052856 -0.895985 -1.020127 -0.914440 -0.984007 -0.917996 -0.979566 -1.003729 1.744306 -1.076472 -0.928187 -0.972350 -0.877825 -1.026886 4.95845295 0.77009841 -32.27557978 32.66331822 -68.50730145 -1.63778880 14.92320564 -54.66166515 1.98682655 123.16896660 -271.7511 332.6781 37.6084 -355.3990 -123.4391 -380.3026 Jun21-2024 02:06:16 Nodes: 1 Procs: 1 Jun21-2024 02:06:18 Nodes: 1 Procs: 1 0 Jun21-2024 02:06:21 Nodes: 1 Procs: 1 Jun21-2024 02:06:23 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun21-2024 02:06:27 Nodes: 1 Procs: 1 Jun21-2024 02:06:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun21-2024 02:06:32 Nodes: 1 Procs: 1 Jun21-2024 02:06:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun21-2024 02:06:39 Nodes: 1 Procs: 5 *** (NO TITLE) *** -10 -13.54436244 -13.76528334 -13.83255269 -13.80041588 -13.86191120 -13.90128164 -13.92342896 -13.93944346 -13.94962064 -13.95966101 -13.96481277 -13.96783325 -13.96891186 -13.96963071 -13.97235817 -13.97278080 -13.97308842 -13.97432745 -13.97434226 -13.97443282 -13.97449985 -13.97465243 -13.97503334 -13.97515601 -13.97525251 -13.97546272 -13.97546187 -13.97554100 -13.97560909 -13.97569866 -13.97577461 -13.97585599 -13.97585659 -13.97585780 -13.97586419 GEOMETRY CONVERGED