ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.69 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 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.03 0.65 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 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.04 0.81 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 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Mar30-2024 14:50:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.03 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 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Mar30-2024 14:50:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:48 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 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Mar30-2024 14:50:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar30-2024 14:50:48 Nodes: 1 Procs: 1 Mar30-2024 14:50:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar30-2024 14:50:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2053.7133609999973 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2.533348 Rho 0.3193789E+03 3,-3 35 3 -3 2.033047 -0.097907 3.384527 Rho 0.3190961E+03 3,-3 36 3 -3 0.138571 -2.082510 -3.436518 Rho 0.3189226E+03 3,-3 37 3 -3 1.367529 3.514930 1.346103 Rho 0.3189341E+03 3,-3 38 3 -3 0.822753 -4.663636 -2.533866 Rho 0.3192788E+03 3,-3 39 3 -3 4.625798 -0.653899 -2.530880 Rho 0.3192730E+03 3,-3 40 3 -3 -0.940902 4.409011 2.790097 Rho 0.3192982E+03 3,-3 41 3 -3 4.643912 -0.737049 2.507945 Rho 0.3193799E+03 3,-3 42 3 -3 3.003452 -0.679874 1.922827 Rho 0.1240651E+06 3,-3 43 3 -3 0.405736 -3.092628 1.865806 Rho 0.1240650E+06 3,-3 44 3 -3 -0.186465 0.013438 0.010273 Rho 0.2439614E+04 3,-3 45 3 -3 -2.115936 1.300764 1.071216 Rho 0.4270902E+00 3,-3 46 3 -3 -2.108314 1.301438 -1.092340 Rho 0.4282571E+00 3,-3 47 3 -3 -1.404700 -3.025725 -0.361931 Rho 0.4382155E+00 3,-3 48 3 +1 -1.223242 -1.752262 0.064879 Rho 0.3794927E-02 |GRAD(Rho)| 0.3358023E-17 GRAD(Rho)x -0.8857847E-18 GRAD(Rho)y -0.2600391E-17 GRAD(Rho)z -0.1931235E-17 Laplacian 0.1455278E-01 (-1/4)Del**2(Rho)) -0.3638195E-02 Diamond 0.1662432E-03 Metallicity 0.4371927E+00 Ellipticity -0.1242360E+01 Gb(Abramov) 0.2690562E-02 Vb(Abramov) -0.1742929E-02 Hb(Abramov) 0.9476330E-03 Ex_ueg -0.4371760E-03 Ec_ueg -0.9542801E-04 Delta_ex -0.5955202E-03 Delta_ec 0.2952324E-03 Delta_et -0.1542889E-02 Pxc 0.4581213E+01 Qxc -0.2017123E+01 3,+1 49 3 +1 -1.380551 -0.054995 1.641167 Rho 0.6075002E-02 |GRAD(Rho)| 0.4088081E-17 GRAD(Rho)x -0.2539240E-17 GRAD(Rho)y 0.1409119E-18 GRAD(Rho)z 0.3200752E-17 Laplacian 0.2398942E-01 (-1/4)Del**2(Rho)) -0.5997354E-02 Diamond 0.6195710E-03 Metallicity 0.5809930E+00 Ellipticity -0.2255402E+01 Gb(Abramov) 0.4578973E-02 Vb(Abramov) -0.3160592E-02 Hb(Abramov) 0.1418381E-02 Ex_ueg -0.8186790E-03 Ec_ueg -0.1934639E-03 Delta_ex -0.1162159E-02 Delta_ec 0.6180702E-03 Delta_et -0.3612441E-02 Pxc 0.4231689E+01 Qxc -0.1880302E+01 3,+1 50 3 -1 -0.102083 2.289070 -0.843463 Rho 0.4234735E-01 |GRAD(Rho)| 0.1579486E-12 GRAD(Rho)x -0.1469400E-12 GRAD(Rho)y 0.2052095E-14 GRAD(Rho)z -0.5789817E-13 Laplacian 0.1616528E+00 (-1/4)Del**2(Rho)) -0.4041321E-01 Diamond 0.6364561E-01 Metallicity 0.2193177E+01 Ellipticity 0.2055344E-01 Gb(Abramov) 0.4171435E-01 Vb(Abramov) -0.4301550E-01 Hb(Abramov) -0.1301147E-02 Ex_ueg -0.1090151E-01 Ec_ueg -0.1996449E-02 Delta_ex -0.1267089E-01 Delta_ec 0.4655759E-02 Delta_et -0.4695867E-01 Pxc 0.5460452E+01 Qxc -0.2721553E+01 3,-1 51 3 +1 1.469658 0.692270 -0.881780 Rho 0.7036637E-02 |GRAD(Rho)| 0.5462230E-15 GRAD(Rho)x 0.4426201E-15 GRAD(Rho)y 0.3127835E-15 GRAD(Rho)z -0.6792291E-16 Laplacian 0.2847074E-01 (-1/4)Del**2(Rho)) -0.7117685E-02 Diamond 0.6020929E-03 Metallicity 0.6253978E+00 Ellipticity -0.1370779E+01 Gb(Abramov) 0.5487020E-02 Vb(Abramov) -0.3856356E-02 Hb(Abramov) 0.1630664E-02 Ex_ueg -0.9958760E-03 Ec_ueg -0.2355837E-03 Delta_ex -0.1249918E-02 Delta_ec 0.4240038E-03 Delta_et -0.2731401E-02 Pxc 0.4227271E+01 Qxc -0.2947893E+01 3,+1 52 3 +1 1.470660 0.641944 0.898928 Rho 0.6857798E-02 |GRAD(Rho)| 0.1532424E-15 GRAD(Rho)x -0.1204204E-15 GRAD(Rho)y 0.5068760E-16 GRAD(Rho)z -0.8008065E-16 Laplacian 0.2787449E-01 (-1/4)Del**2(Rho)) -0.6968621E-02 Diamond 0.6108536E-03 Metallicity 0.6119474E+00 Ellipticity -0.1427947E+01 Gb(Abramov) 0.5356486E-02 Vb(Abramov) -0.3744350E-02 Hb(Abramov) 0.1612136E-02 Ex_ueg -0.9622722E-03 Ec_ueg -0.2277171E-03 Delta_ex -0.1241392E-02 Delta_ec 0.4604045E-03 Delta_et -0.2908959E-02 Pxc 0.4225735E+01 Qxc -0.2696308E+01 3,+1 53 3 +1 0.289729 -1.336970 -2.326138 Rho 0.2498604E-01 |GRAD(Rho)| 0.1093264E-15 GRAD(Rho)x -0.2157183E-16 GRAD(Rho)y 0.7794107E-16 GRAD(Rho)z -0.7356695E-16 Laplacian 0.1011061E+00 (-1/4)Del**2(Rho)) -0.2527653E-01 Diamond 0.1464155E-01 Metallicity 0.1455453E+01 Ellipticity -0.6878752E+01 Gb(Abramov) 0.2298248E-01 Vb(Abramov) -0.2068844E-01 Hb(Abramov) 0.2294044E-02 Ex_ueg -0.5394878E-02 Ec_ueg -0.1088011E-02 Delta_ex -0.6442535E-02 Delta_ec 0.1992827E-02 Delta_et -0.1752427E-01 Pxc 0.4958476E+01 Qxc -0.3232863E+01 3,+1 54 3 +1 -0.480473 -3.145933 0.041741 Rho 0.1410574E-01 |GRAD(Rho)| 0.1902350E-16 GRAD(Rho)x 0.8067142E-17 GRAD(Rho)y -0.3381356E-17 GRAD(Rho)z -0.1689323E-16 Laplacian 0.6595344E-01 (-1/4)Del**2(Rho)) -0.1648836E-01 Diamond 0.3324553E-02 Metallicity 0.8604035E+00 Ellipticity -0.1398832E+01 Gb(Abramov) 0.1335668E-01 Vb(Abramov) -0.1022500E-01 Hb(Abramov) 0.3131679E-02 Ex_ueg -0.2517172E-02 Ec_ueg -0.5576295E-03 Delta_ex -0.3389843E-02 Delta_ec 0.8664267E-03 Delta_et -0.6749419E-02 Pxc 0.4514058E+01 Qxc -0.3912441E+01 3,+1 55 3 -1 0.416419 -1.844551 1.547622 Rho 0.3485276E-01 |GRAD(Rho)| 0.2224078E-14 GRAD(Rho)x 0.1048076E-15 GRAD(Rho)y -0.2072734E-14 GRAD(Rho)z 0.7995700E-15 Laplacian 0.1391826E+00 (-1/4)Del**2(Rho)) -0.3479564E-01 Diamond 0.4444076E-01 Metallicity 0.1841155E+01 Ellipticity 0.3600960E-01 Gb(Abramov) 0.3387446E-01 Vb(Abramov) -0.3295327E-01 Hb(Abramov) 0.9211860E-03 Ex_ueg -0.8408168E-02 Ec_ueg -0.1596529E-02 Delta_ex -0.1056079E-01 Delta_ec 0.4312181E-02 Delta_et -0.4128488E-01 Pxc 0.5266530E+01 Qxc -0.2449059E+01 3,-1 56 3 +1 0.314607 -1.535214 2.222614 Rho 0.2469560E-01 |GRAD(Rho)| 0.3070479E-15 GRAD(Rho)x -0.4980026E-16 GRAD(Rho)y 0.1123259E-15 GRAD(Rho)z -0.2813916E-15 Laplacian 0.9779877E-01 (-1/4)Del**2(Rho)) -0.2444969E-01 Diamond 0.1260157E-01 Metallicity 0.1475635E+01 Ellipticity -0.3466492E+01 Gb(Abramov) 0.2231293E-01 Vb(Abramov) -0.2017618E-01 Hb(Abramov) 0.2136759E-02 Ex_ueg -0.5311427E-02 Ec_ueg -0.1073400E-02 Delta_ex -0.6065394E-02 Delta_ec 0.1664395E-02 Delta_et -0.1464677E-01 Pxc 0.4948225E+01 Qxc -0.3644203E+01 3,+1 57 3 -1 0.532568 -1.825249 -1.531404 Rho 0.3751373E-01 |GRAD(Rho)| 0.6802582E-13 GRAD(Rho)x -0.1695809E-13 GRAD(Rho)y -0.6447720E-13 GRAD(Rho)z -0.1351394E-13 Laplacian 0.1439726E+00 (-1/4)Del**2(Rho)) -0.3599315E-01 Diamond 0.4847752E-01 Metallicity 0.2012104E+01 Ellipticity 0.2475642E-01 Gb(Abramov) 0.3606576E-01 Vb(Abramov) -0.3613837E-01 Hb(Abramov) -0.7260987E-04 Ex_ueg -0.9274819E-02 Ec_ueg -0.1737302E-02 Delta_ex -0.1097483E-01 Delta_ec 0.4196094E-02 Delta_et -0.4097634E-01 Pxc 0.5338634E+01 Qxc -0.2615488E+01 3,-1 58 3 +1 0.560625 -1.765428 0.020335 Rho 0.7703518E-02 |GRAD(Rho)| 0.2586414E-10 GRAD(Rho)x -0.9769887E-11 GRAD(Rho)y 0.2394759E-10 GRAD(Rho)z -0.1262432E-12 Laplacian 0.3198486E-01 (-1/4)Del**2(Rho)) -0.7996214E-02 Diamond 0.7802583E-03 Metallicity 0.6473671E+00 Ellipticity -0.1396538E+01 Gb(Abramov) 0.6193557E-02 Vb(Abramov) -0.4390900E-02 Hb(Abramov) 0.1802657E-02 Ex_ueg -0.1123666E-02 Ec_ueg -0.2650493E-03 Delta_ex -0.1443917E-02 Delta_ec 0.4905761E-03 Delta_et -0.3225218E-02 Pxc 0.4239460E+01 Qxc -0.2943309E+01 3,+1 59 3 -1 0.058693 -1.133296 3.500369 Rho 0.1316696E+00 |GRAD(Rho)| 0.9990183E-16 GRAD(Rho)x 0.3930233E-18 GRAD(Rho)y -0.5620233E-16 GRAD(Rho)z -0.8259249E-16 Laplacian 0.5115997E+00 (-1/4)Del**2(Rho)) -0.1278999E+00 Diamond 0.8994119E+00 Metallicity 0.4590136E+01 Ellipticity 0.2884816E-01 Gb(Abramov) 0.1831130E+00 Vb(Abramov) -0.2383260E+00 Hb(Abramov) -0.5521304E-01 Ex_ueg -0.4947273E-01 Ec_ueg -0.7280647E-02 Delta_ex -0.5337654E-01 Delta_ec 0.1367304E-01 Delta_et -0.1790120E+00 Pxc 0.6795101E+01 Qxc -0.3903780E+01 3,-1 60 3 +1 -1.452392 1.139838 -2.461691 Rho 0.8550878E-02 |GRAD(Rho)| 0.2180840E-16 GRAD(Rho)x 0.1794687E-16 GRAD(Rho)y -0.1152023E-17 GRAD(Rho)z -0.1233648E-16 Laplacian 0.3869192E-01 (-1/4)Del**2(Rho)) -0.9672980E-02 Diamond 0.1217867E-02 Metallicity 0.6368112E+00 Ellipticity -0.1459548E+01 Gb(Abramov) 0.7475297E-02 Vb(Abramov) -0.5277614E-02 Hb(Abramov) 0.2197683E-02 Ex_ueg -0.1291415E-02 Ec_ueg -0.3027828E-03 Delta_ex -0.1851519E-02 Delta_ec 0.6988638E-03 Delta_et -0.4644008E-02 Pxc 0.4265155E+01 Qxc -0.2649327E+01 3,+1 61 3 -1 0.017478 -1.150742 -3.477981 Rho 0.1255105E+00 |GRAD(Rho)| 0.2559054E-15 GRAD(Rho)x -0.3233294E-16 GRAD(Rho)y 0.2538524E-15 GRAD(Rho)z -0.1048627E-17 Laplacian 0.4882105E+00 (-1/4)Del**2(Rho)) -0.1220526E+00 Diamond 0.8102252E+00 Metallicity 0.4440921E+01 Ellipticity 0.2056602E-01 Gb(Abramov) 0.1717061E+00 Vb(Abramov) -0.2213596E+00 Hb(Abramov) -0.4965346E-01 Ex_ueg -0.4641147E-01 Ec_ueg -0.6894801E-02 Delta_ex -0.5035420E-01 Delta_ec 0.1319510E-01 Delta_et -0.1713667E+00 Pxc 0.6731372E+01 Qxc -0.3816127E+01 3,-1 62 3 +1 1.628712 -0.645951 0.044526 Rho 0.6980271E-02 |GRAD(Rho)| 0.8966405E-17 GRAD(Rho)x 0.4714652E-17 GRAD(Rho)y -0.3673857E-18 GRAD(Rho)z -0.7617973E-17 Laplacian 0.2831669E-01 (-1/4)Del**2(Rho)) -0.7079174E-02 Diamond 0.6403647E-03 Metallicity 0.6204276E+00 Ellipticity -0.1445386E+01 Gb(Abramov) 0.5451468E-02 Vb(Abramov) -0.3823763E-02 Hb(Abramov) 0.1627705E-02 Ex_ueg -0.9852538E-03 Ec_ueg -0.2331027E-03 Delta_ex -0.1269287E-02 Delta_ec 0.4727485E-03 Delta_et -0.2997589E-02 Pxc 0.4226694E+01 Qxc -0.2684910E+01 3,+1 63 3 +1 2.079453 -2.081963 0.091174 Rho 0.4671335E-02 |GRAD(Rho)| 0.3622390E-15 GRAD(Rho)x 0.8669792E-16 GRAD(Rho)y -0.1495260E-16 GRAD(Rho)z 0.3513930E-15 Laplacian 0.1924376E-01 (-1/4)Del**2(Rho)) -0.4810939E-02 Diamond 0.4303194E-03 Metallicity 0.4674390E+00 Ellipticity -0.3241424E+01 Gb(Abramov) 0.3582096E-02 Vb(Abramov) -0.2353253E-02 Hb(Abramov) 0.1228843E-02 Ex_ueg -0.5767306E-03 Ec_ueg -0.1327965E-03 Delta_ex -0.9654664E-03 Delta_ec 0.6436265E-03 Delta_et -0.3409404E-02 Pxc 0.4342965E+01 Qxc -0.1500041E+01 3,+1 64 3 +1 1.414931 -1.460581 -2.832851 Rho 0.1234665E-01 |GRAD(Rho)| 0.5793939E-17 GRAD(Rho)x 0.3788620E-18 GRAD(Rho)y 0.5134886E-17 GRAD(Rho)z -0.2656904E-17 Laplacian 0.5795857E-01 (-1/4)Del**2(Rho)) -0.1448964E-01 Diamond 0.2108685E-02 Metallicity 0.7841705E+00 Ellipticity -0.1212688E+01 Gb(Abramov) 0.1155349E-01 Vb(Abramov) -0.8617331E-02 Hb(Abramov) 0.2936156E-02 Ex_ueg -0.2107578E-02 Ec_ueg -0.4755949E-03 Delta_ex -0.2785225E-02 Delta_ec 0.6001859E-03 Delta_et -0.4646901E-02 Pxc 0.4431456E+01 Qxc -0.4640604E+01 3,+1 65 3 +1 1.458212 -1.475560 2.849396 Rho 0.1178956E-01 |GRAD(Rho)| 0.3155308E-16 GRAD(Rho)x -0.8840599E-17 GRAD(Rho)y -0.2981487E-16 GRAD(Rho)z -0.5339898E-17 Laplacian 0.5393636E-01 (-1/4)Del**2(Rho)) -0.1348409E-01 Diamond 0.1887946E-02 Metallicity 0.7802387E+00 Ellipticity -0.1242376E+01 Gb(Abramov) 0.1074286E-01 Vb(Abramov) -0.8001632E-02 Hb(Abramov) 0.2741228E-02 Ex_ueg -0.1981748E-02 Ec_ueg -0.4498630E-03 Delta_ex -0.2573340E-02 Delta_ec 0.5830884E-03 Delta_et -0.4444050E-02 Pxc 0.4405226E+01 Qxc -0.4413294E+01 3,+1 66 3 +3 1.244445 -1.298265 -2.523466 Rho 0.1166014E-01 |GRAD(Rho)| 0.7086665E-17 GRAD(Rho)x 0.4892056E-18 GRAD(Rho)y -0.7735201E-18 GRAD(Rho)z -0.7027315E-17 Laplacian 0.5257224E-01 (-1/4)Del**2(Rho)) -0.1314306E-01 Diamond 0.1032391E-02 Metallicity 0.7858920E+00 Ellipticity -0.4623338E+00 Gb(Abramov) 0.1048354E-01 Vb(Abramov) -0.7824028E-02 Hb(Abramov) 0.2659516E-02 Ex_ueg -0.1952795E-02 Ec_ueg -0.4439026E-03 Delta_ex -0.2266564E-02 Delta_ec 0.1501476E-03 Delta_et -0.1533129E-02 Pxc 0.4399152E+01 Qxc -0.1509558E+02 3,+3 67 3 +3 1.266952 -1.319852 2.511034 Rho 0.1098434E-01 |GRAD(Rho)| 0.1076232E-16 GRAD(Rho)x -0.2042907E-17 GRAD(Rho)y 0.2973789E-17 GRAD(Rho)z 0.1013956E-16 Laplacian 0.4854613E-01 (-1/4)Del**2(Rho)) -0.1213653E-01 Diamond 0.8702085E-03 Metallicity 0.7704569E+00 Ellipticity -0.3693359E+00 Gb(Abramov) 0.9649468E-02 Vb(Abramov) -0.7162403E-02 Hb(Abramov) 0.2487065E-02 Ex_ueg -0.1803365E-02 Ec_ueg -0.4128879E-03 Delta_ex -0.2054077E-02 Delta_ec 0.1349479E-03 Delta_et -0.1387702E-02 Pxc 0.4367687E+01 Qxc -0.1522126E+02 3,+3 68 3 +3 1.588648 -1.624004 0.052653 Rho 0.3837210E-02 |GRAD(Rho)| 0.1137125E-17 GRAD(Rho)x -0.8588120E-19 GRAD(Rho)y -0.6774345E-18 GRAD(Rho)z -0.9092634E-18 Laplacian 0.1580464E-01 (-1/4)Del**2(Rho)) -0.3951161E-02 Diamond 0.1101518E-03 Metallicity 0.4100665E+00 Ellipticity -0.3276177E+00 Gb(Abramov) 0.2904147E-02 Vb(Abramov) -0.1857133E-02 Hb(Abramov) 0.1047014E-02 Ex_ueg -0.4436826E-03 Ec_ueg -0.9722159E-04 Delta_ex -0.5516677E-03 Delta_ec 0.1481388E-03 Delta_et -0.8871385E-03 Pxc 0.4563622E+01 Qxc -0.3723991E+01 3,+3 69 3 -1 1.692201 -0.659684 1.590805 Rho 0.2592574E-01 |GRAD(Rho)| 0.7707574E-14 GRAD(Rho)x 0.5045154E-14 GRAD(Rho)y 0.1137622E-14 GRAD(Rho)z 0.5714800E-14 Laplacian 0.1023814E+00 (-1/4)Del**2(Rho)) -0.2559535E-01 Diamond 0.2105844E-01 Metallicity 0.1528542E+01 Ellipticity 0.9857016E-01 Gb(Abramov) 0.2358416E-01 Vb(Abramov) -0.2157297E-01 Hb(Abramov) 0.2011190E-02 Ex_ueg -0.5667087E-02 Ec_ueg -0.1135436E-02 Delta_ex -0.7152043E-02 Delta_ec 0.3026867E-02 Delta_et -0.2669140E-01 Pxc 0.4991112E+01 Qxc -0.2362853E+01 3,-1 70 3 +1 1.404671 -0.439043 2.169908 Rho 0.2136357E-01 |GRAD(Rho)| 0.4893420E-16 GRAD(Rho)x 0.4166449E-16 GRAD(Rho)y -0.3277481E-18 GRAD(Rho)z 0.2566162E-16 Laplacian 0.8235071E-01 (-1/4)Del**2(Rho)) -0.2058768E-01 Diamond 0.9307652E-02 Metallicity 0.1376371E+01 Ellipticity -0.4651944E+01 Gb(Abramov) 0.1844783E-01 Vb(Abramov) -0.1630799E-01 Hb(Abramov) 0.2139846E-02 Ex_ueg -0.4378077E-02 Ec_ueg -0.9074285E-03 Delta_ex -0.4996847E-02 Delta_ec 0.1548436E-02 Delta_et -0.1309640E-01 Pxc 0.4824708E+01 Qxc -0.3227029E+01 3,+1 71 3 -1 0.978182 -0.130676 -3.459477 Rho 0.9110967E-01 |GRAD(Rho)| 0.4550632E-15 GRAD(Rho)x 0.4504115E-15 GRAD(Rho)y -0.1041851E-16 GRAD(Rho)z 0.6405856E-16 Laplacian 0.3703377E+00 (-1/4)Del**2(Rho)) -0.9258443E-01 Diamond 0.4090484E+00 Metallicity 0.3432596E+01 Ellipticity 0.1591070E-02 Gb(Abramov) 0.1146904E+00 Vb(Abramov) -0.1367965E+00 Hb(Abramov) -0.2210601E-01 Ex_ueg -0.3027873E-01 Ec_ueg -0.4789731E-02 Delta_ex -0.3527133E-01 Delta_ec 0.1044907E-01 Delta_et -0.1272624E+00 Pxc 0.6321593E+01 Qxc -0.3375547E+01 3,-1 72 3 +1 1.170637 -0.380201 -2.328864 Rho 0.2285178E-01 |GRAD(Rho)| 0.2979199E-16 GRAD(Rho)x -0.2141545E-16 GRAD(Rho)y 0.1573590E-18 GRAD(Rho)z -0.2071030E-16 Laplacian 0.9117679E-01 (-1/4)Del**2(Rho)) -0.2279420E-01 Diamond 0.1192081E-01 Metallicity 0.1390792E+01 Ellipticity -0.7533322E+01 Gb(Abramov) 0.2047980E-01 Vb(Abramov) -0.1816540E-01 Hb(Abramov) 0.2314401E-02 Ex_ueg -0.4789370E-02 Ec_ueg -0.9811748E-03 Delta_ex -0.5705923E-02 Delta_ec 0.1849451E-02 Delta_et -0.1587980E-01 Pxc 0.4881261E+01 Qxc -0.3085198E+01 3,+1 73 3 -1 1.705791 -0.589824 -1.557740 Rho 0.2949440E-01 |GRAD(Rho)| 0.5151168E-16 GRAD(Rho)x 0.5119901E-16 GRAD(Rho)y -0.5355928E-18 GRAD(Rho)z -0.5641584E-17 Laplacian 0.1086102E+00 (-1/4)Del**2(Rho)) -0.2715254E-01 Diamond 0.2526639E-01 Metallicity 0.1786386E+01 Ellipticity 0.1049898E+00 Gb(Abramov) 0.2618585E-01 Vb(Abramov) -0.2521916E-01 Hb(Abramov) 0.9666921E-03 Ex_ueg -0.6730354E-02 Ec_ueg -0.1317558E-02 Delta_ex -0.7708733E-02 Delta_ec 0.2998484E-02 Delta_et -0.2742457E-01 Pxc 0.5108205E+01 Qxc -0.2570877E+01 3,-1 74 3 +1 0.109926 0.952955 -1.558297 Rho 0.8764354E-02 |GRAD(Rho)| 0.1466833E-16 GRAD(Rho)x 0.3067675E-17 GRAD(Rho)y -0.1332720E-16 GRAD(Rho)z 0.5304227E-17 Laplacian 0.3645876E-01 (-1/4)Del**2(Rho)) -0.9114689E-02 Diamond 0.1019718E-02 Metallicity 0.7041705E+00 Ellipticity -0.1401209E+01 Gb(Abramov) 0.7146175E-02 Vb(Abramov) -0.5177661E-02 Hb(Abramov) 0.1968514E-02 Ex_ueg -0.1334581E-02 Ec_ueg -0.3123397E-03 Delta_ex -0.1681728E-02 Delta_ec 0.5275700E-03 Delta_et -0.3611762E-02 Pxc 0.4272850E+01 Qxc -0.3187686E+01 3,+1 75 3 -1 1.016026 -0.103955 3.449517 Rho 0.8571596E-01 |GRAD(Rho)| 0.7065648E-16 GRAD(Rho)x -0.4282937E-16 GRAD(Rho)y -0.4078325E-17 GRAD(Rho)z -0.5604775E-16 Laplacian 0.3459536E+00 (-1/4)Del**2(Rho)) -0.8648840E-01 Diamond 0.3548796E+00 Metallicity 0.3319185E+01 Ellipticity 0.4561899E-02 Gb(Abramov) 0.1055041E+00 Vb(Abramov) -0.1245198E+00 Hb(Abramov) -0.1901570E-01 Ex_ueg -0.2791262E-01 Ec_ueg -0.4468233E-02 Delta_ex -0.3248963E-01 Delta_ec 0.9886918E-02 Delta_et -0.1188672E+00 Pxc 0.6246904E+01 Qxc -0.3286123E+01 3,-1 76 3 +1 0.099447 0.950868 1.557738 Rho 0.9088078E-02 |GRAD(Rho)| 0.5516084E-14 GRAD(Rho)x 0.5616512E-15 GRAD(Rho)y 0.8767221E-15 GRAD(Rho)z -0.5416926E-14 Laplacian 0.3802779E-01 (-1/4)Del**2(Rho)) -0.9506948E-02 Diamond 0.1118248E-02 Metallicity 0.7171865E+00 Ellipticity -0.1409888E+01 Gb(Abramov) 0.7474341E-02 Vb(Abramov) -0.5441734E-02 Hb(Abramov) 0.2032607E-02 Ex_ueg -0.1400708E-02 Ec_ueg -0.3268706E-03 Delta_ex -0.1770569E-02 Delta_ec 0.5508285E-03 Delta_et -0.3806064E-02 Pxc 0.4285208E+01 Qxc -0.3214374E+01 3,+1 77 3 -1 0.166482 -0.370339 -2.364675 Rho 0.4213949E-01 |GRAD(Rho)| 0.1856536E-15 GRAD(Rho)x -0.2171305E-16 GRAD(Rho)y 0.4825896E-16 GRAD(Rho)z -0.1779519E-15 Laplacian 0.1604126E+00 (-1/4)Del**2(Rho)) -0.4010315E-01 Diamond 0.6438237E-01 Metallicity 0.2192082E+01 Ellipticity 0.1002768E-01 Gb(Abramov) 0.4138700E-01 Vb(Abramov) -0.4267085E-01 Hb(Abramov) -0.1283849E-02 Ex_ueg -0.1083022E-01 Ec_ueg -0.1985218E-02 Delta_ex -0.1264733E-01 Delta_ec 0.4779343E-02 Delta_et -0.4816713E-01 Pxc 0.5455433E+01 Qxc -0.2646248E+01 3,-1 78 3 +3 1.168512 1.109011 -1.666467 Rho 0.4112262E-02 |GRAD(Rho)| 0.3979790E-17 GRAD(Rho)x 0.1839227E-17 GRAD(Rho)y -0.3123158E-18 GRAD(Rho)z 0.3515456E-17 Laplacian 0.1710151E-01 (-1/4)Del**2(Rho)) -0.4275378E-02 Diamond 0.1283616E-03 Metallicity 0.4253175E+00 Ellipticity -0.2572355E+00 Gb(Abramov) 0.3153317E-02 Vb(Abramov) -0.2031257E-02 Hb(Abramov) 0.1122060E-02 Ex_ueg -0.4865857E-03 Ec_ueg -0.1089121E-03 Delta_ex -0.6043562E-03 Delta_ec 0.1548151E-03 Delta_et -0.9505017E-03 Pxc 0.4467691E+01 Qxc -0.3903728E+01 3,+3 79 3 +3 1.793321 0.309057 0.020865 Rho 0.4172038E-02 |GRAD(Rho)| 0.4602101E-17 GRAD(Rho)x 0.4513336E-17 GRAD(Rho)y 0.7116725E-18 GRAD(Rho)z 0.5501357E-18 Laplacian 0.1691668E-01 (-1/4)Del**2(Rho)) -0.4229169E-02 Diamond 0.1138218E-03 Metallicity 0.4404317E+00 Ellipticity -0.4279621E+00 Gb(Abramov) 0.3129889E-02 Vb(Abramov) -0.2030610E-02 Hb(Abramov) 0.1099280E-02 Ex_ueg -0.4960393E-03 Ec_ueg -0.1114581E-03 Delta_ex -0.5815062E-03 Delta_ec 0.1200893E-03 Delta_et -0.7870920E-03 Pxc 0.4450456E+01 Qxc -0.4842283E+01 3,+3 80 3 +1 1.530823 -1.381170 -1.645529 Rho 0.2108764E-01 |GRAD(Rho)| 0.5132808E-17 GRAD(Rho)x 0.3412354E-18 GRAD(Rho)y -0.4687827E-17 GRAD(Rho)z -0.2062416E-17 Laplacian 0.7911368E-01 (-1/4)Del**2(Rho)) -0.1977842E-01 Diamond 0.8287076E-02 Metallicity 0.1401980E+01 Ellipticity -0.3574240E+01 Gb(Abramov) 0.1780710E-01 Vb(Abramov) -0.1583579E-01 Hb(Abramov) 0.1971317E-02 Ex_ueg -0.4302846E-02 Ec_ueg -0.8938257E-03 Delta_ex -0.4716574E-02 Delta_ec 0.1366731E-02 Delta_et -0.1155809E-01 Pxc 0.4813965E+01 Qxc -0.3450988E+01 3,+1 81 3 +1 1.351751 -1.598255 1.660595 Rho 0.1878442E-01 |GRAD(Rho)| 0.5064466E-16 GRAD(Rho)x 0.2047628E-16 GRAD(Rho)y -0.4361214E-16 GRAD(Rho)z 0.1560719E-16 Laplacian 0.7102639E-01 (-1/4)Del**2(Rho)) -0.1775660E-01 Diamond 0.6922439E-02 Metallicity 0.1287824E+01 Ellipticity -0.4725191E+01 Gb(Abramov) 0.1564896E-01 Vb(Abramov) -0.1354132E-01 Hb(Abramov) 0.2107638E-02 Ex_ueg -0.3687925E-02 Ec_ueg -0.7811729E-03 Delta_ex -0.4199396E-02 Delta_ec 0.1390256E-02 Delta_et -0.1135202E-01 Pxc 0.4721010E+01 Qxc -0.3020593E+01 3,+1 82 3 +3 -0.985855 0.688880 -1.706821 Rho 0.4833533E-02 |GRAD(Rho)| 0.3110216E-14 GRAD(Rho)x -0.9025094E-15 GRAD(Rho)y -0.1053497E-14 GRAD(Rho)z -0.2783714E-14 Laplacian 0.1954334E-01 (-1/4)Del**2(Rho)) -0.4885836E-02 Diamond 0.1516523E-03 Metallicity 0.4872166E+00 Ellipticity -0.5466909E+00 Gb(Abramov) 0.3653968E-02 Vb(Abramov) -0.2422099E-02 Hb(Abramov) 0.1231869E-02 Ex_ueg -0.6035844E-03 Ec_ueg -0.1397561E-03 Delta_ex -0.6896471E-03 Delta_ec 0.1231349E-03 Delta_et -0.8616976E-03 Pxc 0.4318841E+01 Qxc -0.5600745E+01 3,+3 83 3 -1 2.959486 0.353056 1.581917 Rho 0.9325246E-01 |GRAD(Rho)| 0.1808349E-15 GRAD(Rho)x 0.6568317E-17 GRAD(Rho)y -0.1501959E-15 GRAD(Rho)z 0.1004954E-15 Laplacian 0.3885759E+00 (-1/4)Del**2(Rho)) -0.9714398E-01 Diamond 0.4441358E+00 Metallicity 0.3400721E+01 Ellipticity 0.1222796E-01 Gb(Abramov) 0.1198226E+00 Vb(Abramov) -0.1425012E+00 Hb(Abramov) -0.2267861E-01 Ex_ueg -0.3123193E-01 Ec_ueg -0.4918156E-02 Delta_ex -0.3725846E-01 Delta_ec 0.1099984E-01 Delta_et -0.1347162E+00 Pxc 0.6350333E+01 Qxc -0.3387182E+01 3,-1 84 3 -1 1.463938 -2.726112 1.955383 Rho 0.8104094E-01 |GRAD(Rho)| 0.1886361E-14 GRAD(Rho)x -0.1764580E-14 GRAD(Rho)y 0.6157159E-15 GRAD(Rho)z -0.2559463E-15 Laplacian 0.3251591E+00 (-1/4)Del**2(Rho)) -0.8128977E-01 Diamond 0.3107700E+00 Metallicity 0.3216311E+01 Ellipticity 0.3519242E-02 Gb(Abramov) 0.9776871E-01 Vb(Abramov) -0.1142476E+00 Hb(Abramov) -0.1647894E-01 Ex_ueg -0.2590146E-01 Ec_ueg -0.4191700E-02 Delta_ex -0.3012933E-01 Delta_ec 0.9366832E-02 Delta_et -0.1112144E+00 Pxc 0.6179227E+01 Qxc -0.3216598E+01 3,-1 85 3 -1 2.959159 0.448172 -1.598115 Rho 0.1342328E+00 |GRAD(Rho)| 0.8938804E-14 GRAD(Rho)x 0.3296257E-14 GRAD(Rho)y -0.6780600E-14 GRAD(Rho)z 0.4802121E-14 Laplacian 0.5582905E+00 (-1/4)Del**2(Rho)) -0.1395726E+00 Diamond 0.9964908E+00 Metallicity 0.4343607E+01 Ellipticity 0.1382717E-01 Gb(Abramov) 0.1940898E+00 Vb(Abramov) -0.2486070E+00 Hb(Abramov) -0.5451722E-01 Ex_ueg -0.5076095E-01 Ec_ueg -0.7441958E-02 Delta_ex -0.5842643E-01 Delta_ec 0.1468746E-01 Delta_et -0.1925825E+00 Pxc 0.6820914E+01 Qxc -0.3977980E+01 3,-1 86 3 +1 3.004358 0.577850 -0.031871 Rho 0.1264051E-01 |GRAD(Rho)| 0.6985704E-14 GRAD(Rho)x 0.5488738E-15 GRAD(Rho)y -0.2625732E-14 GRAD(Rho)z -0.6450142E-14 Laplacian 0.6247443E-01 (-1/4)Del**2(Rho)) -0.1561861E-01 Diamond 0.2655098E-02 Metallicity 0.7565745E+00 Ellipticity -0.1282036E+01 Gb(Abramov) 0.1238184E-01 Vb(Abramov) -0.9145082E-02 Hb(Abramov) 0.3236763E-02 Ex_ueg -0.2174725E-02 Ec_ueg -0.4892172E-03 Delta_ex -0.3104392E-02 Delta_ec 0.7948490E-03 Delta_et -0.6048130E-02 Pxc 0.4445316E+01 Qxc -0.3905638E+01 3,+1 87 3 +1 1.489628 1.389587 -2.176346 Rho 0.4997181E-02 |GRAD(Rho)| 0.7990357E-15 GRAD(Rho)x -0.1206128E-16 GRAD(Rho)y -0.7445768E-15 GRAD(Rho)z -0.2896860E-15 Laplacian 0.2041628E-01 (-1/4)Del**2(Rho)) -0.5104070E-02 Diamond 0.5036983E-03 Metallicity 0.4929979E+00 Ellipticity -0.4388208E+01 Gb(Abramov) 0.3822096E-02 Vb(Abramov) -0.2540122E-02 Hb(Abramov) 0.1281974E-02 Ex_ueg -0.6309843E-03 Ec_ueg -0.1467915E-03 Delta_ex -0.1040939E-02 Delta_ec 0.6892653E-03 Delta_et -0.3723906E-02 Pxc 0.4298507E+01 Qxc -0.1510216E+01 3,+1 88 3 -1 -1.945052 0.931081 -2.303359 Rho 0.1017934E-01 |GRAD(Rho)| 0.2997588E-16 GRAD(Rho)x 0.4349541E-17 GRAD(Rho)y -0.2492987E-16 GRAD(Rho)z -0.1606663E-16 Laplacian 0.4107178E-01 (-1/4)Del**2(Rho)) -0.1026794E-01 Diamond 0.2973244E-02 Metallicity 0.8021755E+00 Ellipticity 0.2802648E+00 Gb(Abramov) 0.8218078E-02 Vb(Abramov) -0.6168212E-02 Hb(Abramov) 0.2049866E-02 Ex_ueg -0.1629339E-02 Ec_ueg -0.3761873E-03 Delta_ex -0.2530887E-02 Delta_ec 0.1599414E-02 Delta_et -0.1063166E-01 Pxc 0.4331191E+01 Qxc -0.1582384E+01 3,-1 89 3 -1 -1.945280 0.891424 -0.727537 Rho 0.4397748E-01 |GRAD(Rho)| 0.1340674E-11 GRAD(Rho)x 0.1243193E-11 GRAD(Rho)y -0.3817729E-12 GRAD(Rho)z 0.3257707E-12 Laplacian 0.1181576E+00 (-1/4)Del**2(Rho)) -0.2953941E-01 Diamond 0.7634505E-01 Metallicity 0.3195474E+01 Ellipticity 0.2890042E-02 Gb(Abramov) 0.3542501E-01 Vb(Abramov) -0.4131061E-01 Hb(Abramov) -0.5885601E-02 Ex_ueg -0.1146460E-01 Ec_ueg -0.2084780E-02 Delta_ex -0.1074969E-01 Delta_ec 0.5901532E-02 Delta_et -0.6059220E-01 Pxc 0.5499188E+01 Qxc -0.1821508E+01 3,-1 90 3 -1 -1.938553 0.937105 2.329034 Rho 0.9456754E-02 |GRAD(Rho)| 0.1827646E-12 GRAD(Rho)x 0.8465589E-13 GRAD(Rho)y -0.1396521E-12 GRAD(Rho)z 0.8205833E-13 Laplacian 0.3792586E-01 (-1/4)Del**2(Rho)) -0.9481465E-02 Diamond 0.2516361E-02 Metallicity 0.7683892E+00 Ellipticity 0.2115287E+00 Gb(Abramov) 0.7535219E-02 Vb(Abramov) -0.5588973E-02 Hb(Abramov) 0.1946246E-02 Ex_ueg -0.1476980E-02 Ec_ueg -0.3434748E-03 Delta_ex -0.2315277E-02 Delta_ec 0.1498399E-02 Delta_et -0.9734459E-02 Pxc 0.4300111E+01 Qxc -0.1545167E+01 3,-1 91 3 -1 -1.950500 0.890905 0.711944 Rho 0.4459779E-01 |GRAD(Rho)| 0.1622242E-11 GRAD(Rho)x 0.1524358E-11 GRAD(Rho)y -0.4349595E-12 GRAD(Rho)z -0.3446895E-12 Laplacian 0.1184078E+00 (-1/4)Del**2(Rho)) -0.2960194E-01 Diamond 0.7826027E-01 Metallicity 0.3264038E+01 Ellipticity 0.4847011E-02 Gb(Abramov) 0.3583827E-01 Vb(Abramov) -0.4207460E-01 Hb(Abramov) -0.6236328E-02 Ex_ueg -0.1168072E-01 Ec_ueg -0.2118510E-02 Delta_ex -0.1082017E-01 Delta_ec 0.5939895E-02 Delta_et -0.6124024E-01 Pxc 0.5513646E+01 Qxc -0.1821610E+01 3,-1 92 3 +1 -1.765993 0.246049 -1.654777 Rho 0.6690924E-02 |GRAD(Rho)| 0.5128476E-16 GRAD(Rho)x -0.5615600E-17 GRAD(Rho)y 0.4359529E-16 GRAD(Rho)z 0.2642049E-16 Laplacian 0.2522628E-01 (-1/4)Del**2(Rho)) -0.6306571E-02 Diamond 0.7411521E-03 Metallicity 0.6489882E+00 Ellipticity -0.2745135E+01 Gb(Abramov) 0.4886529E-02 Vb(Abramov) -0.3466487E-02 Hb(Abramov) 0.1420042E-02 Ex_ueg -0.9311791E-03 Ec_ueg -0.2203905E-03 Delta_ex -0.1246860E-02 Delta_ec 0.6488111E-03 Delta_et -0.3901004E-02 Pxc 0.4225132E+01 Qxc -0.1921761E+01 3,+1 93 3 -1 -2.117395 1.500548 -1.194438 Rho 0.3072344E+00 |GRAD(Rho)| 0.7055913E-15 GRAD(Rho)x -0.1364768E-15 GRAD(Rho)y -0.4757674E-15 GRAD(Rho)z -0.5028703E-15 Laplacian -0.1547286E+01 (-1/4)Del**2(Rho)) 0.3868215E+00 Diamond 0.5254944E+01 Metallicity -0.6230063E+01 Ellipticity 0.7162789E-03 Gb(Abramov) 0.1437727E+00 Vb(Abramov) -0.6743669E+00 Hb(Abramov) -0.5305942E+00 Ex_ueg -0.1531128E+00 Ec_ueg -0.1921080E-01 Delta_ex 0.1512322E+00 Delta_ec 0.5470971E-01 Delta_et -0.1274556E+01 Pxc 0.7970144E+01 Qxc 0.2764267E+01 3,-1 94 3 -1 -2.125915 1.499069 1.175378 Rho 0.3061268E+00 |GRAD(Rho)| 0.6113336E-10 GRAD(Rho)x 0.5018510E-10 GRAD(Rho)y 0.3400822E-10 GRAD(Rho)z 0.7885693E-11 Laplacian -0.1537487E+01 (-1/4)Del**2(Rho)) 0.3843717E+00 Diamond 0.5208646E+01 Metallicity -0.6232141E+01 Ellipticity 0.5864076E-03 Gb(Abramov) 0.1429953E+00 Vb(Abramov) -0.6703623E+00 Hb(Abramov) -0.5273670E+00 Ex_ueg -0.1523773E+00 Ec_ueg -0.1913017E-01 Delta_ex 0.1500232E+00 Delta_ec 0.5443035E-01 Delta_et -0.1265932E+01 Pxc 0.7965286E+01 Qxc 0.2756241E+01 3,-1 95 3 -1 -1.346362 -3.058630 0.212985 Rho 0.4247271E-01 |GRAD(Rho)| 0.3996439E-15 GRAD(Rho)x -0.2232604E-16 GRAD(Rho)y -0.4910584E-16 GRAD(Rho)z 0.3959866E-15 Laplacian 0.1213148E+00 (-1/4)Del**2(Rho)) -0.3032870E-01 Diamond 0.7540874E-01 Metallicity 0.2936856E+01 Ellipticity 0.8915610E-02 Gb(Abramov) 0.3506430E-01 Vb(Abramov) -0.3979991E-01 Hb(Abramov) -0.4735605E-02 Ex_ueg -0.1094456E-01 Ec_ueg -0.2003225E-02 Delta_ex -0.1098686E-01 Delta_ec 0.6119813E-02 Delta_et -0.6219924E-01 Pxc 0.5463470E+01 Qxc -0.1795294E+01 3,-1 96 3 +3 -0.893550 -1.788698 0.032966 Rho 0.3759617E-02 |GRAD(Rho)| 0.8737083E-17 GRAD(Rho)x -0.1681360E-18 GRAD(Rho)y 0.7904511E-17 GRAD(Rho)z 0.3718475E-17 Laplacian 0.1494414E-01 (-1/4)Del**2(Rho)) -0.3736035E-02 Diamond 0.1365157E-03 Metallicity 0.4191616E+00 Ellipticity -0.8714194E+00 Gb(Abramov) 0.2751690E-02 Vb(Abramov) -0.1767346E-02 Hb(Abramov) 0.9843445E-03 Ex_ueg -0.4317607E-03 Ec_ueg -0.9393090E-04 Delta_ex -0.5667742E-03 Delta_ec 0.2254271E-03 Delta_et -0.1224780E-02 Pxc 0.4596578E+01 Qxc -0.2514224E+01 3,+3 97 3 +3 1.197555 1.072958 1.690154 Rho 0.4011020E-02 |GRAD(Rho)| 0.7856927E-17 GRAD(Rho)x -0.5373730E-17 GRAD(Rho)y -0.1405897E-20 GRAD(Rho)z -0.5731869E-17 Laplacian 0.1671233E-01 (-1/4)Del**2(Rho)) -0.4178083E-02 Diamond 0.1282692E-03 Metallicity 0.4175106E+00 Ellipticity -0.3200468E+00 Gb(Abramov) 0.3076121E-02 Vb(Abramov) -0.1974159E-02 Hb(Abramov) 0.1101962E-02 Ex_ueg -0.4706790E-03 Ec_ueg -0.1046044E-03 Delta_ex -0.5955991E-03 Delta_ec 0.1668529E-03 Delta_et -0.9959762E-03 Pxc 0.4499609E+01 Qxc -0.3569606E+01 3,+3 98 3 -1 -0.111439 2.289893 0.841160 Rho 0.4326756E-01 |GRAD(Rho)| 0.1034930E-15 GRAD(Rho)x 0.2560125E-16 GRAD(Rho)y -0.6947258E-16 GRAD(Rho)z -0.7231141E-16 Laplacian 0.1652541E+00 (-1/4)Del**2(Rho)) -0.4131353E-01 Diamond 0.6713743E-01 Metallicity 0.2223642E+01 Ellipticity 0.1596108E-01 Gb(Abramov) 0.4285344E-01 Vb(Abramov) -0.4439335E-01 Hb(Abramov) -0.1539908E-02 Ex_ueg -0.1121850E-01 Ec_ueg -0.2046256E-02 Delta_ex -0.1303068E-01 Delta_ec 0.4772115E-02 Delta_et -0.4840934E-01 Pxc 0.5482453E+01 Qxc -0.2730587E+01 3,-1 99 3 -1 -0.203006 2.372701 2.352877 Rho 0.1455651E+00 |GRAD(Rho)| 0.1156040E-14 GRAD(Rho)x -0.3122502E-15 GRAD(Rho)y 0.9395696E-15 GRAD(Rho)z -0.5967720E-15 Laplacian 0.6063563E+00 (-1/4)Del**2(Rho)) -0.1515891E+00 Diamond 0.1183836E+01 Metallicity 0.4577699E+01 Ellipticity 0.1381932E-01 Gb(Abramov) 0.2167143E+00 Vb(Abramov) -0.2818394E+00 Hb(Abramov) -0.6512516E-01 Ex_ueg -0.5655374E-01 Ec_ueg -0.8160222E-02 Delta_ex -0.6462436E-01 Delta_ec 0.1547264E-01 Delta_et -0.2050387E+00 Pxc 0.6930416E+01 Qxc -0.4176686E+01 3,-1 100 3 -1 -0.670073 3.551532 -0.804215 Rho 0.1378859E+00 |GRAD(Rho)| 0.8381029E-12 GRAD(Rho)x -0.1592045E-12 GRAD(Rho)y 0.3504806E-12 GRAD(Rho)z 0.7444687E-12 Laplacian 0.5415257E+00 (-1/4)Del**2(Rho)) -0.1353814E+00 Diamond 0.9949897E+00 Metallicity 0.4683032E+01 Ellipticity 0.3207216E-01 Gb(Abramov) 0.1959202E+00 Vb(Abramov) -0.2564590E+00 Hb(Abramov) -0.6053879E-01 Ex_ueg -0.5261120E-01 Ec_ueg -0.7672606E-02 Delta_ex -0.5700521E-01 Delta_ec 0.1408963E-01 Delta_et -0.1853941E+00 Pxc 0.6857018E+01 Qxc -0.4045899E+01 3,-1 101 3 +1 -0.306480 2.718233 -0.020577 Rho 0.2521921E-01 |GRAD(Rho)| 0.2162256E-14 GRAD(Rho)x 0.1940935E-14 GRAD(Rho)y 0.9385598E-15 GRAD(Rho)z -0.1649999E-15 Laplacian 0.9540962E-01 (-1/4)Del**2(Rho)) -0.2385240E-01 Diamond 0.1254841E-01 Metallicity 0.1566415E+01 Ellipticity -0.4146864E+01 Gb(Abramov) 0.2212873E-01 Vb(Abramov) -0.2040505E-01 Hb(Abramov) 0.1723676E-02 Ex_ueg -0.5462108E-02 Ec_ueg -0.1099757E-02 Delta_ex -0.5939124E-02 Delta_ec 0.1603506E-02 Delta_et -0.1418819E-01 Pxc 0.4966649E+01 Qxc -0.3703837E+01 3,+1 102 3 -1 -0.678475 3.552867 0.790745 Rho 0.1401938E+00 |GRAD(Rho)| 0.4533100E-15 GRAD(Rho)x -0.1349493E-16 GRAD(Rho)y -0.1892407E-15 GRAD(Rho)z 0.4116987E-15 Laplacian 0.5520036E+00 (-1/4)Del**2(Rho)) -0.1380009E+00 Diamond 0.1032956E+01 Metallicity 0.4723012E+01 Ellipticity 0.3658586E-01 Gb(Abramov) 0.2006306E+00 Vb(Abramov) -0.2632603E+00 Hb(Abramov) -0.6262969E-01 Ex_ueg -0.5378857E-01 Ec_ueg -0.7818759E-02 Delta_ex -0.5832445E-01 Delta_ec 0.1427117E-01 Delta_et -0.1881904E+00 Pxc 0.6879425E+01 Qxc -0.4086872E+01 3,-1 103 3 -1 -0.711489 3.815093 -2.308348 Rho 0.2411290E+00 |GRAD(Rho)| 0.8914269E-14 GRAD(Rho)x 0.8133359E-14 GRAD(Rho)y -0.7873476E-15 GRAD(Rho)z 0.3562688E-14 Laplacian 0.8858868E+00 (-1/4)Del**2(Rho)) -0.2214717E+00 Diamond 0.3141536E+01 Metallicity 0.7266368E+01 Ellipticity 0.3268741E-02 Gb(Abramov) 0.4158636E+00 Vb(Abramov) -0.6102555E+00 Hb(Abramov) -0.1943919E+00 Ex_ueg -0.1108454E+00 Ec_ueg -0.1451719E-01 Delta_ex -0.1071150E+00 Delta_ec 0.1945452E-01 Delta_et -0.2691293E+00 Pxc 0.7635457E+01 Qxc -0.5505920E+01 3,-1 104 3 +1 -1.794387 2.439090 -0.005014 Rho 0.7470346E-02 |GRAD(Rho)| 0.8143438E-17 GRAD(Rho)x 0.4147647E-17 GRAD(Rho)y 0.3088902E-17 GRAD(Rho)z 0.6290572E-17 Laplacian 0.3243968E-01 (-1/4)Del**2(Rho)) -0.8109919E-02 Diamond 0.9032495E-03 Metallicity 0.6064167E+00 Ellipticity -0.1504931E+01 Gb(Abramov) 0.6226278E-02 Vb(Abramov) -0.4342637E-02 Hb(Abramov) 0.1883641E-02 Ex_ueg -0.1078548E-02 Ec_ueg -0.2547233E-03 Delta_ex -0.1531838E-02 Delta_ec 0.6375845E-03 Delta_et -0.4049261E-02 Pxc 0.4234193E+01 Qxc -0.2402565E+01 3,+1 105 3 +3 -1.459938 2.004331 -0.004906 Rho 0.6751250E-02 |GRAD(Rho)| 0.3590513E-16 GRAD(Rho)x 0.3213731E-16 GRAD(Rho)y -0.1427119E-16 GRAD(Rho)z 0.7259821E-17 Laplacian 0.2930331E-01 (-1/4)Del**2(Rho)) -0.7325827E-02 Diamond 0.3995434E-03 Metallicity 0.5671137E+00 Ellipticity -0.6121210E+00 Gb(Abramov) 0.5576314E-02 Vb(Abramov) -0.3826801E-02 Hb(Abramov) 0.1749513E-02 Ex_ueg -0.9423899E-03 Ec_ueg -0.2230376E-03 Delta_ex -0.1157566E-02 Delta_ec 0.2294683E-03 Delta_et -0.1631016E-02 Pxc 0.4225252E+01 Qxc -0.5044556E+01 3,+3 106 3 -1 -0.734405 3.816128 2.294059 Rho 0.2413553E+00 |GRAD(Rho)| 0.1154051E-10 GRAD(Rho)x -0.2983871E-11 GRAD(Rho)y 0.8557556E-11 GRAD(Rho)z 0.7144796E-11 Laplacian 0.8883820E+00 (-1/4)Del**2(Rho)) -0.2220955E+00 Diamond 0.3152116E+01 Metallicity 0.7257298E+01 Ellipticity 0.4617957E-02 Gb(Abramov) 0.4166992E+00 Vb(Abramov) -0.6113029E+00 Hb(Abramov) -0.1946037E+00 Ex_ueg -0.1109841E+00 Ec_ueg -0.1453285E-01 Delta_ex -0.1074334E+00 Delta_ec 0.1948662E-01 Delta_et -0.2695041E+00 Pxc 0.7636775E+01 Qxc -0.5513190E+01 3,-1 107 3 -1 -0.018695 0.871136 3.216308 Rho 0.1346825E+00 |GRAD(Rho)| 0.1996687E-12 GRAD(Rho)x -0.1687308E-12 GRAD(Rho)y -0.1067468E-12 GRAD(Rho)z 0.1620930E-14 Laplacian 0.5586553E+00 (-1/4)Del**2(Rho)) -0.1396638E+00 Diamond 0.1004102E+01 Metallicity 0.4365037E+01 Ellipticity 0.1963224E-02 Gb(Abramov) 0.1947155E+00 Vb(Abramov) -0.2497672E+00 Hb(Abramov) -0.5505168E-01 Ex_ueg -0.5098785E-01 Ec_ueg -0.7470307E-02 Delta_ex -0.5854578E-01 Delta_ec 0.1474573E-01 Delta_et -0.1935673E+00 Pxc 0.6825402E+01 Qxc -0.3970354E+01 3,-1 108 3 -1 -0.031827 0.861801 -3.228957 Rho 0.1365269E+00 |GRAD(Rho)| 0.5634313E-16 GRAD(Rho)x -0.5434563E-17 GRAD(Rho)y -0.4919567E-16 GRAD(Rho)z -0.2692210E-16 Laplacian 0.5637323E+00 (-1/4)Del**2(Rho)) -0.1409331E+00 Diamond 0.1028910E+01 Metallicity 0.4424903E+01 Ellipticity 0.2983581E-02 Gb(Abramov) 0.1978912E+00 Vb(Abramov) -0.2548494E+00 Hb(Abramov) -0.5695817E-01 Ex_ueg -0.5192094E-01 Ec_ueg -0.7586700E-02 Delta_ex -0.5926104E-01 Delta_ec 0.1481087E-01 Delta_et -0.1948021E+00 Pxc 0.6843679E+01 Qxc -0.4001185E+01 3,-1 109 3 -1 -0.194857 2.366347 -2.370590 Rho 0.1435831E+00 |GRAD(Rho)| 0.2265527E-15 GRAD(Rho)x -0.3887542E-16 GRAD(Rho)y 0.1915650E-15 GRAD(Rho)z 0.1145324E-15 Laplacian 0.5978949E+00 (-1/4)Del**2(Rho)) -0.1494737E+00 Diamond 0.1148702E+01 Metallicity 0.4537612E+01 Ellipticity 0.1457907E-01 Gb(Abramov) 0.2126914E+00 Vb(Abramov) -0.2759091E+00 Hb(Abramov) -0.6321771E-01 Ex_ueg -0.5552939E-01 Ec_ueg -0.8034015E-02 Delta_ex -0.6351391E-01 Delta_ec 0.1531678E-01 Delta_et -0.2025887E+00 Pxc 0.6911786E+01 Qxc -0.4146689E+01 3,-1 110 3 +1 0.892648 2.479976 -0.618370 Rho 0.2616224E-01 |GRAD(Rho)| 0.7403627E-16 GRAD(Rho)x -0.1827587E-17 GRAD(Rho)y 0.6869522E-16 GRAD(Rho)z -0.2754987E-16 Laplacian 0.1046926E+00 (-1/4)Del**2(Rho)) -0.2617314E-01 Diamond 0.1539297E-01 Metallicity 0.1517593E+01 Ellipticity -0.5202090E+01 Gb(Abramov) 0.2406879E-01 Vb(Abramov) -0.2196444E-01 Hb(Abramov) 0.2104350E-02 Ex_ueg -0.5736120E-02 Ec_ueg -0.1147407E-02 Delta_ex -0.6674377E-02 Delta_ec 0.1925526E-02 Delta_et -0.1715660E-01 Pxc 0.4999201E+01 Qxc -0.3466261E+01 3,+1 111 3 +1 0.859604 2.490991 0.644569 Rho 0.2617224E-01 |GRAD(Rho)| 0.4082939E-15 GRAD(Rho)x -0.3802963E-15 GRAD(Rho)y 0.3223623E-16 GRAD(Rho)z 0.1450499E-15 Laplacian 0.1044930E+00 (-1/4)Del**2(Rho)) -0.2612326E-01 Diamond 0.1541251E-01 Metallicity 0.1521460E+01 Ellipticity -0.5428538E+01 Gb(Abramov) 0.2403975E-01 Vb(Abramov) -0.2195625E-01 Hb(Abramov) 0.2083502E-02 Ex_ueg -0.5739044E-02 Ec_ueg -0.1147914E-02 Delta_ex -0.6666498E-02 Delta_ec 0.1929298E-02 Delta_et -0.1719048E-01 Pxc 0.4999542E+01 Qxc -0.3455400E+01 3,+1 112 3 +1 1.501779 1.363452 2.150975 Rho 0.4708761E-02 |GRAD(Rho)| 0.1728466E-12 GRAD(Rho)x -0.4826439E-13 GRAD(Rho)y 0.1256922E-12 GRAD(Rho)z -0.1083880E-12 Laplacian 0.1920637E-01 (-1/4)Del**2(Rho)) -0.4801593E-02 Diamond 0.4171143E-03 Metallicity 0.4746196E+00 Ellipticity -0.2770495E+01 Gb(Abramov) 0.3580883E-02 Vb(Abramov) -0.2360174E-02 Hb(Abramov) 0.1220709E-02 Ex_ueg -0.5828999E-03 Ec_ueg -0.1344012E-03 Delta_ex -0.9479308E-03 Delta_ec 0.6118490E-03 Delta_et -0.3260597E-02 Pxc 0.4337013E+01 Qxc -0.1549289E+01 3,+1 113 3 -1 2.717829 1.900819 -0.704999 Rho 0.1503505E+00 |GRAD(Rho)| 0.2500245E-13 GRAD(Rho)x -0.2064911E-13 GRAD(Rho)y 0.1402188E-13 GRAD(Rho)z 0.1457249E-14 Laplacian 0.6259970E+00 (-1/4)Del**2(Rho)) -0.1564993E+00 Diamond 0.1274797E+01 Metallicity 0.4679676E+01 Ellipticity 0.1495862E-01 Gb(Abramov) 0.2263938E+00 Vb(Abramov) -0.2962884E+00 Hb(Abramov) -0.6989456E-01 Ex_ueg -0.5904616E-01 Ec_ueg -0.8465957E-02 Delta_ex -0.6729110E-01 Delta_ec 0.1592080E-01 Delta_et -0.2121149E+00 Pxc 0.6974541E+01 Qxc -0.4226615E+01 3,-1 114 3 -1 2.720339 1.878234 0.697115 Rho 0.1780682E+00 |GRAD(Rho)| 0.1649241E-15 GRAD(Rho)x 0.6979551E-17 GRAD(Rho)y -0.1254151E-15 GRAD(Rho)z 0.1068752E-15 Laplacian 0.7410189E+00 (-1/4)Del**2(Rho)) -0.1852547E+00 Diamond 0.1824016E+01 Metallicity 0.5241163E+01 Ellipticity 0.3367481E-01 Gb(Abramov) 0.2853282E+00 Vb(Abramov) -0.3854016E+00 Hb(Abramov) -0.1000734E+00 Ex_ueg -0.7398893E-01 Ec_ueg -0.1026389E-01 Delta_ex -0.8287724E-01 Delta_ec 0.1769669E-01 Delta_et -0.2397445E+00 Pxc 0.7208666E+01 Qxc -0.4683207E+01 3,-1 115 3 -1 3.235660 3.141043 0.025902 Rho 0.2389917E+00 |GRAD(Rho)| 0.1239912E-13 GRAD(Rho)x -0.9727787E-14 GRAD(Rho)y -0.7688186E-14 GRAD(Rho)z 0.1287871E-16 Laplacian 0.8757292E+00 (-1/4)Del**2(Rho)) -0.2189323E+00 Diamond 0.3078912E+01 Metallicity 0.7242382E+01 Ellipticity 0.4394217E-02 Gb(Abramov) 0.4102201E+00 Vb(Abramov) -0.6015079E+00 Hb(Abramov) -0.1912878E+00 Ex_ueg -0.1095373E+00 Ec_ueg -0.1436944E-01 Delta_ex -0.1056755E+00 Delta_ec 0.1934453E-01 Delta_et -0.2678057E+00 Pxc 0.7622936E+01 Qxc -0.5462811E+01 3,-1 116 3 +1 -1.084967 1.429435 0.695707 Rho 0.1274492E-01 |GRAD(Rho)| 0.2390666E-14 GRAD(Rho)x -0.6326651E-15 GRAD(Rho)y -0.2163669E-14 GRAD(Rho)z -0.7959627E-15 Laplacian 0.5437556E-01 (-1/4)Del**2(Rho)) -0.1359389E-01 Diamond 0.2556276E-02 Metallicity 0.8812615E+00 Ellipticity -0.1548571E+01 Gb(Abramov) 0.1105922E-01 Vb(Abramov) -0.8524554E-02 Hb(Abramov) 0.2534668E-02 Ex_ueg -0.2198710E-02 Ec_ueg -0.4940656E-03 Delta_ex -0.2766301E-02 Delta_ec 0.7961386E-03 Delta_et -0.5990916E-02 Pxc 0.4450240E+01 Qxc -0.3474648E+01 3,+1 117 3 +1 -1.080829 1.429890 -0.697755 Rho 0.1261279E-01 |GRAD(Rho)| 0.1314996E-16 GRAD(Rho)x 0.8953687E-17 GRAD(Rho)y 0.7931348E-17 GRAD(Rho)z 0.5463215E-17 Laplacian 0.5381444E-01 (-1/4)Del**2(Rho)) -0.1345361E-01 Diamond 0.2499680E-02 Metallicity 0.8751168E+00 Ellipticity -0.1546281E+01 Gb(Abramov) 0.1093132E-01 Vb(Abramov) -0.8409030E-02 Hb(Abramov) 0.2522290E-02 Ex_ueg -0.2168368E-02 Ec_ueg -0.4879307E-03 Delta_ex -0.2731870E-02 Delta_ec 0.7906455E-03 Delta_et -0.5932136E-02 Pxc 0.4444009E+01 Qxc -0.3455240E+01 3,+1 118 3 -1 -0.373627 -3.074905 -1.568077 Rho 0.1451921E+00 |GRAD(Rho)| 0.2638352E-15 GRAD(Rho)x -0.2553025E-15 GRAD(Rho)y -0.5895476E-16 GRAD(Rho)z 0.3088621E-16 Laplacian 0.5467137E+00 (-1/4)Del**2(Rho)) -0.1366784E+00 Diamond 0.1085255E+01 Metallicity 0.5055432E+01 Ellipticity 0.1124253E+00 Gb(Abramov) 0.2062804E+00 Vb(Abramov) -0.2758823E+00 Hb(Abramov) -0.6960194E-01 Ex_ueg -0.5636063E-01 Ec_ueg -0.8136454E-02 Delta_ex -0.5845118E-01 Delta_ec 0.1435235E-01 Delta_et -0.1909880E+00 Pxc 0.6926927E+01 Qxc -0.4072586E+01 3,-1 119 3 -1 -0.499432 -3.095886 1.586655 Rho 0.2057043E+00 |GRAD(Rho)| 0.9518632E-13 GRAD(Rho)x 0.8879128E-13 GRAD(Rho)y -0.3375474E-14 GRAD(Rho)z 0.3413430E-13 Laplacian 0.7807032E+00 (-1/4)Del**2(Rho)) -0.1951758E+00 Diamond 0.2280906E+01 Metallicity 0.6327024E+01 Ellipticity 0.2144449E-01 Gb(Abramov) 0.3359309E+00 Vb(Abramov) -0.4766859E+00 Hb(Abramov) -0.1407551E+00 Ex_ueg -0.8968288E-01 Ec_ueg -0.1210066E-01 Delta_ex -0.9055056E-01 Delta_ec 0.1787632E-01 Delta_et -0.2450341E+00 Pxc 0.7411406E+01 Qxc -0.5065391E+01 3,-1 120 3 +1 -1.472992 1.130983 2.463685 Rho 0.8188978E-02 |GRAD(Rho)| 0.2085164E-16 GRAD(Rho)x 0.1818867E-16 GRAD(Rho)y -0.1649358E-17 GRAD(Rho)z 0.1006195E-16 Laplacian 0.3681944E-01 (-1/4)Del**2(Rho)) -0.9204860E-02 Diamond 0.1133071E-02 Metallicity 0.6226616E+00 Ellipticity -0.1492614E+01 Gb(Abramov) 0.7091826E-02 Vb(Abramov) -0.4978791E-02 Hb(Abramov) 0.2113035E-02 Ex_ueg -0.1219059E-02 Ec_ueg -0.2866275E-03 Delta_ex -0.1763025E-02 Delta_ec 0.6995931E-03 Delta_et -0.4572164E-02 Pxc 0.4253111E+01 Qxc -0.2520073E+01 3,+1 121 3 -1 -1.353460 2.605681 -1.616587 Rho 0.1503571E+00 |GRAD(Rho)| 0.1689660E-15 GRAD(Rho)x 0.1667503E-15 GRAD(Rho)y 0.1409463E-17 GRAD(Rho)z -0.2723719E-16 Laplacian 0.5745099E+00 (-1/4)Del**2(Rho)) -0.1436275E+00 Diamond 0.1184227E+01 Metallicity 0.5099437E+01 Ellipticity 0.9610192E-01 Gb(Abramov) 0.2178215E+00 Vb(Abramov) -0.2920156E+00 Hb(Abramov) -0.7419406E-01 Ex_ueg -0.5904961E-01 Ec_ueg -0.8466378E-02 Delta_ex -0.6189838E-01 Delta_ec 0.1486326E-01 Delta_et -0.1986080E+00 Pxc 0.6974601E+01 Qxc -0.4164524E+01 3,-1 122 3 +3 0.553764 3.160124 0.000889 Rho 0.1250530E-01 |GRAD(Rho)| 0.1865235E-12 GRAD(Rho)x 0.1795365E-12 GRAD(Rho)y -0.5049245E-13 GRAD(Rho)z 0.2857289E-14 Laplacian 0.5747648E-01 (-1/4)Del**2(Rho)) -0.1436912E-01 Diamond 0.1308982E-02 Metallicity 0.8077551E+00 Ellipticity -0.6841922E+00 Gb(Abramov) 0.1151387E-01 Vb(Abramov) -0.8658616E-02 Hb(Abramov) 0.2855251E-02 Ex_ueg -0.2143765E-02 Ec_ueg -0.4829453E-03 Delta_ex -0.2547604E-02 Delta_ec 0.1951136E-03 Delta_et -0.1891679E-02 Pxc 0.4438939E+01 Qxc -0.1305703E+02 3,+3 123 3 -1 -1.369138 2.604635 1.603713 Rho 0.1515996E+00 |GRAD(Rho)| 0.7676536E-15 GRAD(Rho)x 0.2214754E-15 GRAD(Rho)y 0.7263070E-15 GRAD(Rho)z -0.1127774E-15 Laplacian 0.5778707E+00 (-1/4)Del**2(Rho)) -0.1444677E+00 Diamond 0.1204270E+01 Metallicity 0.5139799E+01 Ellipticity 0.9770039E-01 Gb(Abramov) 0.2200676E+00 Vb(Abramov) -0.2956675E+00 Hb(Abramov) -0.7559990E-01 Ex_ueg -0.5970114E-01 Ec_ueg -0.8545993E-02 Delta_ex -0.6239875E-01 Delta_ec 0.1494240E-01 Delta_et -0.1999523E+00 Pxc 0.6985864E+01 Qxc -0.4175951E+01 3,-1 124 3 -1 -0.133218 -0.002998 -4.506170 Rho 0.2322457E+00 |GRAD(Rho)| 0.4680364E-15 GRAD(Rho)x -0.1055011E-16 GRAD(Rho)y 0.1143156E-15 GRAD(Rho)z -0.4537386E-15 Laplacian 0.8545198E+00 (-1/4)Del**2(Rho)) -0.2136299E+00 Diamond 0.2905835E+01 Metallicity 0.7076264E+01 Ellipticity 0.1815356E-01 Gb(Abramov) 0.3943703E+00 Vb(Abramov) -0.5751106E+00 Hb(Abramov) -0.1807403E+00 Ex_ueg -0.1054343E+00 Ec_ueg -0.1390473E-01 Delta_ex -0.1023674E+00 Delta_ec 0.1906794E-01 Delta_et -0.2638234E+00 Pxc 0.7582623E+01 Qxc -0.5368561E+01 3,-1 125 3 +1 -1.287570 -0.079626 -1.629126 Rho 0.6398476E-02 |GRAD(Rho)| 0.1268481E-16 GRAD(Rho)x 0.6238575E-17 GRAD(Rho)y 0.5206606E-18 GRAD(Rho)z 0.1103239E-16 Laplacian 0.2559473E-01 (-1/4)Del**2(Rho)) -0.6398684E-02 Diamond 0.6482370E-03 Metallicity 0.5937315E+00 Ellipticity -0.1831898E+01 Gb(Abramov) 0.4898972E-02 Vb(Abramov) -0.3399261E-02 Hb(Abramov) 0.1499711E-02 Ex_ueg -0.8773114E-03 Ec_ueg -0.2075826E-03 Delta_ex -0.1213106E-02 Delta_ec 0.5870027E-03 Delta_et -0.3517738E-02 Pxc 0.4226324E+01 Qxc -0.2066610E+01 3,+1 126 3 -1 0.162245 -0.368899 2.374612 Rho 0.4588123E-01 |GRAD(Rho)| 0.8165402E-16 GRAD(Rho)x 0.2900474E-16 GRAD(Rho)y -0.2348325E-16 GRAD(Rho)z -0.7262672E-16 Laplacian 0.1770607E+00 (-1/4)Del**2(Rho)) -0.4426517E-01 Diamond 0.8007651E-01 Metallicity 0.2288492E+01 Ellipticity 0.1140489E-01 Gb(Abramov) 0.4639352E-01 Vb(Abramov) -0.4852188E-01 Hb(Abramov) -0.2128359E-02 Ex_ueg -0.1213105E-01 Ec_ueg -0.2188501E-02 Delta_ex -0.1427381E-01 Delta_ec 0.5298005E-02 Delta_et -0.5462224E-01 Pxc 0.5543087E+01 Qxc -0.2694186E+01 3,-1 127 3 -1 0.082002 -0.256245 -0.501747 Rho 0.1930545E+00 |GRAD(Rho)| 0.3728583E-15 GRAD(Rho)x 0.1619696E-15 GRAD(Rho)y -0.2001200E-15 GRAD(Rho)z -0.2697057E-15 Laplacian 0.6212332E+00 (-1/4)Del**2(Rho)) -0.1553083E+00 Diamond 0.1887849E+01 Metallicity 0.7153057E+01 Ellipticity 0.1382403E-01 Gb(Abramov) 0.2886937E+00 Vb(Abramov) -0.4220791E+00 Hb(Abramov) -0.1333854E+00 Ex_ueg -0.8240588E-01 Ec_ueg -0.1125457E-01 Delta_ex -0.7236060E-01 Delta_ec 0.1709451E-01 Delta_et -0.2419482E+00 Pxc 0.7321993E+01 Qxc -0.4232973E+01 3,-1 128 3 -1 0.068579 -0.257757 0.526026 Rho 0.1954056E+00 |GRAD(Rho)| 0.3812620E-15 GRAD(Rho)x -0.2188941E-15 GRAD(Rho)y 0.9595131E-16 GRAD(Rho)z -0.2970512E-15 Laplacian 0.6448594E+00 (-1/4)Del**2(Rho)) -0.1612149E+00 Diamond 0.1982003E+01 Metallicity 0.7031423E+01 Ellipticity 0.1568901E-01 Gb(Abramov) 0.2964049E+00 Vb(Abramov) -0.4315949E+00 Hb(Abramov) -0.1351900E+00 Ex_ueg -0.8374672E-01 Ec_ueg -0.1141115E-01 Delta_ex -0.7529317E-01 Delta_ec 0.1761131E-01 Delta_et -0.2494360E+00 Pxc 0.7339026E+01 Qxc -0.4275273E+01 3,-1 129 3 +1 0.608625 3.443570 -0.000177 Rho 0.1281009E-01 |GRAD(Rho)| 0.2197539E-16 GRAD(Rho)x -0.1086192E-16 GRAD(Rho)y -0.1045863E-16 GRAD(Rho)z 0.1598604E-16 Laplacian 0.6079829E-01 (-1/4)Del**2(Rho)) -0.1519957E-01 Diamond 0.2192900E-02 Metallicity 0.7948934E+00 Ellipticity -0.1158754E+01 Gb(Abramov) 0.1214672E-01 Vb(Abramov) -0.9093871E-02 Hb(Abramov) 0.3052851E-02 Ex_ueg -0.2213713E-02 Ec_ueg -0.4970937E-03 Delta_ex -0.2915627E-02 Delta_ec 0.5660686E-03 Delta_et -0.4477959E-02 Pxc 0.4453313E+01 Qxc -0.5150661E+01 3,+1 130 3 -1 1.353898 2.019156 0.015035 Rho 0.4305789E-01 |GRAD(Rho)| 0.6382934E-14 GRAD(Rho)x 0.5752357E-14 GRAD(Rho)y 0.2765217E-14 GRAD(Rho)z 0.7627249E-16 Laplacian 0.1679214E+00 (-1/4)Del**2(Rho)) -0.4198035E-01 Diamond 0.6897337E-01 Metallicity 0.2170676E+01 Ellipticity 0.1641904E-01 Gb(Abramov) 0.4317452E-01 Vb(Abramov) -0.4436870E-01 Hb(Abramov) -0.1194173E-02 Ex_ueg -0.1114608E-01 Ec_ueg -0.2034895E-02 Delta_ex -0.1328809E-01 Delta_ec 0.4962166E-02 Delta_et -0.5029198E-01 Pxc 0.5477471E+01 Qxc -0.2677880E+01 3,-1 131 3 -1 3.879630 -0.710485 2.235727 Rho 0.2245678E+00 |GRAD(Rho)| 0.1177494E-12 GRAD(Rho)x 0.6387398E-13 GRAD(Rho)y -0.9332220E-13 GRAD(Rho)z 0.3280229E-13 Laplacian 0.7955990E+00 (-1/4)Del**2(Rho)) -0.1988998E+00 Diamond 0.2618885E+01 Metallicity 0.7186177E+01 Ellipticity 0.3658809E-02 Gb(Abramov) 0.3708213E+00 Vb(Abramov) -0.5427429E+00 Hb(Abramov) -0.1719216E+00 Ex_ueg -0.1008126E+00 Ec_ueg -0.1337885E-01 Delta_ex -0.9460073E-01 Delta_ec 0.1814145E-01 Delta_et -0.2514756E+00 Pxc 0.7535221E+01 Qxc -0.5214619E+01 3,-1 132 3 -1 -1.654235 0.040048 1.641170 Rho 0.6172988E-02 |GRAD(Rho)| 0.3034781E-14 GRAD(Rho)x 0.2847799E-14 GRAD(Rho)y -0.6461713E-15 GRAD(Rho)z -0.8260740E-15 Laplacian 0.2341497E-01 (-1/4)Del**2(Rho)) -0.5853743E-02 Diamond 0.7604009E-03 Metallicity 0.6113340E+00 Ellipticity 0.1169040E+01 Gb(Abramov) 0.4498927E-02 Vb(Abramov) -0.3144112E-02 Hb(Abramov) 0.1354816E-02 Ex_ueg -0.8363325E-03 Ec_ueg -0.1977353E-03 Delta_ex -0.1238074E-02 Delta_ec 0.7816153E-03 Delta_et -0.4504153E-02 Pxc 0.4229555E+01 Qxc -0.1583995E+01 3,-1 133 3 -1 -1.693944 0.044663 -1.622535 Rho 0.6746353E-02 |GRAD(Rho)| 0.2027436E-15 GRAD(Rho)x -0.1819207E-16 GRAD(Rho)y 0.1752702E-15 GRAD(Rho)z 0.1002715E-15 Laplacian 0.2561659E-01 (-1/4)Del**2(Rho)) -0.6404149E-02 Diamond 0.9584922E-03 Metallicity 0.6479480E+00 Ellipticity 0.9792236E+00 Gb(Abramov) 0.4961025E-02 Vb(Abramov) -0.3517901E-02 Hb(Abramov) 0.1443124E-02 Ex_ueg -0.9414786E-03 Ec_ueg -0.2228226E-03 Delta_ex -0.1391366E-02 Delta_ec 0.8784005E-03 Delta_et -0.5190359E-02 Pxc 0.4225238E+01 Qxc -0.1583976E+01 3,-1 134 3 +3 -1.035903 0.670581 1.726830 Rho 0.4784002E-02 |GRAD(Rho)| 0.7156798E-17 GRAD(Rho)x -0.4885916E-17 GRAD(Rho)y -0.5098096E-17 GRAD(Rho)z 0.1164902E-17 Laplacian 0.1936231E-01 (-1/4)Del**2(Rho)) -0.4840578E-02 Diamond 0.1514175E-03 Metallicity 0.4834018E+00 Ellipticity -0.5622973E+00 Gb(Abramov) 0.3617042E-02 Vb(Abramov) -0.2393507E-02 Hb(Abramov) 0.1223535E-02 Ex_ueg -0.5953516E-03 Ec_ueg -0.1376294E-03 Delta_ex -0.6845877E-03 Delta_ec 0.1277368E-03 Delta_et -0.8803358E-03 Pxc 0.4325759E+01 Qxc -0.5359361E+01 3,+3 135 3 -1 -1.055855 -0.176717 -3.347183 Rho 0.2299560E+00 |GRAD(Rho)| 0.2532193E-12 GRAD(Rho)x 0.2440044E-12 GRAD(Rho)y 0.1973051E-13 GRAD(Rho)z -0.6475007E-13 Laplacian 0.8938001E+00 (-1/4)Del**2(Rho)) -0.2234500E+00 Diamond 0.2962983E+01 Metallicity 0.6654477E+01 Ellipticity 0.1944582E-01 Gb(Abramov) 0.3967905E+00 Vb(Abramov) -0.5701311E+00 Hb(Abramov) -0.1733405E+00 Ex_ueg -0.1040506E+00 Ec_ueg -0.1374756E-01 Delta_ex -0.1065698E+00 Delta_ec 0.1959556E-01 Delta_et -0.2693058E+00 Pxc 0.7568659E+01 Qxc -0.5438467E+01 3,-1 136 3 -1 -1.035239 -0.173703 3.370952 Rho 0.2296278E+00 |GRAD(Rho)| 0.5382155E-13 GRAD(Rho)x -0.1497229E-13 GRAD(Rho)y -0.7000395E-14 GRAD(Rho)z -0.5122094E-13 Laplacian 0.8885913E+00 (-1/4)Del**2(Rho)) -0.2221478E+00 Diamond 0.2944479E+01 Metallicity 0.6677573E+01 Ellipticity 0.1616439E-01 Gb(Abramov) 0.3953333E+00 Vb(Abramov) -0.5685187E+00 Hb(Abramov) -0.1731854E+00 Ex_ueg -0.1038527E+00 Ec_ueg -0.1372506E-01 Delta_ex -0.1059309E+00 Delta_ec 0.1952805E-01 Delta_et -0.2685278E+00 Pxc 0.7566646E+01 Qxc -0.5424551E+01 3,-1 137 3 -1 0.358734 -2.525089 -2.688992 Rho 0.1521070E+00 |GRAD(Rho)| 0.5396965E-15 GRAD(Rho)x -0.3571769E-16 GRAD(Rho)y 0.1099652E-15 GRAD(Rho)z -0.5271662E-15 Laplacian 0.6139263E+00 (-1/4)Del**2(Rho)) -0.1534816E+00 Diamond 0.1264649E+01 Metallicity 0.4864958E+01 Ellipticity 0.5434747E-01 Gb(Abramov) 0.2267680E+00 Vb(Abramov) -0.3000543E+00 Hb(Abramov) -0.7328638E-01 Ex_ueg -0.5996771E-01 Ec_ueg -0.8578531E-02 Delta_ex -0.6615175E-01 Delta_ec 0.1551415E-01 Delta_et -0.2069014E+00 Pxc 0.6990440E+01 Qxc -0.4263963E+01 3,-1 138 3 +1 -1.741061 0.233725 1.671710 Rho 0.6129391E-02 |GRAD(Rho)| 0.3173499E-16 GRAD(Rho)x 0.9319099E-19 GRAD(Rho)y -0.1537696E-18 GRAD(Rho)z 0.3173448E-16 Laplacian 0.2304637E-01 (-1/4)Del**2(Rho)) -0.5761592E-02 Diamond 0.6099620E-03 Metallicity 0.6138180E+00 Ellipticity -0.2763398E+01 Gb(Abramov) 0.4430489E-02 Vb(Abramov) -0.3099387E-02 Hb(Abramov) 0.1331102E-02 Ex_ueg -0.8284663E-03 Ec_ueg -0.1958342E-03 Delta_ex -0.1123928E-02 Delta_ec 0.6033146E-03 Delta_et -0.3530808E-02 Pxc 0.4230446E+01 Qxc -0.1862921E+01 3,+1 139 3 -1 0.296859 -2.525001 2.705983 Rho 0.1373916E+00 |GRAD(Rho)| 0.7723435E-14 GRAD(Rho)x -0.7051090E-14 GRAD(Rho)y 0.5264073E-15 GRAD(Rho)z 0.3107486E-14 Laplacian 0.5356583E+00 (-1/4)Del**2(Rho)) -0.1339146E+00 Diamond 0.9744398E+00 Metallicity 0.4706077E+01 Ellipticity 0.5186681E-01 Gb(Abramov) 0.1943118E+00 Vb(Abramov) -0.2547090E+00 Hb(Abramov) -0.6039719E-01 Ex_ueg -0.5235988E-01 Ec_ueg -0.7641348E-02 Delta_ex -0.5627647E-01 Delta_ec 0.1383847E-01 Delta_et -0.1817653E+00 Pxc 0.6852179E+01 Qxc -0.4066668E+01 3,-1 140 3 -1 0.552190 -3.941247 2.222705 Rho 0.2227746E+00 |GRAD(Rho)| 0.2609227E-15 GRAD(Rho)x -0.4198573E-16 GRAD(Rho)y -0.1169854E-15 GRAD(Rho)z -0.2294172E-15 Laplacian 0.8067249E+00 (-1/4)Del**2(Rho)) -0.2016812E+00 Diamond 0.2619170E+01 Metallicity 0.6993005E+01 Ellipticity 0.1126043E-01 Gb(Abramov) 0.3695138E+00 Vb(Abramov) -0.5373463E+00 Hb(Abramov) -0.1678326E+00 Ex_ueg -0.9974075E-01 Ec_ueg -0.1325650E-01 Delta_ex -0.9566124E-01 Delta_ec 0.1832335E-01 Delta_et -0.2534289E+00 Pxc 0.7523910E+01 Qxc -0.5220729E+01 3,-1 141 3 -1 0.726580 -3.929854 -2.225971 Rho 0.2393856E+00 |GRAD(Rho)| 0.2623448E-14 GRAD(Rho)x 0.2510240E-14 GRAD(Rho)y -0.2211772E-15 GRAD(Rho)z -0.7295596E-15 Laplacian 0.8685566E+00 (-1/4)Del**2(Rho)) -0.2171392E+00 Diamond 0.3065236E+01 Metallicity 0.7322257E+01 Ellipticity 0.2432476E-02 Gb(Abramov) 0.4097509E+00 Vb(Abramov) -0.6023626E+00 Hb(Abramov) -0.1926117E+00 Ex_ueg -0.1097781E+00 Ec_ueg -0.1439665E-01 Delta_ex -0.1048844E+00 Delta_ec 0.1922903E-01 Delta_et -0.2664523E+00 Pxc 0.7625252E+01 Qxc -0.5454480E+01 3,-1 142 3 -1 1.572487 -2.693290 -1.961634 Rho 0.1406724E+00 |GRAD(Rho)| 0.1878547E-11 GRAD(Rho)x 0.4837532E-12 GRAD(Rho)y 0.1809356E-11 GRAD(Rho)z 0.1454391E-12 Laplacian 0.5704546E+00 (-1/4)Del**2(Rho)) -0.1426137E+00 Diamond 0.1068999E+01 Metallicity 0.4596282E+01 Ellipticity 0.3505187E-01 Gb(Abramov) 0.2043246E+00 Vb(Abramov) -0.2660354E+00 Hb(Abramov) -0.6171089E-01 Ex_ueg -0.5403354E-01 Ec_ueg -0.7849111E-02 Delta_ex -0.6029296E-01 Delta_ec 0.1468048E-01 Delta_et -0.1935710E+00 Pxc 0.6884033E+01 Qxc -0.4107017E+01 3,-1 143 3 -1 2.682491 -1.524064 -1.974865 Rho 0.1412194E+00 |GRAD(Rho)| 0.2296186E-14 GRAD(Rho)x 0.1020729E-14 GRAD(Rho)y -0.1700652E-14 GRAD(Rho)z -0.1156876E-14 Laplacian 0.5604701E+00 (-1/4)Del**2(Rho)) -0.1401175E+00 Diamond 0.1063059E+01 Metallicity 0.4708525E+01 Ellipticity 0.2430952E-01 Gb(Abramov) 0.2033695E+00 Vb(Abramov) -0.2666215E+00 Hb(Abramov) -0.6325196E-01 Ex_ueg -0.5431391E-01 Ec_ueg -0.7883823E-02 Delta_ex -0.5937864E-01 Delta_ec 0.1456140E-01 Delta_et -0.1924326E+00 Pxc 0.6889285E+01 Qxc -0.4077811E+01 3,-1 144 3 -1 2.689599 -1.602316 1.983524 Rho 0.1740982E+00 |GRAD(Rho)| 0.6386975E-15 GRAD(Rho)x -0.7379351E-16 GRAD(Rho)y -0.6342041E-15 GRAD(Rho)z 0.1655949E-16 Laplacian 0.6730789E+00 (-1/4)Del**2(Rho)) -0.1682697E+00 Diamond 0.1617737E+01 Metallicity 0.5557390E+01 Ellipticity 0.5700923E-01 Gb(Abramov) 0.2680365E+00 Vb(Abramov) -0.3678034E+00 Hb(Abramov) -0.9976683E-01 Ex_ueg -0.7179772E-01 Ec_ueg -0.1000360E-01 Delta_ex -0.7489518E-01 Delta_ec 0.1624600E-01 Delta_et -0.2197940E+00 Pxc 0.7177189E+01 Qxc -0.4610069E+01 3,-1 145 3 -1 -0.081156 0.022875 4.501424 Rho 0.2313927E+00 |GRAD(Rho)| 0.1430439E-14 GRAD(Rho)x -0.4203316E-16 GRAD(Rho)y -0.1882310E-15 GRAD(Rho)z -0.1417378E-14 Laplacian 0.8563778E+00 (-1/4)Del**2(Rho)) -0.2140945E+00 Diamond 0.2896444E+01 Metallicity 0.7017738E+01 Ellipticity 0.1799092E-01 Gb(Abramov) 0.3931394E+00 Vb(Abramov) -0.5721844E+00 Hb(Abramov) -0.1790450E+00 Ex_ueg -0.1049183E+00 Ec_ueg -0.1384614E-01 Delta_ex -0.1024760E+00 Delta_ec 0.1910156E-01 Delta_et -0.2641268E+00 Pxc 0.7577438E+01 Qxc -0.5364796E+01 3,-1 146 3 -1 0.003441 0.630726 0.008502 Rho 0.1830898E+00 |GRAD(Rho)| 0.2783378E-11 GRAD(Rho)x -0.7174123E-12 GRAD(Rho)y -0.2682739E-11 GRAD(Rho)z 0.1882149E-12 Laplacian 0.5363169E+00 (-1/4)Del**2(Rho)) -0.1340792E+00 Diamond 0.1534972E+01 Metallicity 0.7585172E+01 Ellipticity 0.4461178E-02 Gb(Abramov) 0.2588885E+00 Vb(Abramov) -0.3836978E+00 Hb(Abramov) -0.1248093E+00 Ex_ueg -0.7678400E-01 Ec_ueg -0.1059442E-01 Delta_ex -0.6170379E-01 Delta_ec 0.1503140E-01 Delta_et -0.2114001E+00 Pxc 0.7247586E+01 Qxc -0.4104992E+01 3,-1 147 3 -1 0.508385 3.303972 -1.511633 Rho 0.1517232E+00 |GRAD(Rho)| 0.1137736E-11 GRAD(Rho)x -0.1092372E-11 GRAD(Rho)y -0.2080053E-12 GRAD(Rho)z -0.2406291E-12 Laplacian 0.5988554E+00 (-1/4)Del**2(Rho)) -0.1497139E+00 Diamond 0.1230568E+01 Metallicity 0.4966430E+01 Ellipticity 0.3698827E-01 Gb(Abramov) 0.2237332E+00 Vb(Abramov) -0.2977524E+00 Hb(Abramov) -0.7401929E-01 Ex_ueg -0.5976601E-01 Ec_ueg -0.8553913E-02 Delta_ex -0.6449458E-01 Delta_ec 0.1515513E-01 Delta_et -0.2020724E+00 Pxc 0.6986979E+01 Qxc -0.4255628E+01 3,-1 148 3 -1 0.496904 3.312999 1.505430 Rho 0.1453794E+00 |GRAD(Rho)| 0.2731152E-12 GRAD(Rho)x -0.2615402E-12 GRAD(Rho)y -0.2194733E-13 GRAD(Rho)z 0.7554404E-13 Laplacian 0.5750496E+00 (-1/4)Del**2(Rho)) -0.1437624E+00 Diamond 0.1124248E+01 Metallicity 0.4816659E+01 Ellipticity 0.3319561E-01 Gb(Abramov) 0.2112507E+00 Vb(Abramov) -0.2787390E+00 Hb(Abramov) -0.6748828E-01 Ex_ueg -0.5645757E-01 Ec_ueg -0.8148387E-02 Delta_ex -0.6130239E-01 Delta_ec 0.1473874E-01 Delta_et -0.1954106E+00 Pxc 0.6928680E+01 Qxc -0.4159269E+01 3,-1 149 3 -1 0.795164 -3.200600 -0.868216 Rho 0.1498951E+00 |GRAD(Rho)| 0.1485133E-13 GRAD(Rho)x -0.5701609E-14 GRAD(Rho)y -0.9337813E-14 GRAD(Rho)z 0.1004286E-13 Laplacian 0.6237226E+00 (-1/4)Del**2(Rho)) -0.1559306E+00 Diamond 0.1261596E+01 Metallicity 0.4673054E+01 Ellipticity 0.1679697E-01 Gb(Abramov) 0.2253992E+00 Vb(Abramov) -0.2948677E+00 Hb(Abramov) -0.6946851E-01 Ex_ueg -0.5880781E-01 Ec_ueg -0.8436800E-02 Delta_ex -0.6695729E-01 Delta_ec 0.1580460E-01 Delta_et -0.2103160E+00 Pxc 0.6970393E+01 Qxc -0.4236570E+01 3,-1 150 3 -1 3.122438 -0.779072 0.893654 Rho 0.1204819E+00 |GRAD(Rho)| 0.3632816E-14 GRAD(Rho)x -0.1435709E-14 GRAD(Rho)y 0.1780456E-14 GRAD(Rho)z 0.2822422E-14 Laplacian 0.5042313E+00 (-1/4)Del**2(Rho)) -0.1260578E+00 Diamond 0.7806924E+00 Metallicity 0.4016549E+01 Ellipticity 0.1371444E-01 Gb(Abramov) 0.1684248E+00 Vb(Abramov) -0.2107918E+00 Hb(Abramov) -0.4236697E-01 Ex_ueg -0.4394885E-01 Ec_ueg -0.6581677E-02 Delta_ex -0.5128932E-01 Delta_ec 0.1337795E-01 Delta_et -0.1718877E+00 Pxc 0.6677455E+01 Qxc -0.3833869E+01 3,-1 151 3 -1 3.880548 -0.604648 -2.238882 Rho 0.2386543E+00 |GRAD(Rho)| 0.4378340E-14 GRAD(Rho)x -0.3025249E-14 GRAD(Rho)y -0.3139707E-14 GRAD(Rho)z 0.3999622E-15 Laplacian 0.8563621E+00 (-1/4)Del**2(Rho)) -0.2140905E+00 Diamond 0.3019968E+01 Metallicity 0.7388753E+01 Ellipticity 0.9207627E-02 Gb(Abramov) 0.4063707E+00 Vb(Abramov) -0.5986509E+00 Hb(Abramov) -0.1922802E+00 Ex_ueg -0.1093312E+00 Ec_ueg -0.1434614E-01 Delta_ex -0.1033768E+00 Delta_ec 0.1906120E-01 Delta_et -0.2644698E+00 Pxc 0.7620949E+01 Qxc -0.5423418E+01 3,-1 152 3 -1 1.880542 3.047659 -0.694658 Rho 0.1239157E+00 |GRAD(Rho)| 0.4025495E-15 GRAD(Rho)x -0.3923186E-15 GRAD(Rho)y -0.8986681E-16 GRAD(Rho)z 0.7494548E-17 Laplacian 0.4945729E+00 (-1/4)Del**2(Rho)) -0.1236432E+00 Diamond 0.7976298E+00 Metallicity 0.4291342E+01 Ellipticity 0.2569300E-01 Gb(Abramov) 0.1708614E+00 Vb(Abramov) -0.2180795E+00 Hb(Abramov) -0.4721815E-01 Ex_ueg -0.4562679E-01 Ec_ueg -0.6795303E-02 Delta_ex -0.5071832E-01 Delta_ec 0.1316314E-01 Delta_et -0.1701608E+00 Pxc 0.6714461E+01 Qxc -0.3853056E+01 3,-1 153 3 -1 1.877621 3.058830 0.720218 Rho 0.1331760E+00 |GRAD(Rho)| 0.3256614E-15 GRAD(Rho)x 0.3111525E-15 GRAD(Rho)y -0.9000911E-16 GRAD(Rho)z -0.3373224E-16 Laplacian 0.5285790E+00 (-1/4)Del**2(Rho)) -0.1321447E+00 Diamond 0.9317117E+00 Metallicity 0.4527725E+01 Ellipticity 0.3720474E-01 Gb(Abramov) 0.1878157E+00 Vb(Abramov) -0.2434866E+00 Hb(Abramov) -0.5567092E-01 Ex_ueg -0.5022884E-01 Ec_ueg -0.7375400E-02 Delta_ex -0.5517851E-01 Delta_ec 0.1387318E-01 Delta_et -0.1815627E+00 Pxc 0.6810320E+01 Qxc -0.3977352E+01 3,-1 154 3 -1 3.124407 -0.719775 -0.894857 Rho 0.1487397E+00 |GRAD(Rho)| 0.8547916E-16 GRAD(Rho)x -0.4006466E-16 GRAD(Rho)y 0.1255303E-16 GRAD(Rho)z -0.7445758E-16 Laplacian 0.6308016E+00 (-1/4)Del**2(Rho)) -0.1577004E+00 Diamond 0.1259112E+01 Metallicity 0.4561402E+01 Ellipticity 0.9413548E-02 Gb(Abramov) 0.2250228E+00 Vb(Abramov) -0.2923451E+00 Hb(Abramov) -0.6732236E-01 Ex_ueg -0.5820417E-01 Ec_ueg -0.8362883E-02 Delta_ex -0.6753822E-01 Delta_ec 0.1592479E-01 Delta_et -0.2114815E+00 Pxc 0.6959821E+01 Qxc -0.4241074E+01 3,-1 155 3 -1 -0.807942 0.014265 0.003559 Rho 0.2166631E+00 |GRAD(Rho)| 0.4840594E-12 GRAD(Rho)x 0.4824264E-12 GRAD(Rho)y 0.3108971E-14 GRAD(Rho)z 0.3960587E-13 Laplacian 0.8595547E+00 (-1/4)Del**2(Rho)) -0.2148887E+00 Diamond 0.2854621E+01 Metallicity 0.6265865E+01 Ellipticity 0.8759868E-02 Gb(Abramov) 0.3676697E+00 Vb(Abramov) -0.5204507E+00 Hb(Abramov) -0.1527810E+00 Ex_ueg -0.9610918E-01 Ec_ueg -0.1284083E-01 Delta_ex -0.1021464E+00 Delta_ec 0.2137467E-01 Delta_et -0.3016717E+00 Pxc 0.7484652E+01 Qxc -0.4778852E+01 3,-1 156 3 -1 2.473028 -0.368551 2.686983 Rho 0.1710037E+00 |GRAD(Rho)| 0.5009935E-15 GRAD(Rho)x -0.3114100E-15 GRAD(Rho)y 0.2056867E-15 GRAD(Rho)z 0.3342324E-15 Laplacian 0.6571632E+00 (-1/4)Del**2(Rho)) -0.1642908E+00 Diamond 0.1547781E+01 Metallicity 0.5524365E+01 Ellipticity 0.4819036E-01 Gb(Abramov) 0.2607943E+00 Vb(Abramov) -0.3572977E+00 Hb(Abramov) -0.9650347E-01 Ex_ueg -0.7010124E-01 Ec_ueg -0.9801346E-02 Delta_ex -0.7281223E-01 Delta_ec 0.1596544E-01 Delta_et -0.2156549E+00 Pxc 0.7152205E+01 Qxc -0.4560616E+01 3,-1 157 3 -1 0.703175 -3.209668 0.878042 Rho 0.1219138E+00 |GRAD(Rho)| 0.5049020E-15 GRAD(Rho)x 0.6201975E-16 GRAD(Rho)y -0.3794708E-17 GRAD(Rho)z -0.5010640E-15 Laplacian 0.4996748E+00 (-1/4)Del**2(Rho)) -0.1249187E+00 Diamond 0.7889651E+00 Metallicity 0.4133781E+01 Ellipticity 0.1183588E-01 Gb(Abramov) 0.1693435E+00 Vb(Abramov) -0.2137684E+00 Hb(Abramov) -0.4442485E-01 Ex_ueg -0.4464667E-01 Ec_ueg -0.6670664E-02 Delta_ex -0.5102564E-01 Delta_ec 0.1332017E-01 Delta_et -0.1716616E+00 Pxc 0.6692988E+01 Qxc -0.3830705E+01 3,-1 158 3 -1 2.442337 -0.330955 -2.689065 Rho 0.1753502E+00 |GRAD(Rho)| 0.4015076E-13 GRAD(Rho)x 0.3273206E-14 GRAD(Rho)y -0.3733082E-13 GRAD(Rho)z 0.1441458E-13 Laplacian 0.6927154E+00 (-1/4)Del**2(Rho)) -0.1731788E+00 Diamond 0.1684029E+01 Metallicity 0.5464732E+01 Ellipticity 0.4387331E-01 Gb(Abramov) 0.2731819E+00 Vb(Abramov) -0.3731849E+00 Hb(Abramov) -0.1000030E+00 Ex_ueg -0.7248700E-01 Ec_ueg -0.1008559E-01 Delta_ex -0.7725717E-01 Delta_ec 0.1675654E-01 Delta_et -0.2270738E+00 Pxc 0.7187186E+01 Qxc -0.4610569E+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 62 63 64 65 66 67 57 149 118 142 137 141 124 98 123 99 102 148 106 69 150 83 144 156 131 77 108 135 71 61 115 130 113 114 152 153 145 126 136 107 59 75 55 119 157 139 84 140 73 85 154 158 143 151 50 109 121 103 147 100 127 132 133 155 91 89 146 128 95 90 88 93 94 1 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 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 15 16 17 19 21 21 23 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 19 28 36 45 46 36 36 47 23 28 46 45 2.492820 1.914234 1.944562 1.945832 1.915599 1.744586 1.755972 2.442054 1.925208 1.925291 1.951007 1.935755 1.740761 2.635546 1.976562 2.079956 1.840375 1.848496 1.742624 2.445922 1.949638 1.758985 2.123733 1.993767 1.744964 2.433849 1.913035 1.847850 1.999857 1.970485 1.757283 2.407574 1.759627 1.954693 1.975295 2.147896 2.502243 1.777103 1.973415 1.933853 2.149219 1.745349 2.605567 1.956675 1.916208 1.862998 1.945442 1.745921 2.450795 1.930487 1.928528 1.741154 1.919374 1.957716 1.579863 3.230283 3.174712 1.528831 1.727103 1.732356 1.604685 1.574223 1.721847 2.963999 2.930103 1.007297 1.008398 2.493859 1.914792 1.945525 1.946371 1.916197 1.744591 1.755998 2.443184 1.926455 1.925805 1.951546 1.936291 1.740764 2.636398 1.977212 2.080547 1.840802 1.849051 1.742649 2.447089 1.949945 1.759041 2.124274 1.994349 1.744970 2.435026 1.913417 1.848295 2.000433 1.971036 1.757306 2.409020 1.759666 1.954998 1.975872 2.148511 2.503289 1.777275 1.973898 1.934609 2.149984 1.745385 2.606627 1.957123 1.916666 1.863451 1.945917 1.745929 2.451965 1.930963 1.929803 1.741157 1.919901 1.958239 1.579873 3.260650 3.200958 1.528907 1.733286 1.738989 1.604712 1.574243 1.725805 2.974574 2.943173 1.007376 1.008479 29 23 23 23 23 21 23 27 23 26 23 23 20 29 23 25 22 22 24 27 23 22 27 25 21 27 23 23 23 23 23 27 22 23 25 27 29 22 23 23 25 22 29 25 23 22 23 23 29 23 23 20 23 23 21 35 35 21 23 25 21 22 26 33 33 18 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 W O W Mo W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H 2.4338 -0.8411 2.4455 2.2539 2.3633 2.4808 2.3384 -0.8133 -0.8413 2.2098 2.4391 2.4425 -1.0365 -0.9136 -1.0712 -1.0305 -0.7952 -0.9768 -0.8039 -0.9679 -0.7842 -0.9464 -0.7824 -0.9504 -0.9758 -0.8064 -0.9254 -0.8022 -0.9701 -0.8053 -0.9799 -0.9641 -0.9788 -0.9687 -0.9007 2.2208 -0.7602 -0.9157 -0.9859 -0.9814 -0.8122 -0.8214 -0.8037 -0.7639 0.2804 0.2812 0.2871 2.1043 1.9570 2.1005 1.9748 2.1256 2.0859 2.1336 1.9616 1.9567 1.9873 2.0939 2.1029 1.8957 1.9123 1.8934 1.8969 1.9677 1.9287 1.9604 1.9318 1.8762 1.9329 1.8766 1.9339 1.9290 1.8762 1.9375 1.9604 1.9422 1.9626 1.9405 1.9429 1.9380 1.9380 1.9499 2.5556 1.9686 1.9497 1.9399 1.9403 1.9607 1.9610 1.9628 1.9697 0.5587 0.5586 0.5542 6.1087 4.8514 6.1024 6.1020 6.1129 6.0848 6.1183 4.8172 4.8520 6.1158 6.0997 6.1023 5.1036 4.9592 5.1392 5.0961 4.7970 5.0189 4.8105 5.0055 4.8771 4.9868 4.8747 4.9885 5.0176 4.8994 4.9588 4.8086 4.9981 4.8079 5.0086 4.9918 5.0088 4.9989 4.9232 7.4073 4.7608 4.9384 5.0149 5.0097 4.8172 4.8261 4.8060 4.7630 0.1608 0.1602 0.1587 3.3239 0.0327 3.3224 3.6693 3.3696 3.3188 3.3810 0.0344 0.0326 3.6871 3.3378 3.3231 0.0372 0.0421 0.0386 0.0375 0.0305 0.0292 0.0331 0.0306 0.0310 0.0267 0.0311 0.0280 0.0291 0.0308 0.0291 0.0333 0.0297 0.0349 0.0308 0.0294 0.0320 0.0319 0.0275 0.8163 0.0308 0.0277 0.0312 0.0315 0.0343 0.0343 0.0349 0.0313 0.0000 0.0000 0.0000 14.0293 0.0000 14.0292 0.0000 14.0286 14.0297 14.0286 0.0000 0.0000 0.0000 14.0295 14.0291 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 44 45 46 47 W O W Mo W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H 2.511817 -0.888766 2.509872 3.163760 2.477354 2.509184 2.476873 -0.851827 -0.888188 3.149240 2.501668 2.508713 -1.028637 -0.797989 -1.039775 -1.080686 -0.973700 -0.978421 -0.857361 -0.969230 -0.629942 -1.090185 -0.628296 -1.077753 -0.977331 -0.646181 -1.040001 -0.853705 -0.970675 -0.842115 -0.965141 -1.091330 -0.968407 -0.966403 -1.173045 1.997519 -1.038135 -1.104004 -0.960315 -0.963819 -0.855871 -0.861466 -0.839916 -1.040284 0.047195 0.047120 0.038586 1.952470 -0.798630 1.945468 2.354575 1.934191 1.940565 1.941215 -0.756513 -0.788858 2.338067 1.935299 1.944801 -0.740460 -0.678750 -0.740483 -0.826896 -0.800307 -0.727185 -0.761018 -0.735111 -0.780308 -0.830591 -0.775837 -0.824868 -0.721012 -0.799259 -0.822897 -0.754206 -0.812888 -0.732006 -0.796817 -0.877918 -0.777302 -0.783083 -0.966825 1.576473 -0.823288 -0.902383 -0.769440 -0.787627 -0.752372 -0.768015 -0.729205 -0.823424 0.305144 0.307737 0.289780 2.078972 -0.775560 2.035763 2.440244 2.022831 2.042999 2.028247 -0.718122 -0.758400 2.443474 2.040600 2.035513 -0.818849 -0.683432 -0.818962 -0.869778 -0.857126 -0.813901 -0.779464 -0.808352 -0.822745 -0.922784 -0.818390 -0.910251 -0.805453 -0.828669 -0.892607 -0.770529 -0.846718 -0.708276 -0.840255 -0.952061 -0.819426 -0.822275 -0.984120 1.544793 -0.803362 -0.926577 -0.826011 -0.834296 -0.746844 -0.733718 -0.705722 -0.791688 0.370096 0.371441 0.359749 -17.72305416 -1.30291268 0.23202651 17.77239619 64.24043729 16.52201938 -0.28300259 -16.48562949 -0.26539723 -47.75480780 -320.7088 353.7399 -40.3721 -348.7615 -44.7072 -400.8097 Mar30-2024 14:50:43 Nodes: 1 Procs: 1 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 0 Mar30-2024 14:50:44 Nodes: 1 Procs: 1 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar30-2024 14:50:45 Nodes: 1 Procs: 1 Mar30-2024 14:50:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Mar30-2024 14:50:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar30-2024 14:50:48 Nodes: 1 Procs: 1 Mar30-2024 14:50:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar30-2024 14:50:51 Nodes: 1 Procs: 24 *** (NO TITLE) *** -6 -14.65041551 -14.70416576 -14.72086314 -14.72065378 -14.72501143 -14.72611510 -14.72733356 -14.72788407 -14.72860942 -14.72892917 -14.72915821 -14.72927604 -14.72939680 -14.72942011 -14.72946863 -14.72948450 GEOMETRY CONVERGED