ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:11:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.04 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:11:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 0.67 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:11:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr23-2024 23:11:58 Nodes: 1 Procs: 1 Apr23-2024 23:11:59 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:12:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr23-2024 23:11:58 Nodes: 1 Procs: 1 Apr23-2024 23:11:59 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:12:01 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 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 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr23-2024 23:11:58 Nodes: 1 Procs: 1 Apr23-2024 23:11:59 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Apr23-2024 23:12:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 23:12:04 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2169.950599999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr23-2024 23:12:02 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr23-2024 23:12:01 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr23-2024 23:11:59 1 1 Tantalum TZP 4d t21.Si ADF 2019 Apr23-2024 23:11:57 1 1 Silicon TZP 1s t21.H ADF 2019 Apr23-2024 23:11:56 1 1 Hydrogen TZP 1 1 -13.23378299 0.25474150 0.00100000 F 0.09823612 0.00066667 F 0.25474150 0.09823612 0.17588631 0.01000000 F 0.05068318 0.00666667 F Cartesian 2169.950599999999 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2 2 -13.59119445 0.17805391 0.00100000 F 0.06266521 0.00066667 F 0.17805391 0.06266521 0.29875550 0.01000000 F 0.08920929 0.00666667 F Cartesian 2169.950599999999 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3 3 -13.50855722 0.36003217 0.00100000 F 0.14624323 0.00066667 F 0.36003217 0.14624323 0.30264314 0.01000000 F 0.09242419 0.00666667 F Cartesian 2169.950599999999 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0.5959915E+01 Qxc -0.2980803E+01 3,-1 46 3 +1 -1.839455 0.788244 2.927373 Rho 0.5017275E-02 |GRAD(Rho)| 0.7617461E-14 GRAD(Rho)x 0.3166705E-14 GRAD(Rho)y -0.2448229E-15 GRAD(Rho)z -0.6923709E-14 Laplacian 0.1752865E-01 (-1/4)Del**2(Rho)) -0.4382163E-02 Diamond 0.2955887E-03 Metallicity 0.5780664E+00 Ellipticity -0.1737333E+01 Gb(Abramov) 0.3343639E-02 Vb(Abramov) -0.2305115E-02 Hb(Abramov) 0.1038524E-02 Ex_ueg -0.6343694E-03 Ec_ueg -0.1476563E-03 Delta_ex -0.7657182E-03 Delta_ec 0.3620512E-03 Delta_et -0.2045032E-02 Pxc 0.4296258E+01 Qxc -0.2114944E+01 3,+1 47 3 -1 -2.137940 0.769172 3.379954 Rho 0.5552985E-02 |GRAD(Rho)| 0.6838459E-17 GRAD(Rho)x 0.5475290E-17 GRAD(Rho)y 0.3491141E-17 GRAD(Rho)z -0.2144213E-17 Laplacian 0.2016975E-01 (-1/4)Del**2(Rho)) -0.5042438E-02 Diamond 0.7082894E-03 Metallicity 0.5949174E+00 Ellipticity 0.5389497E+00 Gb(Abramov) 0.3861598E-02 Vb(Abramov) -0.2680758E-02 Hb(Abramov) 0.1180840E-02 Ex_ueg -0.7262515E-03 Ec_ueg -0.1707871E-03 Delta_ex -0.1158051E-02 Delta_ec 0.8753848E-03 Delta_et -0.4810180E-02 Pxc 0.4252380E+01 Qxc -0.1322905E+01 3,-1 48 3 +1 -2.007742 1.150045 0.898980 Rho 0.2969543E-01 |GRAD(Rho)| 0.5224837E-12 GRAD(Rho)x 0.1372370E-12 GRAD(Rho)y 0.4824748E-12 GRAD(Rho)z -0.1461960E-12 Laplacian 0.1098681E+00 (-1/4)Del**2(Rho)) -0.2746703E-01 Diamond 0.1843473E-01 Metallicity 0.1786038E+01 Ellipticity -0.1527579E+02 Gb(Abramov) 0.2648755E-01 Vb(Abramov) -0.2550807E-01 Hb(Abramov) 0.9794820E-03 Ex_ueg -0.6791585E-02 Ec_ueg -0.1327908E-02 Delta_ex -0.7175497E-02 Delta_ec 0.1898351E-02 Delta_et -0.1746346E-01 Pxc 0.5114501E+01 Qxc -0.3779857E+01 3,+1 49 3 +1 -0.548367 1.628027 -0.297934 Rho 0.8754239E-02 |GRAD(Rho)| 0.3485244E-16 GRAD(Rho)x -0.2861011E-16 GRAD(Rho)y 0.1353174E-16 GRAD(Rho)z 0.1459609E-16 Laplacian 0.3251381E-01 (-1/4)Del**2(Rho)) -0.8128453E-02 Diamond 0.8874144E-03 Metallicity 0.7880902E+00 Ellipticity -0.1508675E+01 Gb(Abramov) 0.6486627E-02 Vb(Abramov) -0.4844802E-02 Hb(Abramov) 0.1641825E-02 Ex_ueg -0.1332528E-02 Ec_ueg -0.3118865E-03 Delta_ex -0.1490286E-02 Delta_ec 0.4543510E-03 Delta_et -0.3122249E-02 Pxc 0.4272477E+01 Qxc -0.3280032E+01 3,+1 50 3 -1 -1.135771 0.027959 -1.648048 Rho 0.5827059E-02 |GRAD(Rho)| 0.8627622E-16 GRAD(Rho)x 0.5772530E-16 GRAD(Rho)y 0.2033557E-16 GRAD(Rho)z 0.6080987E-16 Laplacian 0.2252178E-01 (-1/4)Del**2(Rho)) -0.5630445E-02 Diamond 0.8744289E-03 Metallicity 0.5773328E+00 Ellipticity 0.3799555E+00 Gb(Abramov) 0.4295403E-02 Vb(Abramov) -0.2960362E-02 Hb(Abramov) 0.1335042E-02 Ex_ueg -0.7744338E-03 Ec_ueg -0.1826763E-03 Delta_ex -0.1327217E-02 Delta_ec 0.1018962E-02 Delta_et -0.5670987E-02 Pxc 0.4239377E+01 Qxc -0.1302518E+01 3,-1 51 3 +1 -0.453241 -0.974992 1.345392 Rho 0.1318189E-01 |GRAD(Rho)| 0.1768788E-16 GRAD(Rho)x -0.3563468E-17 GRAD(Rho)y 0.8534704E-17 GRAD(Rho)z -0.1507719E-16 Laplacian 0.5142855E-01 (-1/4)Del**2(Rho)) -0.1285714E-01 Diamond 0.2100497E-02 Metallicity 0.9856096E+00 Ellipticity -0.1402489E+01 Gb(Abramov) 0.1068344E-01 Vb(Abramov) -0.8509752E-02 Hb(Abramov) 0.2173693E-02 Ex_ueg -0.2299792E-02 Ec_ueg -0.5144003E-03 Delta_ex -0.2529435E-02 Delta_ec 0.5565603E-03 Delta_et -0.4350592E-02 Pxc 0.4470821E+01 Qxc -0.4544763E+01 3,+1 52 3 +1 -1.317509 -0.127715 0.803690 Rho 0.3601132E-01 |GRAD(Rho)| 0.3603363E-16 GRAD(Rho)x 0.2510786E-16 GRAD(Rho)y -0.1785111E-16 GRAD(Rho)z -0.1869105E-16 Laplacian 0.1291505E+00 (-1/4)Del**2(Rho)) -0.3228763E-01 Diamond 0.1355772E-01 Metallicity 0.2095312E+01 Ellipticity -0.1401039E+01 Gb(Abramov) 0.3280053E-01 Vb(Abramov) -0.3331343E-01 Hb(Abramov) -0.5128986E-03 Ex_ueg -0.8782882E-02 Ec_ueg -0.1657647E-02 Delta_ex -0.7904857E-02 Delta_ec 0.4779809E-03 Delta_et -0.4454073E-02 Pxc 0.5298404E+01 Qxc -0.1653802E+02 3,+1 53 3 +1 0.444540 -1.517648 -0.036731 Rho 0.1567548E-01 |GRAD(Rho)| 0.1581359E-16 GRAD(Rho)x 0.4770490E-17 GRAD(Rho)y 0.7806256E-17 GRAD(Rho)z 0.1289862E-16 Laplacian 0.6523176E-01 (-1/4)Del**2(Rho)) -0.1630794E-01 Diamond 0.3796562E-02 Metallicity 0.1037183E+01 Ellipticity -0.1593805E+01 Gb(Abramov) 0.1369101E-01 Vb(Abramov) -0.1107409E-01 Hb(Abramov) 0.2616928E-02 Ex_ueg -0.2897429E-02 Ec_ueg -0.6317936E-03 Delta_ex -0.3447712E-02 Delta_ec 0.8550601E-03 Delta_et -0.6832904E-02 Pxc 0.4586036E+01 Qxc -0.4032129E+01 3,+1 54 3 +3 2.593477 -0.021433 -0.021312 Rho 0.4215402E-02 |GRAD(Rho)| 0.6648437E-17 GRAD(Rho)x 0.1173405E-18 GRAD(Rho)y -0.6633525E-17 GRAD(Rho)z -0.4292869E-18 Laplacian 0.1689484E-01 (-1/4)Del**2(Rho)) -0.4223710E-02 Diamond 0.1780811E-03 Metallicity 0.4486669E+00 Ellipticity -0.5223627E+00 Gb(Abramov) 0.3131646E-02 Vb(Abramov) -0.2039583E-02 Hb(Abramov) 0.1092063E-02 Ex_ueg -0.5029255E-03 Ec_ueg -0.1133062E-03 Delta_ex -0.6555467E-03 Delta_ec 0.2506515E-03 Delta_et -0.1408598E-02 Pxc 0.4438642E+01 Qxc -0.2615371E+01 3,+3 55 3 +1 -0.750828 0.332767 -1.529896 Rho 0.5309955E-02 |GRAD(Rho)| 0.1984725E-14 GRAD(Rho)x 0.7214713E-15 GRAD(Rho)y -0.5852701E-15 GRAD(Rho)z 0.1753874E-14 Laplacian 0.2127734E-01 (-1/4)Del**2(Rho)) -0.5319334E-02 Diamond 0.4372970E-03 Metallicity 0.5234163E+00 Ellipticity -0.1758124E+01 Gb(Abramov) 0.4010261E-02 Vb(Abramov) -0.2701187E-02 Hb(Abramov) 0.1309074E-02 Ex_ueg -0.6841838E-03 Ec_ueg -0.1602757E-03 Delta_ex -0.9840037E-03 Delta_ec 0.5159484E-03 Delta_et -0.2914917E-02 Pxc 0.4268793E+01 Qxc -0.1907175E+01 3,+1 56 3 +1 1.796756 0.603496 0.579914 Rho 0.9370501E-02 |GRAD(Rho)| 0.8145592E-15 GRAD(Rho)x 0.1838172E-15 GRAD(Rho)y 0.7117157E-15 GRAD(Rho)z -0.3509683E-15 Laplacian 0.3632591E-01 (-1/4)Del**2(Rho)) -0.9081477E-02 Diamond 0.9994275E-03 Metallicity 0.7900745E+00 Ellipticity -0.1391359E+01 Gb(Abramov) 0.7250158E-02 Vb(Abramov) -0.5418840E-02 Hb(Abramov) 0.1831318E-02 Ex_ueg -0.1459045E-02 Ec_ueg -0.3395849E-03 Delta_ex -0.1658569E-02 Delta_ec 0.4441681E-03 Delta_et -0.3156304E-02 Pxc 0.4296555E+01 Qxc -0.3734101E+01 3,+1 57 3 +1 0.193415 2.879179 -0.213871 Rho 0.5882579E-02 |GRAD(Rho)| 0.6160150E-14 GRAD(Rho)x 0.2427649E-14 GRAD(Rho)y -0.5372476E-14 GRAD(Rho)z -0.1786191E-14 Laplacian 0.2409799E-01 (-1/4)Del**2(Rho)) -0.6024497E-02 Diamond 0.5621625E-03 Metallicity 0.5481658E+00 Ellipticity -0.1770078E+01 Gb(Abramov) 0.4566735E-02 Vb(Abramov) -0.3108974E-02 Hb(Abramov) 0.1457762E-02 Ex_ueg -0.7842876E-03 Ec_ueg -0.1850893E-03 Delta_ex -0.1134248E-02 Delta_ec 0.5757716E-03 Delta_et -0.3355518E-02 Pxc 0.4237348E+01 Qxc -0.1969961E+01 3,+1 58 3 -1 -0.808536 2.949325 2.421092 Rho 0.1016562E+00 |GRAD(Rho)| 0.1149989E-12 GRAD(Rho)x -0.8386949E-13 GRAD(Rho)y 0.5026772E-13 GRAD(Rho)z -0.6052938E-13 Laplacian 0.4035192E+00 (-1/4)Del**2(Rho)) -0.1008798E+00 Diamond 0.5210400E+00 Metallicity 0.3781281E+01 Ellipticity 0.1256170E-01 Gb(Abramov) 0.1308290E+00 Vb(Abramov) -0.1607782E+00 Hb(Abramov) -0.2994921E-01 Ex_ueg -0.3503997E-01 Ec_ueg -0.5425489E-02 Delta_ex -0.3962769E-01 Delta_ec 0.1148413E-01 Delta_et -0.1434627E+00 Pxc 0.6458398E+01 Qxc -0.3450648E+01 3,-1 59 3 -1 0.508984 -0.308308 0.599287 Rho 0.1356616E+00 |GRAD(Rho)| 0.1301623E-15 GRAD(Rho)x -0.4472315E-16 GRAD(Rho)y -0.8375787E-16 GRAD(Rho)z 0.8903189E-16 Laplacian 0.7240314E+00 (-1/4)Del**2(Rho)) -0.1810078E+00 Diamond 0.1582207E+01 Metallicity 0.3408925E+01 Ellipticity 0.8914238E-02 Gb(Abramov) 0.2235123E+00 Vb(Abramov) -0.2660167E+00 Hb(Abramov) -0.4250442E-01 Ex_ueg -0.5148267E-01 Ec_ueg -0.7532069E-02 Delta_ex -0.7907906E-01 Delta_ec 0.2455763E-01 Delta_et -0.3334919E+00 Pxc 0.6835130E+01 Qxc -0.3220143E+01 3,-1 60 3 -1 0.444382 0.432399 -0.209306 Rho 0.1428000E+00 |GRAD(Rho)| 0.1239967E-11 GRAD(Rho)x -0.6665394E-12 GRAD(Rho)y -0.7198400E-12 GRAD(Rho)z 0.7583355E-12 Laplacian 0.7779016E+00 (-1/4)Del**2(Rho)) -0.1944754E+00 Diamond 0.1787687E+01 Metallicity 0.3455960E+01 Ellipticity 0.1726779E-01 Gb(Abramov) 0.2416668E+00 Vb(Abramov) -0.2888582E+00 Hb(Abramov) -0.4719139E-01 Ex_ueg -0.5512592E-01 Ec_ueg -0.7984213E-02 Delta_ex -0.8574771E-01 Delta_ec 0.2570782E-01 Delta_et -0.3521150E+00 Pxc 0.6904365E+01 Qxc -0.3335472E+01 3,-1 61 3 +1 0.735683 0.605840 1.899524 Rho 0.8502450E-02 |GRAD(Rho)| 0.9785716E-17 GRAD(Rho)x -0.8937375E-17 GRAD(Rho)y 0.3923960E-17 GRAD(Rho)z 0.6972140E-18 Laplacian 0.3331257E-01 (-1/4)Del**2(Rho)) -0.8328144E-02 Diamond 0.8334350E-03 Metallicity 0.7326757E+00 Ellipticity -0.1383133E+01 Gb(Abramov) 0.6569067E-02 Vb(Abramov) -0.4809991E-02 Hb(Abramov) 0.1759076E-02 Ex_ueg -0.1281673E-02 Ec_ueg -0.3006176E-03 Delta_ex -0.1497195E-02 Delta_ec 0.4325775E-03 Delta_et -0.2977485E-02 Pxc 0.4263466E+01 Qxc -0.3461103E+01 3,+1 62 3 +1 1.872453 1.897114 1.778415 Rho 0.1097118E-01 |GRAD(Rho)| 0.1052939E-12 GRAD(Rho)x 0.2473460E-13 GRAD(Rho)y 0.4543973E-13 GRAD(Rho)z -0.9170734E-13 Laplacian 0.5002647E-01 (-1/4)Del**2(Rho)) -0.1250662E-01 Diamond 0.1735596E-02 Metallicity 0.7461661E+00 Ellipticity -0.1302772E+01 Gb(Abramov) 0.9893080E-02 Vb(Abramov) -0.7279543E-02 Hb(Abramov) 0.2613537E-02 Ex_ueg -0.1800485E-02 Ec_ueg -0.4122858E-03 Delta_ex -0.2389632E-02 Delta_ec 0.6276831E-03 Delta_et -0.4621490E-02 Pxc 0.4367080E+01 Qxc -0.3807068E+01 3,+1 63 3 +1 0.537855 1.731200 0.661308 Rho 0.9109610E-02 |GRAD(Rho)| 0.3354116E-14 GRAD(Rho)x -0.2780980E-14 GRAD(Rho)y -0.1625297E-14 GRAD(Rho)z 0.9352301E-15 Laplacian 0.3546401E-01 (-1/4)Del**2(Rho)) -0.8866003E-02 Diamond 0.1025282E-02 Metallicity 0.7720728E+00 Ellipticity -0.1472187E+01 Gb(Abramov) 0.7051535E-02 Vb(Abramov) -0.5237068E-02 Hb(Abramov) 0.1814468E-02 Ex_ueg -0.1405135E-02 Ec_ueg -0.3278387E-03 Delta_ex -0.1643449E-02 Delta_ec 0.4980876E-03 Delta_et -0.3455832E-02 Pxc 0.4286056E+01 Qxc -0.3299518E+01 3,+1 64 3 +3 1.191210 1.212357 1.263739 Rho 0.4976433E-02 |GRAD(Rho)| 0.2423608E-14 GRAD(Rho)x -0.1361529E-14 GRAD(Rho)y -0.1122702E-14 GRAD(Rho)z -0.1661220E-14 Laplacian 0.1880730E-01 (-1/4)Del**2(Rho)) -0.4701824E-02 Diamond 0.1238500E-03 Metallicity 0.5314761E+00 Ellipticity -0.1559701E+00 Gb(Abramov) 0.3551034E-02 Vb(Abramov) -0.2400244E-02 Hb(Abramov) 0.1150790E-02 Ex_ueg -0.6274936E-03 Ec_ueg -0.1458988E-03 Delta_ex -0.6427224E-03 Delta_ec 0.7176943E-04 Delta_et -0.5997465E-03 Pxc 0.4300884E+01 Qxc -0.8955379E+01 3,+3 65 3 -1 1.450515 -2.605300 -0.393335 Rho 0.1538988E+00 |GRAD(Rho)| 0.2828180E-14 GRAD(Rho)x 0.2641171E-14 GRAD(Rho)y 0.9545045E-16 GRAD(Rho)z 0.1006831E-14 Laplacian 0.5995645E+00 (-1/4)Del**2(Rho)) -0.1498911E+00 Diamond 0.1262490E+01 Metallicity 0.5079676E+01 Ellipticity 0.9058520E-01 Gb(Abramov) 0.2268272E+00 Vb(Abramov) -0.3037632E+00 Hb(Abramov) -0.7693602E-01 Ex_ueg -0.6091142E-01 Ec_ueg -0.8693559E-02 Delta_ex -0.6488660E-01 Delta_ec 0.1527761E-01 Delta_et -0.2044793E+00 Pxc 0.7006500E+01 Qxc -0.4247169E+01 3,-1 66 3 +1 1.250799 -2.114853 1.418490 Rho 0.2778594E-01 |GRAD(Rho)| 0.7518752E-16 GRAD(Rho)x -0.9447994E-17 GRAD(Rho)y 0.7150005E-16 GRAD(Rho)z -0.2125186E-16 Laplacian 0.1024680E+00 (-1/4)Del**2(Rho)) -0.2561699E-01 Diamond 0.1418862E-01 Metallicity 0.1714221E+01 Ellipticity -0.3578527E+01 Gb(Abramov) 0.2439686E-01 Vb(Abramov) -0.2317673E-01 Hb(Abramov) 0.1220131E-02 Ex_ueg -0.6215630E-02 Ec_ueg -0.1229979E-02 Delta_ex -0.6432206E-02 Delta_ec 0.1517809E-02 Delta_et -0.1377939E-01 Pxc 0.5053442E+01 Qxc -0.4237823E+01 3,+1 67 3 -1 0.974738 -2.958275 2.212263 Rho 0.1827157E+00 |GRAD(Rho)| 0.1290414E-11 GRAD(Rho)x 0.6541388E-12 GRAD(Rho)y -0.7088905E-12 GRAD(Rho)z -0.8571725E-12 Laplacian 0.6878418E+00 (-1/4)Del**2(Rho)) -0.1719605E+00 Diamond 0.1780976E+01 Metallicity 0.5894103E+01 Ellipticity 0.6011114E-01 Gb(Abramov) 0.2835658E+00 Vb(Abramov) -0.3951711E+00 Hb(Abramov) -0.1116053E+00 Ex_ueg -0.7657487E-01 Ec_ueg -0.1056975E-01 Delta_ex -0.7769723E-01 Delta_ec 0.1678829E-01 Delta_et -0.2294890E+00 Pxc 0.7244720E+01 Qxc -0.4628061E+01 3,-1 68 3 -1 0.259284 -3.060964 3.545596 Rho 0.2424140E+00 |GRAD(Rho)| 0.1100135E-14 GRAD(Rho)x -0.9053088E-17 GRAD(Rho)y 0.7715183E-15 GRAD(Rho)z -0.7842034E-15 Laplacian 0.8956934E+00 (-1/4)Del**2(Rho)) -0.2239233E+00 Diamond 0.3178009E+01 Metallicity 0.7250756E+01 Ellipticity 0.6240699E-02 Gb(Abramov) 0.4198845E+00 Vb(Abramov) -0.6158456E+00 Hb(Abramov) -0.1959611E+00 Ex_ueg -0.1116337E+00 Ec_ueg -0.1460614E-01 Delta_ex -0.1083533E+00 Delta_ec 0.1946346E-01 Delta_et -0.2685085E+00 Pxc 0.7642926E+01 Qxc -0.5567011E+01 3,-1 69 3 +1 1.566776 -0.973224 2.362712 Rho 0.2615890E-01 |GRAD(Rho)| 0.2613293E-15 GRAD(Rho)x 0.3478056E-16 GRAD(Rho)y 0.2505006E-15 GRAD(Rho)z 0.6582370E-16 Laplacian 0.9561784E-01 (-1/4)Del**2(Rho)) -0.2390446E-01 Diamond 0.1173721E-01 Metallicity 0.1661270E+01 Ellipticity -0.2850696E+01 Gb(Abramov) 0.2255493E-01 Vb(Abramov) -0.2120541E-01 Hb(Abramov) 0.1349528E-02 Ex_ueg -0.5735146E-02 Ec_ueg -0.1147238E-02 Delta_ex -0.5858544E-02 Delta_ec 0.1335311E-02 Delta_et -0.1197513E-01 Pxc 0.4999088E+01 Qxc -0.4387400E+01 3,+1 70 3 -1 1.133141 -1.842021 3.294859 Rho 0.1966079E+00 |GRAD(Rho)| 0.1649326E-15 GRAD(Rho)x -0.7670730E-16 GRAD(Rho)y -0.1449849E-15 GRAD(Rho)z -0.1726592E-16 Laplacian 0.7307144E+00 (-1/4)Del**2(Rho)) -0.1826786E+00 Diamond 0.2060223E+01 Metallicity 0.6269034E+01 Ellipticity 0.4320311E-01 Gb(Abramov) 0.3126554E+00 Vb(Abramov) -0.4426323E+00 Hb(Abramov) -0.1299768E+00 Ex_ueg -0.8443447E-01 Ec_ueg -0.1149134E-01 Delta_ex -0.8404257E-01 Delta_ec 0.1741721E-01 Delta_et -0.2395662E+00 Pxc 0.7347661E+01 Qxc -0.4825259E+01 3,-1 71 3 -1 2.840064 -3.217483 -0.181118 Rho 0.2440473E+00 |GRAD(Rho)| 0.1280537E-13 GRAD(Rho)x -0.1199296E-13 GRAD(Rho)y 0.1773972E-14 GRAD(Rho)z -0.4123058E-14 Laplacian 0.9264985E+00 (-1/4)Del**2(Rho)) -0.2316246E+00 Diamond 0.3292949E+01 Metallicity 0.7088569E+01 Ellipticity 0.8049196E-02 Gb(Abramov) 0.4280643E+00 Vb(Abramov) -0.6245039E+00 Hb(Abramov) -0.1964396E+00 Ex_ueg -0.1126377E+00 Ec_ueg -0.1471934E-01 Delta_ex -0.1121677E+00 Delta_ec 0.1989668E-01 Delta_et -0.2736354E+00 Pxc 0.7652360E+01 Qxc -0.5637511E+01 3,-1 72 3 -1 3.034295 2.186318 -0.802295 Rho 0.6972284E-01 |GRAD(Rho)| 0.1070873E-15 GRAD(Rho)x 0.3767772E-16 GRAD(Rho)y 0.2395409E-16 GRAD(Rho)z 0.9733594E-16 Laplacian 0.2791876E+00 (-1/4)Del**2(Rho)) -0.6979690E-01 Diamond 0.2208808E+00 Metallicity 0.2915248E+01 Ellipticity 0.2129128E-01 Gb(Abramov) 0.8044381E-01 Vb(Abramov) -0.9109072E-01 Hb(Abramov) -0.1064691E-01 Ex_ueg -0.2119427E-01 Ec_ueg -0.3531063E-02 Delta_ex -0.2497013E-01 Delta_ec 0.8221617E-02 Delta_et -0.9427866E-01 Pxc 0.6002235E+01 Qxc -0.3037132E+01 3,-1 73 3 +1 2.846787 -0.073443 -0.001559 Rho 0.4260640E-02 |GRAD(Rho)| 0.8428565E-17 GRAD(Rho)x -0.8901919E-18 GRAD(Rho)y 0.5974216E-17 GRAD(Rho)z 0.5878521E-17 Laplacian 0.1683353E-01 (-1/4)Del**2(Rho)) -0.4208382E-02 Diamond 0.2575434E-03 Metallicity 0.4583841E+00 Ellipticity -0.1518541E+01 Gb(Abramov) 0.3127097E-02 Vb(Abramov) -0.2045812E-02 Hb(Abramov) 0.1081285E-02 Ex_ueg -0.5101347E-03 Ec_ueg -0.1152352E-03 Delta_ex -0.7439120E-03 Delta_ec 0.4088510E-03 Delta_et -0.2165779E-02 Pxc 0.4426899E+01 Qxc -0.1819518E+01 3,+1 74 3 +1 2.276665 1.388058 -1.098823 Rho 0.1925770E-01 |GRAD(Rho)| 0.2875271E-16 GRAD(Rho)x 0.2010238E-16 GRAD(Rho)y 0.1931188E-16 GRAD(Rho)z 0.7047266E-17 Laplacian 0.6448650E-01 (-1/4)Del**2(Rho)) -0.1612163E-01 Diamond 0.4830367E-02 Metallicity 0.1478490E+01 Ellipticity -0.2268967E+01 Gb(Abramov) 0.1472036E-01 Vb(Abramov) -0.1331910E-01 Hb(Abramov) 0.1401265E-02 Ex_ueg -0.3812334E-02 Ec_ueg -0.8041886E-03 Delta_ex -0.3579819E-02 Delta_ec 0.8029717E-03 Delta_et -0.6755961E-02 Pxc 0.4740597E+01 Qxc -0.4458213E+01 3,+1 75 3 -1 -2.973233 3.390650 0.224077 Rho 0.2437540E+00 |GRAD(Rho)| 0.3684928E-13 GRAD(Rho)x 0.3547098E-13 GRAD(Rho)y -0.8039684E-14 GRAD(Rho)z 0.5919690E-14 Laplacian 0.8952832E+00 (-1/4)Del**2(Rho)) -0.2238208E+00 Diamond 0.3205257E+01 Metallicity 0.7321033E+01 Ellipticity 0.2751470E-02 Gb(Abramov) 0.4223138E+00 Vb(Abramov) -0.6208067E+00 Hb(Abramov) -0.1984930E+00 Ex_ueg -0.1124572E+00 Ec_ueg -0.1469900E-01 Delta_ex -0.1084996E+00 Delta_ec 0.1949265E-01 Delta_et -0.2692684E+00 Pxc 0.7650671E+01 Qxc -0.5566182E+01 3,-1 76 3 -1 -1.714690 2.811556 -0.391195 Rho 0.1876135E+00 |GRAD(Rho)| 0.1191582E-12 GRAD(Rho)x -0.7168685E-13 GRAD(Rho)y -0.3206562E-14 GRAD(Rho)z 0.9512828E-13 Laplacian 0.7675678E+00 (-1/4)Del**2(Rho)) -0.1918920E+00 Diamond 0.2013348E+01 Metallicity 0.5519969E+01 Ellipticity 0.1351161E-01 Gb(Abramov) 0.3044676E+00 Vb(Abramov) -0.4170432E+00 Hb(Abramov) -0.1125756E+00 Ex_ueg -0.7932388E-01 Ec_ueg -0.1089342E-01 Delta_ex -0.8700041E-01 Delta_ec 0.1809931E-01 Delta_et -0.2465117E+00 Pxc 0.7281818E+01 Qxc -0.4806834E+01 3,-1 77 3 -1 -1.528670 1.846107 0.858377 Rho 0.4006679E-01 |GRAD(Rho)| 0.7887344E-14 GRAD(Rho)x -0.7162734E-14 GRAD(Rho)y -0.3294400E-14 GRAD(Rho)z -0.2288325E-15 Laplacian 0.1479622E+00 (-1/4)Del**2(Rho)) -0.3699055E-01 Diamond 0.5133754E-01 Metallicity 0.2184926E+01 Ellipticity 0.1145173E+00 Gb(Abramov) 0.3813063E-01 Vb(Abramov) -0.3927072E-01 Hb(Abramov) -0.1140083E-02 Ex_ueg -0.1012584E-01 Ec_ueg -0.1873649E-02 Delta_ex -0.1128245E-01 Delta_ec 0.3984771E-02 Delta_et -0.3956962E-01 Pxc 0.5404343E+01 Qxc -0.2831393E+01 3,-1 78 3 +1 -1.062608 2.199853 1.696732 Rho 0.2772876E-01 |GRAD(Rho)| 0.2893441E-15 GRAD(Rho)x 0.5103061E-16 GRAD(Rho)y -0.1742868E-15 GRAD(Rho)z 0.2252554E-15 Laplacian 0.1101145E+00 (-1/4)Del**2(Rho)) -0.2752861E-01 Diamond 0.1720250E-01 Metallicity 0.1589716E+01 Ellipticity -0.5258828E+01 Gb(Abramov) 0.2564619E-01 Vb(Abramov) -0.2376377E-01 Hb(Abramov) 0.1882424E-02 Ex_ueg -0.6198582E-02 Ec_ueg -0.1227061E-02 Delta_ex -0.7097336E-02 Delta_ec 0.1968585E-02 Delta_et -0.1780367E-01 Pxc 0.5051570E+01 Qxc -0.3605298E+01 3,+1 79 3 -1 -1.640268 0.963209 -3.596289 Rho 0.3374437E+00 |GRAD(Rho)| 0.1338597E-11 GRAD(Rho)x 0.8313726E-12 GRAD(Rho)y -0.8169540E-12 GRAD(Rho)z 0.6582154E-12 Laplacian -0.1705939E+01 (-1/4)Del**2(Rho)) 0.4264847E+00 Diamond 0.6269003E+01 Metallicity -0.6606710E+01 Ellipticity 0.2481250E-02 Gb(Abramov) 0.1852870E+00 Vb(Abramov) -0.7970586E+00 Hb(Abramov) -0.6117716E+00 Ex_ueg -0.1735082E+00 Ec_ueg -0.2143633E-01 Delta_ex 0.1737407E+00 Delta_ec 0.5901266E-01 Delta_et -0.1433553E+01 Pxc 0.8094120E+01 Qxc 0.2944125E+01 3,-1 80 3 -1 -0.404785 -2.045725 2.626551 Rho 0.1765370E+00 |GRAD(Rho)| 0.2510162E-15 GRAD(Rho)x 0.1858323E-15 GRAD(Rho)y 0.5952270E-16 GRAD(Rho)z -0.1579005E-15 Laplacian 0.7211887E+00 (-1/4)Del**2(Rho)) -0.1802972E+00 Diamond 0.1757382E+01 Metallicity 0.5308322E+01 Ellipticity 0.3358355E-01 Gb(Abramov) 0.2797107E+00 Vb(Abramov) -0.3791242E+00 Hb(Abramov) -0.9941352E-01 Ex_ueg -0.7314188E-01 Ec_ueg -0.1016339E-01 Delta_ex -0.8048802E-01 Delta_ec 0.1726950E-01 Delta_et -0.2337700E+00 Pxc 0.7196602E+01 Qxc -0.4660703E+01 3,-1 81 3 -1 0.796835 -1.613503 1.968592 Rho 0.4272882E-01 |GRAD(Rho)| 0.1002524E-12 GRAD(Rho)x 0.9144054E-13 GRAD(Rho)y 0.1986263E-13 GRAD(Rho)z -0.3598117E-13 Laplacian 0.1622707E+00 (-1/4)Del**2(Rho)) -0.4056768E-01 Diamond 0.6278439E-01 Metallicity 0.2217726E+01 Ellipticity 0.1930484E-01 Gb(Abramov) 0.4203979E-01 Vb(Abramov) -0.4351189E-01 Hb(Abramov) -0.1472106E-02 Ex_ueg -0.1103264E-01 Ec_ueg -0.2017079E-02 Delta_ex -0.1264757E-01 Delta_ec 0.4494047E-02 Delta_et -0.4540562E-01 Pxc 0.5469615E+01 Qxc -0.2814295E+01 3,-1 82 3 -1 1.842147 -2.956306 0.912081 Rho 0.1052449E+00 |GRAD(Rho)| 0.1429761E-12 GRAD(Rho)x 0.6617325E-13 GRAD(Rho)y 0.6432383E-13 GRAD(Rho)z -0.1092048E-12 Laplacian 0.4063934E+00 (-1/4)Del**2(Rho)) -0.1015984E+00 Diamond 0.5430749E+00 Metallicity 0.3978030E+01 Ellipticity 0.3360844E-02 Gb(Abramov) 0.1350925E+00 Vb(Abramov) -0.1685866E+00 Hb(Abramov) -0.3349410E-01 Ex_ueg -0.3669889E-01 Ec_ueg -0.5643848E-02 Delta_ex -0.4016786E-01 Delta_ec 0.1136109E-01 Delta_et -0.1427530E+00 Pxc 0.6502459E+01 Qxc -0.3535564E+01 3,-1 83 3 +1 1.674187 -0.527507 -0.482783 Rho 0.8913985E-02 |GRAD(Rho)| 0.8607384E-17 GRAD(Rho)x -0.1961411E-18 GRAD(Rho)y -0.8602149E-17 GRAD(Rho)z -0.2272166E-18 Laplacian 0.3572696E-01 (-1/4)Del**2(Rho)) -0.8931741E-02 Diamond 0.9773783E-03 Metallicity 0.7391574E+00 Ellipticity -0.1401769E+01 Gb(Abramov) 0.7054821E-02 Vb(Abramov) -0.5177901E-02 Hb(Abramov) 0.1876920E-02 Ex_ueg -0.1365047E-02 Ec_ueg -0.3190505E-03 Delta_ex -0.1635620E-02 Delta_ec 0.4823209E-03 Delta_et -0.3343542E-02 Pxc 0.4278467E+01 Qxc -0.3391145E+01 3,+1 84 3 -1 1.911404 0.632266 -1.600772 Rho 0.3169120E-01 |GRAD(Rho)| 0.7694004E-16 GRAD(Rho)x 0.1346571E-16 GRAD(Rho)y -0.7560060E-16 GRAD(Rho)z 0.4795106E-17 Laplacian 0.1139235E+00 (-1/4)Del**2(Rho)) -0.2848086E-01 Diamond 0.2861833E-01 Metallicity 0.1919690E+01 Ellipticity 0.1106172E+00 Gb(Abramov) 0.2809965E-01 Vb(Abramov) -0.2771843E-01 Hb(Abramov) 0.3812173E-03 Ex_ueg -0.7406901E-02 Ec_ueg -0.1431167E-02 Delta_ex -0.8182460E-02 Delta_ec 0.3058212E-02 Delta_et -0.2852732E-01 Pxc 0.5175429E+01 Qxc -0.2675570E+01 3,-1 85 3 +1 1.382668 0.977499 -2.067504 Rho 0.2526906E-01 |GRAD(Rho)| 0.1252969E-14 GRAD(Rho)x 0.9408612E-15 GRAD(Rho)y 0.1127345E-16 GRAD(Rho)z -0.8273960E-15 Laplacian 0.9583600E-01 (-1/4)Del**2(Rho)) -0.2395900E-01 Diamond 0.1336729E-01 Metallicity 0.1564587E+01 Ellipticity -0.9806596E+01 Gb(Abramov) 0.2222032E-01 Vb(Abramov) -0.2048165E-01 Hb(Abramov) 0.1738677E-02 Ex_ueg -0.5476510E-02 Ec_ueg -0.1102271E-02 Delta_ex -0.6046815E-02 Delta_ec 0.1749926E-02 Delta_et -0.1545965E-01 Pxc 0.4968390E+01 Qxc -0.3455469E+01 3,+1 86 3 -1 2.092217 0.720592 2.808416 Rho 0.1212561E+00 |GRAD(Rho)| 0.3996156E-13 GRAD(Rho)x 0.2665535E-13 GRAD(Rho)y -0.2803271E-13 GRAD(Rho)z -0.1002925E-13 Laplacian 0.5284362E+00 (-1/4)Del**2(Rho)) -0.1321090E+00 Diamond 0.8600544E+00 Metallicity 0.3873705E+01 Ellipticity 0.1878656E-01 Gb(Abramov) 0.1733646E+00 Vb(Abramov) -0.2146202E+00 Hb(Abramov) -0.4125556E-01 Ex_ueg -0.4432579E-01 Ec_ueg -0.6629770E-02 Delta_ex -0.5430419E-01 Delta_ec 0.1483893E-01 Delta_et -0.1922855E+00 Pxc 0.6685871E+01 Qxc -0.3659575E+01 3,-1 87 3 -1 2.195642 0.736777 -2.933976 Rho 0.1834284E+00 |GRAD(Rho)| 0.5187228E-15 GRAD(Rho)x 0.3855423E-15 GRAD(Rho)y -0.1772128E-15 GRAD(Rho)z 0.2983724E-15 Laplacian 0.7005449E+00 (-1/4)Del**2(Rho)) -0.1751362E+00 Diamond 0.1811413E+01 Metallicity 0.5824893E+01 Ellipticity 0.3764298E-01 Gb(Abramov) 0.2867825E+00 Vb(Abramov) -0.3984287E+00 Hb(Abramov) -0.1116462E+00 Ex_ueg -0.7697335E-01 Ec_ueg -0.1061676E-01 Delta_ex -0.7912625E-01 Delta_ec 0.1693182E-01 Delta_et -0.2310950E+00 Pxc 0.7250174E+01 Qxc -0.4673227E+01 3,-1 88 3 +1 2.344991 -0.967150 1.442641 Rho 0.3274805E-01 |GRAD(Rho)| 0.7604964E-16 GRAD(Rho)x 0.7340099E-16 GRAD(Rho)y -0.1943583E-16 GRAD(Rho)z 0.4253270E-17 Laplacian 0.1294383E+00 (-1/4)Del**2(Rho)) -0.3235957E-01 Diamond 0.1926711E-01 Metallicity 0.1784540E+01 Ellipticity -0.2159673E+01 Gb(Abramov) 0.3119753E-01 Vb(Abramov) -0.3003550E-01 Hb(Abramov) 0.1162032E-02 Ex_ueg -0.7738064E-02 Ec_ueg -0.1486207E-02 Delta_ex -0.8256643E-02 Delta_ec 0.1480647E-02 Delta_et -0.1394731E-01 Pxc 0.5206587E+01 Qxc -0.5576375E+01 3,+1 89 3 -1 3.021875 3.448827 0.108516 Rho 0.2399311E+00 |GRAD(Rho)| 0.1568849E-13 GRAD(Rho)x 0.1357763E-13 GRAD(Rho)y 0.2048058E-14 GRAD(Rho)z -0.7588304E-14 Laplacian 0.8795061E+00 (-1/4)Del**2(Rho)) -0.2198765E+00 Diamond 0.3095384E+01 Metallicity 0.7258585E+01 Ellipticity 0.2597499E-02 Gb(Abramov) 0.4125831E+00 Vb(Abramov) -0.6052896E+00 Hb(Abramov) -0.1927066E+00 Ex_ueg -0.1101118E+00 Ec_ueg -0.1443435E-01 Delta_ex -0.1061791E+00 Delta_ec 0.1929660E-01 Delta_et -0.2666971E+00 Pxc 0.7628454E+01 Qxc -0.5502479E+01 3,-1 90 3 -1 1.656454 1.813848 -0.427422 Rho 0.4318340E-01 |GRAD(Rho)| 0.6167881E-16 GRAD(Rho)x -0.2357441E-16 GRAD(Rho)y -0.5471854E-16 GRAD(Rho)z -0.1595005E-16 Laplacian 0.1607749E+00 (-1/4)Del**2(Rho)) -0.4019372E-01 Diamond 0.6356932E-01 Metallicity 0.2278189E+01 Ellipticity 0.6677092E-01 Gb(Abramov) 0.4205729E-01 Vb(Abramov) -0.4392086E-01 Hb(Abramov) -0.1863574E-02 Ex_ueg -0.1118942E-01 Ec_ueg -0.2041695E-02 Delta_ex -0.1258872E-01 Delta_ec 0.4495421E-02 Delta_et -0.4555335E-01 Pxc 0.5480455E+01 Qxc -0.2800344E+01 3,-1 91 3 -1 -2.987869 -0.317792 2.227552 Rho 0.2256564E+00 |GRAD(Rho)| 0.4957800E-15 GRAD(Rho)x -0.2647080E-15 GRAD(Rho)y 0.1150339E-15 GRAD(Rho)z 0.4031064E-15 Laplacian 0.8830894E+00 (-1/4)Del**2(Rho)) -0.2207724E+00 Diamond 0.2863323E+01 Metallicity 0.6526614E+01 Ellipticity 0.4879977E-02 Gb(Abramov) 0.3873309E+00 Vb(Abramov) -0.5538894E+00 Hb(Abramov) -0.1665585E+00 Ex_ueg -0.1014648E+00 Ec_ueg -0.1345322E-01 Delta_ex -0.1047855E+00 Delta_ec 0.1948422E-01 Delta_et -0.2676453E+00 Pxc 0.7542044E+01 Qxc -0.5377971E+01 3,-1 92 3 -1 -1.753279 -0.702492 0.534096 Rho 0.6825493E-01 |GRAD(Rho)| 0.1898488E-15 GRAD(Rho)x 0.1176088E-15 GRAD(Rho)y -0.3233294E-16 GRAD(Rho)z -0.1454830E-15 Laplacian 0.2709083E+00 (-1/4)Del**2(Rho)) -0.6772707E-01 Diamond 0.2052448E+00 Metallicity 0.2899663E+01 Ellipticity 0.3983023E-01 Gb(Abramov) 0.7788233E-01 Vb(Abramov) -0.8803759E-01 Hb(Abramov) -0.1015526E-01 Ex_ueg -0.2060142E-01 Ec_ueg -0.3446364E-02 Delta_ex -0.2401235E-01 Delta_ec 0.7828070E-02 Delta_et -0.8920656E-01 Pxc 0.5977725E+01 Qxc -0.3067467E+01 3,-1 93 3 -1 -2.872261 0.388508 0.918104 Rho 0.9867924E-01 |GRAD(Rho)| 0.2865261E-15 GRAD(Rho)x 0.7375963E-16 GRAD(Rho)y -0.2147127E-15 GRAD(Rho)z 0.1748005E-15 Laplacian 0.4056957E+00 (-1/4)Del**2(Rho)) -0.1014239E+00 Diamond 0.5204066E+00 Metallicity 0.3579226E+01 Ellipticity 0.2618712E-01 Gb(Abramov) 0.1281191E+00 Vb(Abramov) -0.1548144E+00 Hb(Abramov) -0.2669521E-01 Ex_ueg -0.3367850E-01 Ec_ueg -0.5245115E-02 Delta_ex -0.3982949E-01 Delta_ec 0.1208772E-01 Delta_et -0.1506427E+00 Pxc 0.6420928E+01 Qxc -0.3295038E+01 3,-1 94 3 -1 -1.880725 3.092765 1.222475 Rho 0.1830302E+00 |GRAD(Rho)| 0.3188876E-15 GRAD(Rho)x -0.1299416E-15 GRAD(Rho)y -0.1421931E-15 GRAD(Rho)z 0.2541370E-15 Laplacian 0.6892317E+00 (-1/4)Del**2(Rho)) -0.1723079E+00 Diamond 0.1781697E+01 Metallicity 0.5899099E+01 Ellipticity 0.6067184E-01 Gb(Abramov) 0.2842822E+00 Vb(Abramov) -0.3962565E+00 Hb(Abramov) -0.1119743E+00 Ex_ueg -0.7675062E-01 Ec_ueg -0.1059049E-01 Delta_ex -0.7783775E-01 Delta_ec 0.1672503E-01 Delta_et -0.2283954E+00 Pxc 0.7247129E+01 Qxc -0.4653968E+01 3,-1 95 3 -1 -0.404854 -1.737433 -0.548389 Rho 0.5427208E-01 |GRAD(Rho)| 0.2066487E-16 GRAD(Rho)x -0.4442489E-17 GRAD(Rho)y -0.1004588E-16 GRAD(Rho)z -0.1750375E-16 Laplacian 0.1263568E+00 (-1/4)Del**2(Rho)) -0.3158920E-01 Diamond 0.1140406E+00 Metallicity 0.4242697E+01 Ellipticity 0.3835750E-01 Gb(Abramov) 0.4339670E-01 Vb(Abramov) -0.5520420E-01 Hb(Abramov) -0.1180750E-01 Ex_ueg -0.1517587E-01 Ec_ueg -0.2652345E-02 Delta_ex -0.1225788E-01 Delta_ec 0.6689853E-02 Delta_et -0.7310714E-01 Pxc 0.5721682E+01 Qxc -0.1832309E+01 3,-1 96 3 -1 0.266885 3.250190 3.455646 Rho 0.2355264E+00 |GRAD(Rho)| 0.1011551E-14 GRAD(Rho)x -0.3709869E-15 GRAD(Rho)y -0.6084543E-15 GRAD(Rho)z -0.7179045E-15 Laplacian 0.8733028E+00 (-1/4)Del**2(Rho)) -0.2183257E+00 Diamond 0.3006283E+01 Metallicity 0.7087849E+01 Ellipticity 0.1875658E-01 Gb(Abramov) 0.4034604E+00 Vb(Abramov) -0.5885951E+00 Hb(Abramov) -0.1851347E+00 Ex_ueg -0.1074248E+00 Ec_ueg -0.1413042E-01 Delta_ex -0.1049241E+00 Delta_ec 0.1927097E-01 Delta_et -0.2661992E+00 Pxc 0.7602381E+01 Qxc -0.5444669E+01 3,-1 97 3 -1 0.839838 2.802249 -2.038242 Rho 0.1072241E+00 |GRAD(Rho)| 0.2100185E-13 GRAD(Rho)x -0.1134576E-13 GRAD(Rho)y -0.1226765E-13 GRAD(Rho)z -0.1272228E-13 Laplacian 0.4440358E+00 (-1/4)Del**2(Rho)) -0.1110090E+00 Diamond 0.6213794E+00 Metallicity 0.3755626E+01 Ellipticity 0.2197523E-01 Gb(Abramov) 0.1434907E+00 Vb(Abramov) -0.1759724E+00 Hb(Abramov) -0.3248170E-01 Ex_ueg -0.3762197E-01 Ec_ueg -0.5764701E-02 Delta_ex -0.4430658E-01 Delta_ec 0.1276617E-01 Delta_et -0.1615341E+00 Pxc 0.6526265E+01 Qxc -0.3470625E+01 3,-1 98 3 -1 0.572671 2.803325 2.036670 Rho 0.6804028E-01 |GRAD(Rho)| 0.2763574E-15 GRAD(Rho)x 0.3469870E-16 GRAD(Rho)y -0.6071786E-16 GRAD(Rho)z 0.2673626E-15 Laplacian 0.2845659E+00 (-1/4)Del**2(Rho)) -0.7114148E-01 Diamond 0.2215157E+00 Metallicity 0.2746042E+01 Ellipticity 0.1307172E-01 Gb(Abramov) 0.7998723E-01 Vb(Abramov) -0.8883298E-01 Hb(Abramov) -0.8845752E-02 Ex_ueg -0.2051508E-01 Ec_ueg -0.3433999E-02 Delta_ex -0.2539801E-01 Delta_ec 0.8572238E-02 Delta_et -0.9782609E-01 Pxc 0.5974108E+01 Qxc -0.2962822E+01 3,-1 99 3 +1 1.101249 2.110821 -1.324066 Rho 0.2899729E-01 |GRAD(Rho)| 0.2551266E-15 GRAD(Rho)x -0.7731013E-16 GRAD(Rho)y 0.1672586E-15 GRAD(Rho)z -0.1764575E-15 Laplacian 0.1113599E+00 (-1/4)Del**2(Rho)) -0.2783998E-01 Diamond 0.1735338E-01 Metallicity 0.1693609E+01 Ellipticity -0.4713074E+01 Gb(Abramov) 0.2641833E-01 Vb(Abramov) -0.2499668E-01 Hb(Abramov) 0.1421652E-02 Ex_ueg -0.6579531E-02 Ec_ueg -0.1292003E-02 Delta_ex -0.7161538E-02 Delta_ec 0.1808112E-02 Delta_et -0.1655233E-01 Pxc 0.5092504E+01 Qxc -0.3960782E+01 3,+1 100 3 -1 2.214321 -0.696080 3.060576 Rho 0.8168532E-01 |GRAD(Rho)| 0.2233992E-15 GRAD(Rho)x -0.8988375E-16 GRAD(Rho)y -0.1981379E-15 GRAD(Rho)z 0.5068984E-16 Laplacian 0.3446955E+00 (-1/4)Del**2(Rho)) -0.8617386E-01 Diamond 0.3505450E+00 Metallicity 0.3074334E+01 Ellipticity 0.2443283E-01 Gb(Abramov) 0.1016038E+00 Vb(Abramov) -0.1170337E+00 Hb(Abramov) -0.1542991E-01 Ex_ueg -0.2617643E-01 Ec_ueg -0.4229695E-02 Delta_ex -0.3239866E-01 Delta_ec 0.1063022E-01 Delta_et -0.1270522E+00 Pxc 0.6188728E+01 Qxc -0.3047789E+01 3,-1 101 3 -1 1.921303 -0.404507 1.740813 Rho 0.5963386E-01 |GRAD(Rho)| 0.9495939E-15 GRAD(Rho)x 0.7036608E-15 GRAD(Rho)y -0.6193217E-15 GRAD(Rho)z -0.1517587E-15 Laplacian 0.2504145E+00 (-1/4)Del**2(Rho)) -0.6260364E-01 Diamond 0.1673034E+00 Metallicity 0.2504812E+01 Ellipticity 0.1093122E-01 Gb(Abramov) 0.6787082E-01 Vb(Abramov) -0.7313800E-01 Hb(Abramov) -0.5267181E-02 Ex_ueg -0.1720715E-01 Ec_ueg -0.2953937E-02 Delta_ex -0.2175797E-01 Delta_ec 0.7816525E-02 Delta_et -0.8641113E-01 Pxc 0.5825159E+01 Qxc -0.2783585E+01 3,-1 102 3 -1 2.870990 -0.486983 -1.834343 Rho 0.1623573E+00 |GRAD(Rho)| 0.9443631E-12 GRAD(Rho)x -0.5405094E-13 GRAD(Rho)y -0.7729475E-12 GRAD(Rho)z 0.5398632E-12 Laplacian 0.6939675E+00 (-1/4)Del**2(Rho)) -0.1734919E+00 Diamond 0.1536380E+01 Metallicity 0.4797999E+01 Ellipticity 0.2540136E-01 Gb(Abramov) 0.2543969E+00 Vb(Abramov) -0.3353019E+00 Hb(Abramov) -0.8090503E-01 Ex_ueg -0.6541550E-01 Ec_ueg -0.9239192E-02 Delta_ex -0.7590618E-01 Delta_ec 0.1709712E-01 Delta_et -0.2295673E+00 Pxc 0.7080218E+01 Qxc -0.4439705E+01 3,-1 103 3 -1 2.980384 0.720354 1.681089 Rho 0.1385796E+00 |GRAD(Rho)| 0.7605559E-13 GRAD(Rho)x 0.5014271E-13 GRAD(Rho)y -0.1443274E-13 GRAD(Rho)z -0.5533405E-13 Laplacian 0.5928030E+00 (-1/4)Del**2(Rho)) -0.1482008E+00 Diamond 0.1120754E+01 Metallicity 0.4313884E+01 Ellipticity 0.1664647E-01 Gb(Abramov) 0.2053540E+00 Vb(Abramov) -0.2625072E+00 Hb(Abramov) -0.5715323E-01 Ex_ueg -0.5296443E-01 Ec_ueg -0.7716504E-02 Delta_ex -0.6275551E-01 Delta_ec 0.1589841E-01 Delta_et -0.2103640E+00 Pxc 0.6863786E+01 Qxc -0.3947282E+01 3,-1 104 3 -1 0.510218 1.550978 -1.650728 Rho 0.5552062E-01 |GRAD(Rho)| 0.4286096E-16 GRAD(Rho)x -0.3335192E-16 GRAD(Rho)y -0.2506794E-16 GRAD(Rho)z -0.9813724E-17 Laplacian 0.2288048E+00 (-1/4)Del**2(Rho)) -0.5720120E-01 Diamond 0.1396194E+00 Metallicity 0.2433540E+01 Ellipticity 0.1150764E-01 Gb(Abramov) 0.6133437E-01 Vb(Abramov) -0.6546754E-01 Hb(Abramov) -0.4133170E-02 Ex_ueg -0.1564315E-01 Ec_ueg -0.2722231E-02 Delta_ex -0.1955925E-01 Delta_ec 0.7205855E-02 Delta_et -0.7822208E-01 Pxc 0.5746443E+01 Qxc -0.2714355E+01 3,-1 105 3 -1 -1.787777 -1.139888 1.947344 Rho 0.1018420E+00 |GRAD(Rho)| 0.3140387E-15 GRAD(Rho)x -0.1214645E-15 GRAD(Rho)y 0.1868216E-15 GRAD(Rho)z -0.2212789E-15 Laplacian 0.4447035E+00 (-1/4)Del**2(Rho)) -0.1111759E+00 Diamond 0.5939721E+00 Metallicity 0.3441553E+01 Ellipticity 0.1744308E-01 Gb(Abramov) 0.1378869E+00 Vb(Abramov) -0.1645979E+00 Hb(Abramov) -0.2671099E-01 Ex_ueg -0.3512539E-01 Ec_ueg -0.5436771E-02 Delta_ex -0.4399932E-01 Delta_ec 0.1320215E-01 Delta_et -0.1656630E+00 Pxc 0.6460709E+01 Qxc -0.3332739E+01 3,-1 106 3 -1 -0.597446 2.059178 3.609554 Rho 0.2368313E+00 |GRAD(Rho)| 0.4040961E-15 GRAD(Rho)x 0.2371150E-15 GRAD(Rho)y 0.1799776E-15 GRAD(Rho)z -0.2732732E-15 Laplacian 0.8952355E+00 (-1/4)Del**2(Rho)) -0.2238089E+00 Diamond 0.3087412E+01 Metallicity 0.6978162E+01 Ellipticity 0.1707779E-01 Gb(Abramov) 0.4095017E+00 Vb(Abramov) -0.5951945E+00 Hb(Abramov) -0.1856928E+00 Ex_ueg -0.1082191E+00 Ec_ueg -0.1422035E-01 Delta_ex -0.1076335E+00 Delta_ec 0.1957829E-01 Delta_et -0.2698659E+00 Pxc 0.7610159E+01 Qxc -0.5497593E+01 3,-1 107 3 -1 -0.605999 2.563938 -1.766260 Rho 0.9787752E-01 |GRAD(Rho)| 0.1584595E-13 GRAD(Rho)x 0.4604227E-14 GRAD(Rho)y -0.5400519E-14 GRAD(Rho)z 0.1416791E-13 Laplacian 0.4366546E+00 (-1/4)Del**2(Rho)) -0.1091637E+00 Diamond 0.5633672E+00 Metallicity 0.3280550E+01 Ellipticity 0.4177279E-01 Gb(Abramov) 0.1324619E+00 Vb(Abramov) -0.1557602E+00 Hb(Abramov) -0.2329826E-01 Ex_ueg -0.3331417E-01 Ec_ueg -0.5196660E-02 Delta_ex -0.4294279E-01 Delta_ec 0.1330733E-01 Delta_et -0.1658616E+00 Pxc 0.6410689E+01 Qxc -0.3227003E+01 3,-1 108 3 -1 -0.415271 -0.331186 0.004857 Rho 0.1519398E+00 |GRAD(Rho)| 0.1715218E-15 GRAD(Rho)x -0.1552988E-15 GRAD(Rho)y -0.7279728E-16 GRAD(Rho)z -0.1601623E-17 Laplacian 0.8334001E+00 (-1/4)Del**2(Rho)) -0.2083500E+00 Diamond 0.2007465E+01 Metallicity 0.3577220E+01 Ellipticity 0.2345022E-01 Gb(Abramov) 0.2631190E+00 Vb(Abramov) -0.3178880E+00 Hb(Abramov) -0.5476898E-01 Ex_ueg -0.5987983E-01 Ec_ueg -0.8567807E-02 Delta_ex -0.9264506E-01 Delta_ec 0.2618827E-01 Delta_et -0.3612462E+00 Pxc 0.6988934E+01 Qxc -0.3537655E+01 3,-1 109 3 -1 3.316686 1.068575 -1.919091 Rho 0.2113346E+00 |GRAD(Rho)| 0.8403219E-15 GRAD(Rho)x 0.2463849E-15 GRAD(Rho)y 0.6046596E-15 GRAD(Rho)z 0.5289822E-15 Laplacian 0.7814338E+00 (-1/4)Del**2(Rho)) -0.1953584E+00 Diamond 0.2403590E+01 Metallicity 0.6612089E+01 Ellipticity 0.5170759E-01 Gb(Abramov) 0.3455269E+00 Vb(Abramov) -0.4956953E+00 Hb(Abramov) -0.1501684E+00 Ex_ueg -0.9297066E-01 Ec_ueg -0.1248011E-01 Delta_ex -0.9155226E-01 Delta_ec 0.1826734E-01 Delta_et -0.2527656E+00 Pxc 0.7449506E+01 Qxc -0.5011800E+01 3,-1 110 3 -1 -3.118216 -1.181476 0.986864 Rho 0.1444293E+00 |GRAD(Rho)| 0.6081625E-15 GRAD(Rho)x 0.2192257E-15 GRAD(Rho)y 0.5371138E-15 GRAD(Rho)z 0.1825119E-15 Laplacian 0.5653313E+00 (-1/4)Del**2(Rho)) -0.1413328E+00 Diamond 0.1149022E+01 Metallicity 0.4846212E+01 Ellipticity 0.1214997E+00 Gb(Abramov) 0.2083767E+00 Vb(Abramov) -0.2754205E+00 Hb(Abramov) -0.6704386E-01 Ex_ueg -0.5596616E-01 Ec_ueg -0.8087869E-02 Delta_ex -0.6071928E-01 Delta_ec 0.1549402E-01 Delta_et -0.2073642E+00 Pxc 0.6919766E+01 Qxc -0.3918885E+01 3,-1 111 3 +3 -0.025581 2.283625 0.117491 Rho 0.5063948E-02 |GRAD(Rho)| 0.3159051E-17 GRAD(Rho)x -0.1764644E-17 GRAD(Rho)y -0.1581569E-20 GRAD(Rho)z 0.2620236E-17 Laplacian 0.2048544E-01 (-1/4)Del**2(Rho)) -0.5121360E-02 Diamond 0.1835374E-03 Metallicity 0.5023232E+00 Ellipticity -0.3447211E+00 Gb(Abramov) 0.3843003E-02 Vb(Abramov) -0.2564646E-02 Hb(Abramov) 0.1278357E-02 Ex_ueg -0.6422498E-03 Ec_ueg -0.1496658E-03 Delta_ex -0.7449238E-03 Delta_ec 0.1521288E-03 Delta_et -0.1028360E-02 Pxc 0.4291227E+01 Qxc -0.4896664E+01 3,+3 112 3 -1 0.781512 1.859996 3.068230 Rho 0.1603324E+00 |GRAD(Rho)| 0.2254328E-15 GRAD(Rho)x 0.1751529E-15 GRAD(Rho)y -0.1375310E-15 GRAD(Rho)z 0.3502312E-16 Laplacian 0.6562199E+00 (-1/4)Del**2(Rho)) -0.1640550E+00 Diamond 0.1446900E+01 Metallicity 0.4968963E+01 Ellipticity 0.9618191E-02 Gb(Abramov) 0.2452338E+00 Vb(Abramov) -0.3264127E+00 Hb(Abramov) -0.8117884E-01 Ex_ueg -0.6432996E-01 Ec_ueg -0.9108181E-02 Delta_ex -0.7169794E-01 Delta_ec 0.1647650E-01 Delta_et -0.2215511E+00 Pxc 0.7062877E+01 Qxc -0.4351528E+01 3,-1 113 3 -1 2.795769 1.985342 0.531934 Rho 0.1408024E+00 |GRAD(Rho)| 0.9786566E-13 GRAD(Rho)x -0.3050887E-13 GRAD(Rho)y 0.7972006E-13 GRAD(Rho)z -0.4787075E-13 Laplacian 0.5729865E+00 (-1/4)Del**2(Rho)) -0.1432466E+00 Diamond 0.1081863E+01 Metallicity 0.4583025E+01 Ellipticity 0.2453954E-01 Gb(Abramov) 0.2049149E+00 Vb(Abramov) -0.2665832E+00 Hb(Abramov) -0.6166827E-01 Ex_ueg -0.5410016E-01 Ec_ueg -0.7857361E-02 Delta_ex -0.6064928E-01 Delta_ec 0.1487635E-01 Delta_et -0.1964630E+00 Pxc 0.6885283E+01 Qxc -0.4076894E+01 3,-1 114 3 -1 -0.614487 1.493943 -2.807089 Rho 0.1347846E+00 |GRAD(Rho)| 0.4124790E-13 GRAD(Rho)x 0.2560118E-13 GRAD(Rho)y 0.2943820E-13 GRAD(Rho)z 0.1339255E-13 Laplacian 0.5416709E+00 (-1/4)Del**2(Rho)) -0.1354177E+00 Diamond 0.1004983E+01 Metallicity 0.4507595E+01 Ellipticity 0.1100776E+00 Gb(Abramov) 0.1920132E+00 Vb(Abramov) -0.2486087E+00 Hb(Abramov) -0.5659547E-01 Ex_ueg -0.5103940E-01 Ec_ueg -0.7476745E-02 Delta_ex -0.5712687E-01 Delta_ec 0.1492085E-01 Delta_et -0.1971061E+00 Pxc 0.6826419E+01 Qxc -0.3828661E+01 3,-1 115 3 -1 -0.409585 1.705984 2.128873 Rho 0.5234662E-01 |GRAD(Rho)| 0.7220748E-15 GRAD(Rho)x -0.2116471E-15 GRAD(Rho)y -0.5193815E-15 GRAD(Rho)z -0.4547970E-15 Laplacian 0.2010078E+00 (-1/4)Del**2(Rho)) -0.5025195E-01 Diamond 0.1092504E+00 Metallicity 0.2511200E+01 Ellipticity 0.1708877E-01 Gb(Abramov) 0.5453341E-01 Vb(Abramov) -0.5881488E-01 Hb(Abramov) -0.4281464E-02 Ex_ueg -0.1446227E-01 Ec_ueg -0.2544991E-02 Delta_ex -0.1677032E-01 Delta_ec 0.6044964E-02 Delta_et -0.6452681E-01 Pxc 0.5682642E+01 Qxc -0.2774263E+01 3,-1 116 3 -1 -0.096785 2.859091 -3.252518 Rho 0.2257030E+00 |GRAD(Rho)| 0.2472999E-10 GRAD(Rho)x -0.4394180E-11 GRAD(Rho)y 0.1619779E-10 GRAD(Rho)z -0.1816302E-10 Laplacian 0.8621367E+00 (-1/4)Del**2(Rho)) -0.2155342E+00 Diamond 0.2814979E+01 Metallicity 0.6687531E+01 Ellipticity 0.9871304E-02 Gb(Abramov) 0.3839214E+00 Vb(Abramov) -0.5523086E+00 Hb(Abramov) -0.1683872E+00 Ex_ueg -0.1014927E+00 Ec_ueg -0.1345640E-01 Delta_ex -0.1024140E+00 Delta_ec 0.1921571E-01 Delta_et -0.2647703E+00 Pxc 0.7542335E+01 Qxc -0.5329702E+01 3,-1 117 3 -1 1.701716 -1.621233 0.603437 Rho 0.6516836E-01 |GRAD(Rho)| 0.2815764E-15 GRAD(Rho)x -0.1202465E-15 GRAD(Rho)y 0.2093561E-15 GRAD(Rho)z 0.1449002E-15 Laplacian 0.2579637E+00 (-1/4)Del**2(Rho)) -0.6449093E-01 Diamond 0.1805701E+00 Metallicity 0.2819135E+01 Ellipticity 0.2720724E-01 Gb(Abramov) 0.7329539E-01 Vb(Abramov) -0.8209986E-01 Hb(Abramov) -0.8804465E-02 Ex_ueg -0.1936872E-01 Ec_ueg -0.3269057E-02 Delta_ex -0.2250407E-01 Delta_ec 0.7297598E-02 Delta_et -0.8213276E-01 Pxc 0.5924864E+01 Qxc -0.3083764E+01 3,-1 118 3 -1 0.868840 1.625441 -2.985469 Rho 0.9859376E-01 |GRAD(Rho)| 0.3179657E-15 GRAD(Rho)x -0.2617806E-15 GRAD(Rho)y 0.1447613E-15 GRAD(Rho)z 0.1077832E-15 Laplacian 0.4078456E+00 (-1/4)Del**2(Rho)) -0.1019614E+00 Diamond 0.5231647E+00 Metallicity 0.3555219E+01 Ellipticity 0.1735647E-01 Gb(Abramov) 0.1283901E+00 Vb(Abramov) -0.1548189E+00 Hb(Abramov) -0.2642873E-01 Ex_ueg -0.3363961E-01 Ec_ueg -0.5239946E-02 Delta_ex -0.4004216E-01 Delta_ec 0.1217106E-01 Delta_et -0.1516728E+00 Pxc 0.6419839E+01 Qxc -0.3289950E+01 3,-1 119 3 -1 2.926789 -2.004935 0.759247 Rho 0.1671317E+00 |GRAD(Rho)| 0.4720758E-13 GRAD(Rho)x 0.3839100E-13 GRAD(Rho)y -0.2580100E-13 GRAD(Rho)z -0.9433697E-14 Laplacian 0.6414316E+00 (-1/4)Del**2(Rho)) -0.1603579E+00 Diamond 0.1476992E+01 Metallicity 0.5447878E+01 Ellipticity 0.5598808E-01 Gb(Abramov) 0.2525070E+00 Vb(Abramov) -0.3446560E+00 Hb(Abramov) -0.9214907E-01 Ex_ueg -0.6799287E-01 Ec_ueg -0.9549060E-02 Delta_ex -0.7072570E-01 Delta_ec 0.1578761E-01 Delta_et -0.2129978E+00 Pxc 0.7120373E+01 Qxc -0.4479824E+01 3,-1 120 3 -1 3.135250 -0.836963 1.852157 Rho 0.9737407E-01 |GRAD(Rho)| 0.2220201E-12 GRAD(Rho)x 0.6831903E-13 GRAD(Rho)y -0.1754952E-12 GRAD(Rho)z -0.1175876E-12 Laplacian 0.3907479E+00 (-1/4)Del**2(Rho)) -0.9768698E-01 Diamond 0.4887464E+00 Metallicity 0.3634590E+01 Ellipticity 0.9374327E-02 Gb(Abramov) 0.1243000E+00 Vb(Abramov) -0.1509130E+00 Hb(Abramov) -0.2661302E-01 Ex_ueg -0.3308589E-01 Ec_ueg -0.5166259E-02 Delta_ex -0.3816577E-01 Delta_ec 0.1153323E-01 Delta_et -0.1431744E+00 Pxc 0.6404226E+01 Qxc -0.3309202E+01 3,-1 121 3 -1 3.550918 0.124199 3.012912 Rho 0.2207811E+00 |GRAD(Rho)| 0.5662703E-15 GRAD(Rho)x -0.4268504E-15 GRAD(Rho)y -0.4487242E-16 GRAD(Rho)z -0.3693877E-15 Laplacian 0.8402094E+00 (-1/4)Del**2(Rho)) -0.2100524E+00 Diamond 0.2660123E+01 Metallicity 0.6614476E+01 Ellipticity 0.4457936E-02 Gb(Abramov) 0.3715993E+00 Vb(Abramov) -0.5331462E+00 Hb(Abramov) -0.1615469E+00 Ex_ueg -0.9855248E-01 Ec_ueg -0.1312069E-01 Delta_ex -0.9917194E-01 Delta_ec 0.1872469E-01 Delta_et -0.2572380E+00 Pxc 0.7511226E+01 Qxc -0.5296320E+01 3,-1 122 3 -1 3.573780 0.103276 -3.051684 Rho 0.2449318E+00 |GRAD(Rho)| 0.3404995E-12 GRAD(Rho)x -0.2335018E-12 GRAD(Rho)y 0.8519509E-13 GRAD(Rho)z 0.2327200E-12 Laplacian 0.8901074E+00 (-1/4)Del**2(Rho)) -0.2225269E+00 Diamond 0.3214826E+01 Metallicity 0.7422999E+01 Ellipticity 0.1113242E-02 Gb(Abramov) 0.4236540E+00 Vb(Abramov) -0.6247812E+00 Hb(Abramov) -0.2011272E+00 Ex_ueg -0.1131823E+00 Ec_ueg -0.1478070E-01 Delta_ex -0.1080583E+00 Delta_ec 0.1944024E-01 Delta_et -0.2689805E+00 Pxc 0.7657440E+01 Qxc -0.5558483E+01 3,-1 123 3 -1 2.594817 -1.792699 -0.669350 Rho 0.1287937E+00 |GRAD(Rho)| 0.2275214E-15 GRAD(Rho)x 0.4159948E-16 GRAD(Rho)y 0.1763048E-15 GRAD(Rho)z -0.1376666E-15 Laplacian 0.5478447E+00 (-1/4)Del**2(Rho)) -0.1369612E+00 Diamond 0.9426834E+00 Metallicity 0.4131552E+01 Ellipticity 0.2994252E-01 Gb(Abramov) 0.1856178E+00 Vb(Abramov) -0.2342745E+00 Hb(Abramov) -0.4865665E-01 Ex_ueg -0.4803721E-01 Ec_ueg -0.7100163E-02 Delta_ex -0.5691410E-01 Delta_ec 0.1482252E-01 Delta_et -0.1935375E+00 Pxc 0.6765648E+01 Qxc -0.3839704E+01 3,-1 124 3 -1 0.073885 -2.290536 -0.714251 Rho 0.2918775E+00 |GRAD(Rho)| 0.3660614E-12 GRAD(Rho)x 0.3322637E-12 GRAD(Rho)y -0.1900084E-13 GRAD(Rho)z 0.1524492E-12 Laplacian -0.1410751E+01 (-1/4)Del**2(Rho)) 0.3526877E+00 Diamond 0.4642046E+01 Metallicity -0.6273317E+01 Ellipticity 0.2480476E-02 Gb(Abramov) 0.1336285E+00 Vb(Abramov) -0.6199447E+00 Hb(Abramov) -0.4863162E+00 Ex_ueg -0.1429945E+00 Ec_ueg -0.1809897E-01 Delta_ex 0.1345529E+00 Delta_ec 0.5090763E-01 Delta_et -0.1157760E+01 Pxc 0.7900694E+01 Qxc 0.2643080E+01 3,-1 125 3 -1 1.699964 2.941811 0.627297 Rho 0.2030224E+00 |GRAD(Rho)| 0.2466322E-15 GRAD(Rho)x -0.1109681E-15 GRAD(Rho)y 0.1385068E-16 GRAD(Rho)z 0.2198220E-15 Laplacian 0.8151454E+00 (-1/4)Del**2(Rho)) -0.2037863E+00 Diamond 0.2347631E+01 Metallicity 0.5928587E+01 Ellipticity 0.1709751E-01 Gb(Abramov) 0.3372184E+00 Vb(Abramov) -0.4706505E+00 Hb(Abramov) -0.1334321E+00 Ex_ueg -0.8812725E-01 Ec_ueg -0.1192053E-01 Delta_ex -0.9424994E-01 Delta_ec 0.1877326E-01 Delta_et -0.2572326E+00 Pxc 0.7392898E+01 Qxc -0.5020434E+01 3,-1 126 3 -1 -2.797512 1.904452 0.432227 Rho 0.1838292E+00 |GRAD(Rho)| 0.3929073E-15 GRAD(Rho)x -0.3918578E-15 GRAD(Rho)y -0.2661716E-16 GRAD(Rho)z 0.1073191E-16 Laplacian 0.6947169E+00 (-1/4)Del**2(Rho)) -0.1736792E+00 Diamond 0.1803557E+01 Metallicity 0.5895165E+01 Ellipticity 0.5585887E-01 Gb(Abramov) 0.2864308E+00 Vb(Abramov) -0.3991823E+00 Hb(Abramov) -0.1127515E+00 Ex_ueg -0.7719768E-01 Ec_ueg -0.1064321E-01 Delta_ex -0.7853016E-01 Delta_ec 0.1681516E-01 Delta_et -0.2296575E+00 Pxc 0.7253233E+01 Qxc -0.4670201E+01 3,-1 127 3 -1 1.924622 3.047286 -0.867972 Rho 0.1638932E+00 |GRAD(Rho)| 0.1248196E-13 GRAD(Rho)x -0.9945644E-14 GRAD(Rho)y 0.7056177E-14 GRAD(Rho)z 0.2663451E-14 Laplacian 0.6179628E+00 (-1/4)Del**2(Rho)) -0.1544907E+00 Diamond 0.1401818E+01 Metallicity 0.5473338E+01 Ellipticity 0.2565680E-01 Gb(Abramov) 0.2439238E+00 Vb(Abramov) -0.3333569E+00 Hb(Abramov) -0.8943307E-01 Ex_ueg -0.6624192E-01 Ec_ueg -0.9338730E-02 Delta_ex -0.6791207E-01 Delta_ec 0.1547476E-01 Delta_et -0.2087796E+00 Pxc 0.7093247E+01 Qxc -0.4388571E+01 3,-1 128 3 -1 -4.280207 -1.956458 0.926217 Rho 0.3371603E+00 |GRAD(Rho)| 0.6764143E-15 GRAD(Rho)x 0.4097471E-15 GRAD(Rho)y 0.1095370E-15 GRAD(Rho)z -0.5269206E-15 Laplacian -0.1746165E+01 (-1/4)Del**2(Rho)) 0.4365412E+00 Diamond 0.6396345E+01 Metallicity -0.6445481E+01 Ellipticity 0.2953391E-02 Gb(Abramov) 0.1779255E+00 Vb(Abramov) -0.7923922E+00 Hb(Abramov) -0.6144667E+00 Ex_ueg -0.1733140E+00 Ec_ueg -0.2141522E-01 Delta_ex 0.1778266E+00 Delta_ec 0.6031918E-01 Delta_et -0.1465113E+01 Pxc 0.8093030E+01 Qxc 0.2948094E+01 3,-1 129 3 -1 -0.280467 0.460914 0.683534 Rho 0.1279770E+00 |GRAD(Rho)| 0.1339735E-15 GRAD(Rho)x -0.2086695E-16 GRAD(Rho)y -0.3192729E-17 GRAD(Rho)z -0.1323000E-15 Laplacian 0.6404889E+00 (-1/4)Del**2(Rho)) -0.1601222E+00 Diamond 0.1266872E+01 Metallicity 0.3496673E+01 Ellipticity 0.7390158E-02 Gb(Abramov) 0.2000640E+00 Vb(Abramov) -0.2400057E+00 Hb(Abramov) -0.3994176E-01 Ex_ueg -0.4763152E-01 Ec_ueg -0.7049015E-02 Delta_ex -0.6856918E-01 Delta_ec 0.2116101E-01 Delta_et -0.2827396E+00 Pxc 0.6757189E+01 Qxc -0.3240355E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 81 80 70 67 68 71 104 114 107 116 118 97 115 96 112 98 106 58 117 123 65 119 82 89 90 113 125 72 127 75 77 76 126 94 92 45 110 105 93 91 101 121 103 86 120 100 84 102 122 109 87 59 50 108 95 60 129 128 79 124 47 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 28 35 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 14 16 17 24 32 37 13 19 20 22 29 33 15 18 30 31 34 36 23 36 44 36 36 43 42 44 37 2.455005 1.849511 1.819591 1.847151 1.739284 1.736567 2.331200 1.967677 2.064695 1.767258 2.078713 2.053717 2.355774 1.750929 1.886903 2.228377 1.748348 2.073218 2.272107 1.966228 1.917261 1.886057 2.063909 1.743913 2.450193 1.941567 1.798608 2.224084 1.893316 1.737306 2.489696 1.823951 1.844216 1.845973 2.262305 2.260813 1.938811 2.054021 2.079967 1.767281 2.299588 1.776201 1.938545 1.988506 2.094566 2.152978 2.586928 1.875571 1.735581 1.790842 1.844671 1.659434 3.187547 1.624443 1.648768 1.639342 1.688637 0.977220 0.976305 1.023754 3.224442 2.455371 1.849716 1.819855 1.847488 1.739288 1.736596 2.332360 1.968656 2.064799 1.767275 2.079255 2.054139 2.356158 1.750948 1.887188 2.228637 1.748359 2.073993 2.272736 1.966440 1.918784 1.886631 2.064605 1.743923 2.450548 1.941805 1.798885 2.225038 1.893765 1.737314 2.490275 1.824118 1.844442 1.846381 2.262986 2.261161 1.939717 2.054270 2.080445 1.767300 2.300395 1.776222 1.938912 1.988726 2.094881 2.153723 2.587429 1.875744 1.735586 1.791049 1.844938 1.659496 3.194424 1.624527 1.653597 1.639399 1.688804 0.977372 0.976437 1.023844 3.253425 29 22 23 22 21 22 27 24 24 23 25 24 27 24 23 27 22 26 27 23 23 25 27 23 27 23 23 25 23 22 29 25 22 22 27 31 23 24 25 24 27 24 25 23 25 27 29 25 20 23 22 26 35 21 23 21 21 18 19 17 35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O Ta W W W W O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 2.4814 -0.7636 2.2850 2.3884 2.4569 2.4207 2.4875 -0.8071 -0.7881 2.2361 2.2789 2.4868 -1.1898 -1.0171 -1.1410 -1.1746 -0.7912 -0.9981 -0.8820 -0.9926 -0.8142 -0.9916 -0.7946 -0.9982 -0.9793 -0.8682 -0.9265 -0.7712 -0.9671 -0.7842 -0.9081 -0.9790 -0.9508 -0.9775 -0.7885 2.2480 -0.8472 -0.9850 -0.9614 -0.9975 -0.7930 0.2840 0.2964 0.2782 2.0840 1.9677 2.1156 2.1305 2.1201 2.1205 2.0885 1.9649 1.9707 2.1682 2.1039 2.0858 1.8931 1.9142 1.8926 1.9072 1.8793 1.9271 1.9491 1.9303 1.9607 1.9292 1.8811 1.9305 1.9329 1.9521 1.9458 1.8804 1.9440 1.9705 1.9578 1.9458 1.9522 1.9452 1.9638 2.3453 1.9541 1.9461 1.9479 1.9411 1.9681 0.6073 0.5993 0.5519 6.0981 4.7598 6.0865 6.0941 6.1002 6.1089 6.1000 4.8074 4.7810 6.1027 6.0668 6.0966 5.2654 5.0715 5.2218 5.2363 4.8811 5.0416 4.9039 5.0335 4.8199 5.0335 4.8834 5.0390 5.0162 4.8856 4.9483 4.8605 4.9936 4.7769 4.9128 4.9992 4.9641 4.9989 4.7900 6.7993 4.8620 5.0045 4.9774 5.0262 4.7889 0.1087 0.1043 0.1699 3.3089 0.0361 2.4786 3.3589 3.2935 3.3212 3.2966 0.0347 0.0364 2.4598 2.5162 3.3036 0.0313 0.0314 0.0266 0.0311 0.0307 0.0295 0.0291 0.0287 0.0336 0.0289 0.0301 0.0287 0.0302 0.0304 0.0324 0.0303 0.0295 0.0367 0.0375 0.0340 0.0346 0.0334 0.0347 0.6074 0.0311 0.0344 0.0361 0.0303 0.0360 0.0000 0.0000 0.0000 14.0275 0.0000 14.0342 14.0282 14.0293 14.0287 14.0275 0.0000 0.0000 14.0331 14.0342 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O Ta W W W W O O Ta Ta W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 2.442572 -0.796453 2.395427 2.478938 2.519625 2.476919 2.447064 -0.842021 -0.818418 2.372556 2.378931 2.448186 -1.078092 -0.916799 -1.072345 -1.062390 -0.592146 -0.970329 -0.950958 -0.992806 -0.855993 -0.985164 -0.614361 -0.981776 -0.964041 -0.923254 -0.939869 -0.627150 -0.959206 -0.813675 -0.897618 -0.952895 -0.931429 -0.950395 -0.844879 1.736632 -0.902903 -0.940746 -0.932863 -0.985378 -0.827092 0.084331 0.101236 0.041025 1.923766 -0.671683 1.882053 1.933678 1.962253 1.925472 1.924039 -0.736232 -0.699760 1.854392 1.857991 1.932413 -0.768008 -0.761491 -0.784402 -0.770511 -0.782747 -0.714982 -0.865688 -0.744222 -0.759905 -0.752072 -0.805776 -0.738366 -0.728896 -0.830439 -0.726695 -0.743243 -0.805518 -0.693972 -0.752165 -0.772367 -0.774837 -0.773521 -0.745164 1.342246 -0.804385 -0.766748 -0.758409 -0.811833 -0.706417 0.363457 0.387579 0.261116 2.003667 -0.646507 2.008963 2.016771 2.052679 2.007959 1.997346 -0.704468 -0.676417 2.012789 1.957740 2.033706 -0.816576 -0.826348 -0.846734 -0.816268 -0.767421 -0.813091 -0.843952 -0.823477 -0.741633 -0.835001 -0.812585 -0.850964 -0.819229 -0.830033 -0.789826 -0.809115 -0.862509 -0.681903 -0.765336 -0.826769 -0.791912 -0.816064 -0.737545 1.326172 -0.830879 -0.798425 -0.787039 -0.866297 -0.693316 0.365000 0.382912 0.361933 -18.61423533 -17.24356994 -18.37468546 31.32825445 14.66479160 10.78805201 1.26360811 -4.49513199 6.20532012 -10.16965961 -308.5610 329.6806 -49.7918 -327.3517 -20.7717 -376.7956 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 Apr23-2024 23:11:56 Nodes: 1 Procs: 1 0 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Apr23-2024 23:11:57 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr23-2024 23:11:58 Nodes: 1 Procs: 1 Apr23-2024 23:11:59 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 23:12:01 Nodes: 1 Procs: 1 Apr23-2024 23:12:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr23-2024 23:12:04 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -13.23378299 -13.59119445 -13.50855722 -13.53253556 -13.66978921 -13.73052269 -13.76304639 -13.77210512 -13.78523112 -13.78993537 -13.79416810 -13.79684065 -13.79783556 -13.79992256 -13.80053601 -13.80164468 -13.80211585 -13.80268490 -13.80297635 -13.80374547 -13.80398679 -13.80505797 -13.80544504 -13.80663741 -13.80844770 -13.80698884 -13.80885725 -13.81108894 -13.81170653 -13.81182747 -13.81245749 -13.81352544 -13.81416028 -13.81542539 -13.81612377 -13.81688434 -13.81746816 -13.81888235 -13.81968863 -13.82132820 -13.82249080 -13.82300605 -13.82321243 -13.82502560 -13.82558646 -13.82600141 -13.82647393 -13.82686995 -13.82722062 -13.82753905 -13.82809074 -13.82868142 -13.82911217 -13.82981438 -13.83037232 -13.83287133 -13.83545372 -13.83635297 -13.83926674 -13.84332150 -13.84477061 -13.84544763 -13.84564681 -13.84618580 -13.84634416 -13.84644730 -13.84656792 -13.84667319 -13.84674258 -13.84680149 -13.84684854 -13.84687854 -13.84691136 -13.84694535 -13.84696677 -13.84698320 GEOMETRY CONVERGED