ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 1.85 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 1.36 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:15 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.07 0.05 1.88 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:15 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 1.16 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:15 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:49 Hydrogen (TZP) c10-55 c10-55 c10-55 c10-55 c10-55 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.58 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:15 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:49 Nodes: 1 Procs: 1 Jun10-2024 15:28:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1785.962999999998 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0.3188646E+03 3,-3 20 3 -3 -1.293056 2.675508 -1.169307 Rho 0.3187962E+03 3,-3 21 3 -3 -0.227336 3.603009 -3.669338 Rho 0.3195113E+03 3,-3 22 3 -3 1.134691 3.071569 1.310044 Rho 0.3189952E+03 3,-3 23 3 -3 0.990629 -3.291185 -1.065461 Rho 0.3188716E+03 3,-3 24 3 -3 3.391374 -1.480377 1.431740 Rho 0.3191650E+03 3,-3 25 3 -3 3.985053 -0.016668 -3.523324 Rho 0.3196153E+03 3,-3 26 3 -3 3.576066 1.709433 -1.376788 Rho 0.3192368E+03 3,-3 27 3 -3 -3.374621 1.606339 1.447065 Rho 0.3190751E+03 3,-3 28 3 -3 1.724299 -1.369688 3.590214 Rho 0.3191452E+03 3,-3 29 3 -3 1.602840 1.429303 -3.365599 Rho 0.3190980E+03 3,-3 30 3 -3 -1.486976 1.426044 3.420637 Rho 0.3190686E+03 3,-3 31 3 -3 -3.699166 -0.211853 3.696996 Rho 0.3196751E+03 3,-3 32 3 -3 -1.361114 3.563266 1.728641 Rho 0.3190881E+03 3,-3 33 3 -3 1.438884 -3.369640 1.616499 Rho 0.3190771E+03 3,-3 34 3 -3 1.410305 3.366926 -1.478449 Rho 0.3191197E+03 3,-3 35 3 -3 0.008312 -3.510106 3.985819 Rho 0.3194592E+03 3,-3 36 3 -3 2.373526 -2.586717 0.017295 Rho 0.1240648E+06 3,-3 37 3 -3 2.406984 2.811290 -0.010276 Rho 0.1240647E+06 3,-3 38 3 -3 -2.585150 0.020639 2.437669 Rho 0.1240647E+06 3,-3 39 3 -3 2.815338 -0.008175 2.410581 Rho 0.1240647E+06 3,-3 40 3 -3 2.813609 0.397231 -2.351744 Rho 0.1240648E+06 3,-3 41 3 -3 -0.194853 -0.174629 -0.143504 Rho 0.4276111E+05 3,-3 42 3 -3 -1.573040 1.123864 -4.125343 Rho 0.4479557E+00 3,-3 43 3 -3 -4.158271 -1.525010 1.287480 Rho 0.4492795E+00 3,-3 44 3 -3 1.187288 -4.129503 -1.541053 Rho 0.4483971E+00 3,-3 45 3 -1 -2.973130 0.857917 1.907155 Rho 0.1098628E+00 |GRAD(Rho)| 0.3801760E-16 GRAD(Rho)x -0.6647515E-17 GRAD(Rho)y -0.3575157E-16 GRAD(Rho)z -0.1108936E-16 Laplacian 0.4086529E+00 (-1/4)Del**2(Rho)) -0.1021632E+00 Diamond 0.5742037E+00 Metallicity 0.4249548E+01 Ellipticity 0.1805236E-01 Gb(Abramov) 0.1404667E+00 Vb(Abramov) -0.1787703E+00 Hb(Abramov) -0.3830352E-01 Ex_ueg -0.3886146E-01 Ec_ueg -0.5926281E-02 Delta_ex -0.4078630E-01 Delta_ec 0.1129092E-01 Delta_et -0.1430099E+00 Pxc 0.6557478E+01 Qxc -0.3612309E+01 3,-1 46 3 -1 -2.974361 3.423320 0.194251 Rho 0.2566644E+00 |GRAD(Rho)| 0.4339653E-13 GRAD(Rho)x -0.1749588E-13 GRAD(Rho)y -0.8259669E-14 GRAD(Rho)z -0.3884496E-13 Laplacian 0.9525406E+00 (-1/4)Del**2(Rho)) -0.2381352E+00 Diamond 0.3610451E+01 Metallicity 0.7499040E+01 Ellipticity 0.4348828E-02 Gb(Abramov) 0.4563876E+00 Vb(Abramov) -0.6746401E+00 Hb(Abramov) -0.2182525E+00 Ex_ueg -0.1204682E+00 Ec_ueg -0.1559867E-01 Delta_ex -0.1169253E+00 Delta_ec 0.2025582E-01 Delta_et -0.2792906E+00 Pxc 0.7722979E+01 Qxc -0.5772429E+01 3,-1 47 3 +1 -1.938269 -0.600420 0.504576 Rho 0.6641262E-02 |GRAD(Rho)| 0.1895851E-14 GRAD(Rho)x 0.1283751E-14 GRAD(Rho)y -0.9061106E-15 GRAD(Rho)z -0.1060754E-14 Laplacian 0.2652741E-01 (-1/4)Del**2(Rho)) -0.6631852E-02 Diamond 0.6443129E-03 Metallicity 0.6095407E+00 Ellipticity -0.1637964E+01 Gb(Abramov) 0.5094965E-02 Vb(Abramov) -0.3558078E-02 Hb(Abramov) 0.1536887E-02 Ex_ueg -0.9219751E-03 Ec_ueg -0.2182126E-03 Delta_ex -0.1228137E-02 Delta_ec 0.5377635E-03 Delta_et -0.3294831E-02 Pxc 0.4225122E+01 Qxc -0.2283786E+01 3,+1 48 3 +1 -2.179661 1.066949 1.372168 Rho 0.3044136E-01 |GRAD(Rho)| 0.9874417E-16 GRAD(Rho)x -0.9619182E-16 GRAD(Rho)y -0.1906537E-17 GRAD(Rho)z 0.2222409E-16 Laplacian 0.1204125E+00 (-1/4)Del**2(Rho)) -0.3010313E-01 Diamond 0.1829969E-01 Metallicity 0.1698433E+01 Ellipticity -0.2723874E+01 Gb(Abramov) 0.2859011E-01 Vb(Abramov) -0.2707709E-01 Hb(Abramov) 0.1513020E-02 Ex_ueg -0.7020001E-02 Ec_ueg -0.1366396E-02 Delta_ex -0.7699160E-02 Delta_ec 0.1691782E-02 Delta_et -0.1568476E-01 Pxc 0.5137605E+01 Qxc -0.4550917E+01 3,+1 49 3 -1 -2.215080 -1.034979 0.097870 Rho 0.8048080E-02 |GRAD(Rho)| 0.4460540E-15 GRAD(Rho)x -0.4436260E-16 GRAD(Rho)y -0.4417421E-15 GRAD(Rho)z 0.4312883E-16 Laplacian 0.3275635E-01 (-1/4)Del**2(Rho)) -0.8189088E-02 Diamond 0.1951310E-02 Metallicity 0.6799413E+00 Ellipticity 0.2705396E+00 Gb(Abramov) 0.6387408E-02 Vb(Abramov) -0.4585729E-02 Hb(Abramov) 0.1801679E-02 Ex_ueg -0.1191173E-02 Ec_ueg -0.2803537E-03 Delta_ex -0.2037895E-02 Delta_ec 0.1472012E-02 Delta_et -0.9053162E-02 Pxc 0.4248821E+01 Qxc -0.1384428E+01 3,-1 50 3 -1 1.620874 1.836024 -0.541424 Rho 0.2659308E-01 |GRAD(Rho)| 0.2061953E-14 GRAD(Rho)x -0.1282851E-14 GRAD(Rho)y 0.1244880E-14 GRAD(Rho)z -0.1027724E-14 Laplacian 0.1011445E+00 (-1/4)Del**2(Rho)) -0.2528613E-01 Diamond 0.2038706E-01 Metallicity 0.1614180E+01 Ellipticity 0.3256124E+00 Gb(Abramov) 0.2366015E-01 Vb(Abramov) -0.2203417E-01 Hb(Abramov) 0.1625983E-02 Ex_ueg -0.5862417E-02 Ec_ueg -0.1169253E-02 Delta_ex -0.6994015E-02 Delta_ec 0.2784926E-02 Delta_et -0.2475581E-01 Pxc 0.5013812E+01 Qxc -0.2511383E+01 3,-1 51 3 -1 -1.758642 0.475677 1.662347 Rho 0.5042723E-01 |GRAD(Rho)| 0.2497769E-12 GRAD(Rho)x 0.1510730E-12 GRAD(Rho)y 0.1862769E-12 GRAD(Rho)z -0.6975965E-13 Laplacian 0.1963992E+00 (-1/4)Del**2(Rho)) -0.4909981E-01 Diamond 0.1010290E+00 Metallicity 0.2414990E+01 Ellipticity 0.3102376E-01 Gb(Abramov) 0.5249579E-01 Vb(Abramov) -0.5589178E-01 Hb(Abramov) -0.3395985E-02 Ex_ueg -0.1375958E-01 Ec_ueg -0.2438503E-02 Delta_ex -0.1621402E-01 Delta_ec 0.5875175E-02 Delta_et -0.6209713E-01 Pxc 0.5642634E+01 Qxc -0.2759751E+01 3,-1 52 3 -1 -1.993163 0.761708 2.932169 Rho 0.1069089E+00 |GRAD(Rho)| 0.3852834E-15 GRAD(Rho)x -0.2976677E-15 GRAD(Rho)y -0.2353803E-15 GRAD(Rho)z -0.6658357E-16 Laplacian 0.4285310E+00 (-1/4)Del**2(Rho)) -0.1071327E+00 Diamond 0.5782812E+00 Metallicity 0.3872461E+01 Ellipticity 0.3040784E-01 Gb(Abramov) 0.1405664E+00 Vb(Abramov) -0.1740000E+00 Hb(Abramov) -0.3343365E-01 Ex_ueg -0.3747457E-01 Ec_ueg -0.5745433E-02 Delta_ex -0.4242862E-01 Delta_ec 0.1178989E-01 Delta_et -0.1483912E+00 Pxc 0.6522496E+01 Qxc -0.3598730E+01 3,-1 53 3 +3 0.067036 2.415575 0.009727 Rho 0.3901133E-02 |GRAD(Rho)| 0.1438540E-12 GRAD(Rho)x 0.1279766E-12 GRAD(Rho)y 0.6155906E-13 GRAD(Rho)z 0.2294430E-13 Laplacian 0.1596400E-01 (-1/4)Del**2(Rho)) -0.3991001E-02 Diamond 0.1449540E-03 Metallicity 0.4173072E+00 Ellipticity -0.4488856E+00 Gb(Abramov) 0.2938246E-02 Vb(Abramov) -0.1885492E-02 Hb(Abramov) 0.1052755E-02 Ex_ueg -0.4535649E-03 Ec_ueg -0.9993496E-04 Delta_ex -0.5998468E-03 Delta_ec 0.2215860E-03 Delta_et -0.1232679E-02 Pxc 0.4538600E+01 Qxc -0.2707061E+01 3,+3 54 3 +1 -0.988054 2.177438 1.527359 Rho 0.2278931E-01 |GRAD(Rho)| 0.3356271E-16 GRAD(Rho)x 0.1200193E-16 GRAD(Rho)y -0.1636900E-16 GRAD(Rho)z 0.2672948E-16 Laplacian 0.7830484E-01 (-1/4)Del**2(Rho)) -0.1957621E-01 Diamond 0.6785538E-02 Metallicity 0.1612043E+01 Ellipticity -0.2039024E+01 Gb(Abramov) 0.1831042E-01 Vb(Abramov) -0.1704463E-01 Hb(Abramov) 0.1265788E-02 Ex_ueg -0.4771922E-02 Ec_ueg -0.9780667E-03 Delta_ex -0.4477435E-02 Delta_ec 0.8393815E-03 Delta_et -0.7386228E-02 Pxc 0.4878933E+01 Qxc -0.5334208E+01 3,+1 55 3 -1 -1.639013 1.816969 0.669662 Rho 0.5521424E-01 |GRAD(Rho)| 0.3128007E-15 GRAD(Rho)x -0.1493802E-15 GRAD(Rho)y 0.2639101E-15 GRAD(Rho)z -0.7668973E-16 Laplacian 0.2186425E+00 (-1/4)Del**2(Rho)) -0.5466061E-01 Diamond 0.1234023E+00 Metallicity 0.2523271E+01 Ellipticity 0.2815971E-01 Gb(Abramov) 0.5942767E-01 Vb(Abramov) -0.6419472E-01 Hb(Abramov) -0.4767052E-02 Ex_ueg -0.1552816E-01 Ec_ueg -0.2705062E-02 Delta_ex -0.1832413E-01 Delta_ec 0.6278193E-02 Delta_et -0.6783857E-01 Pxc 0.5740406E+01 Qxc -0.2918695E+01 3,-1 56 3 +1 -0.049876 0.050503 2.793868 Rho 0.4227434E-02 |GRAD(Rho)| 0.5911128E-17 GRAD(Rho)x 0.4815989E-17 GRAD(Rho)y 0.3332412E-17 GRAD(Rho)z -0.8016953E-18 Laplacian 0.1718097E-01 (-1/4)Del**2(Rho)) -0.4295241E-02 Diamond 0.2870441E-03 Metallicity 0.4432958E+00 Ellipticity -0.1783036E+01 Gb(Abramov) 0.3180838E-02 Vb(Abramov) -0.2066435E-02 Hb(Abramov) 0.1114403E-02 Ex_ueg -0.5048405E-03 Ec_ueg -0.1138191E-03 Delta_ex -0.7893337E-03 Delta_ec 0.4731483E-03 Delta_et -0.2470920E-02 Pxc 0.4435462E+01 Qxc -0.1668259E+01 3,+1 57 3 -1 -1.778992 2.714862 -0.424200 Rho 0.1499201E+00 |GRAD(Rho)| 0.2133730E-13 GRAD(Rho)x 0.1672809E-13 GRAD(Rho)y -0.1296717E-13 GRAD(Rho)z -0.2702591E-14 Laplacian 0.6430641E+00 (-1/4)Del**2(Rho)) -0.1607660E+00 Diamond 0.1300625E+01 Metallicity 0.4533763E+01 Ellipticity 0.1678001E-01 Gb(Abramov) 0.2286565E+00 Vb(Abramov) -0.2965470E+00 Hb(Abramov) -0.6789049E-01 Ex_ueg -0.5882089E-01 Ec_ueg -0.8438401E-02 Delta_ex -0.6903292E-01 Delta_ec 0.1628773E-01 Delta_et -0.2167356E+00 Pxc 0.6970621E+01 Qxc -0.4238338E+01 3,-1 58 3 +1 0.508830 0.467295 1.723791 Rho 0.6526538E-02 |GRAD(Rho)| 0.1737773E-12 GRAD(Rho)x -0.1410068E-12 GRAD(Rho)y 0.3845351E-13 GRAD(Rho)z -0.9400520E-13 Laplacian 0.2532188E-01 (-1/4)Del**2(Rho)) -0.6330471E-02 Diamond 0.4707604E-03 Metallicity 0.6202813E+00 Ellipticity -0.1360209E+01 Gb(Abramov) 0.4874759E-02 Vb(Abramov) -0.3419048E-02 Hb(Abramov) 0.1455711E-02 Ex_ueg -0.9008011E-03 Ec_ueg -0.2131861E-03 Delta_ex -0.1083085E-02 Delta_ec 0.3623046E-03 Delta_et -0.2300108E-02 Pxc 0.4225421E+01 Qxc -0.2989431E+01 3,+1 59 3 -1 -1.809907 3.189268 1.123988 Rho 0.1975073E+00 |GRAD(Rho)| 0.5770230E-15 GRAD(Rho)x -0.3255317E-15 GRAD(Rho)y -0.1077155E-15 GRAD(Rho)z -0.4640927E-15 Laplacian 0.7349016E+00 (-1/4)Del**2(Rho)) -0.1837254E+00 Diamond 0.2100785E+01 Metallicity 0.6280911E+01 Ellipticity 0.5321823E-01 Gb(Abramov) 0.3148108E+00 Vb(Abramov) -0.4458961E+00 Hb(Abramov) -0.1310854E+00 Ex_ueg -0.8494986E-01 Ec_ueg -0.1155138E-01 Delta_ex -0.8474213E-01 Delta_ec 0.1770936E-01 Delta_et -0.2444019E+00 Pxc 0.7354088E+01 Qxc -0.4785161E+01 3,-1 60 3 +1 -0.612552 1.450316 -0.578412 Rho 0.1124660E-01 |GRAD(Rho)| 0.2223963E-16 GRAD(Rho)x -0.9253200E-17 GRAD(Rho)y 0.1729919E-16 GRAD(Rho)z -0.1047461E-16 Laplacian 0.4520681E-01 (-1/4)Del**2(Rho)) -0.1130170E-01 Diamond 0.1641245E-02 Metallicity 0.8605533E+00 Ellipticity -0.1446050E+01 Gb(Abramov) 0.9155421E-02 Vb(Abramov) -0.7009140E-02 Hb(Abramov) 0.2146281E-02 Ex_ueg -0.1861001E-02 Ec_ueg -0.4249019E-03 Delta_ex -0.2179439E-02 Delta_ec 0.5777008E-03 Delta_et -0.4270641E-02 Pxc 0.4379836E+01 Qxc -0.3772608E+01 3,+1 61 3 +3 1.089542 1.063224 1.049454 Rho 0.3527657E-02 |GRAD(Rho)| 0.2885120E-17 GRAD(Rho)x -0.1185300E-17 GRAD(Rho)y -0.2394694E-17 GRAD(Rho)z -0.1088312E-17 Laplacian 0.1371525E-01 (-1/4)Del**2(Rho)) -0.3428814E-02 Diamond 0.6839385E-04 Metallicity 0.4107270E+00 Ellipticity -0.8521711E-01 Gb(Abramov) 0.2520593E-02 Vb(Abramov) -0.1612373E-02 Hb(Abramov) 0.9082201E-03 Ex_ueg -0.3966129E-03 Ec_ueg -0.8411275E-04 Delta_ex -0.4437796E-03 Delta_ec 0.8391610E-04 Delta_et -0.5543391E-03 Pxc 0.4715253E+01 Qxc -0.5288373E+01 3,+3 62 3 +1 0.047948 2.747740 -0.027958 Rho 0.3996592E-02 |GRAD(Rho)| 0.2785320E-13 GRAD(Rho)x 0.1494502E-13 GRAD(Rho)y 0.1706405E-13 GRAD(Rho)z -0.1616370E-13 Laplacian 0.1640721E-01 (-1/4)Del**2(Rho)) -0.4101802E-02 Diamond 0.2490819E-03 Metallicity 0.4227285E+00 Ellipticity -0.1607289E+01 Gb(Abramov) 0.3023526E-02 Vb(Abramov) -0.1945250E-02 Hb(Abramov) 0.1078276E-02 Ex_ueg -0.4684229E-03 Ec_ueg -0.1039910E-03 Delta_ex -0.7391259E-03 Delta_ec 0.4404136E-03 Delta_et -0.2267261E-02 Pxc 0.4504458E+01 Qxc -0.1678254E+01 3,+1 63 3 +1 2.140427 1.531298 -0.976828 Rho 0.1851943E-01 |GRAD(Rho)| 0.1799668E-16 GRAD(Rho)x -0.1442012E-16 GRAD(Rho)y -0.1042818E-16 GRAD(Rho)z 0.2682091E-17 Laplacian 0.6404333E-01 (-1/4)Del**2(Rho)) -0.1601083E-01 Diamond 0.4260950E-02 Metallicity 0.1394822E+01 Ellipticity -0.1891195E+01 Gb(Abramov) 0.1439593E-01 Vb(Abramov) -0.1278103E-01 Hb(Abramov) 0.1614902E-02 Ex_ueg -0.3618722E-02 Ec_ueg -0.7683174E-03 Delta_ex -0.3471334E-02 Delta_ec 0.7152891E-03 Delta_et -0.6011262E-02 Pxc 0.4709931E+01 Qxc -0.4853050E+01 3,+1 64 3 -1 -1.055268 0.036723 -2.125842 Rho 0.7432405E-02 |GRAD(Rho)| 0.1653290E-16 GRAD(Rho)x -0.3410498E-17 GRAD(Rho)y 0.6945760E-17 GRAD(Rho)z -0.1461033E-16 Laplacian 0.2959402E-01 (-1/4)Del**2(Rho)) -0.7398506E-02 Diamond 0.1541895E-02 Metallicity 0.6591103E+00 Ellipticity 0.4442878E+00 Gb(Abramov) 0.5745076E-02 Vb(Abramov) -0.4091646E-02 Hb(Abramov) 0.1653430E-02 Ex_ueg -0.1071250E-02 Ec_ueg -0.2530455E-03 Delta_ex -0.1791836E-02 Delta_ec 0.1288735E-02 Delta_et -0.7745064E-02 Pxc 0.4233429E+01 Qxc -0.1390384E+01 3,-1 65 3 +1 -0.613442 -0.579365 1.513435 Rho 0.1055198E-01 |GRAD(Rho)| 0.2650555E-13 GRAD(Rho)x 0.2184422E-13 GRAD(Rho)y 0.2310855E-14 GRAD(Rho)z -0.1483354E-13 Laplacian 0.4224475E-01 (-1/4)Del**2(Rho)) -0.1056119E-01 Diamond 0.1430817E-02 Metallicity 0.8280631E+00 Ellipticity -0.1443696E+01 Gb(Abramov) 0.8498347E-02 Vb(Abramov) -0.6435506E-02 Hb(Abramov) 0.2062841E-02 Ex_ueg -0.1709347E-02 Ec_ueg -0.3931427E-03 Delta_ex -0.2011552E-02 Delta_ec 0.5553786E-03 Delta_et -0.4028958E-02 Pxc 0.4347904E+01 Qxc -0.3621948E+01 3,+1 66 3 +3 0.012589 0.040815 2.410487 Rho 0.4075947E-02 |GRAD(Rho)| 0.8873181E-17 GRAD(Rho)x 0.2547532E-17 GRAD(Rho)y -0.3618089E-17 GRAD(Rho)z 0.7691089E-17 Laplacian 0.1648859E-01 (-1/4)Del**2(Rho)) -0.4122147E-02 Diamond 0.1497816E-03 Metallicity 0.4346543E+00 Ellipticity -0.3852302E+00 Gb(Abramov) 0.3046716E-02 Vb(Abramov) -0.1971285E-02 Hb(Abramov) 0.1075431E-02 Ex_ueg -0.4808650E-03 Ec_ueg -0.1073664E-03 Delta_ex -0.6149187E-03 Delta_ec 0.2091351E-03 Delta_et -0.1195594E-02 Pxc 0.4478729E+01 Qxc -0.2940294E+01 3,+3 67 3 +1 -0.707069 0.355447 -1.910751 Rho 0.6737257E-02 |GRAD(Rho)| 0.9398766E-16 GRAD(Rho)x 0.1180246E-16 GRAD(Rho)y 0.5279110E-16 GRAD(Rho)z -0.7686015E-16 Laplacian 0.2674972E-01 (-1/4)Del**2(Rho)) -0.6687430E-02 Diamond 0.7057522E-03 Metallicity 0.6191071E+00 Ellipticity -0.1812519E+01 Gb(Abramov) 0.5148326E-02 Vb(Abramov) -0.3609222E-02 Hb(Abramov) 0.1539104E-02 Ex_ueg -0.9397866E-03 Ec_ueg -0.2224234E-03 Delta_ex -0.1269519E-02 Delta_ec 0.5905099E-03 Delta_et -0.3603695E-02 Pxc 0.4225214E+01 Qxc -0.2149869E+01 3,+1 68 3 -1 1.812443 0.624237 -1.662567 Rho 0.4652720E-01 |GRAD(Rho)| 0.8195586E-16 GRAD(Rho)x -0.3654990E-16 GRAD(Rho)y 0.2063563E-16 GRAD(Rho)z 0.7039204E-16 Laplacian 0.1892961E+00 (-1/4)Del**2(Rho)) -0.4732402E-01 Diamond 0.8735311E-01 Metallicity 0.2191037E+01 Ellipticity 0.3920918E-01 Gb(Abramov) 0.4883080E-01 Vb(Abramov) -0.5033757E-01 Hb(Abramov) -0.1506774E-02 Ex_ueg -0.1235931E-01 Ec_ueg -0.2223829E-02 Delta_ex -0.1531840E-01 Delta_ec 0.5672045E-02 Delta_et -0.5869718E-01 Pxc 0.5557672E+01 Qxc -0.2700684E+01 3,-1 69 3 +1 1.701270 0.496497 0.491923 Rho 0.5945398E-02 |GRAD(Rho)| 0.5885401E-17 GRAD(Rho)x 0.4959227E-17 GRAD(Rho)y 0.1661895E-17 GRAD(Rho)z 0.2698540E-17 Laplacian 0.2277956E-01 (-1/4)Del**2(Rho)) -0.5694890E-02 Diamond 0.3849355E-03 Metallicity 0.5902500E+00 Ellipticity -0.1369932E+01 Gb(Abramov) 0.4356828E-02 Vb(Abramov) -0.3018766E-02 Hb(Abramov) 0.1338062E-02 Ex_ueg -0.7954745E-03 Ec_ueg -0.1878213E-03 Delta_ex -0.9610339E-03 Delta_ec 0.3414175E-03 Delta_et -0.2101458E-02 Pxc 0.4235274E+01 Qxc -0.2814835E+01 3,+1 70 3 -1 -0.568518 1.615384 -2.978242 Rho 0.1671438E+00 |GRAD(Rho)| 0.3263275E-15 GRAD(Rho)x 0.2206894E-15 GRAD(Rho)y 0.1734995E-15 GRAD(Rho)z 0.1663844E-15 Laplacian 0.6663211E+00 (-1/4)Del**2(Rho)) -0.1665803E+00 Diamond 0.1570142E+01 Metallicity 0.5245017E+01 Ellipticity 0.1255579E+00 Gb(Abramov) 0.2566729E+00 Vb(Abramov) -0.3467656E+00 Hb(Abramov) -0.9009265E-01 Ex_ueg -0.6799948E-01 Ec_ueg -0.9549853E-02 Delta_ex -0.7377927E-01 Delta_ec 0.1694958E-01 Delta_et -0.2301610E+00 Pxc 0.7120474E+01 Qxc -0.4352869E+01 3,-1 71 3 -1 -0.510149 1.647936 1.843915 Rho 0.3487441E-01 |GRAD(Rho)| 0.1210663E-15 GRAD(Rho)x -0.3826228E-16 GRAD(Rho)y -0.5897954E-16 GRAD(Rho)z -0.9856202E-16 Laplacian 0.1273075E+00 (-1/4)Del**2(Rho)) -0.3182686E-01 Diamond 0.3694599E-01 Metallicity 0.2014980E+01 Ellipticity 0.1087644E+00 Gb(Abramov) 0.3190632E-01 Vb(Abramov) -0.3198579E-01 Hb(Abramov) -0.7946209E-04 Ex_ueg -0.8415131E-02 Ec_ueg -0.1597668E-02 Delta_ex -0.9400779E-02 Delta_ec 0.3479306E-02 Delta_et -0.3330350E-01 Pxc 0.5267133E+01 Qxc -0.2701912E+01 3,-1 72 3 +1 -1.051945 1.310857 2.166508 Rho 0.2778946E-01 |GRAD(Rho)| 0.3278191E-16 GRAD(Rho)x 0.9983453E-17 GRAD(Rho)y 0.7351207E-17 GRAD(Rho)z 0.3034706E-16 Laplacian 0.1089477E+00 (-1/4)Del**2(Rho)) -0.2723691E-01 Diamond 0.1707616E-01 Metallicity 0.1612608E+01 Ellipticity -0.6466215E+01 Gb(Abramov) 0.2547836E-01 Vb(Abramov) -0.2371980E-01 Hb(Abramov) 0.1758559E-02 Ex_ueg -0.6216682E-02 Ec_ueg -0.1230159E-02 Delta_ex -0.7026666E-02 Delta_ec 0.1948506E-02 Delta_et -0.1763140E-01 Pxc 0.5053558E+01 Qxc -0.3606181E+01 3,+1 73 3 -1 -0.805527 1.874931 3.112437 Rho 0.1715901E+00 |GRAD(Rho)| 0.5917511E-13 GRAD(Rho)x -0.2339589E-13 GRAD(Rho)y -0.4376886E-13 GRAD(Rho)z -0.3222752E-13 Laplacian 0.6639006E+00 (-1/4)Del**2(Rho)) -0.1659751E+00 Diamond 0.1590182E+01 Metallicity 0.5499591E+01 Ellipticity 0.4283032E-01 Gb(Abramov) 0.2627827E+00 Vb(Abramov) -0.3595902E+00 Hb(Abramov) -0.9680753E-01 Ex_ueg -0.7042194E-01 Ec_ueg -0.9839629E-02 Delta_ex -0.7378914E-01 Delta_ec 0.1641344E-01 Delta_et -0.2226341E+00 Pxc 0.7156970E+01 Qxc -0.4495653E+01 3,-1 74 3 -1 -0.678143 -0.631129 -0.586133 Rho 0.2135654E+00 |GRAD(Rho)| 0.1034163E-14 GRAD(Rho)x 0.3712308E-15 GRAD(Rho)y 0.8708312E-15 GRAD(Rho)z -0.4163336E-15 Laplacian 0.6265081E+00 (-1/4)Del**2(Rho)) -0.1566270E+00 Diamond 0.1836505E+01 Metallicity 0.8392757E+01 Ellipticity 0.9228250E-03 Gb(Abramov) 0.3235068E+00 Vb(Abramov) -0.4903865E+00 Hb(Abramov) -0.1668798E+00 Ex_ueg -0.9428146E-01 Ec_ueg -0.1263094E-01 Delta_ex -0.7288389E-01 Delta_ec 0.1332564E-01 Delta_et -0.1797717E+00 Pxc 0.7464327E+01 Qxc -0.5469449E+01 3,-1 75 3 -1 -0.577427 0.366944 0.382538 Rho 0.1601547E+00 |GRAD(Rho)| 0.2125302E-15 GRAD(Rho)x 0.3642919E-16 GRAD(Rho)y 0.7806256E-16 GRAD(Rho)z 0.1942890E-15 Laplacian 0.3941183E+00 (-1/4)Del**2(Rho)) -0.9852958E-01 Diamond 0.8806080E+00 Metallicity 0.8258216E+01 Ellipticity 0.1378472E-02 Gb(Abramov) 0.2012995E+00 Vb(Abramov) -0.3040694E+00 Hb(Abramov) -0.1027699E+00 Ex_ueg -0.6423496E-01 Ec_ueg -0.9096701E-02 Delta_ex -0.4316574E-01 Delta_ec 0.1010652E-01 Delta_et -0.1364021E+00 Pxc 0.7061347E+01 Qxc -0.4271079E+01 3,-1 76 3 +1 0.518241 1.716987 0.481861 Rho 0.6165186E-02 |GRAD(Rho)| 0.4124145E-17 GRAD(Rho)x 0.8402371E-18 GRAD(Rho)y -0.3984140E-17 GRAD(Rho)z 0.6551392E-18 Laplacian 0.2376805E-01 (-1/4)Del**2(Rho)) -0.5942012E-02 Diamond 0.4151985E-03 Metallicity 0.6009844E+00 Ellipticity -0.1360970E+01 Gb(Abramov) 0.4556518E-02 Vb(Abramov) -0.3171023E-02 Hb(Abramov) 0.1385495E-02 Ex_ueg -0.8349233E-03 Ec_ueg -0.1973950E-03 Delta_ex -0.1006874E-02 Delta_ec 0.3478354E-03 Delta_et -0.2168701E-02 Pxc 0.4229708E+01 Qxc -0.2894686E+01 3,+1 77 3 -1 0.193673 -2.970527 3.442529 Rho 0.2558237E+00 |GRAD(Rho)| 0.9399946E-15 GRAD(Rho)x 0.2108231E-15 GRAD(Rho)y 0.7072251E-15 GRAD(Rho)z -0.5822166E-15 Laplacian 0.9499873E+00 (-1/4)Del**2(Rho)) -0.2374968E+00 Diamond 0.3589844E+01 Metallicity 0.7478193E+01 Ellipticity 0.2904331E-02 Gb(Abramov) 0.4543391E+00 Vb(Abramov) -0.6711813E+00 Hb(Abramov) -0.2168422E+00 Ex_ueg -0.1199424E+00 Ec_ueg -0.1553981E-01 Delta_ex -0.1165270E+00 Delta_ec 0.2025059E-01 Delta_et -0.2793513E+00 Pxc 0.7718395E+01 Qxc -0.5754250E+01 3,-1 78 3 -1 0.018452 -2.150153 -0.994464 Rho 0.7138835E-02 |GRAD(Rho)| 0.1457898E-17 GRAD(Rho)x -0.4968467E-18 GRAD(Rho)y 0.7572488E-18 GRAD(Rho)z -0.1142446E-17 Laplacian 0.2837317E-01 (-1/4)Del**2(Rho)) -0.7093292E-02 Diamond 0.1411974E-02 Metallicity 0.6428123E+00 Ellipticity 0.4470665E+00 Gb(Abramov) 0.5488804E-02 Vb(Abramov) -0.3884316E-02 Hb(Abramov) 0.1604488E-02 Ex_ueg -0.1015208E-02 Ec_ueg -0.2400858E-03 Delta_ex -0.1712158E-02 Delta_ec 0.1247585E-02 Delta_et -0.7402163E-02 Pxc 0.4228520E+01 Qxc -0.1372378E+01 3,-1 79 3 +1 1.436320 2.070437 -0.863873 Rho 0.2454363E-01 |GRAD(Rho)| 0.6418717E-16 GRAD(Rho)x -0.2149092E-16 GRAD(Rho)y -0.5177089E-16 GRAD(Rho)z -0.3127153E-16 Laplacian 0.9343303E-01 (-1/4)Del**2(Rho)) -0.2335826E-01 Diamond 0.1046374E-01 Metallicity 0.1528777E+01 Ellipticity -0.2450241E+01 Gb(Abramov) 0.2152376E-01 Vb(Abramov) -0.1968927E-01 Hb(Abramov) 0.1834492E-02 Ex_ueg -0.5267891E-02 Ec_ueg -0.1065764E-02 Delta_ex -0.5621097E-02 Delta_ec 0.1297281E-02 Delta_et -0.1147033E-01 Pxc 0.4942830E+01 Qxc -0.4332984E+01 3,+1 80 3 +1 0.360933 -1.930606 -0.640409 Rho 0.6428917E-02 |GRAD(Rho)| 0.1105737E-12 GRAD(Rho)x -0.1004094E-12 GRAD(Rho)y 0.3313935E-13 GRAD(Rho)z -0.3234622E-13 Laplacian 0.2559358E-01 (-1/4)Del**2(Rho)) -0.6398395E-02 Diamond 0.6521215E-03 Metallicity 0.5984738E+00 Ellipticity -0.1839951E+01 Gb(Abramov) 0.4903809E-02 Vb(Abramov) -0.3409222E-02 Hb(Abramov) 0.1494586E-02 Ex_ueg -0.8828809E-03 Ec_ueg -0.2089139E-03 Delta_ex -0.1214152E-02 Delta_ec 0.5866750E-03 Delta_et -0.3520729E-02 Pxc 0.4226052E+01 Qxc -0.2069548E+01 3,+1 81 3 -1 -0.430084 -1.764482 2.770333 Rho 0.1495004E+00 |GRAD(Rho)| 0.4933035E-16 GRAD(Rho)x -0.3740497E-16 GRAD(Rho)y -0.2808084E-16 GRAD(Rho)z -0.1567858E-16 Laplacian 0.6385388E+00 (-1/4)Del**2(Rho)) -0.1596347E+00 Diamond 0.1285475E+01 Metallicity 0.4544607E+01 Ellipticity 0.2053484E-01 Gb(Abramov) 0.2273359E+00 Vb(Abramov) -0.2950372E+00 Hb(Abramov) -0.6770125E-01 Ex_ueg -0.5860141E-01 Ec_ueg -0.8411538E-02 Delta_ex -0.6848333E-01 Delta_ec 0.1615480E-01 Delta_et -0.2148150E+00 Pxc 0.6966789E+01 Qxc -0.4239194E+01 3,-1 82 3 -1 0.687927 1.721546 2.923726 Rho 0.1767197E+00 |GRAD(Rho)| 0.4741684E-15 GRAD(Rho)x -0.3239867E-15 GRAD(Rho)y 0.3428789E-15 GRAD(Rho)z 0.4798272E-16 Laplacian 0.7441108E+00 (-1/4)Del**2(Rho)) -0.1860277E+00 Diamond 0.1828868E+01 Metallicity 0.5153677E+01 Ellipticity 0.2603758E-01 Gb(Abramov) 0.2838062E+00 Vb(Abramov) -0.3815848E+00 Hb(Abramov) -0.9777854E-01 Ex_ueg -0.7324281E-01 Ec_ueg -0.1017537E-01 Delta_ex -0.8317495E-01 Delta_ec 0.1800472E-01 Delta_et -0.2443140E+00 Pxc 0.7198046E+01 Qxc -0.4619620E+01 3,-1 83 3 -1 0.857929 1.839674 -2.964788 Rho 0.1267132E+00 |GRAD(Rho)| 0.4498203E-12 GRAD(Rho)x 0.3617217E-12 GRAD(Rho)y -0.2056570E-12 GRAD(Rho)z -0.1708828E-12 Laplacian 0.4797124E+00 (-1/4)Del**2(Rho)) -0.1199281E+00 Diamond 0.8098443E+00 Metallicity 0.4592001E+01 Ellipticity 0.1998437E-01 Gb(Abramov) 0.1717371E+00 Vb(Abramov) -0.2235460E+00 Hb(Abramov) -0.5180896E-01 Ex_ueg -0.4700538E-01 Ec_ueg -0.6969944E-02 Delta_ex -0.4964731E-01 Delta_ec 0.1303765E-01 Delta_et -0.1697759E+00 Pxc 0.6744010E+01 Qxc -0.3807994E+01 3,-1 84 3 -1 0.443605 1.564387 -1.755426 Rho 0.6407916E-01 |GRAD(Rho)| 0.1478458E-14 GRAD(Rho)x 0.5201723E-15 GRAD(Rho)y -0.9477901E-15 GRAD(Rho)z 0.1008440E-14 Laplacian 0.2473785E+00 (-1/4)Del**2(Rho)) -0.6184461E-01 Diamond 0.1719288E+00 Metallicity 0.2858332E+01 Ellipticity 0.2748331E-01 Gb(Abramov) 0.7069181E-01 Vb(Abramov) -0.7953901E-01 Hb(Abramov) -0.8847198E-02 Ex_ueg -0.1893829E-01 Ec_ueg -0.3206749E-02 Delta_ex -0.2157010E-01 Delta_ec 0.7148033E-02 Delta_et -0.8020044E-01 Pxc 0.5905760E+01 Qxc -0.3017628E+01 3,-1 85 3 +1 1.813635 1.804492 1.804118 Rho 0.1178474E-01 |GRAD(Rho)| 0.5278008E-16 GRAD(Rho)x -0.2129390E-16 GRAD(Rho)y -0.2010874E-16 GRAD(Rho)z 0.4390838E-16 Laplacian 0.5911208E-01 (-1/4)Del**2(Rho)) -0.1477802E-01 Diamond 0.2347072E-02 Metallicity 0.7114380E+00 Ellipticity -0.1253611E+01 Gb(Abramov) 0.1160429E-01 Vb(Abramov) -0.8430556E-02 Hb(Abramov) 0.3173733E-02 Ex_ueg -0.1980669E-02 Ec_ueg -0.4496411E-03 Delta_ex -0.2902597E-02 Delta_ec 0.7865702E-03 Delta_et -0.5856920E-02 Pxc 0.4404999E+01 Qxc -0.3690194E+01 3,+1 86 3 -1 -0.116134 3.016754 -3.161777 Rho 0.2613658E+00 |GRAD(Rho)| 0.5623215E-14 GRAD(Rho)x 0.2954207E-14 GRAD(Rho)y 0.4611762E-14 GRAD(Rho)z 0.1274696E-14 Laplacian 0.9859556E+00 (-1/4)Del**2(Rho)) -0.2464889E+00 Diamond 0.3833714E+01 Metallicity 0.7467419E+01 Ellipticity 0.1485905E-02 Gb(Abramov) 0.4710986E+00 Vb(Abramov) -0.6957082E+00 Hb(Abramov) -0.2246097E+00 Ex_ueg -0.1234194E+00 Ec_ueg -0.1592856E-01 Delta_ex -0.1216751E+00 Delta_ec 0.2096701E-01 Delta_et -0.2897099E+00 Pxc 0.7748307E+01 Qxc -0.5803172E+01 3,-1 87 3 -1 0.750813 2.852595 -1.975932 Rho 0.1073052E+00 |GRAD(Rho)| 0.3596248E-15 GRAD(Rho)x 0.2460597E-15 GRAD(Rho)y 0.6757968E-16 GRAD(Rho)z 0.2534119E-15 Laplacian 0.4265636E+00 (-1/4)Del**2(Rho)) -0.1066409E+00 Diamond 0.5843566E+00 Metallicity 0.3914390E+01 Ellipticity 0.1673115E-01 Gb(Abramov) 0.1406663E+00 Vb(Abramov) -0.1746917E+00 Hb(Abramov) -0.3402538E-01 Ex_ueg -0.3765993E-01 Ec_ueg -0.5769662E-02 Delta_ex -0.4236644E-01 Delta_ec 0.1189716E-01 Delta_et -0.1500819E+00 Pxc 0.6527234E+01 Qxc -0.3561054E+01 3,-1 88 3 -1 0.590121 2.746685 2.004487 Rho 0.1202269E+00 |GRAD(Rho)| 0.4023773E-13 GRAD(Rho)x -0.3766767E-13 GRAD(Rho)y 0.1373702E-13 GRAD(Rho)z -0.3393471E-14 Laplacian 0.5047901E+00 (-1/4)Del**2(Rho)) -0.1261975E+00 Diamond 0.7974088E+00 Metallicity 0.3997957E+01 Ellipticity 0.3651714E-01 Gb(Abramov) 0.1682204E+00 Vb(Abramov) -0.2102433E+00 Hb(Abramov) -0.4202287E-01 Ex_ueg -0.4382484E-01 Ec_ueg -0.6565842E-02 Delta_ex -0.5155885E-01 Delta_ec 0.1382560E-01 Delta_et -0.1782837E+00 Pxc 0.6674673E+01 Qxc -0.3729231E+01 3,-1 89 3 -1 0.142686 3.011392 3.486847 Rho 0.2595951E+00 |GRAD(Rho)| 0.1483146E-15 GRAD(Rho)x -0.1577514E-16 GRAD(Rho)y 0.8836248E-16 GRAD(Rho)z -0.1180696E-15 Laplacian 0.9258619E+00 (-1/4)Del**2(Rho)) -0.2314655E+00 Diamond 0.3594638E+01 Metallicity 0.7862510E+01 Ellipticity 0.4688124E-02 Gb(Abramov) 0.4576269E+00 Vb(Abramov) -0.6837884E+00 Hb(Abramov) -0.2261615E+00 Ex_ueg -0.1223058E+00 Ec_ueg -0.1580418E-01 Delta_ex -0.1141690E+00 Delta_ec 0.1993574E-01 Delta_et -0.2764629E+00 Pxc 0.7738829E+01 Qxc -0.5726849E+01 3,-1 90 3 -1 0.636948 -1.646409 1.824937 Rho 0.5584920E-01 |GRAD(Rho)| 0.1243349E-12 GRAD(Rho)x -0.1021511E-12 GRAD(Rho)y 0.6756138E-14 GRAD(Rho)z 0.7055975E-13 Laplacian 0.2217911E+00 (-1/4)Del**2(Rho)) -0.5544778E-01 Diamond 0.1274710E+00 Metallicity 0.2535307E+01 Ellipticity 0.2742117E-01 Gb(Abramov) 0.6039471E-01 Vb(Abramov) -0.6534165E-01 Hb(Abramov) -0.4946932E-02 Ex_ueg -0.1576671E-01 Ec_ueg -0.2740659E-02 Delta_ex -0.1865465E-01 Delta_ec 0.6389901E-02 Delta_et -0.6925491E-01 Pxc 0.5752889E+01 Qxc -0.2919396E+01 3,-1 91 3 +1 1.487586 -0.606362 -0.578651 Rho 0.9941470E-02 |GRAD(Rho)| 0.3294041E-16 GRAD(Rho)x 0.2917500E-16 GRAD(Rho)y -0.3830773E-17 GRAD(Rho)z -0.1480591E-16 Laplacian 0.3998853E-01 (-1/4)Del**2(Rho)) -0.9997133E-02 Diamond 0.1262195E-02 Metallicity 0.7920672E+00 Ellipticity -0.1429730E+01 Gb(Abramov) 0.7984489E-02 Vb(Abramov) -0.5971845E-02 Hb(Abramov) 0.2012644E-02 Ex_ueg -0.1578771E-02 Ec_ueg -0.3653940E-03 Delta_ex -0.1879984E-02 Delta_ec 0.5348828E-03 Delta_et -0.3815526E-02 Pxc 0.4320736E+01 Qxc -0.3514758E+01 3,+1 92 3 -1 0.328955 -0.581286 0.378216 Rho 0.1623403E+00 |GRAD(Rho)| 0.4427693E-15 GRAD(Rho)x -0.3348016E-15 GRAD(Rho)y 0.2896988E-15 GRAD(Rho)z -0.5204170E-17 Laplacian 0.4030300E+00 (-1/4)Del**2(Rho)) -0.1007575E+00 Diamond 0.9167881E+00 Metallicity 0.8260117E+01 Ellipticity 0.3885330E-02 Gb(Abramov) 0.2058831E+00 Vb(Abramov) -0.3110088E+00 Hb(Abramov) -0.1051256E+00 Ex_ueg -0.6540637E-01 Ec_ueg -0.9238092E-02 Delta_ex -0.4430308E-01 Delta_ec 0.1032383E-01 Delta_et -0.1396472E+00 Pxc 0.7080073E+01 Qxc -0.4291340E+01 3,-1 93 3 +1 1.565318 -0.949735 2.158029 Rho 0.1991465E-01 |GRAD(Rho)| 0.4550486E-16 GRAD(Rho)x -0.5979197E-17 GRAD(Rho)y -0.3470733E-17 GRAD(Rho)z 0.4497661E-16 Laplacian 0.6885597E-01 (-1/4)Del**2(Rho)) -0.1721399E-01 Diamond 0.4678166E-02 Metallicity 0.1464287E+01 Ellipticity -0.1761535E+01 Gb(Abramov) 0.1567703E-01 Vb(Abramov) -0.1414007E-01 Hb(Abramov) 0.1536960E-02 Ex_ueg -0.3986717E-02 Ec_ueg -0.8362515E-03 Delta_ex -0.3751219E-02 Delta_ec 0.6671933E-03 Delta_et -0.5753139E-02 Pxc 0.4767366E+01 Qxc -0.5622388E+01 3,+1 94 3 +3 2.360094 0.016669 0.048145 Rho 0.3776518E-02 |GRAD(Rho)| 0.7704143E-15 GRAD(Rho)x -0.1328259E-15 GRAD(Rho)y -0.9106989E-16 GRAD(Rho)z 0.7533935E-15 Laplacian 0.1532944E-01 (-1/4)Del**2(Rho)) -0.3832359E-02 Diamond 0.1229219E-03 Metallicity 0.4116924E+00 Ellipticity -0.2586405E+00 Gb(Abramov) 0.2817865E-02 Vb(Abramov) -0.1803371E-02 Hb(Abramov) 0.1014494E-02 Ex_ueg -0.4343506E-03 Ec_ueg -0.9464740E-04 Delta_ex -0.5577362E-03 Delta_ec 0.1879445E-03 Delta_et -0.1059712E-02 Pxc 0.4589145E+01 Qxc -0.2967558E+01 3,+3 95 3 +1 2.103073 -0.920709 1.424416 Rho 0.2475885E-01 |GRAD(Rho)| 0.6226479E-13 GRAD(Rho)x 0.4311577E-13 GRAD(Rho)y 0.2659805E-13 GRAD(Rho)z 0.3620052E-13 Laplacian 0.9480845E-01 (-1/4)Del**2(Rho)) -0.2370211E-01 Diamond 0.1113471E-01 Metallicity 0.1528681E+01 Ellipticity -0.2695612E+01 Gb(Abramov) 0.2184023E-01 Vb(Abramov) -0.1997836E-01 Hb(Abramov) 0.1861877E-02 Ex_ueg -0.5329571E-02 Ec_ueg -0.1076580E-02 Delta_ex -0.5760219E-02 Delta_ec 0.1392594E-02 Delta_et -0.1231518E-01 Pxc 0.4950464E+01 Qxc -0.4136324E+01 3,+1 96 3 -1 1.834691 -0.532023 1.649848 Rho 0.2807110E-01 |GRAD(Rho)| 0.1956139E-16 GRAD(Rho)x 0.1656876E-16 GRAD(Rho)y 0.8616760E-17 GRAD(Rho)z -0.5820281E-17 Laplacian 0.1073640E+00 (-1/4)Del**2(Rho)) -0.2684099E-01 Diamond 0.2376656E-01 Metallicity 0.1664129E+01 Ellipticity 0.2021751E+00 Gb(Abramov) 0.2533848E-01 Vb(Abramov) -0.2383596E-01 Hb(Abramov) 0.1502518E-02 Ex_ueg -0.6300829E-02 Ec_ueg -0.1244548E-02 Delta_ex -0.7567000E-02 Delta_ec 0.3033954E-02 Delta_et -0.2736815E-01 Pxc 0.5062743E+01 Qxc -0.2494105E+01 3,-1 97 3 -1 1.601025 -1.771747 0.468746 Rho 0.5314807E-01 |GRAD(Rho)| 0.2419910E-13 GRAD(Rho)x 0.2153201E-13 GRAD(Rho)y -0.1058714E-13 GRAD(Rho)z -0.3143474E-14 Laplacian 0.2083636E+00 (-1/4)Del**2(Rho)) -0.5209089E-01 Diamond 0.1153620E+00 Metallicity 0.2484680E+01 Ellipticity 0.3460074E-01 Gb(Abramov) 0.5629880E-01 Vb(Abramov) -0.6050670E-01 Hb(Abramov) -0.4207904E-02 Ex_ueg -0.1475826E-01 Ec_ueg -0.2589612E-02 Delta_ex -0.1744087E-01 Delta_ec 0.6247757E-02 Delta_et -0.6694915E-01 Pxc 0.5699021E+01 Qxc -0.2791541E+01 3,-1 98 3 -1 2.007916 0.585843 2.742043 Rho 0.1097433E+00 |GRAD(Rho)| 0.2894309E-13 GRAD(Rho)x 0.2366214E-13 GRAD(Rho)y -0.1471355E-13 GRAD(Rho)z -0.7830518E-14 Laplacian 0.4603230E+00 (-1/4)Del**2(Rho)) -0.1150807E+00 Diamond 0.6431816E+00 Metallicity 0.3765711E+01 Ellipticity 0.3281352E-01 Gb(Abramov) 0.1489473E+00 Vb(Abramov) -0.1828138E+00 Hb(Abramov) -0.3386655E-01 Ex_ueg -0.3880511E-01 Ec_ueg -0.5918952E-02 Delta_ex -0.4588960E-01 Delta_ec 0.1264675E-01 Delta_et -0.1600442E+00 Pxc 0.6556077E+01 Qxc -0.3628569E+01 3,-1 99 3 -1 2.158594 0.941721 -2.872627 Rho 0.1551737E+00 |GRAD(Rho)| 0.2215599E-15 GRAD(Rho)x 0.1617223E-15 GRAD(Rho)y -0.7478284E-16 GRAD(Rho)z -0.1316899E-15 Laplacian 0.5916336E+00 (-1/4)Del**2(Rho)) -0.1479084E+00 Diamond 0.1250761E+01 Metallicity 0.5219039E+01 Ellipticity 0.5958730E-01 Gb(Abramov) 0.2272622E+00 Vb(Abramov) -0.3066160E+00 Hb(Abramov) -0.7935382E-01 Ex_ueg -0.6158514E-01 Ec_ueg -0.8775524E-02 Delta_ex -0.6408772E-01 Delta_ec 0.1491817E-01 Delta_et -0.1995909E+00 Pxc 0.7017830E+01 Qxc -0.4295949E+01 3,-1 100 3 +1 1.406784 1.041413 -2.142245 Rho 0.3153860E-01 |GRAD(Rho)| 0.6474922E-14 GRAD(Rho)x 0.5915551E-14 GRAD(Rho)y -0.1716368E-14 GRAD(Rho)z -0.1996233E-14 Laplacian 0.1287323E+00 (-1/4)Del**2(Rho)) -0.3218307E-01 Diamond 0.2228143E-01 Metallicity 0.1685245E+01 Ellipticity -0.3758428E+01 Gb(Abramov) 0.3049477E-01 Vb(Abramov) -0.2880647E-01 Hb(Abramov) 0.1688297E-02 Ex_ueg -0.7359385E-02 Ec_ueg -0.1423240E-02 Delta_ex -0.8450594E-02 Delta_ec 0.2055375E-02 Delta_et -0.1918772E-01 Pxc 0.5170869E+01 Qxc -0.4111462E+01 3,+1 101 3 -1 1.659113 -2.980028 -0.558095 Rho 0.1538317E+00 |GRAD(Rho)| 0.2251040E-15 GRAD(Rho)x 0.2112568E-15 GRAD(Rho)y 0.1668316E-16 GRAD(Rho)z -0.7592126E-16 Laplacian 0.5999560E+00 (-1/4)Del**2(Rho)) -0.1499890E+00 Diamond 0.1271988E+01 Metallicity 0.5072674E+01 Ellipticity 0.1441191E+00 Gb(Abramov) 0.2268002E+00 Vb(Abramov) -0.3036114E+00 Hb(Abramov) -0.7681121E-01 Ex_ueg -0.6087602E-01 Ec_ueg -0.8689249E-02 Delta_ex -0.6501192E-01 Delta_ec 0.1544979E-01 Delta_et -0.2071515E+00 Pxc 0.7005901E+01 Qxc -0.4207947E+01 3,-1 102 3 -1 1.872255 -2.971962 0.863194 Rho 0.1149661E+00 |GRAD(Rho)| 0.4494468E-13 GRAD(Rho)x 0.2802619E-13 GRAD(Rho)y -0.3358143E-13 GRAD(Rho)z -0.1033657E-13 Laplacian 0.4299574E+00 (-1/4)Del**2(Rho)) -0.1074894E+00 Diamond 0.6385211E+00 Metallicity 0.4356497E+01 Ellipticity 0.2255475E-01 Gb(Abramov) 0.1497057E+00 Vb(Abramov) -0.1919221E+00 Hb(Abramov) -0.4221639E-01 Ex_ueg -0.4128682E-01 Ec_ueg -0.6240241E-02 Delta_ex -0.4338086E-01 Delta_ec 0.1176865E-01 Delta_et -0.1503381E+00 Pxc 0.6616222E+01 Qxc -0.3686139E+01 3,-1 103 3 -1 2.559147 -1.839381 -0.659067 Rho 0.1293400E+00 |GRAD(Rho)| 0.3794415E-13 GRAD(Rho)x -0.4942627E-14 GRAD(Rho)y -0.2962072E-13 GRAD(Rho)z 0.2319358E-13 Laplacian 0.5448206E+00 (-1/4)Del**2(Rho)) -0.1362052E+00 Diamond 0.9196257E+00 Metallicity 0.4183898E+01 Ellipticity 0.2593833E-01 Gb(Abramov) 0.1857815E+00 Vb(Abramov) -0.2353579E+00 Hb(Abramov) -0.4957635E-01 Ex_ueg -0.4830909E-01 Ec_ueg -0.7134406E-02 Delta_ex -0.5638259E-01 Delta_ec 0.1423551E-01 Delta_et -0.1851233E+00 Pxc 0.6771284E+01 Qxc -0.3960700E+01 3,-1 104 3 -1 1.871544 3.083485 -0.791888 Rho 0.1659838E+00 |GRAD(Rho)| 0.2013430E-15 GRAD(Rho)x 0.1847481E-15 GRAD(Rho)y 0.7926196E-16 GRAD(Rho)z 0.1116728E-16 Laplacian 0.6361331E+00 (-1/4)Del**2(Rho)) -0.1590333E+00 Diamond 0.1449783E+01 Metallicity 0.5430519E+01 Ellipticity 0.5285390E-01 Gb(Abramov) 0.2499611E+00 Vb(Abramov) -0.3408888E+00 Hb(Abramov) -0.9092778E-01 Ex_ueg -0.6737095E-01 Ec_ueg -0.9474439E-02 Delta_ex -0.6999550E-01 Delta_ec 0.1563934E-01 Delta_et -0.2107019E+00 Pxc 0.7110811E+01 Qxc -0.4475605E+01 3,-1 105 3 -1 1.733148 2.929645 0.694501 Rho 0.1626276E+00 |GRAD(Rho)| 0.4309192E-13 GRAD(Rho)x 0.3171798E-13 GRAD(Rho)y -0.2916534E-13 GRAD(Rho)z -0.5155923E-15 Laplacian 0.6884105E+00 (-1/4)Del**2(Rho)) -0.1721026E+00 Diamond 0.1516101E+01 Metallicity 0.4850162E+01 Ellipticity 0.2887757E-01 Gb(Abramov) 0.2538560E+00 Vb(Abramov) -0.3356094E+00 Hb(Abramov) -0.8175338E-01 Ex_ueg -0.6556078E-01 Ec_ueg -0.9256704E-02 Delta_ex -0.7523094E-01 Delta_ec 0.1677697E-01 Delta_et -0.2248540E+00 Pxc 0.7082519E+01 Qxc -0.4484180E+01 3,-1 106 3 -1 2.224886 -0.722617 3.002586 Rho 0.8886379E-01 |GRAD(Rho)| 0.1487706E-12 GRAD(Rho)x 0.8825330E-13 GRAD(Rho)y 0.9651914E-13 GRAD(Rho)z -0.7090912E-13 Laplacian 0.3524169E+00 (-1/4)Del**2(Rho)) -0.8810423E-01 Diamond 0.3783860E+00 Metallicity 0.3460173E+01 Ellipticity 0.1804239E-01 Gb(Abramov) 0.1095455E+00 Vb(Abramov) -0.1309867E+00 Hb(Abramov) -0.2144124E-01 Ex_ueg -0.2928767E-01 Ec_ueg -0.4655552E-02 Delta_ex -0.3338639E-01 Delta_ec 0.1002182E-01 Delta_et -0.1214463E+00 Pxc 0.6290913E+01 Qxc -0.3331370E+01 3,-1 107 3 +1 2.805601 -0.042050 0.042867 Rho 0.4002820E-02 |GRAD(Rho)| 0.5150139E-17 GRAD(Rho)x 0.5737973E-18 GRAD(Rho)y -0.5050477E-17 GRAD(Rho)z -0.8290817E-18 Laplacian 0.1634919E-01 (-1/4)Del**2(Rho)) -0.4087297E-02 Diamond 0.2697170E-03 Metallicity 0.4253312E+00 Ellipticity -0.1946705E+01 Gb(Abramov) 0.3014607E-02 Vb(Abramov) -0.1941917E-02 Hb(Abramov) 0.1072690E-02 Ex_ueg -0.4693965E-03 Ec_ueg -0.1042558E-03 Delta_ex -0.7629655E-03 Delta_ec 0.4856827E-03 Delta_et -0.2478842E-02 Pxc 0.4502355E+01 Qxc -0.1570913E+01 3,+1 108 3 -1 2.767060 -0.434530 -1.778788 Rho 0.1386930E+00 |GRAD(Rho)| 0.2014399E-11 GRAD(Rho)x -0.9482588E-13 GRAD(Rho)y -0.1657207E-11 GRAD(Rho)z 0.1141261E-11 Laplacian 0.5855093E+00 (-1/4)Del**2(Rho)) -0.1463773E+00 Diamond 0.1067073E+01 Metallicity 0.4373576E+01 Ellipticity 0.1800651E-01 Gb(Abramov) 0.2042836E+00 Vb(Abramov) -0.2621899E+00 Hb(Abramov) -0.5790630E-01 Ex_ueg -0.5302218E-01 Ec_ueg -0.7723677E-02 Delta_ex -0.6154244E-01 Delta_ec 0.1489065E-01 Delta_et -0.1954514E+00 Pxc 0.6864889E+01 Qxc -0.4132960E+01 3,-1 109 3 -1 2.929821 0.689557 1.729720 Rho 0.1637790E+00 |GRAD(Rho)| 0.6040006E-11 GRAD(Rho)x 0.6935034E-12 GRAD(Rho)y 0.4292278E-11 GRAD(Rho)z -0.4192502E-11 Laplacian 0.6872797E+00 (-1/4)Del**2(Rho)) -0.1718199E+00 Diamond 0.1525340E+01 Metallicity 0.4915603E+01 Ellipticity 0.3006664E-01 Gb(Abramov) 0.2553130E+00 Vb(Abramov) -0.3388061E+00 Hb(Abramov) -0.8349311E-01 Ex_ueg -0.6618041E-01 Ec_ueg -0.9331327E-02 Delta_ex -0.7522951E-01 Delta_ec 0.1670084E-01 Delta_et -0.2239724E+00 Pxc 0.7092282E+01 Qxc -0.4504533E+01 3,-1 110 3 -1 2.886100 -1.991097 0.761754 Rho 0.1002629E+00 |GRAD(Rho)| 0.5819449E-15 GRAD(Rho)x 0.3239190E-15 GRAD(Rho)y -0.3543749E-15 GRAD(Rho)z -0.3288690E-15 Laplacian 0.3959081E+00 (-1/4)Del**2(Rho)) -0.9897703E-01 Diamond 0.4961887E+00 Metallicity 0.3766336E+01 Ellipticity 0.2465574E-01 Gb(Abramov) 0.1281148E+00 Vb(Abramov) -0.1572526E+00 Hb(Abramov) -0.2913778E-01 Ex_ueg -0.3440107E-01 Ec_ueg -0.5340979E-02 Delta_ex -0.3864386E-01 Delta_ec 0.1110125E-01 Delta_et -0.1380551E+00 Pxc 0.6440967E+01 Qxc -0.3481037E+01 3,-1 111 3 -1 2.994073 2.216366 -0.727020 Rho 0.8818948E-01 |GRAD(Rho)| 0.3477231E-13 GRAD(Rho)x -0.1687897E-13 GRAD(Rho)y 0.1969664E-13 GRAD(Rho)z 0.2315720E-13 Laplacian 0.3493330E+00 (-1/4)Del**2(Rho)) -0.8733325E-01 Diamond 0.3724754E+00 Metallicity 0.3446684E+01 Ellipticity 0.1779484E-01 Gb(Abramov) 0.1083905E+00 Vb(Abramov) -0.1294478E+00 Hb(Abramov) -0.2105727E-01 Ex_ueg -0.2899173E-01 Ec_ueg -0.4615351E-02 Delta_ex -0.3305343E-01 Delta_ec 0.9980566E-02 Delta_et -0.1207811E+00 Pxc 0.6281586E+01 Qxc -0.3311779E+01 3,-1 112 3 -1 2.742422 2.009192 0.583561 Rho 0.1119494E+00 |GRAD(Rho)| 0.1684949E-14 GRAD(Rho)x -0.1280151E-14 GRAD(Rho)y -0.1065649E-14 GRAD(Rho)z -0.2542793E-15 Laplacian 0.4651327E+00 (-1/4)Del**2(Rho)) -0.1162832E+00 Diamond 0.6650702E+00 Metallicity 0.3852471E+01 Ellipticity 0.3159399E-01 Gb(Abramov) 0.1521850E+00 Vb(Abramov) -0.1880869E+00 Hb(Abramov) -0.3590186E-01 Ex_ueg -0.3984870E-01 Ec_ueg -0.6054423E-02 Delta_ex -0.4657838E-01 Delta_ec 0.1270562E-01 Delta_et -0.1613635E+00 Pxc 0.6581750E+01 Qxc -0.3665968E+01 3,-1 113 3 -1 3.099095 -0.792081 1.885048 Rho 0.1662984E+00 |GRAD(Rho)| 0.2149802E-11 GRAD(Rho)x 0.6207168E-12 GRAD(Rho)y -0.1709699E-11 GRAD(Rho)z -0.1145987E-11 Laplacian 0.6350115E+00 (-1/4)Del**2(Rho)) -0.1587529E+00 Diamond 0.1451604E+01 Metallicity 0.5457304E+01 Ellipticity 0.5503260E-01 Gb(Abramov) 0.2502290E+00 Vb(Abramov) -0.3417052E+00 Hb(Abramov) -0.9147616E-01 Ex_ueg -0.6754124E-01 Ec_ueg -0.9494880E-02 Delta_ex -0.6991450E-01 Delta_ec 0.1562095E-01 Delta_et -0.2105467E+00 Pxc 0.7113437E+01 Qxc -0.4475688E+01 3,-1 114 3 -1 3.007895 3.484583 0.131796 Rho 0.2491918E+00 |GRAD(Rho)| 0.7726568E-15 GRAD(Rho)x -0.5569547E-15 GRAD(Rho)y -0.5309338E-15 GRAD(Rho)z -0.7006657E-16 Laplacian 0.8612793E+00 (-1/4)Del**2(Rho)) -0.2153198E+00 Diamond 0.3225594E+01 Metallicity 0.7895119E+01 Ellipticity 0.5678182E-02 Gb(Abramov) 0.4268758E+00 Vb(Abramov) -0.6384318E+00 Hb(Abramov) -0.2115560E+00 Ex_ueg -0.1158146E+00 Ec_ueg -0.1507683E-01 Delta_ex -0.1052837E+00 Delta_ec 0.1916171E-01 Delta_et -0.2673236E+00 Pxc 0.7681630E+01 Qxc -0.5494485E+01 3,-1 115 3 -1 3.439577 0.174293 -2.980035 Rho 0.2455064E+00 |GRAD(Rho)| 0.2134901E-15 GRAD(Rho)x -0.1893017E-15 GRAD(Rho)y 0.2127747E-16 GRAD(Rho)z 0.9638557E-16 Laplacian 0.8886512E+00 (-1/4)Del**2(Rho)) -0.2221628E+00 Diamond 0.3229496E+01 Metallicity 0.7464258E+01 Ellipticity 0.3451917E-02 Gb(Abramov) 0.4244886E+00 Vb(Abramov) -0.6268144E+00 Hb(Abramov) -0.2023258E+00 Ex_ueg -0.1135365E+00 Ec_ueg -0.1482059E-01 Delta_ex -0.1080038E+00 Delta_ec 0.1949494E-01 Delta_et -0.2702112E+00 Pxc 0.7660730E+01 Qxc -0.5540097E+01 3,-1 116 3 -1 3.489287 0.146146 3.008337 Rho 0.2484967E+00 |GRAD(Rho)| 0.6453152E-15 GRAD(Rho)x -0.4552565E-15 GRAD(Rho)y -0.1770367E-15 GRAD(Rho)z -0.4217004E-15 Laplacian 0.8618539E+00 (-1/4)Del**2(Rho)) -0.2154635E+00 Diamond 0.3214780E+01 Metallicity 0.7853212E+01 Ellipticity 0.5099229E-02 Gb(Abramov) 0.4256557E+00 Vb(Abramov) -0.6358480E+00 Hb(Abramov) -0.2101922E+00 Ex_ueg -0.1153841E+00 Ec_ueg -0.1502844E-01 Delta_ex -0.1052662E+00 Delta_ec 0.1917118E-01 Delta_et -0.2673439E+00 Pxc 0.7677714E+01 Qxc -0.5490857E+01 3,-1 117 3 -1 3.207943 1.097462 -1.828019 Rho 0.1909257E+00 |GRAD(Rho)| 0.1658248E-15 GRAD(Rho)x -0.5421011E-16 GRAD(Rho)y 0.1216475E-15 GRAD(Rho)z -0.9879792E-16 Laplacian 0.7054204E+00 (-1/4)Del**2(Rho)) -0.1763551E+00 Diamond 0.1921183E+01 Metallicity 0.6184041E+01 Ellipticity 0.5808037E-01 Gb(Abramov) 0.2993346E+00 Vb(Abramov) -0.4223141E+00 Hb(Abramov) -0.1229795E+00 Ex_ueg -0.8119654E-01 Ec_ueg -0.1111307E-01 Delta_ex -0.8054021E-01 Delta_ec 0.1696210E-01 Delta_et -0.2327216E+00 Pxc 0.7306402E+01 Qxc -0.4748244E+01 3,-1 118 3 -1 -3.181607 -0.101569 3.113513 Rho 0.2520626E+00 |GRAD(Rho)| 0.4962548E-13 GRAD(Rho)x 0.3243841E-13 GRAD(Rho)y 0.5250656E-14 GRAD(Rho)z -0.3718694E-13 Laplacian 0.9258217E+00 (-1/4)Del**2(Rho)) -0.2314554E+00 Diamond 0.3493604E+01 Metallicity 0.7486288E+01 Ellipticity 0.3854085E-02 Gb(Abramov) 0.4430939E+00 Vb(Abramov) -0.6547325E+00 Hb(Abramov) -0.2116385E+00 Ex_ueg -0.1175970E+00 Ec_ueg -0.1527695E-01 Delta_ex -0.1134043E+00 Delta_ec 0.2033242E-01 Delta_et -0.2828577E+00 Pxc 0.7697677E+01 Qxc -0.5577512E+01 3,-1 119 3 -1 -2.994398 -0.551911 1.727992 Rho 0.1529734E+00 |GRAD(Rho)| 0.2227427E-13 GRAD(Rho)x -0.6814604E-14 GRAD(Rho)y -0.2095619E-13 GRAD(Rho)z -0.3246874E-14 Laplacian 0.5965394E+00 (-1/4)Del**2(Rho)) -0.1491348E+00 Diamond 0.1255274E+01 Metallicity 0.5054370E+01 Ellipticity 0.1472498E+00 Gb(Abramov) 0.2250537E+00 Vb(Abramov) -0.3009725E+00 Hb(Abramov) -0.7591884E-01 Ex_ueg -0.6042354E-01 Ec_ueg -0.8634123E-02 Delta_ex -0.6454325E-01 Delta_ec 0.1536578E-01 Delta_et -0.2058229E+00 Pxc 0.6998225E+01 Qxc -0.4200453E+01 3,-1 120 3 -1 -2.880976 2.139019 0.968366 Rho 0.1729239E+00 |GRAD(Rho)| 0.1199689E-12 GRAD(Rho)x 0.8177486E-13 GRAD(Rho)y 0.5225104E-13 GRAD(Rho)z 0.7053532E-13 Laplacian 0.6613151E+00 (-1/4)Del**2(Rho)) -0.1653288E+00 Diamond 0.1601772E+01 Metallicity 0.5592805E+01 Ellipticity 0.6436245E-01 Gb(Abramov) 0.2643278E+00 Vb(Abramov) -0.3633268E+00 Hb(Abramov) -0.9899900E-01 Ex_ueg -0.7115274E-01 Ec_ueg -0.9926782E-02 Delta_ex -0.7366872E-01 Delta_ec 0.1636075E-01 Delta_et -0.2222421E+00 Pxc 0.7167755E+01 Qxc -0.4502772E+01 3,-1 121 3 -1 -1.835273 -0.658355 2.597258 Rho 0.1292096E+00 |GRAD(Rho)| 0.3805488E-13 GRAD(Rho)x 0.3115765E-13 GRAD(Rho)y -0.5016088E-14 GRAD(Rho)z -0.2126530E-13 Laplacian 0.5460462E+00 (-1/4)Del**2(Rho)) -0.1365115E+00 Diamond 0.9230943E+00 Metallicity 0.4167493E+01 Ellipticity 0.2773524E-01 Gb(Abramov) 0.1858262E+00 Vb(Abramov) -0.2351408E+00 Hb(Abramov) -0.4931463E-01 Ex_ueg -0.4824414E-01 Ec_ueg -0.7126229E-02 Delta_ex -0.5652626E-01 Delta_ec 0.1432559E-01 Delta_et -0.1863658E+00 Pxc 0.6769940E+01 Qxc -0.3945824E+01 3,-1 122 3 -1 -0.727743 2.991937 2.217728 Rho 0.1017050E+00 |GRAD(Rho)| 0.1074100E-12 GRAD(Rho)x -0.7012510E-13 GRAD(Rho)y 0.5764122E-13 GRAD(Rho)z -0.5741845E-13 Laplacian 0.4077131E+00 (-1/4)Del**2(Rho)) -0.1019283E+00 Diamond 0.5204263E+00 Metallicity 0.3745376E+01 Ellipticity 0.1946231E-01 Gb(Abramov) 0.1315788E+00 Vb(Abramov) -0.1612293E+00 Hb(Abramov) -0.2965053E-01 Ex_ueg -0.3506237E-01 Ec_ueg -0.5428448E-02 Delta_ex -0.3993809E-01 Delta_ec 0.1141316E-01 Delta_et -0.1423577E+00 Pxc 0.6459004E+01 Qxc -0.3499300E+01 3,-1 123 3 -1 -0.678050 2.500227 -1.815404 Rho 0.1379554E+00 |GRAD(Rho)| 0.7355700E-15 GRAD(Rho)x 0.5275457E-15 GRAD(Rho)y -0.3230922E-16 GRAD(Rho)z -0.5115808E-15 Laplacian 0.5865350E+00 (-1/4)Del**2(Rho)) -0.1466337E+00 Diamond 0.1086937E+01 Metallicity 0.4327301E+01 Ellipticity 0.2877834E-01 Gb(Abramov) 0.2035106E+00 Vb(Abramov) -0.2603874E+00 Hb(Abramov) -0.5687681E-01 Ex_ueg -0.5264656E-01 Ec_ueg -0.7677003E-02 Delta_ex -0.6184652E-01 Delta_ec 0.1542976E-01 Delta_et -0.2033905E+00 Pxc 0.6857697E+01 Qxc -0.4008263E+01 3,-1 124 3 -1 0.329209 0.335396 -0.566534 Rho 0.1616141E+00 |GRAD(Rho)| 0.1656366E-15 GRAD(Rho)x 0.1196959E-15 GRAD(Rho)y 0.0000000E+00 GRAD(Rho)z -0.1144917E-15 Laplacian 0.3991241E+00 (-1/4)Del**2(Rho)) -0.9978102E-01 Diamond 0.9016184E+00 Metallicity 0.8278864E+01 Ellipticity 0.7325645E-02 Gb(Abramov) 0.2041996E+00 Vb(Abramov) -0.3086182E+00 Hb(Abramov) -0.1044186E+00 Ex_ueg -0.6501658E-01 Ec_ueg -0.9191083E-02 Delta_ex -0.4381247E-01 Delta_ec 0.1021258E-01 Delta_et -0.1380033E+00 Pxc 0.7073876E+01 Qxc -0.4290050E+01 3,-1 125 3 -1 1.147590 -3.943795 -1.433987 Rho 0.3281430E+00 |GRAD(Rho)| 0.1786584E-12 GRAD(Rho)x 0.9974875E-13 GRAD(Rho)y 0.9256743E-13 GRAD(Rho)z 0.1157597E-12 Laplacian -0.1773015E+01 (-1/4)Del**2(Rho)) 0.4432538E+00 Diamond 0.6278757E+01 Metallicity -0.6067447E+01 Ellipticity 0.4952354E-02 Gb(Abramov) 0.1527340E+00 Vb(Abramov) -0.7487218E+00 Hb(Abramov) -0.5959878E+00 Ex_ueg -0.1671614E+00 Ec_ueg -0.2074568E-01 Delta_ex 0.1786878E+00 Delta_ec 0.6118765E-01 Delta_et -0.1470009E+01 Pxc 0.8057647E+01 Qxc 0.2920325E+01 3,-1 126 3 -1 1.120569 -1.809120 3.216749 Rho 0.2032301E+00 |GRAD(Rho)| 0.4104407E-15 GRAD(Rho)x -0.3692793E-15 GRAD(Rho)y -0.1102363E-15 GRAD(Rho)z -0.1412173E-15 Laplacian 0.7512996E+00 (-1/4)Del**2(Rho)) -0.1878249E+00 Diamond 0.2220554E+01 Metallicity 0.6443374E+01 Ellipticity 0.5577118E-01 Gb(Abramov) 0.3269209E+00 Vb(Abramov) -0.4660170E+00 Hb(Abramov) -0.1390960E+00 Ex_ueg -0.8824749E-01 Ec_ueg -0.1193446E-01 Delta_ex -0.8725036E-01 Delta_ec 0.1794020E-01 Delta_et -0.2481352E+00 Pxc 0.7394340E+01 Qxc -0.4863399E+01 3,-1 127 3 +1 1.315166 -2.188863 1.088173 Rho 0.3144108E-01 |GRAD(Rho)| 0.6314039E-16 GRAD(Rho)x 0.1906993E-16 GRAD(Rho)y -0.4786203E-16 GRAD(Rho)z 0.3650031E-16 Laplacian 0.1265394E+00 (-1/4)Del**2(Rho)) -0.3163486E-01 Diamond 0.2084403E-01 Metallicity 0.1705623E+01 Ellipticity -0.3069005E+01 Gb(Abramov) 0.3008276E-01 Vb(Abramov) -0.2853066E-01 Hb(Abramov) 0.1552097E-02 Ex_ueg -0.7329060E-02 Ec_ueg -0.1418177E-02 Delta_ex -0.8222465E-02 Delta_ec 0.1882607E-02 Delta_et -0.1756949E-01 Pxc 0.5167946E+01 Qxc -0.4367594E+01 3,+1 128 3 -1 -3.972503 -1.419759 1.242026 Rho 0.3285595E+00 |GRAD(Rho)| 0.5104122E-13 GRAD(Rho)x 0.3384021E-13 GRAD(Rho)y 0.8711509E-14 GRAD(Rho)z -0.3720425E-13 Laplacian -0.1769771E+01 (-1/4)Del**2(Rho)) 0.4424429E+00 Diamond 0.6274807E+01 Metallicity -0.6091432E+01 Ellipticity 0.5328128E-02 Gb(Abramov) 0.1542232E+00 Vb(Abramov) -0.7508893E+00 Hb(Abramov) -0.5966661E+00 Ex_ueg -0.1674443E+00 Ec_ueg -0.2077651E-01 Delta_ex 0.1784564E+00 Delta_ec 0.6106343E-01 Delta_et -0.1467835E+01 Pxc 0.8059312E+01 Qxc 0.2922476E+01 3,-1 129 3 -1 -1.459855 1.092104 -3.943746 Rho 0.3293023E+00 |GRAD(Rho)| 0.5729698E-15 GRAD(Rho)x 0.1235711E-15 GRAD(Rho)y -0.3803496E-15 GRAD(Rho)z 0.4103155E-15 Laplacian -0.1803434E+01 (-1/4)Del**2(Rho)) 0.4508585E+00 Diamond 0.6399189E+01 Metallicity -0.6000271E+01 Ellipticity 0.4264091E-02 Gb(Abramov) 0.1503065E+00 Vb(Abramov) -0.7514716E+00 Hb(Abramov) -0.6011650E+00 Ex_ueg -0.1679493E+00 Ec_ueg -0.2083150E-01 Delta_ex 0.1820543E+00 Delta_ec 0.6214866E-01 Delta_et -0.1495594E+01 Pxc 0.8062273E+01 Qxc 0.2929337E+01 3,-1 130 3 -1 3.047516 -3.186708 -0.101190 Rho 0.2511921E+00 |GRAD(Rho)| 0.3998086E-15 GRAD(Rho)x 0.2602085E-16 GRAD(Rho)y 0.3945954E-15 GRAD(Rho)z 0.5885863E-16 Laplacian 0.9293539E+00 (-1/4)Del**2(Rho)) -0.2323385E+00 Diamond 0.3486720E+01 Metallicity 0.7414958E+01 Ellipticity 0.2934352E-02 Gb(Abramov) 0.4420223E+00 Vb(Abramov) -0.6517062E+00 Hb(Abramov) -0.2096839E+00 Ex_ueg -0.1170558E+00 Ec_ueg -0.1521622E-01 Delta_ex -0.1137055E+00 Delta_ec 0.2038093E-01 Delta_et -0.2832743E+00 Pxc 0.7692832E+01 Qxc -0.5579015E+01 3,-1 131 3 -1 0.959912 -2.872203 2.155984 Rho 0.1679888E+00 |GRAD(Rho)| 0.3241918E-15 GRAD(Rho)x -0.6757290E-16 GRAD(Rho)y 0.1390489E-15 GRAD(Rho)z 0.2849554E-15 Laplacian 0.6431464E+00 (-1/4)Del**2(Rho)) -0.1607866E+00 Diamond 0.1507575E+01 Metallicity 0.5479875E+01 Ellipticity 0.5977490E-01 Gb(Abramov) 0.2540395E+00 Vb(Abramov) -0.3472924E+00 Hb(Abramov) -0.9325288E-01 Ex_ueg -0.6845822E-01 Ec_ueg -0.9604834E-02 Delta_ex -0.7115532E-01 Delta_ec 0.1607673E-01 Delta_et -0.2177580E+00 Pxc 0.7127475E+01 Qxc -0.4425983E+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 90 81 126 131 77 130 84 70 123 86 83 87 71 89 82 88 73 122 97 103 101 110 102 114 50 112 105 111 104 46 55 57 120 59 51 119 121 45 52 118 96 116 109 98 113 106 68 108 115 117 99 92 49 64 78 74 124 75 128 129 125 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.330033 1.908011 1.805499 1.880240 1.719169 1.698519 2.281564 1.880618 1.940428 1.710953 1.993908 2.057390 2.542397 1.714675 1.845612 1.997813 1.871682 2.072910 2.340030 1.943066 1.892364 2.064136 2.010964 1.703348 2.644734 2.004377 1.851950 2.109075 1.859472 1.717975 2.337272 1.906747 1.868722 1.815845 2.364580 1.895391 1.942875 2.029533 2.036511 1.697348 2.617725 1.704349 1.850098 2.011225 1.859388 2.106091 2.385786 1.914407 1.707686 1.803817 1.886541 1.756769 3.006829 3.063696 3.080720 1.633618 1.758930 1.762867 0.983512 0.980994 0.983686 2.331954 1.908261 1.805817 1.880800 1.719196 1.698564 2.283041 1.881947 1.940674 1.711000 1.994826 2.058122 2.543626 1.714683 1.846056 1.998117 1.872247 2.073937 2.341617 1.943415 1.893500 2.065013 2.012068 1.703357 2.646474 2.004930 1.852493 2.110272 1.860235 1.718001 2.339098 1.906958 1.869278 1.816205 2.366081 1.896463 1.943183 2.030588 2.037415 1.697383 2.619042 1.704358 1.850673 2.011732 1.860106 2.107378 2.387840 1.914704 1.707730 1.804216 1.887213 1.756829 3.018726 3.081456 3.099326 1.633621 1.758973 1.762945 0.983791 0.981242 0.983958 28 28 24 24 23 22 28 26 24 23 27 29 32 22 25 27 27 25 28 25 25 25 25 20 31 25 22 25 26 23 30 29 24 25 28 24 24 26 27 22 29 20 22 25 24 25 31 25 22 25 25 24 33 33 34 22 23 25 20 20 20 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 W W Mo Mo W O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.5461 -0.5862 2.5522 2.5148 2.4352 2.3849 2.5703 -0.6122 -0.6972 2.4506 2.3890 2.4487 -1.1066 -0.8049 -1.0984 -1.1063 -0.6270 -0.9231 -0.6146 -0.8913 -0.6919 -0.9179 -0.6589 -0.9527 -0.9876 -0.6682 -0.8984 -0.6265 -0.8746 -0.6135 -0.8412 -0.8990 -0.8665 -0.8924 -0.9102 2.1216 -0.5861 -0.8944 -0.8990 -0.8900 -0.6990 0.3127 0.3051 0.3046 2.0708 1.9982 2.1061 2.0916 1.9606 1.9372 2.0701 1.9955 1.9813 1.9736 1.9398 1.8998 1.9287 1.9756 1.9293 1.9273 1.8910 1.9402 1.9952 1.9480 1.9832 1.9419 1.8841 1.9343 1.9304 1.9852 1.9460 1.8905 1.9577 1.9938 1.9676 1.9524 1.9620 1.9572 1.9521 0.8830 1.9984 1.9604 1.9537 1.9585 1.9811 0.5906 0.5970 0.5977 6.0824 4.5476 6.1002 6.0819 6.0556 6.0630 6.0727 4.5779 4.6756 6.0451 6.0594 6.0642 5.1456 4.7923 5.1369 5.1468 4.7039 4.9592 4.5809 4.9148 4.6680 4.9450 4.7417 4.9923 5.0292 4.6411 4.9219 4.7043 4.8873 4.5817 4.8381 4.9128 4.8660 4.9020 4.9263 1.4272 4.5473 4.8942 4.9116 4.9002 4.6777 0.0967 0.0979 0.0976 3.2734 0.0404 3.2126 3.2835 3.5486 3.6148 3.2596 0.0388 0.0403 3.5307 3.6117 3.5874 0.0322 0.0371 0.0323 0.0322 0.0320 0.0237 0.0385 0.0286 0.0406 0.0310 0.0331 0.0261 0.0280 0.0419 0.0305 0.0318 0.0296 0.0379 0.0355 0.0338 0.0385 0.0332 0.0318 10.5683 0.0405 0.0398 0.0336 0.0313 0.0402 0.0000 0.0000 0.0000 14.0272 0.0000 14.0289 14.0282 0.0000 0.0000 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 W W Mo Mo W O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.493217 -0.837070 2.551815 2.514380 3.194812 3.171511 2.498593 -0.870825 -0.713544 3.194789 3.172600 3.143123 -1.177882 -0.923498 -1.172000 -1.155447 -0.624106 -1.186343 -0.874101 -1.152324 -0.706380 -1.009855 -0.508887 -1.059643 -0.945642 -0.678617 -1.049039 -0.625585 -1.111864 -0.878254 -1.083017 -0.975908 -0.925505 -1.014237 -0.986502 2.268681 -0.838500 -0.851128 -0.978953 -1.028364 -0.715205 0.157157 0.147349 0.150203 1.978335 -0.556677 1.974041 1.974003 2.355120 2.388334 1.973852 -0.590458 -0.571050 2.343511 2.384411 2.370800 -0.907823 -0.762115 -0.909864 -0.867575 -0.755818 -0.916253 -0.598711 -0.898519 -0.558909 -0.782934 -0.689565 -0.786294 -0.683363 -0.529768 -0.799116 -0.755111 -0.874894 -0.606338 -0.842002 -0.774986 -0.760172 -0.802108 -0.784925 1.701655 -0.566166 -0.691357 -0.770856 -0.806476 -0.567050 0.442670 0.437904 0.442618 2.092156 -0.562008 2.125141 2.054705 2.577720 2.449611 2.085076 -0.553118 -0.564790 2.551253 2.451139 2.419079 -0.929429 -0.762448 -0.924595 -0.900930 -0.668152 -1.077347 -0.565378 -0.967840 -0.528396 -0.857218 -0.682885 -0.942551 -0.810696 -0.518442 -0.877327 -0.693233 -0.934767 -0.573298 -0.842471 -0.859403 -0.789521 -0.860457 -0.845061 1.708560 -0.578027 -0.717244 -0.860799 -0.879453 -0.558672 0.426130 0.367184 0.378199 -5.92450896 -8.25077489 -7.96356302 12.90710768 7.72347030 2.27456031 -3.75468479 -4.29000064 3.33745288 -3.43346965 -291.4600 313.0254 -96.7463 -264.4572 -1.7433 -341.3815 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:15 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:49 Nodes: 1 Procs: 1 Jun10-2024 15:28:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:13 Nodes: 1 Procs: 5 *** (NO TITLE) *** 0 -11.92117806 -12.33278220 -12.10629252 -12.47609085 -12.51200609 -12.51894351 -12.52610071 -12.53006000 -12.53556620 -12.53776740 -12.53913773 -12.54224316 -12.54251844 -12.54305200 -12.54321127 -12.54355773 -12.54380412 -12.54428745 -12.54476091 -12.54510253 -12.54527533 -12.54537722 -12.54542393 -12.54543412 -12.54546195 -12.54548801 -12.54551502 -12.54553671 -12.54553285 -12.54554001 GEOMETRY CONVERGED