ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.05 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:34 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.04 0.82 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:34 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:34 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:37 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 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 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:34 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr21-2024 21:43:37 Nodes: 1 Procs: 1 Apr21-2024 21:43:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr21-2024 21:43:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1829.9151609999979 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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 Apr21-2024 21:43:38 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr21-2024 21:43:36 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr21-2024 21:43:35 1 1 Molybdenum TZP 3d t21.P ADF 2019 Apr21-2024 21:43:34 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr21-2024 21:43:33 1 1 Hydrogen TZP 1 1 -12.48085587 0.32498724 0.00100000 F 0.07107563 0.00066667 F 0.32498724 0.07107563 0.23020647 0.01000000 F 0.05577290 0.00666667 F Cartesian 1829.9151609999979 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3 -3 1.163597 1.374249 -2.410358 Rho 0.1240647E+06 3,-3 38 3 -3 2.067836 0.440173 3.592376 Rho 0.1240647E+06 3,-3 39 3 -3 1.288558 -2.126670 -1.123159 Rho 0.1240646E+06 3,-3 40 3 -3 -2.219341 0.946935 -2.165046 Rho 0.1240650E+06 3,-3 41 3 -3 -0.209676 0.660148 0.968663 Rho 0.2439648E+04 3,-3 42 3 -3 -2.494427 4.505980 1.063431 Rho 0.4513107E+00 3,-3 43 3 -3 0.368902 0.748493 5.356844 Rho 0.4524560E+00 3,-3 44 3 +1 -1.384527 1.778243 -1.178379 Rho 0.2613592E-01 |GRAD(Rho)| 0.6335264E-16 GRAD(Rho)x 0.2026159E-16 GRAD(Rho)y 0.5995467E-16 GRAD(Rho)z 0.2909087E-17 Laplacian 0.1025622E+00 (-1/4)Del**2(Rho)) -0.2564056E-01 Diamond 0.1292329E-01 Metallicity 0.1546520E+01 Ellipticity -0.2614207E+01 Gb(Abramov) 0.2370264E-01 Vb(Abramov) -0.2176473E-01 Hb(Abramov) 0.1937915E-02 Ex_ueg -0.5728428E-02 Ec_ueg -0.1146074E-02 Delta_ex -0.6318226E-02 Delta_ec 0.1496059E-02 Delta_et -0.1339860E-01 Pxc 0.4998304E+01 Qxc -0.4223245E+01 3,+1 45 3 -1 -1.291623 1.149592 -1.270380 Rho 0.3343430E-01 |GRAD(Rho)| 0.4734426E-13 GRAD(Rho)x 0.3247241E-13 GRAD(Rho)y 0.3244384E-13 GRAD(Rho)z 0.1159393E-13 Laplacian 0.1335613E+00 (-1/4)Del**2(Rho)) -0.3339031E-01 Diamond 0.3899027E-01 Metallicity 0.1790275E+01 Ellipticity 0.7711062E-01 Gb(Abramov) 0.3222318E-01 Vb(Abramov) -0.3105605E-01 Hb(Abramov) 0.1167130E-02 Ex_ueg -0.7955022E-02 Ec_ueg -0.1522075E-02 Delta_ex -0.9935726E-02 Delta_ec 0.3965980E-02 Delta_et -0.3753525E-01 Pxc 0.5226432E+01 Qxc -0.2505239E+01 3,-1 46 3 -1 -1.592472 2.360764 1.356643 Rho 0.8287920E-02 |GRAD(Rho)| 0.4621137E-17 GRAD(Rho)x 0.1506446E-17 GRAD(Rho)y 0.4240116E-17 GRAD(Rho)z -0.1052114E-17 Laplacian 0.3489374E-01 (-1/4)Del**2(Rho)) -0.8723435E-02 Diamond 0.2209753E-02 Metallicity 0.6703087E+00 Ellipticity 0.2269273E+00 Gb(Abramov) 0.6790189E-02 Vb(Abramov) -0.4856943E-02 Hb(Abramov) 0.1933246E-02 Ex_ueg -0.1238737E-02 Ec_ueg -0.2910385E-03 Delta_ex -0.2204935E-02 Delta_ec 0.1608098E-02 Delta_et -0.9969555E-02 Pxc 0.4256265E+01 Qxc -0.1371145E+01 3,-1 47 3 -1 -1.547432 3.146223 -1.141576 Rho 0.1270684E+00 |GRAD(Rho)| 0.4823853E-15 GRAD(Rho)x -0.3613781E-15 GRAD(Rho)y -0.2965564E-15 GRAD(Rho)z -0.1189776E-15 Laplacian 0.4901135E+00 (-1/4)Del**2(Rho)) -0.1225284E+00 Diamond 0.8280457E+00 Metallicity 0.4515569E+01 Ellipticity 0.1693462E-01 Gb(Abramov) 0.1738998E+00 Vb(Abramov) -0.2252712E+00 Hb(Abramov) -0.5137143E-01 Ex_ueg -0.4718115E-01 Ec_ueg -0.6992157E-02 Delta_ex -0.5073100E-01 Delta_ec 0.1326399E-01 Delta_et -0.1727228E+00 Pxc 0.6747725E+01 Qxc -0.3824718E+01 3,-1 48 3 +1 -1.236278 2.313037 0.883276 Rho 0.6974101E-02 |GRAD(Rho)| 0.7211946E-16 GRAD(Rho)x 0.6566294E-16 GRAD(Rho)y 0.2078366E-16 GRAD(Rho)z 0.2139238E-16 Laplacian 0.2937059E-01 (-1/4)Del**2(Rho)) -0.7342648E-02 Diamond 0.7545827E-03 Metallicity 0.5972840E+00 Ellipticity -0.1557007E+01 Gb(Abramov) 0.5626039E-02 Vb(Abramov) -0.3909431E-02 Hb(Abramov) 0.1716608E-02 Ex_ueg -0.9840927E-03 Ec_ueg -0.2328312E-03 Delta_ex -0.1370576E-02 Delta_ec 0.5873412E-03 Delta_et -0.3653168E-02 Pxc 0.4226636E+01 Qxc -0.2333527E+01 3,+1 49 3 -1 -1.102351 -1.405689 0.466538 Rho 0.5934508E-01 |GRAD(Rho)| 0.4750953E-14 GRAD(Rho)x -0.4075975E-14 GRAD(Rho)y -0.2379513E-14 GRAD(Rho)z -0.5439696E-15 Laplacian 0.2213442E+00 (-1/4)Del**2(Rho)) -0.5533606E-01 Diamond 0.1393842E+00 Metallicity 0.2810948E+01 Ellipticity 0.2274087E-01 Gb(Abramov) 0.6281517E-01 Vb(Abramov) -0.7029428E-01 Hb(Abramov) -0.7479109E-02 Ex_ueg -0.1709614E-01 Ec_ueg -0.2937598E-02 Delta_ex -0.1895046E-01 Delta_ec 0.6448566E-02 Delta_et -0.7100370E-01 Pxc 0.5819768E+01 Qxc -0.2938709E+01 3,-1 50 3 +1 0.189999 0.816594 2.835245 Rho 0.6837103E-02 |GRAD(Rho)| 0.1069110E-16 GRAD(Rho)x 0.5205441E-17 GRAD(Rho)y 0.1940552E-17 GRAD(Rho)z 0.9134403E-17 Laplacian 0.2962955E-01 (-1/4)Del**2(Rho)) -0.7407388E-02 Diamond 0.7459987E-03 Metallicity 0.5728069E+00 Ellipticity -0.1513238E+01 Gb(Abramov) 0.5645426E-02 Vb(Abramov) -0.3883464E-02 Hb(Abramov) 0.1761962E-02 Ex_ueg -0.9584023E-03 Ec_ueg -0.2268078E-03 Delta_ex -0.1379373E-02 Delta_ec 0.5979026E-03 Delta_et -0.3694984E-02 Pxc 0.4225615E+01 Qxc -0.2307019E+01 3,+1 51 3 -1 -0.643696 0.802403 1.370687 Rho 0.2360989E+00 |GRAD(Rho)| 0.3161092E-15 GRAD(Rho)x 0.3027522E-15 GRAD(Rho)y 0.1873284E-16 GRAD(Rho)z 0.8896758E-16 Laplacian 0.1138039E+01 (-1/4)Del**2(Rho)) -0.2845098E+00 Diamond 0.4034287E+01 Metallicity 0.5461089E+01 Ellipticity 0.3457103E-02 Gb(Abramov) 0.4486288E+00 Vb(Abramov) -0.6127478E+00 Hb(Abramov) -0.1641190E+00 Ex_ueg -0.1077731E+00 Ec_ueg -0.1416986E-01 Delta_ex -0.1373902E+00 Delta_ec 0.2611679E-01 Delta_et -0.3652441E+00 Pxc 0.7605799E+01 Qxc -0.5260607E+01 3,-1 52 3 +1 0.819414 -0.439483 1.927441 Rho 0.9536885E-02 |GRAD(Rho)| 0.1572109E-16 GRAD(Rho)x -0.8354061E-18 GRAD(Rho)y -0.1526528E-16 GRAD(Rho)z 0.3664159E-17 Laplacian 0.4072940E-01 (-1/4)Del**2(Rho)) -0.1018235E-01 Diamond 0.1323071E-02 Metallicity 0.7256314E+00 Ellipticity -0.1440204E+01 Gb(Abramov) 0.8019672E-02 Vb(Abramov) -0.5856994E-02 Hb(Abramov) 0.2162678E-02 Ex_ueg -0.1493690E-02 Ec_ueg -0.3470915E-03 Delta_ex -0.1936959E-02 Delta_ec 0.6207956E-03 Delta_et -0.4319630E-02 Pxc 0.4303448E+01 Qxc -0.3120123E+01 3,+1 53 3 -1 -0.392378 0.888225 3.156097 Rho 0.8725345E-02 |GRAD(Rho)| 0.2472077E-15 GRAD(Rho)x 0.2404083E-15 GRAD(Rho)y -0.4540859E-16 GRAD(Rho)z 0.3540598E-16 Laplacian 0.3727482E-01 (-1/4)Del**2(Rho)) -0.9318706E-02 Diamond 0.2565047E-02 Metallicity 0.6836523E+00 Ellipticity 0.1610870E+00 Gb(Abramov) 0.7274263E-02 Vb(Abramov) -0.5229820E-02 Hb(Abramov) 0.2044443E-02 Ex_ueg -0.1326667E-02 Ec_ueg -0.3105919E-03 Delta_ex -0.2393133E-02 Delta_ec 0.1745775E-02 Delta_et -0.1098902E-01 Pxc 0.4271415E+01 Qxc -0.1370814E+01 3,-1 54 3 +1 -0.428120 1.158545 -1.815672 Rho 0.1962215E-01 |GRAD(Rho)| 0.1107465E-14 GRAD(Rho)x 0.7540807E-15 GRAD(Rho)y 0.1446596E-15 GRAD(Rho)z -0.7980691E-15 Laplacian 0.7103115E-01 (-1/4)Del**2(Rho)) -0.1775779E-01 Diamond 0.6278629E-02 Metallicity 0.1384869E+01 Ellipticity -0.2764752E+01 Gb(Abramov) 0.1593723E-01 Vb(Abramov) -0.1411667E-01 Hb(Abramov) 0.1820560E-02 Ex_ueg -0.3908834E-02 Ec_ueg -0.8219594E-03 Delta_ex -0.4086227E-02 Delta_ec 0.1103642E-02 Delta_et -0.9210946E-02 Pxc 0.4755508E+01 Qxc -0.3702493E+01 3,+1 55 3 -1 -0.281042 0.937949 0.391640 Rho 0.1842416E+00 |GRAD(Rho)| 0.1233415E-15 GRAD(Rho)x -0.6814813E-17 GRAD(Rho)y -0.1089936E-15 GRAD(Rho)z -0.5733318E-16 Laplacian 0.5568434E+00 (-1/4)Del**2(Rho)) -0.1392109E+00 Diamond 0.1611203E+01 Metallicity 0.7382319E+01 Ellipticity 0.1192996E-01 Gb(Abramov) 0.2640904E+00 Vb(Abramov) -0.3889699E+00 Hb(Abramov) -0.1248795E+00 Ex_ueg -0.7742869E-01 Ec_ueg -0.1067044E-01 Delta_ex -0.6420504E-01 Delta_ec 0.1565607E-01 Delta_et -0.2205777E+00 Pxc 0.7256375E+01 Qxc -0.4100969E+01 3,-1 56 3 -1 0.158956 1.128085 -2.795586 Rho 0.8684274E-01 |GRAD(Rho)| 0.1687786E-15 GRAD(Rho)x 0.1382358E-15 GRAD(Rho)y 0.4571098E-16 GRAD(Rho)z 0.8536737E-16 Laplacian 0.3434590E+00 (-1/4)Del**2(Rho)) -0.8586476E-01 Diamond 0.3596268E+00 Metallicity 0.3416862E+01 Ellipticity 0.1260584E-01 Gb(Abramov) 0.1061412E+00 Vb(Abramov) -0.1264176E+00 Hb(Abramov) -0.2027642E-01 Ex_ueg -0.2840293E-01 Ec_ueg -0.4535183E-02 Delta_ex -0.3238685E-01 Delta_ec 0.9851006E-02 Delta_et -0.1188277E+00 Pxc 0.6262796E+01 Qxc -0.3287670E+01 3,-1 57 3 +1 -0.403455 -1.984223 1.259790 Rho 0.2878709E-01 |GRAD(Rho)| 0.5187467E-16 GRAD(Rho)x 0.4112782E-16 GRAD(Rho)y 0.3146175E-16 GRAD(Rho)z 0.3105154E-17 Laplacian 0.1134841E+00 (-1/4)Del**2(Rho)) -0.2837102E-01 Diamond 0.1773906E-01 Metallicity 0.1641879E+01 Ellipticity -0.4340931E+01 Gb(Abramov) 0.2667765E-01 Vb(Abramov) -0.2498427E-01 Hb(Abramov) 0.1693377E-02 Ex_ueg -0.6516015E-02 Ec_ueg -0.1281215E-02 Delta_ex -0.7304565E-02 Delta_ec 0.1879757E-02 Delta_et -0.1717408E-01 Pxc 0.5085809E+01 Qxc -0.3885910E+01 3,+1 58 3 -1 0.249285 -1.799360 1.394362 Rho 0.3660571E-01 |GRAD(Rho)| 0.3255300E-16 GRAD(Rho)x -0.2142485E-16 GRAD(Rho)y 0.2311151E-16 GRAD(Rho)z 0.8156716E-17 Laplacian 0.1376436E+00 (-1/4)Del**2(Rho)) -0.3441090E-01 Diamond 0.4337173E-01 Metallicity 0.2020405E+01 Ellipticity 0.1050032E+00 Gb(Abramov) 0.3452793E-01 Vb(Abramov) -0.3464495E-01 Hb(Abramov) -0.1170262E-03 Ex_ueg -0.8976701E-02 Ec_ueg -0.1689107E-02 Delta_ex -0.1033387E-01 Delta_ec 0.3842502E-02 Delta_et -0.3726528E-01 Pxc 0.5314466E+01 Qxc -0.2689359E+01 3,-1 59 3 -1 0.371964 1.355772 -1.395559 Rho 0.3634561E-01 |GRAD(Rho)| 0.1148972E-15 GRAD(Rho)x 0.7489095E-16 GRAD(Rho)y -0.1456749E-16 GRAD(Rho)z -0.8590989E-16 Laplacian 0.1437106E+00 (-1/4)Del**2(Rho)) -0.3592765E-01 Diamond 0.4701716E-01 Metallicity 0.1912249E+01 Ellipticity 0.1119287E+00 Gb(Abramov) 0.3540220E-01 Vb(Abramov) -0.3487675E-01 Hb(Abramov) 0.5254502E-03 Ex_ueg -0.8891760E-02 Ec_ueg -0.1675332E-02 Delta_ex -0.1091335E-01 Delta_ec 0.4267666E-02 Delta_et -0.4132415E-01 Pxc 0.5307461E+01 Qxc -0.2557217E+01 3,-1 60 3 +1 0.209792 1.961576 -1.386155 Rho 0.2875746E-01 |GRAD(Rho)| 0.4311680E-13 GRAD(Rho)x 0.2257928E-13 GRAD(Rho)y -0.3213163E-13 GRAD(Rho)z -0.1779868E-13 Laplacian 0.1155567E+00 (-1/4)Del**2(Rho)) -0.2888918E-01 Diamond 0.1685198E-01 Metallicity 0.1609665E+01 Ellipticity -0.2825095E+01 Gb(Abramov) 0.2700977E-01 Vb(Abramov) -0.2513036E-01 Hb(Abramov) 0.1879412E-02 Ex_ueg -0.6507073E-02 Ec_ueg -0.1279695E-02 Delta_ex -0.7329084E-02 Delta_ec 0.1723373E-02 Delta_et -0.1576592E-01 Pxc 0.5084862E+01 Qxc -0.4252755E+01 3,+1 61 3 +1 0.448143 2.244053 0.644663 Rho 0.1082216E-01 |GRAD(Rho)| 0.3310838E-15 GRAD(Rho)x -0.2154012E-15 GRAD(Rho)y -0.1426727E-15 GRAD(Rho)z -0.2070346E-15 Laplacian 0.4709945E-01 (-1/4)Del**2(Rho)) -0.1177486E-01 Diamond 0.1764707E-02 Metallicity 0.7746770E+00 Ellipticity -0.1436004E+01 Gb(Abramov) 0.9370194E-02 Vb(Abramov) -0.6965526E-02 Hb(Abramov) 0.2404668E-02 Ex_ueg -0.1767952E-02 Ec_ueg -0.4054725E-03 Delta_ex -0.2295130E-02 Delta_ec 0.6862879E-03 Delta_et -0.4956429E-02 Pxc 0.4360225E+01 Qxc -0.3344267E+01 3,+1 62 3 -1 0.770315 2.271063 -2.216316 Rho 0.1554570E+00 |GRAD(Rho)| 0.1051661E-15 GRAD(Rho)x -0.3321724E-16 GRAD(Rho)y 0.9974660E-16 GRAD(Rho)z 0.2673236E-17 Laplacian 0.5959536E+00 (-1/4)Del**2(Rho)) -0.1489884E+00 Diamond 0.1258609E+01 Metallicity 0.5196983E+01 Ellipticity 0.4869768E-01 Gb(Abramov) 0.2283740E+00 Vb(Abramov) -0.3077596E+00 Hb(Abramov) -0.7938557E-01 Ex_ueg -0.6173511E-01 Ec_ueg -0.8793753E-02 Delta_ex -0.6454631E-01 Delta_ec 0.1495159E-01 Delta_et -0.1999203E+00 Pxc 0.7020337E+01 Qxc -0.4317020E+01 3,-1 63 3 +1 0.382697 -0.123354 -0.772348 Rho 0.7141094E-02 |GRAD(Rho)| 0.9237851E-14 GRAD(Rho)x -0.2300143E-14 GRAD(Rho)y -0.4754163E-14 GRAD(Rho)z 0.7579259E-14 Laplacian 0.2898398E-01 (-1/4)Del**2(Rho)) -0.7245994E-02 Diamond 0.6348502E-03 Metallicity 0.6295977E+00 Ellipticity -0.1388849E+01 Gb(Abramov) 0.5591006E-02 Vb(Abramov) -0.3936019E-02 Hb(Abramov) 0.1654988E-02 Ex_ueg -0.1015636E-02 Ec_ueg -0.2401853E-03 Delta_ex -0.1282562E-02 Delta_ec 0.4414517E-03 Delta_et -0.2846971E-02 Pxc 0.4228551E+01 Qxc -0.2905329E+01 3,+1 64 3 -1 1.371404 3.564007 1.187319 Rho 0.1567238E+00 |GRAD(Rho)| 0.9259908E-14 GRAD(Rho)x 0.7200620E-14 GRAD(Rho)y -0.1527844E-14 GRAD(Rho)z 0.5618065E-14 Laplacian 0.6732757E+00 (-1/4)Del**2(Rho)) -0.1683189E+00 Diamond 0.1434810E+01 Metallicity 0.4662783E+01 Ellipticity 0.1511590E-01 Gb(Abramov) 0.2430184E+00 Vb(Abramov) -0.3177179E+00 Hb(Abramov) -0.7469946E-01 Ex_ueg -0.6240677E-01 Ec_ueg -0.8875315E-02 Delta_ex -0.7305771E-01 Delta_ec 0.1683985E-01 Delta_et -0.2253667E+00 Pxc 0.7031499E+01 Qxc -0.4338384E+01 3,-1 65 3 +1 2.036565 -0.982046 1.452983 Rho 0.4071587E-02 |GRAD(Rho)| 0.4758629E-17 GRAD(Rho)x 0.2427563E-17 GRAD(Rho)y -0.6148665E-18 GRAD(Rho)z -0.4046409E-17 Laplacian 0.1649457E-01 (-1/4)Del**2(Rho)) -0.4123643E-02 Diamond 0.2517548E-03 Metallicity 0.4337222E+00 Ellipticity -0.1589532E+01 Gb(Abramov) 0.3047181E-02 Vb(Abramov) -0.1970719E-02 Hb(Abramov) 0.1076462E-02 Ex_ueg -0.4801792E-03 Ec_ueg -0.1071808E-03 Delta_ex -0.7397022E-03 Delta_ec 0.4318843E-03 Delta_et -0.2240897E-02 Pxc 0.4480085E+01 Qxc -0.1712732E+01 3,+1 66 3 -1 0.562192 -1.494220 -0.214929 Rho 0.3072336E-01 |GRAD(Rho)| 0.6077341E-14 GRAD(Rho)x 0.3148391E-14 GRAD(Rho)y 0.4545751E-14 GRAD(Rho)z 0.2521479E-14 Laplacian 0.1211532E+00 (-1/4)Del**2(Rho)) -0.3028831E-01 Diamond 0.3121005E-01 Metallicity 0.1714192E+01 Ellipticity 0.1870171E+00 Gb(Abramov) 0.2884554E-01 Vb(Abramov) -0.2740276E-01 Hb(Abramov) 0.1442776E-02 Ex_ueg -0.7106843E-02 Ec_ueg -0.1380979E-02 Delta_ex -0.8802723E-02 Delta_ec 0.3552523E-02 Delta_et -0.3284804E-01 Pxc 0.5146235E+01 Qxc -0.2477879E+01 3,-1 67 3 -1 2.049867 -1.531226 -0.607708 Rho 0.8960068E-01 |GRAD(Rho)| 0.3406329E-15 GRAD(Rho)x -0.2844845E-15 GRAD(Rho)y -0.1833488E-15 GRAD(Rho)z -0.3850442E-16 Laplacian 0.3771530E+00 (-1/4)Del**2(Rho)) -0.9428824E-01 Diamond 0.4128758E+00 Metallicity 0.3278042E+01 Ellipticity 0.4025596E-01 Gb(Abramov) 0.1143723E+00 Vb(Abramov) -0.1344563E+00 Hb(Abramov) -0.2008405E-01 Ex_ueg -0.2961194E-01 Ec_ueg -0.4699529E-02 Delta_ex -0.3587417E-01 Delta_ec 0.1084308E-01 Delta_et -0.1317665E+00 Pxc 0.6301043E+01 Qxc -0.3308486E+01 3,-1 68 3 -1 2.973841 1.037633 -0.455769 Rho 0.1266196E+00 |GRAD(Rho)| 0.3243207E-15 GRAD(Rho)x -0.5388485E-16 GRAD(Rho)y -0.7909255E-16 GRAD(Rho)z -0.3098785E-15 Laplacian 0.5237491E+00 (-1/4)Del**2(Rho)) -0.1309373E+00 Diamond 0.8810089E+00 Metallicity 0.4200728E+01 Ellipticity 0.3005942E-01 Gb(Abramov) 0.1789635E+00 Vb(Abramov) -0.2269897E+00 Hb(Abramov) -0.4802621E-01 Ex_ueg -0.4695906E-01 Ec_ueg -0.6964090E-02 Delta_ex -0.5416539E-01 Delta_ec 0.1418362E-01 Delta_et -0.1845823E+00 Pxc 0.6743030E+01 Qxc -0.3818870E+01 3,-1 69 3 -1 2.306584 0.842789 0.897122 Rho 0.4194556E-01 |GRAD(Rho)| 0.2148752E-16 GRAD(Rho)x -0.9738761E-17 GRAD(Rho)y -0.1904845E-16 GRAD(Rho)z -0.2006621E-17 Laplacian 0.1584953E+00 (-1/4)Del**2(Rho)) -0.3962383E-01 Diamond 0.6122100E-01 Metallicity 0.2201608E+01 Ellipticity 0.5286177E-01 Gb(Abramov) 0.4095525E-01 Vb(Abramov) -0.4228666E-01 Hb(Abramov) -0.1331416E-02 Ex_ueg -0.1076382E-01 Ec_ueg -0.1974747E-02 Delta_ex -0.1237321E-01 Delta_ec 0.4528419E-02 Delta_et -0.4555329E-01 Pxc 0.5450733E+01 Qxc -0.2732346E+01 3,-1 70 3 +3 1.225484 0.178495 -0.386041 Rho 0.4204785E-02 |GRAD(Rho)| 0.6161231E-17 GRAD(Rho)x -0.1350421E-17 GRAD(Rho)y -0.2395017E-17 GRAD(Rho)z 0.5513712E-17 Laplacian 0.1708788E-01 (-1/4)Del**2(Rho)) -0.4271971E-02 Diamond 0.1046221E-03 Metallicity 0.4417379E+00 Ellipticity -0.2157742E+00 Gb(Abramov) 0.3162496E-02 Vb(Abramov) -0.2053021E-02 Hb(Abramov) 0.1109475E-02 Ex_ueg -0.5012374E-03 Ec_ueg -0.1128536E-03 Delta_ex -0.5750507E-03 Delta_ec 0.9711911E-04 Delta_et -0.6816912E-03 Pxc 0.4441482E+01 Qxc -0.5921087E+01 3,+3 71 3 -1 3.451506 1.670048 0.647061 Rho 0.9396374E-01 |GRAD(Rho)| 0.1021087E-15 GRAD(Rho)x 0.3552626E-16 GRAD(Rho)y 0.9567407E-16 GRAD(Rho)z 0.3245830E-17 Laplacian 0.3802172E+00 (-1/4)Del**2(Rho)) -0.9505430E-01 Diamond 0.4401473E+00 Metallicity 0.3519777E+01 Ellipticity 0.2425983E-01 Gb(Abramov) 0.1191312E+00 Vb(Abramov) -0.1432081E+00 Hb(Abramov) -0.2407690E-01 Ex_ueg -0.3154996E-01 Ec_ueg -0.4960871E-02 Delta_ex -0.3654994E-01 Delta_ec 0.1079726E-01 Delta_et -0.1324995E+00 Pxc 0.6359762E+01 Qxc -0.3385112E+01 3,-1 72 3 -1 -2.212072 1.898580 -1.879038 Rho 0.1575499E+00 |GRAD(Rho)| 0.2635341E-15 GRAD(Rho)x 0.6033543E-16 GRAD(Rho)y -0.2450026E-15 GRAD(Rho)z -0.7605001E-16 Laplacian 0.6092935E+00 (-1/4)Del**2(Rho)) -0.1523234E+00 Diamond 0.1310313E+01 Metallicity 0.5197766E+01 Ellipticity 0.4537092E-01 Gb(Abramov) 0.2335058E+00 Vb(Abramov) -0.3146882E+00 Hb(Abramov) -0.8118242E-01 Ex_ueg -0.6284573E-01 Ec_ueg -0.8928553E-02 Delta_ex -0.6623489E-01 Delta_ec 0.1527982E-01 Delta_et -0.2047791E+00 Pxc 0.7038737E+01 Qxc -0.4334796E+01 3,-1 73 3 +1 -1.195355 -0.040054 -0.261600 Rho 0.1076042E-01 |GRAD(Rho)| 0.1978351E-16 GRAD(Rho)x 0.7437540E-17 GRAD(Rho)y -0.1352625E-16 GRAD(Rho)z 0.1237381E-16 Laplacian 0.4685196E-01 (-1/4)Del**2(Rho)) -0.1171299E-01 Diamond 0.1771874E-02 Metallicity 0.7713789E+00 Ellipticity -0.1449870E+01 Gb(Abramov) 0.9314519E-02 Vb(Abramov) -0.6916048E-02 Hb(Abramov) 0.2398471E-02 Ex_ueg -0.1754517E-02 Ec_ueg -0.4026526E-03 Delta_ex -0.2289782E-02 Delta_ec 0.7006482E-03 Delta_et -0.5039781E-02 Pxc 0.4357397E+01 Qxc -0.3268090E+01 3,+1 74 3 -1 -1.425928 0.926753 -2.705887 Rho 0.1896032E+00 |GRAD(Rho)| 0.2146808E-15 GRAD(Rho)x 0.2265983E-16 GRAD(Rho)y -0.3604549E-16 GRAD(Rho)z -0.2104165E-15 Laplacian 0.7057024E+00 (-1/4)Del**2(Rho)) -0.1764256E+00 Diamond 0.1902501E+01 Metallicity 0.6110372E+01 Ellipticity 0.5455963E-01 Gb(Abramov) 0.2972881E+00 Vb(Abramov) -0.4181505E+00 Hb(Abramov) -0.1208625E+00 Ex_ueg -0.8044750E-01 Ec_ueg -0.1102529E-01 Delta_ex -0.8040552E-01 Delta_ec 0.1695529E-01 Delta_et -0.2323286E+00 Pxc 0.7296634E+01 Qxc -0.4742210E+01 3,-1 75 3 -1 -1.209448 -2.358968 -0.469738 Rho 0.4857797E-01 |GRAD(Rho)| 0.1965434E-14 GRAD(Rho)x -0.1506684E-14 GRAD(Rho)y 0.5726883E-15 GRAD(Rho)z 0.1124661E-14 Laplacian 0.1851317E+00 (-1/4)Del**2(Rho)) -0.4628292E-01 Diamond 0.9177462E-01 Metallicity 0.2407306E+01 Ellipticity 0.4774204E-01 Gb(Abramov) 0.4942481E-01 Vb(Abramov) -0.5256670E-01 Hb(Abramov) -0.3141889E-02 Ex_ueg -0.1309094E-01 Ec_ueg -0.2336422E-02 Delta_ex -0.1519726E-01 Delta_ec 0.5640223E-02 Delta_et -0.5905960E-01 Pxc 0.5602988E+01 Qxc -0.2694444E+01 3,-1 76 3 +1 2.117806 -0.040365 -1.142878 Rho 0.1162795E-01 |GRAD(Rho)| 0.1758835E-16 GRAD(Rho)x -0.2058262E-17 GRAD(Rho)y 0.1536438E-16 GRAD(Rho)z -0.8309597E-17 Laplacian 0.5727808E-01 (-1/4)Del**2(Rho)) -0.1431952E-01 Diamond 0.2222408E-02 Metallicity 0.7180093E+00 Ellipticity -0.1273279E+01 Gb(Abramov) 0.1125994E-01 Vb(Abramov) -0.8200356E-02 Hb(Abramov) 0.3059582E-02 Ex_ueg -0.1945611E-02 Ec_ueg -0.4424213E-03 Delta_ex -0.2799518E-02 Delta_ec 0.7565249E-03 Delta_et -0.5618882E-02 Pxc 0.4397643E+01 Qxc -0.3700497E+01 3,+1 77 3 +1 -0.575471 -1.835690 -0.181039 Rho 0.2397138E-01 |GRAD(Rho)| 0.2663793E-15 GRAD(Rho)x -0.2565165E-15 GRAD(Rho)y -0.5144739E-16 GRAD(Rho)z 0.5010381E-16 Laplacian 0.9052967E-01 (-1/4)Del**2(Rho)) -0.2263242E-01 Diamond 0.1020235E-01 Metallicity 0.1516971E+01 Ellipticity -0.2608747E+01 Gb(Abramov) 0.2081040E-01 Vb(Abramov) -0.1898838E-01 Hb(Abramov) 0.1822019E-02 Ex_ueg -0.5104765E-02 Ec_ueg -0.1037065E-02 Delta_ex -0.5455989E-02 Delta_ec 0.1336753E-02 Delta_et -0.1173078E-01 Pxc 0.4922318E+01 Qxc -0.4081523E+01 3,+1 78 3 -1 -0.170036 0.027492 0.839420 Rho 0.1815875E+00 |GRAD(Rho)| 0.4568863E-15 GRAD(Rho)x 0.1326639E-16 GRAD(Rho)y 0.4529252E-15 GRAD(Rho)z 0.5854759E-16 Laplacian 0.5269556E+00 (-1/4)Del**2(Rho)) -0.1317389E+00 Diamond 0.1500167E+01 Metallicity 0.7614635E+01 Ellipticity 0.1609648E-01 Gb(Abramov) 0.2550165E+00 Vb(Abramov) -0.3782942E+00 Hb(Abramov) -0.1232776E+00 Ex_ueg -0.7594509E-01 Ec_ueg -0.1049539E-01 Delta_ex -0.6055744E-01 Delta_ec 0.1489327E-01 Delta_et -0.2094538E+00 Pxc 0.7236045E+01 Qxc -0.4066093E+01 3,-1 79 3 -1 1.213144 -1.292249 -1.664062 Rho 0.1503290E+00 |GRAD(Rho)| 0.1419450E-13 GRAD(Rho)x -0.9385323E-14 GRAD(Rho)y -0.1005115E-13 GRAD(Rho)z 0.3517653E-14 Laplacian 0.6250999E+00 (-1/4)Del**2(Rho)) -0.1562750E+00 Diamond 0.1261564E+01 Metallicity 0.4685277E+01 Ellipticity 0.2192184E-01 Gb(Abramov) 0.2262152E+00 Vb(Abramov) -0.2961555E+00 Hb(Abramov) -0.6994026E-01 Ex_ueg -0.5903491E-01 Ec_ueg -0.8464581E-02 Delta_ex -0.6708120E-01 Delta_ec 0.1570017E-01 Delta_et -0.2087135E+00 Pxc 0.6974345E+01 Qxc -0.4272641E+01 3,-1 80 3 +1 1.415233 -0.338801 0.489434 Rho 0.7801931E-02 |GRAD(Rho)| 0.2085598E-16 GRAD(Rho)x 0.2076061E-16 GRAD(Rho)y 0.5172232E-18 GRAD(Rho)z -0.1923991E-17 Laplacian 0.3243523E-01 (-1/4)Del**2(Rho)) -0.8108807E-02 Diamond 0.7973337E-03 Metallicity 0.6520283E+00 Ellipticity -0.1391441E+01 Gb(Abramov) 0.6287066E-02 Vb(Abramov) -0.4465326E-02 Hb(Abramov) 0.1821740E-02 Ex_ueg -0.1142846E-02 Ec_ueg -0.2694150E-03 Delta_ex -0.1464901E-02 Delta_ec 0.4904458E-03 Delta_et -0.3240590E-02 Pxc 0.4241955E+01 Qxc -0.2986877E+01 3,+1 81 3 +1 1.268746 1.230345 -0.246860 Rho 0.7883800E-02 |GRAD(Rho)| 0.9453302E-17 GRAD(Rho)x -0.8827118E-17 GRAD(Rho)y 0.2074606E-17 GRAD(Rho)z 0.2672623E-17 Laplacian 0.3244299E-01 (-1/4)Del**2(Rho)) -0.8110749E-02 Diamond 0.7792688E-03 Metallicity 0.6633126E+00 Ellipticity -0.1368580E+01 Gb(Abramov) 0.6303826E-02 Vb(Abramov) -0.4496903E-02 Hb(Abramov) 0.1806923E-02 Ex_ueg -0.1158864E-02 Ec_ueg -0.2730502E-03 Delta_ex -0.1454041E-02 Delta_ec 0.4637720E-03 Delta_et -0.3093544E-02 Pxc 0.4244144E+01 Qxc -0.3135249E+01 3,+1 82 3 -1 1.146452 0.351220 -2.271751 Rho 0.1252392E+00 |GRAD(Rho)| 0.1767386E-12 GRAD(Rho)x 0.7655768E-13 GRAD(Rho)y 0.1568292E-12 GRAD(Rho)z 0.2792933E-13 Laplacian 0.5232743E+00 (-1/4)Del**2(Rho)) -0.1308186E+00 Diamond 0.8522587E+00 Metallicity 0.4128424E+01 Ellipticity 0.1535038E-01 Gb(Abramov) 0.1772248E+00 Vb(Abramov) -0.2236310E+00 Hb(Abramov) -0.4640623E-01 Ex_ueg -0.4627774E-01 Ec_ueg -0.6877862E-02 Delta_ex -0.5376667E-01 Delta_ec 0.1383549E-01 Delta_et -0.1790742E+00 Pxc 0.6728507E+01 Qxc -0.3886142E+01 3,-1 83 3 +3 1.790283 -0.855778 1.358825 Rho 0.4006976E-02 |GRAD(Rho)| 0.2066125E-15 GRAD(Rho)x -0.1840108E-15 GRAD(Rho)y 0.7614521E-16 GRAD(Rho)z -0.5505146E-16 Laplacian 0.1629706E-01 (-1/4)Del**2(Rho)) -0.4074266E-02 Diamond 0.1596729E-03 Metallicity 0.4274301E+00 Ellipticity -0.4692086E+00 Gb(Abramov) 0.3006421E-02 Vb(Abramov) -0.1938576E-02 Hb(Abramov) 0.1067845E-02 Ex_ueg -0.4700464E-03 Ec_ueg -0.1044325E-03 Delta_ex -0.6240161E-03 Delta_ec 0.2401271E-03 Delta_et -0.1332455E-02 Pxc 0.4500961E+01 Qxc -0.2598691E+01 3,+3 84 3 -1 1.669813 2.199452 1.601271 Rho 0.3930989E-01 |GRAD(Rho)| 0.1303686E-15 GRAD(Rho)x 0.5129568E-16 GRAD(Rho)y 0.1180770E-15 GRAD(Rho)z 0.2055606E-16 Laplacian 0.1481121E+00 (-1/4)Del**2(Rho)) -0.3702804E-01 Diamond 0.5193891E-01 Metallicity 0.2114424E+01 Ellipticity 0.5420765E-01 Gb(Abramov) 0.3773419E-01 Vb(Abramov) -0.3844034E-01 Hb(Abramov) -0.7061519E-03 Ex_ueg -0.9871598E-02 Ec_ueg -0.1833099E-02 Delta_ex -0.1135045E-01 Delta_ec 0.4187331E-02 Delta_et -0.4139576E-01 Pxc 0.5385195E+01 Qxc -0.2710664E+01 3,-1 85 3 +1 1.776132 1.620397 2.475920 Rho 0.2637371E-01 |GRAD(Rho)| 0.5592592E-14 GRAD(Rho)x -0.3857023E-14 GRAD(Rho)y 0.3997790E-14 GRAD(Rho)z 0.6466334E-15 Laplacian 0.1040154E+00 (-1/4)Del**2(Rho)) -0.2600384E-01 Diamond 0.1483064E-01 Metallicity 0.1548107E+01 Ellipticity -0.4185792E+01 Gb(Abramov) 0.2404535E-01 Vb(Abramov) -0.2208686E-01 Hb(Abramov) 0.1958490E-02 Ex_ueg -0.5798025E-02 Ec_ueg -0.1158124E-02 Delta_ex -0.6581332E-02 Delta_ec 0.1798781E-02 Delta_et -0.1607987E-01 Pxc 0.5006393E+01 Qxc -0.3658773E+01 3,+1 86 3 -1 3.061811 -0.253425 0.088296 Rho 0.1916018E+00 |GRAD(Rho)| 0.1323874E-12 GRAD(Rho)x 0.5288464E-13 GRAD(Rho)y 0.1134098E-12 GRAD(Rho)z 0.4321871E-13 Laplacian 0.7995466E+00 (-1/4)Del**2(Rho)) -0.1998867E+00 Diamond 0.2150306E+01 Metallicity 0.5488267E+01 Ellipticity 0.3429536E-01 Gb(Abramov) 0.3160963E+00 Vb(Abramov) -0.4323060E+00 Hb(Abramov) -0.1162097E+00 Ex_ueg -0.8158014E-01 Ec_ueg -0.1115798E-01 Delta_ex -0.9110639E-01 Delta_ec 0.1873893E-01 Delta_et -0.2556779E+00 Pxc 0.7311371E+01 Qxc -0.4861877E+01 3,-1 87 3 -1 2.820401 0.373007 2.869222 Rho 0.1212990E+00 |GRAD(Rho)| 0.1210092E-13 GRAD(Rho)x -0.4404748E-14 GRAD(Rho)y 0.1037239E-13 GRAD(Rho)z 0.4409525E-14 Laplacian 0.4903436E+00 (-1/4)Del**2(Rho)) -0.1225859E+00 Diamond 0.7670925E+00 Metallicity 0.4177098E+01 Ellipticity 0.4833635E-01 Gb(Abramov) 0.1670661E+00 Vb(Abramov) -0.2115464E+00 Hb(Abramov) -0.4448024E-01 Ex_ueg -0.4434670E-01 Ec_ueg -0.6632437E-02 Delta_ex -0.4997995E-01 Delta_ec 0.1302917E-01 Delta_et -0.1676685E+00 Pxc 0.6686336E+01 Qxc -0.3836006E+01 3,-1 88 3 -1 2.568666 0.272678 4.333274 Rho 0.2514535E+00 |GRAD(Rho)| 0.5429563E-15 GRAD(Rho)x -0.1591609E-15 GRAD(Rho)y 0.4727121E-16 GRAD(Rho)z -0.5169476E-15 Laplacian 0.9200777E+00 (-1/4)Del**2(Rho)) -0.2300194E+00 Diamond 0.3463688E+01 Metallicity 0.7502709E+01 Ellipticity 0.1915836E-02 Gb(Abramov) 0.4409744E+00 Vb(Abramov) -0.6519294E+00 Hb(Abramov) -0.2109550E+00 Ex_ueg -0.1172183E+00 Ec_ueg -0.1523445E-01 Delta_ex -0.1126385E+00 Delta_ec 0.2023765E-01 Delta_et -0.2815995E+00 Pxc 0.7694289E+01 Qxc -0.5565789E+01 3,-1 89 3 +1 2.306077 0.666479 1.988139 Rho 0.2887997E-01 |GRAD(Rho)| 0.2069784E-16 GRAD(Rho)x 0.5252460E-17 GRAD(Rho)y -0.8509714E-17 GRAD(Rho)z -0.1812173E-16 Laplacian 0.1183155E+00 (-1/4)Del**2(Rho)) -0.2957887E-01 Diamond 0.2000129E-01 Metallicity 0.1583311E+01 Ellipticity -0.6392365E+01 Gb(Abramov) 0.2752467E-01 Vb(Abramov) -0.2547048E-01 Hb(Abramov) 0.2054198E-02 Ex_ueg -0.6544063E-02 Ec_ueg -0.1285981E-02 Delta_ex -0.7749835E-02 Delta_ec 0.2187696E-02 Delta_et -0.1997434E-01 Pxc 0.5088771E+01 Qxc -0.3542464E+01 3,+1 90 3 -1 3.470285 0.447809 1.378816 Rho 0.1565688E+00 |GRAD(Rho)| 0.1807879E-13 GRAD(Rho)x 0.6135000E-15 GRAD(Rho)y 0.1820579E-14 GRAD(Rho)z -0.1797642E-13 Laplacian 0.6011705E+00 (-1/4)Del**2(Rho)) -0.1502926E+00 Diamond 0.1299494E+01 Metallicity 0.5213437E+01 Ellipticity 0.3186439E-01 Gb(Abramov) 0.2307853E+00 Vb(Abramov) -0.3112779E+00 Hb(Abramov) -0.8049264E-01 Ex_ueg -0.6232447E-01 Ec_ueg -0.8865328E-02 Delta_ex -0.6540446E-01 Delta_ec 0.1537384E-01 Delta_et -0.2065423E+00 Pxc 0.7030137E+01 Qxc -0.4254270E+01 3,-1 91 3 -1 -2.745326 -1.635233 0.887989 Rho 0.2490883E+00 |GRAD(Rho)| 0.1563361E-15 GRAD(Rho)x 0.6234162E-16 GRAD(Rho)y 0.1060350E-15 GRAD(Rho)z 0.9649399E-16 Laplacian 0.9257011E+00 (-1/4)Del**2(Rho)) -0.2314253E+00 Diamond 0.3404231E+01 Metallicity 0.7340596E+01 Ellipticity 0.2070741E-01 Gb(Abramov) 0.4374168E+00 Vb(Abramov) -0.6434083E+00 Hb(Abramov) -0.2059915E+00 Ex_ueg -0.1157505E+00 Ec_ueg -0.1506962E-01 Delta_ex -0.1128380E+00 Delta_ec 0.2004676E-01 Delta_et -0.2771640E+00 Pxc 0.7681048E+01 Qxc -0.5628739E+01 3,-1 92 3 -1 -1.574535 -2.525770 0.997023 Rho 0.1160864E+00 |GRAD(Rho)| 0.4787001E-15 GRAD(Rho)x 0.1310123E-15 GRAD(Rho)y -0.3337107E-15 GRAD(Rho)z 0.3172172E-15 Laplacian 0.4596607E+00 (-1/4)Del**2(Rho)) -0.1149152E+00 Diamond 0.6992516E+00 Metallicity 0.4141377E+01 Ellipticity 0.2410981E-01 Gb(Abramov) 0.1559280E+00 Vb(Abramov) -0.1969407E+00 Hb(Abramov) -0.4101279E-01 Ex_ueg -0.4182413E-01 Ec_ueg -0.6309415E-02 Delta_ex -0.4660500E-01 Delta_ec 0.1276914E-01 Delta_et -0.1637392E+00 Pxc 0.6628844E+01 Qxc -0.3649814E+01 3,-1 93 3 -1 -2.288755 0.150606 -1.584150 Rho 0.1558099E+00 |GRAD(Rho)| 0.3142404E-14 GRAD(Rho)x -0.2471232E-14 GRAD(Rho)y 0.1199941E-15 GRAD(Rho)z 0.1937347E-14 Laplacian 0.6642518E+00 (-1/4)Del**2(Rho)) -0.1660630E+00 Diamond 0.1382369E+01 Metallicity 0.4680282E+01 Ellipticity 0.2251757E-01 Gb(Abramov) 0.2402456E+00 Vb(Abramov) -0.3144281E+00 Hb(Abramov) -0.7418259E-01 Ex_ueg -0.6192201E-01 Ec_ueg -0.8816461E-02 Delta_ex -0.7175368E-01 Delta_ec 0.1624467E-01 Delta_et -0.2162717E+00 Pxc 0.7023454E+01 Qxc -0.4417060E+01 3,-1 94 3 -1 -0.590792 2.453895 -0.486802 Rho 0.5831193E-01 |GRAD(Rho)| 0.1286992E-14 GRAD(Rho)x 0.2932583E-15 GRAD(Rho)y -0.1249546E-14 GRAD(Rho)z 0.9476880E-16 Laplacian 0.2215167E+00 (-1/4)Del**2(Rho)) -0.5537919E-01 Diamond 0.1357021E+00 Metallicity 0.2727736E+01 Ellipticity 0.2963715E-01 Gb(Abramov) 0.6209609E-01 Vb(Abramov) -0.6881300E-01 Hb(Abramov) -0.6716905E-02 Ex_ueg -0.1670046E-01 Ec_ueg -0.2879230E-02 Delta_ex -0.1886271E-01 Delta_ec 0.6423236E-02 Delta_et -0.7039856E-01 Pxc 0.5800319E+01 Qxc -0.2936637E+01 3,-1 95 3 -1 -0.141562 3.324198 -1.361363 Rho 0.1168544E+00 |GRAD(Rho)| 0.1580221E-14 GRAD(Rho)x -0.9369811E-15 GRAD(Rho)y 0.9401727E-15 GRAD(Rho)z 0.8574616E-15 Laplacian 0.4635270E+00 (-1/4)Del**2(Rho)) -0.1158817E+00 Diamond 0.7028124E+00 Metallicity 0.4152216E+01 Ellipticity 0.2972177E-01 Gb(Abramov) 0.1574488E+00 Vb(Abramov) -0.1990159E+00 Hb(Abramov) -0.4156709E-01 Ex_ueg -0.4219346E-01 Ec_ueg -0.6356887E-02 Delta_ex -0.4695989E-01 Delta_ec 0.1266026E-01 Delta_et -0.1622381E+00 Pxc 0.6637441E+01 Qxc -0.3709237E+01 3,-1 96 3 -1 -0.006668 3.682160 0.075093 Rho 0.1363899E+00 |GRAD(Rho)| 0.3284095E-13 GRAD(Rho)x -0.2547462E-13 GRAD(Rho)y 0.4998799E-15 GRAD(Rho)z -0.2072009E-13 Laplacian 0.5806450E+00 (-1/4)Del**2(Rho)) -0.1451613E+00 Diamond 0.1066776E+01 Metallicity 0.4288838E+01 Ellipticity 0.2807032E-01 Gb(Abramov) 0.2005364E+00 Vb(Abramov) -0.2559115E+00 Hb(Abramov) -0.5537511E-01 Ex_ueg -0.5185152E-01 Ec_ueg -0.7578051E-02 Delta_ex -0.6111768E-01 Delta_ec 0.1542594E-01 Delta_et -0.2031906E+00 Pxc 0.6842329E+01 Qxc -0.3962008E+01 3,-1 97 3 +1 0.748774 -1.981357 0.433643 Rho 0.1871903E-01 |GRAD(Rho)| 0.2329970E-15 GRAD(Rho)x 0.1804523E-15 GRAD(Rho)y 0.8445543E-16 GRAD(Rho)z -0.1207966E-15 Laplacian 0.6559140E-01 (-1/4)Del**2(Rho)) -0.1639785E-01 Diamond 0.4725004E-02 Metallicity 0.1386453E+01 Ellipticity -0.2055666E+01 Gb(Abramov) 0.1472104E-01 Vb(Abramov) -0.1304424E-01 Hb(Abramov) 0.1676807E-02 Ex_ueg -0.3670819E-02 Ec_ueg -0.7779988E-03 Delta_ex -0.3613078E-02 Delta_ec 0.8169388E-03 Delta_et -0.6829286E-02 Pxc 0.4718283E+01 Qxc -0.4422703E+01 3,+1 98 3 -1 1.051374 -1.995191 2.630720 Rho 0.1606466E+00 |GRAD(Rho)| 0.3828340E-15 GRAD(Rho)x 0.1227317E-15 GRAD(Rho)y 0.3537481E-15 GRAD(Rho)z 0.7975662E-16 Laplacian 0.6851455E+00 (-1/4)Del**2(Rho)) -0.1712864E+00 Diamond 0.1500721E+01 Metallicity 0.4774737E+01 Ellipticity 0.1926902E-01 Gb(Abramov) 0.2504988E+00 Vb(Abramov) -0.3297112E+00 Hb(Abramov) -0.7921243E-01 Ex_ueg -0.6449811E-01 Ec_ueg -0.9128494E-02 Delta_ex -0.7477179E-01 Delta_ec 0.1697492E-01 Delta_et -0.2277558E+00 Pxc 0.7065580E+01 Qxc -0.4404840E+01 3,-1 99 3 -1 1.633796 0.759860 2.475715 Rho 0.4578748E-01 |GRAD(Rho)| 0.4642954E-16 GRAD(Rho)x -0.2061869E-16 GRAD(Rho)y -0.1209881E-17 GRAD(Rho)z -0.4158254E-16 Laplacian 0.1785713E+00 (-1/4)Del**2(Rho)) -0.4464283E-01 Diamond 0.8117581E-01 Metallicity 0.2261410E+01 Ellipticity 0.2052137E-01 Gb(Abramov) 0.4658784E-01 Vb(Abramov) -0.4853286E-01 Hb(Abramov) -0.1945014E-02 Ex_ueg -0.1209801E-01 Ec_ueg -0.2183379E-02 Delta_ex -0.1441927E-01 Delta_ec 0.5398696E-02 Delta_et -0.5564197E-01 Pxc 0.5540958E+01 Qxc -0.2670880E+01 3,-1 100 3 -1 2.162954 1.492327 3.466900 Rho 0.1089044E+00 |GRAD(Rho)| 0.3455254E-15 GRAD(Rho)x -0.6712397E-16 GRAD(Rho)y -0.3373292E-15 GRAD(Rho)z -0.3303344E-16 Laplacian 0.4151987E+00 (-1/4)Del**2(Rho)) -0.1037997E+00 Diamond 0.5758917E+00 Metallicity 0.4121921E+01 Ellipticity 0.1160882E-01 Gb(Abramov) 0.1405088E+00 Vb(Abramov) -0.1772179E+00 Hb(Abramov) -0.3670913E-01 Ex_ueg -0.3841013E-01 Ec_ueg -0.5867537E-02 Delta_ex -0.4133323E-01 Delta_ec 0.1145670E-01 Delta_et -0.1448169E+00 Pxc 0.6546210E+01 Qxc -0.3607778E+01 3,-1 101 3 +1 2.412207 1.743781 1.103897 Rho 0.2194798E-01 |GRAD(Rho)| 0.1946481E-11 GRAD(Rho)x 0.1617711E-11 GRAD(Rho)y 0.1080146E-11 GRAD(Rho)z -0.7131355E-13 Laplacian 0.7724473E-01 (-1/4)Del**2(Rho)) -0.1931118E-01 Diamond 0.7177958E-02 Metallicity 0.1534859E+01 Ellipticity -0.2423625E+01 Gb(Abramov) 0.1781411E-01 Vb(Abramov) -0.1631704E-01 Hb(Abramov) 0.1497069E-02 Ex_ueg -0.4538487E-02 Ec_ueg -0.9363126E-03 Delta_ex -0.4476902E-02 Delta_ec 0.1018331E-02 Delta_et -0.8797385E-02 Pxc 0.4847193E+01 Qxc -0.4396313E+01 3,+1 102 3 -1 2.203813 2.867640 2.652848 Rho 0.1777300E+00 |GRAD(Rho)| 0.1986921E-15 GRAD(Rho)x -0.1574736E-15 GRAD(Rho)y -0.6459134E-16 GRAD(Rho)z -0.1025113E-15 Laplacian 0.6872636E+00 (-1/4)Del**2(Rho)) -0.1718159E+00 Diamond 0.1717951E+01 Metallicity 0.5633235E+01 Ellipticity 0.5354001E-01 Gb(Abramov) 0.2758572E+00 Vb(Abramov) -0.3798984E+00 Hb(Abramov) -0.1040413E+00 Ex_ueg -0.7380167E-01 Ec_ueg -0.1024168E-01 Delta_ex -0.7706754E-01 Delta_ec 0.1684829E-01 Delta_et -0.2294803E+00 Pxc 0.7206010E+01 Qxc -0.4574205E+01 3,-1 103 3 -1 2.876607 2.971965 1.302754 Rho 0.2025222E+00 |GRAD(Rho)| 0.1031134E-15 GRAD(Rho)x -0.4835542E-16 GRAD(Rho)y 0.4423545E-16 GRAD(Rho)z 0.7960754E-16 Laplacian 0.7548260E+00 (-1/4)Del**2(Rho)) -0.1887065E+00 Diamond 0.2220229E+01 Metallicity 0.6376085E+01 Ellipticity 0.5076954E-01 Gb(Abramov) 0.3263391E+00 Vb(Abramov) -0.4639718E+00 Hb(Abramov) -0.1376326E+00 Ex_ueg -0.8783791E-01 Ec_ueg -0.1188698E-01 Delta_ex -0.8757260E-01 Delta_ec 0.1802468E-01 Delta_et -0.2491707E+00 Pxc 0.7389421E+01 Qxc -0.4858482E+01 3,-1 104 3 -1 -0.293475 -2.903400 1.877429 Rho 0.1793287E+00 |GRAD(Rho)| 0.5393711E-11 GRAD(Rho)x 0.5147704E-11 GRAD(Rho)y 0.6404830E-12 GRAD(Rho)z 0.1477514E-11 Laplacian 0.6936884E+00 (-1/4)Del**2(Rho)) -0.1734221E+00 Diamond 0.1751957E+01 Metallicity 0.5664978E+01 Ellipticity 0.5395803E-01 Gb(Abramov) 0.2793535E+00 Vb(Abramov) -0.3852849E+00 Hb(Abramov) -0.1059314E+00 Ex_ueg -0.7468809E-01 Ec_ueg -0.1034672E-01 Delta_ex -0.7795673E-01 Delta_ec 0.1695478E-01 Delta_et -0.2311241E+00 Pxc 0.7218529E+01 Qxc -0.4597920E+01 3,-1 105 3 -1 0.392151 -2.442278 -1.133940 Rho 0.2036019E+00 |GRAD(Rho)| 0.3166445E-15 GRAD(Rho)x 0.3158281E-15 GRAD(Rho)y -0.7670730E-17 GRAD(Rho)z 0.2139012E-16 Laplacian 0.7520454E+00 (-1/4)Del**2(Rho)) -0.1880113E+00 Diamond 0.2194658E+01 Metallicity 0.6456624E+01 Ellipticity 0.6076108E-01 Gb(Abramov) 0.3276607E+00 Vb(Abramov) -0.4673100E+00 Hb(Abramov) -0.1396493E+00 Ex_ueg -0.8846283E-01 Ec_ueg -0.1195942E-01 Delta_ex -0.8715899E-01 Delta_ec 0.1755869E-01 Delta_et -0.2415458E+00 Pxc 0.7396918E+01 Qxc -0.4963867E+01 3,-1 106 3 -1 1.158766 -2.984748 1.344770 Rho 0.2013862E+00 |GRAD(Rho)| 0.6219917E-15 GRAD(Rho)x -0.3016250E-15 GRAD(Rho)y 0.1853308E-15 GRAD(Rho)z 0.5114182E-15 Laplacian 0.7540203E+00 (-1/4)Del**2(Rho)) -0.1885051E+00 Diamond 0.2195663E+01 Metallicity 0.6323337E+01 Ellipticity 0.5550275E-01 Gb(Abramov) 0.3243335E+00 Vb(Abramov) -0.4601620E+00 Hb(Abramov) -0.1358285E+00 Ex_ueg -0.8718156E-01 Ec_ueg -0.1181083E-01 Delta_ex -0.8730516E-01 Delta_ec 0.1794588E-01 Delta_et -0.2476628E+00 Pxc 0.7381491E+01 Qxc -0.4864913E+01 3,-1 107 3 -1 1.713221 -0.482725 3.303469 Rho 0.1248126E+00 |GRAD(Rho)| 0.1053758E-15 GRAD(Rho)x 0.7054090E-17 GRAD(Rho)y 0.7373930E-16 GRAD(Rho)z -0.7494548E-16 Laplacian 0.5299455E+00 (-1/4)Del**2(Rho)) -0.1324864E+00 Diamond 0.8649791E+00 Metallicity 0.4053334E+01 Ellipticity 0.2797928E-01 Gb(Abramov) 0.1778262E+00 Vb(Abramov) -0.2231660E+00 Hb(Abramov) -0.4533980E-01 Ex_ueg -0.4606765E-01 Ec_ueg -0.6851236E-02 Delta_ex -0.5447615E-01 Delta_ec 0.1414563E-01 Delta_et -0.1831985E+00 Pxc 0.6723992E+01 Qxc -0.3851094E+01 3,-1 108 3 -1 1.574587 1.477090 -3.221670 Rho 0.2454976E+00 |GRAD(Rho)| 0.3400936E-10 GRAD(Rho)x 0.1509738E-10 GRAD(Rho)y 0.3650638E-11 GRAD(Rho)z -0.3025522E-10 Laplacian 0.8689268E+00 (-1/4)Del**2(Rho)) -0.2172317E+00 Diamond 0.3175864E+01 Metallicity 0.7633239E+01 Ellipticity 0.4356412E-02 Gb(Abramov) 0.4211847E+00 Vb(Abramov) -0.6251377E+00 Hb(Abramov) -0.2039530E+00 Ex_ueg -0.1135311E+00 Ec_ueg -0.1481998E-01 Delta_ex -0.1056995E+00 Delta_ec 0.1923013E-01 Delta_et -0.2673028E+00 Pxc 0.7660679E+01 Qxc -0.5496558E+01 3,-1 109 3 -1 1.907408 1.387169 -1.760391 Rho 0.1580606E+00 |GRAD(Rho)| 0.1189011E-14 GRAD(Rho)x -0.8342665E-15 GRAD(Rho)y 0.2636898E-16 GRAD(Rho)z -0.8467890E-15 Laplacian 0.6651186E+00 (-1/4)Del**2(Rho)) -0.1662797E+00 Diamond 0.1419527E+01 Metallicity 0.4787258E+01 Ellipticity 0.3013541E-01 Gb(Abramov) 0.2435237E+00 Vb(Abramov) -0.3207678E+00 Hb(Abramov) -0.7724405E-01 Ex_ueg -0.6311752E-01 Ec_ueg -0.8961490E-02 Delta_ex -0.7220899E-01 Delta_ec 0.1639399E-01 Delta_et -0.2191272E+00 Pxc 0.7043195E+01 Qxc -0.4404602E+01 3,-1 110 3 -1 -2.921246 0.879307 -2.750414 Rho 0.2433977E+00 |GRAD(Rho)| 0.8334652E-15 GRAD(Rho)x 0.7630615E-15 GRAD(Rho)y 0.6902980E-16 GRAD(Rho)z 0.3280796E-15 Laplacian 0.8639673E+00 (-1/4)Del**2(Rho)) -0.2159918E+00 Diamond 0.3120283E+01 Metallicity 0.7567924E+01 Ellipticity 0.5123544E-02 Gb(Abramov) 0.4164295E+00 Vb(Abramov) -0.6168672E+00 Hb(Abramov) -0.2004377E+00 Ex_ueg -0.1122381E+00 Ec_ueg -0.1467431E-01 Delta_ex -0.1048346E+00 Delta_ec 0.1912300E-01 Delta_et -0.2655319E+00 Pxc 0.7648616E+01 Qxc -0.5482120E+01 3,-1 111 3 -1 -2.243551 -1.226934 -0.442025 Rho 0.1258161E+00 |GRAD(Rho)| 0.1146202E-12 GRAD(Rho)x 0.5065240E-14 GRAD(Rho)y -0.8483222E-13 GRAD(Rho)z 0.7691309E-13 Laplacian 0.5392269E+00 (-1/4)Del**2(Rho)) -0.1348067E+00 Diamond 0.9033958E+00 Metallicity 0.4037092E+01 Ellipticity 0.2248871E-01 Gb(Abramov) 0.1805757E+00 Vb(Abramov) -0.2263446E+00 Hb(Abramov) -0.4576894E-01 Ex_ueg -0.4656218E-01 Ec_ueg -0.6913883E-02 Delta_ex -0.5572248E-01 Delta_ec 0.1469797E-01 Delta_et -0.1911941E+00 Pxc 0.6734592E+01 Qxc -0.3791168E+01 3,-1 112 3 -1 0.820642 -3.500564 2.716676 Rho 0.2556886E+00 |GRAD(Rho)| 0.9988218E-15 GRAD(Rho)x -0.1126215E-15 GRAD(Rho)y 0.9277518E-15 GRAD(Rho)z -0.3524741E-15 Laplacian 0.9254794E+00 (-1/4)Del**2(Rho)) -0.2313698E+00 Diamond 0.3516700E+01 Metallicity 0.7669469E+01 Ellipticity 0.3939671E-02 Gb(Abramov) 0.4499939E+00 Vb(Abramov) -0.6686179E+00 Hb(Abramov) -0.2186240E+00 Ex_ueg -0.1198580E+00 Ec_ueg -0.1553036E-01 Delta_ex -0.1136111E+00 Delta_ec 0.1992085E-01 Delta_et -0.2757227E+00 Pxc 0.7717656E+01 Qxc -0.5703124E+01 3,-1 113 3 -1 1.441364 -2.653235 -0.175047 Rho 0.9038001E-01 |GRAD(Rho)| 0.1567545E-15 GRAD(Rho)x 0.5157330E-16 GRAD(Rho)y -0.7494548E-17 GRAD(Rho)z 0.1478377E-15 Laplacian 0.3586781E+00 (-1/4)Del**2(Rho)) -0.8966952E-01 Diamond 0.3962660E+00 Metallicity 0.3497000E+01 Ellipticity 0.2862107E-01 Gb(Abramov) 0.1120421E+00 Vb(Abramov) -0.1344146E+00 Hb(Abramov) -0.2237255E-01 Ex_ueg -0.2995585E-01 Ec_ueg -0.4746090E-02 Delta_ex -0.3417453E-01 Delta_ec 0.1027485E-01 Delta_et -0.1250723E+00 Pxc 0.6311689E+01 Qxc -0.3326036E+01 3,-1 114 3 -1 1.183176 0.644398 4.025477 Rho 0.1488837E+00 |GRAD(Rho)| 0.1558162E-15 GRAD(Rho)x 0.4855870E-16 GRAD(Rho)y -0.7672086E-16 GRAD(Rho)z 0.1266280E-15 Laplacian 0.5739783E+00 (-1/4)Del**2(Rho)) -0.1434946E+00 Diamond 0.1168456E+01 Metallicity 0.5021068E+01 Ellipticity 0.1548723E+00 Gb(Abramov) 0.2157457E+00 Vb(Abramov) -0.2879969E+00 Hb(Abramov) -0.7225114E-01 Ex_ueg -0.5827932E-01 Ec_ueg -0.8372091E-02 Delta_ex -0.6168457E-01 Delta_ec 0.1487180E-01 Delta_et -0.1984090E+00 Pxc 0.6961142E+01 Qxc -0.4147755E+01 3,-1 115 3 -1 -1.457801 3.679589 0.184025 Rho 0.1629246E+00 |GRAD(Rho)| 0.6365559E-15 GRAD(Rho)x 0.1446055E-15 GRAD(Rho)y 0.3919899E-16 GRAD(Rho)z -0.6186729E-15 Laplacian 0.6456929E+00 (-1/4)Del**2(Rho)) -0.1614232E+00 Diamond 0.1475413E+01 Metallicity 0.5186786E+01 Ellipticity 0.1302084E+00 Gb(Abramov) 0.2471601E+00 Vb(Abramov) -0.3328970E+00 Hb(Abramov) -0.8573687E-01 Ex_ueg -0.6572047E-01 Ec_ueg -0.9275944E-02 Delta_ex -0.7104329E-01 Delta_ec 0.1652930E-01 Delta_et -0.2237043E+00 Pxc 0.7085043E+01 Qxc -0.4298023E+01 3,-1 116 3 -1 -0.874338 4.508178 -0.891118 Rho 0.2614572E+00 |GRAD(Rho)| 0.8194966E-14 GRAD(Rho)x 0.4031253E-14 GRAD(Rho)y -0.6585119E-14 GRAD(Rho)z -0.2746393E-14 Laplacian 0.9779804E+00 (-1/4)Del**2(Rho)) -0.2444951E+00 Diamond 0.3816820E+01 Metallicity 0.7532699E+01 Ellipticity 0.2337728E-02 Gb(Abramov) 0.4699480E+00 Vb(Abramov) -0.6954010E+00 Hb(Abramov) -0.2254530E+00 Ex_ueg -0.1234769E+00 Ec_ueg -0.1593498E-01 Delta_ex -0.1207615E+00 Delta_ec 0.2090125E-01 Delta_et -0.2893300E+00 Pxc 0.7748794E+01 Qxc -0.5777718E+01 3,-1 117 3 -1 0.388289 0.829638 1.144467 Rho 0.1824063E+00 |GRAD(Rho)| 0.2952859E-15 GRAD(Rho)x -0.2658245E-15 GRAD(Rho)y 0.1012374E-15 GRAD(Rho)z -0.7925971E-16 Laplacian 0.5413611E+00 (-1/4)Del**2(Rho)) -0.1353403E+00 Diamond 0.1548122E+01 Metallicity 0.7467796E+01 Ellipticity 0.5717159E-02 Gb(Abramov) 0.2586758E+00 Vb(Abramov) -0.3820113E+00 Hb(Abramov) -0.1233355E+00 Ex_ueg -0.7640201E-01 Ec_ueg -0.1054935E-01 Delta_ex -0.6227054E-01 Delta_ec 0.1526429E-01 Delta_et -0.2147626E+00 Pxc 0.7242345E+01 Qxc -0.4079492E+01 3,-1 118 3 -1 0.374123 0.765431 5.137798 Rho 0.3298620E+00 |GRAD(Rho)| 0.2767122E-12 GRAD(Rho)x 0.7642894E-13 GRAD(Rho)y 0.2295121E-12 GRAD(Rho)z -0.1343594E-12 Laplacian -0.1751823E+01 (-1/4)Del**2(Rho)) 0.4379559E+00 Diamond 0.6226849E+01 Metallicity -0.6194554E+01 Ellipticity 0.5021654E-02 Gb(Abramov) 0.1601863E+00 Vb(Abramov) -0.7583284E+00 Hb(Abramov) -0.5981421E+00 Ex_ueg -0.1683300E+00 Ec_ueg -0.2087296E-01 Delta_ex 0.1769682E+00 Delta_ec 0.6035878E-01 Delta_et -0.1453576E+01 Pxc 0.8064498E+01 Qxc 0.2931938E+01 3,-1 119 3 -1 2.464691 4.223606 2.029349 Rho 0.2564221E+00 |GRAD(Rho)| 0.2535191E-15 GRAD(Rho)x 0.2017700E-15 GRAD(Rho)y -0.1125402E-15 GRAD(Rho)z 0.1043816E-15 Laplacian 0.9317762E+00 (-1/4)Del**2(Rho)) -0.2329441E+00 Diamond 0.3548581E+01 Metallicity 0.7654097E+01 Ellipticity 0.5161611E-02 Gb(Abramov) 0.4524588E+00 Vb(Abramov) -0.6719735E+00 Hb(Abramov) -0.2195147E+00 Ex_ueg -0.1203166E+00 Ec_ueg -0.1558171E-01 Delta_ex -0.1144495E+00 Delta_ec 0.2000147E-01 Delta_et -0.2766684E+00 Pxc 0.7721660E+01 Qxc -0.5722057E+01 3,-1 120 3 -1 4.336245 0.537389 0.121555 Rho 0.2557839E+00 |GRAD(Rho)| 0.8737384E-12 GRAD(Rho)x -0.8379499E-12 GRAD(Rho)y 0.5559871E-13 GRAD(Rho)z 0.2411795E-12 Laplacian 0.9264629E+00 (-1/4)Del**2(Rho)) -0.2316157E+00 Diamond 0.3521636E+01 Metallicity 0.7666088E+01 Ellipticity 0.3694982E-02 Gb(Abramov) 0.4503416E+00 Vb(Abramov) -0.6690674E+00 Hb(Abramov) -0.2187258E+00 Ex_ueg -0.1199175E+00 Ec_ueg -0.1553703E-01 Delta_ex -0.1137411E+00 Delta_ec 0.1993640E-01 Delta_et -0.2759233E+00 Pxc 0.7718177E+01 Qxc -0.5705198E+01 3,-1 121 3 -1 1.766036 -2.692709 -1.666437 Rho 0.2419089E+00 |GRAD(Rho)| 0.1159753E-14 GRAD(Rho)x -0.6263978E-15 GRAD(Rho)y 0.6731269E-15 GRAD(Rho)z 0.7067914E-15 Laplacian 0.8505301E+00 (-1/4)Del**2(Rho)) -0.2126325E+00 Diamond 0.3058827E+01 Metallicity 0.7609273E+01 Ellipticity 0.1166783E-01 Gb(Abramov) 0.4114182E+00 Vb(Abramov) -0.6102038E+00 Hb(Abramov) -0.1987856E+00 Ex_ueg -0.1113237E+00 Ec_ueg -0.1457117E-01 Delta_ex -0.1030897E+00 Delta_ec 0.1895093E-01 Delta_et -0.2634915E+00 Pxc 0.7639995E+01 Qxc -0.5439826E+01 3,-1 122 3 -1 -2.608101 -2.692115 -0.127214 Rho 0.2471733E+00 |GRAD(Rho)| 0.1665783E-12 GRAD(Rho)x 0.8282307E-13 GRAD(Rho)y 0.1257169E-12 GRAD(Rho)z 0.7130163E-13 Laplacian 0.9038651E+00 (-1/4)Del**2(Rho)) -0.2259663E+00 Diamond 0.3302206E+01 Metallicity 0.7421851E+01 Ellipticity 0.2904399E-01 Gb(Abramov) 0.4301589E+00 Vb(Abramov) -0.6343514E+00 Hb(Abramov) -0.2041926E+00 Ex_ueg -0.1145655E+00 Ec_ueg -0.1493639E-01 Delta_ex -0.1099994E+00 Delta_ec 0.1970210E-01 Delta_et -0.2727363E+00 Pxc 0.7670225E+01 Qxc -0.5583132E+01 3,-1 123 3 -1 -2.387430 4.322155 1.017404 Rho 0.3307131E+00 |GRAD(Rho)| 0.1251579E-12 GRAD(Rho)x 0.1212508E-12 GRAD(Rho)y -0.7211464E-14 GRAD(Rho)z -0.3017844E-13 Laplacian -0.1787369E+01 (-1/4)Del**2(Rho)) 0.4468422E+00 Diamond 0.6369095E+01 Metallicity -0.6097495E+01 Ellipticity 0.4101492E-02 Gb(Abramov) 0.1562082E+00 Vb(Abramov) -0.7592586E+00 Hb(Abramov) -0.6030504E+00 Ex_ueg -0.1689093E+00 Ec_ueg -0.2093605E-01 Delta_ex 0.1807539E+00 Delta_ec 0.6156083E-01 Delta_et -0.1484178E+01 Pxc 0.8067872E+01 Qxc 0.2936184E+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 58 98 106 104 112 122 94 115 96 116 47 95 69 120 86 68 90 71 49 111 91 75 92 108 59 82 109 56 62 119 84 64 102 103 99 114 107 100 87 88 66 121 79 67 105 113 45 93 110 74 72 78 53 46 51 55 117 118 123 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 15 16 17 23 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 36 36 36 43 42 2.516202 1.879341 1.807947 1.851465 1.719599 1.733202 2.320471 1.892892 1.944524 1.710882 1.989364 2.025497 2.456557 1.720057 1.816725 1.979274 1.908554 2.103829 2.313271 1.972706 1.729397 2.385175 2.019425 1.708581 2.495844 1.959427 1.864317 2.115311 1.886853 1.718563 2.486426 1.888965 1.855852 1.806180 2.402961 1.909102 1.955544 2.028701 1.984967 1.698146 2.569688 1.714457 1.884258 2.093610 1.781907 2.097615 2.531425 1.866259 1.711357 1.806251 1.877730 1.607203 2.935634 2.970026 1.484752 1.599644 1.603770 0.983449 0.980497 2.517420 1.879526 1.808314 1.851948 1.719607 1.733214 2.321885 1.894053 1.944778 1.710923 1.990267 2.026224 2.457566 1.720061 1.817192 1.979581 1.909079 2.104875 2.314283 1.972974 1.729416 2.385879 2.020322 1.708589 2.496802 1.959954 1.864940 2.116461 1.887672 1.718569 2.487628 1.889152 1.856328 1.806489 2.404355 1.909939 1.955839 2.029725 1.986024 1.698162 2.570546 1.714476 1.884836 2.094143 1.782336 2.098687 2.532453 1.866439 1.711383 1.806686 1.878266 1.607228 2.940710 2.976553 1.484755 1.599675 1.603848 0.983742 0.980745 29 26 22 22 24 20 27 23 25 21 23 26 29 20 22 26 23 28 27 25 22 27 24 20 29 26 23 27 25 20 29 27 22 22 27 23 23 24 23 21 29 20 24 26 22 25 30 24 22 23 23 22 33 33 23 23 21 20 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W W Mo W O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.5533 -0.7376 2.5379 2.5021 2.3672 2.3752 2.5599 -0.6261 -0.7120 2.4218 2.3363 2.4487 -1.0732 -0.8195 -1.0769 -1.0787 -0.6369 -0.9613 -0.6486 -0.9042 -0.7095 -0.9071 -0.6731 -0.9521 -0.9879 -0.6743 -0.9020 -0.7065 -0.8045 -0.6422 -0.8600 -0.9121 -0.8948 -0.9155 -0.9167 2.1015 -0.5954 -0.8994 -0.9621 -0.9048 -0.7170 0.3094 0.2988 2.0635 1.9732 2.1103 2.0921 2.1392 1.9421 2.0681 1.9919 1.9811 1.9797 1.9723 1.8895 1.8988 1.9213 1.8962 1.8955 1.8949 1.9358 1.9884 1.9442 1.9797 1.9464 1.8863 1.9337 1.9306 1.9844 1.9453 1.9733 1.9714 1.9916 1.9649 1.9511 1.9570 1.9553 1.9513 2.5549 1.9971 1.9605 1.9496 1.9551 1.9809 0.5923 0.6016 6.0863 4.7273 6.1065 6.0856 6.1067 6.0683 6.0785 4.5966 4.6908 6.0584 6.0630 6.0768 5.1363 4.8541 5.1425 5.1463 4.7095 4.9985 4.6237 4.9323 4.6902 4.9291 4.7536 4.9913 5.0286 4.6481 4.9259 4.6949 4.8015 4.6135 4.8606 4.9268 4.9001 4.9272 4.9343 7.5198 4.5580 4.8997 4.9763 4.9192 4.6963 0.0982 0.0997 3.2698 0.0372 3.2164 3.2918 3.3601 3.6144 3.2664 0.0377 0.0401 3.5400 3.6285 3.5851 0.0381 0.0441 0.0382 0.0370 0.0326 0.0271 0.0365 0.0277 0.0395 0.0316 0.0332 0.0272 0.0287 0.0418 0.0308 0.0383 0.0315 0.0371 0.0344 0.0341 0.0377 0.0330 0.0311 0.8238 0.0403 0.0393 0.0363 0.0304 0.0399 0.0000 0.0000 14.0271 0.0000 14.0289 14.0284 14.0268 0.0000 14.0271 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 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 W O W W W Mo W O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.482037 -0.769480 2.556651 2.511776 2.474846 3.182128 2.488723 -0.885661 -0.727521 3.197822 3.159551 3.142880 -1.068953 -0.897573 -1.111100 -1.091818 -0.619766 -1.095294 -0.913646 -1.170608 -0.727437 -0.982957 -0.510537 -1.053136 -0.940762 -0.684274 -1.049015 -0.753617 -1.025294 -0.908970 -1.103385 -0.986809 -0.951676 -1.035166 -1.007216 1.970537 -0.846384 -0.859788 -0.904095 -1.032988 -0.732852 0.146136 0.134690 1.968868 -0.639339 1.982286 1.969753 1.962825 2.392172 1.970115 -0.616350 -0.586351 2.349244 2.368704 2.364667 -0.844676 -0.794189 -0.896422 -0.857063 -0.740948 -0.838898 -0.653032 -0.902656 -0.586147 -0.775906 -0.677124 -0.786908 -0.678706 -0.540128 -0.795848 -0.635340 -0.809160 -0.642979 -0.868035 -0.779690 -0.776285 -0.818189 -0.794170 1.565876 -0.577423 -0.700285 -0.714837 -0.816232 -0.589973 0.422981 0.415799 2.065698 -0.615784 2.105401 2.051922 2.033117 2.461886 2.071674 -0.574686 -0.574866 2.533225 2.437628 2.408706 -0.876397 -0.801321 -0.905110 -0.882119 -0.660638 -0.943110 -0.626041 -0.979150 -0.553151 -0.842678 -0.625141 -0.934476 -0.797486 -0.514062 -0.874279 -0.637410 -0.840283 -0.607191 -0.872477 -0.876619 -0.798830 -0.891272 -0.862995 1.584390 -0.572423 -0.725071 -0.770211 -0.893079 -0.574787 0.386594 0.362903 -2.02407076 7.05947333 6.07469564 9.53073729 -23.87693791 -29.18199432 -0.65124051 -7.13115222 11.59742136 31.00809013 -299.5388 310.7944 -79.6459 -277.9043 -2.6562 -348.9506 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 0 Apr21-2024 21:43:33 Nodes: 1 Procs: 1 Apr21-2024 21:43:34 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Apr21-2024 21:43:35 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Apr21-2024 21:43:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr21-2024 21:43:37 Nodes: 1 Procs: 1 Apr21-2024 21:43:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr21-2024 21:43:40 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.48085587 -12.64582172 -12.71994131 -12.75421718 -12.78863906 -12.78745518 -12.79558801 -12.80495756 -12.80218397 -12.81162399 -12.81606628 -12.81796603 -12.81063157 -12.81798059 -12.82090890 -12.82182085 -12.82228947 -12.82256153 -12.82290564 -12.82298715 -12.82313431 -12.82317848 -12.82324194 -12.82330168 -12.82337341 -12.82344543 -12.82348392 -12.82354177 -12.82358781 -12.82361052 -12.82363953 -12.82365710 -12.82366914 -12.82368575 -12.82370062 GEOMETRY CONVERGED