ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 11:12:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.40 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 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 11:12:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 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 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 0 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 11:12:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 0 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 11:12:41 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 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 0 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Mar11-2024 11:12:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 11:12:44 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2181.5151609999994 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar11-2024 11:12:42 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar11-2024 11:12:41 1 1 Oxygen TZP 1s t21.P ADF 2019 Mar11-2024 11:12:40 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar11-2024 11:12:39 1 1 Hydrogen TZP 1 1 -12.70404109 0.32278464 0.00100000 F 0.07197000 0.00066667 F 0.32278464 0.07197000 0.23019894 0.01000000 F 0.05598712 0.00666667 F Cartesian 2181.5151609999994 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-1.209783 -2.388442 -0.485870 Rho 0.5982589E-01 |GRAD(Rho)| 0.1225171E-15 GRAD(Rho)x -0.5494787E-16 GRAD(Rho)y 0.6612702E-16 GRAD(Rho)z 0.8728336E-16 Laplacian 0.2332489E+00 (-1/4)Del**2(Rho)) -0.5831222E-01 Diamond 0.1516493E+00 Metallicity 0.2703599E+01 Ellipticity 0.2598818E-01 Gb(Abramov) 0.6515028E-01 Vb(Abramov) -0.7198835E-01 Hb(Abramov) -0.6838067E-02 Ex_ueg -0.1728107E-01 Ec_ueg -0.2964807E-02 Delta_ex -0.2011778E-01 Delta_ec 0.6985653E-02 Delta_et -0.7716219E-01 Pxc 0.5828733E+01 Qxc -0.2879871E+01 3,-1 48 3 +1 -0.573281 -1.835189 -0.161416 Rho 0.2558853E-01 |GRAD(Rho)| 0.5762477E-15 GRAD(Rho)x 0.4604807E-15 GRAD(Rho)y -0.2961151E-15 GRAD(Rho)z 0.1798190E-15 Laplacian 0.9679282E-01 (-1/4)Del**2(Rho)) -0.2419821E-01 Diamond 0.1143284E-01 Metallicity 0.1581899E+01 Ellipticity -0.2463289E+01 Gb(Abramov) 0.2251199E-01 Vb(Abramov) -0.2082578E-01 Hb(Abramov) 0.1686214E-02 Ex_ueg -0.5569020E-02 Ec_ueg -0.1118391E-02 Delta_ex -0.5885013E-02 Delta_ec 0.1334456E-02 Delta_et -0.1191291E-01 Pxc 0.4979493E+01 Qxc -0.4410048E+01 3,+1 49 3 +1 0.750720 -1.994723 0.521697 Rho 0.2090643E-01 |GRAD(Rho)| 0.1762087E-16 GRAD(Rho)x 0.1243761E-16 GRAD(Rho)y 0.6743903E-18 GRAD(Rho)z -0.1246379E-16 Laplacian 0.7348858E-01 (-1/4)Del**2(Rho)) -0.1837215E-01 Diamond 0.6404321E-02 Metallicity 0.1487738E+01 Ellipticity -0.2368375E+01 Gb(Abramov) 0.1680359E-01 Vb(Abramov) -0.1523503E-01 Hb(Abramov) 0.1568559E-02 Ex_ueg -0.4253615E-02 Ec_ueg -0.8849043E-03 Delta_ex -0.4205477E-02 Delta_ec 0.9735307E-03 Delta_et -0.8315781E-02 Pxc 0.4806865E+01 Qxc -0.4319820E+01 3,+1 50 3 -1 -0.166337 0.009562 0.839095 Rho 0.1819882E+00 |GRAD(Rho)| 0.5635992E-15 GRAD(Rho)x -0.8920220E-16 GRAD(Rho)y 0.5449916E-15 GRAD(Rho)z 0.1125662E-15 Laplacian 0.5320694E+00 (-1/4)Del**2(Rho)) -0.1330173E+00 Diamond 0.1517496E+01 Metallicity 0.7569209E+01 Ellipticity 0.1231855E-01 Gb(Abramov) 0.2564842E+00 Vb(Abramov) -0.3799511E+00 Hb(Abramov) -0.1234669E+00 Ex_ueg -0.7616864E-01 Ec_ueg -0.1052179E-01 Delta_ex -0.6116846E-01 Delta_ec 0.1501257E-01 Delta_et -0.2111553E+00 Pxc 0.7239132E+01 Qxc -0.4074482E+01 3,-1 51 3 +1 1.432788 -0.306319 0.504829 Rho 0.7983865E-02 |GRAD(Rho)| 0.4685572E-14 GRAD(Rho)x -0.2883713E-15 GRAD(Rho)y 0.3988998E-14 GRAD(Rho)z 0.2441172E-14 Laplacian 0.3317084E-01 (-1/4)Del**2(Rho)) -0.8292711E-02 Diamond 0.8205569E-03 Metallicity 0.6625399E+00 Ellipticity -0.1375610E+01 Gb(Abramov) 0.6444182E-02 Vb(Abramov) -0.4595654E-02 Hb(Abramov) 0.1848528E-02 Ex_ueg -0.1178517E-02 Ec_ueg -0.2774974E-03 Delta_ex -0.1496348E-02 Delta_ec 0.4830686E-03 Delta_et -0.3225558E-02 Pxc 0.4246949E+01 Qxc -0.3097588E+01 3,+1 52 3 -1 -0.404568 0.875997 3.143006 Rho 0.8386995E-02 |GRAD(Rho)| 0.2849730E-16 GRAD(Rho)x -0.1747937E-16 GRAD(Rho)y -0.4643435E-17 GRAD(Rho)z -0.2202286E-16 Laplacian 0.3542532E-01 (-1/4)Del**2(Rho)) -0.8856331E-02 Diamond 0.2286490E-02 Metallicity 0.6734572E+00 Ellipticity 0.2151089E+00 Gb(Abramov) 0.6898281E-02 Vb(Abramov) -0.4940230E-02 Hb(Abramov) 0.1958050E-02 Ex_ueg -0.1258520E-02 Ec_ueg -0.2954598E-03 Delta_ex -0.2246571E-02 Delta_ec 0.1638360E-02 Delta_et -0.1019298E-01 Pxc 0.4259532E+01 Qxc -0.1371231E+01 3,-1 53 3 +1 0.142860 2.047342 -1.328860 Rho 0.2999070E-01 |GRAD(Rho)| 0.4119873E-16 GRAD(Rho)x -0.2153874E-16 GRAD(Rho)y 0.2850808E-16 GRAD(Rho)z 0.2051116E-16 Laplacian 0.1219848E+00 (-1/4)Del**2(Rho)) -0.3049621E-01 Diamond 0.2112534E-01 Metallicity 0.1635378E+01 Ellipticity -0.5797517E+01 Gb(Abramov) 0.2864294E-01 Vb(Abramov) -0.2678968E-01 Hb(Abramov) 0.1853263E-02 Ex_ueg -0.6881774E-02 Ec_ueg -0.1343127E-02 Delta_ex -0.8020188E-02 Delta_ec 0.2165000E-02 Delta_et -0.1995847E-01 Pxc 0.5123695E+01 Qxc -0.3704474E+01 3,+1 54 3 +1 0.118265 0.811614 2.848632 Rho 0.6990528E-02 |GRAD(Rho)| 0.4714607E-15 GRAD(Rho)x 0.4049021E-15 GRAD(Rho)y 0.3102661E-16 GRAD(Rho)z -0.2395138E-15 Laplacian 0.3005461E-01 (-1/4)Del**2(Rho)) -0.7513653E-02 Diamond 0.7920045E-03 Metallicity 0.5859834E+00 Ellipticity -0.1561080E+01 Gb(Abramov) 0.5742915E-02 Vb(Abramov) -0.3972176E-02 Hb(Abramov) 0.1770738E-02 Ex_ueg -0.9871845E-03 Ec_ueg -0.2335540E-03 Delta_ex -0.1413584E-02 Delta_ec 0.6194568E-03 Delta_et -0.3844338E-02 Pxc 0.4226793E+01 Qxc -0.2281973E+01 3,+1 55 3 -1 -0.290848 0.914412 0.388984 Rho 0.1826843E+00 |GRAD(Rho)| 0.1924342E-11 GRAD(Rho)x 0.1862117E-12 GRAD(Rho)y -0.8201255E-12 GRAD(Rho)z 0.1730841E-11 Laplacian 0.5450729E+00 (-1/4)Del**2(Rho)) -0.1362682E+00 Diamond 0.1564376E+01 Metallicity 0.7435791E+01 Ellipticity 0.7283418E-02 Gb(Abramov) 0.2597225E+00 Vb(Abramov) -0.3831768E+00 Hb(Abramov) -0.1234543E+00 Ex_ueg -0.7655730E-01 Ec_ueg -0.1056768E-01 Delta_ex -0.6274219E-01 Delta_ec 0.1540130E-01 Delta_et -0.2168376E+00 Pxc 0.7244479E+01 Qxc -0.4073823E+01 3,-1 56 3 -1 -0.666601 0.774368 1.364631 Rho 0.2371335E+00 |GRAD(Rho)| 0.2639425E-11 GRAD(Rho)x 0.1879152E-11 GRAD(Rho)y -0.4801625E-12 GRAD(Rho)z -0.1790195E-11 Laplacian 0.1153419E+01 (-1/4)Del**2(Rho)) -0.2883547E+00 Diamond 0.4100473E+01 Metallicity 0.5427680E+01 Ellipticity 0.2461150E-02 Gb(Abramov) 0.4530859E+00 Vb(Abramov) -0.6178172E+00 Hb(Abramov) -0.1647313E+00 Ex_ueg -0.1084032E+00 Ec_ueg -0.1424118E-01 Delta_ex -0.1393513E+00 Delta_ec 0.2634065E-01 Delta_et -0.3680561E+00 Pxc 0.7611953E+01 Qxc -0.5290353E+01 3,-1 57 3 -1 0.144979 1.128713 -2.788468 Rho 0.1013098E+00 |GRAD(Rho)| 0.1178775E-15 GRAD(Rho)x -0.9850654E-16 GRAD(Rho)y -0.2040164E-16 GRAD(Rho)z -0.6144377E-16 Laplacian 0.4076322E+00 (-1/4)Del**2(Rho)) -0.1019081E+00 Diamond 0.5188393E+00 Metallicity 0.3721895E+01 Ellipticity 0.1973400E-01 Gb(Abramov) 0.1311539E+00 Vb(Abramov) -0.1603997E+00 Hb(Abramov) -0.2924582E-01 Ex_ueg -0.3488086E-01 Ec_ueg -0.5404466E-02 Delta_ex -0.3991001E-01 Delta_ec 0.1144932E-01 Delta_et -0.1427342E+00 Pxc 0.6454082E+01 Qxc -0.3485797E+01 3,-1 58 3 +1 -0.445650 1.150475 -1.803085 Rho 0.2208970E-01 |GRAD(Rho)| 0.7350496E-16 GRAD(Rho)x -0.7263413E-16 GRAD(Rho)y -0.1588197E-17 GRAD(Rho)z -0.1116869E-16 Laplacian 0.7919728E-01 (-1/4)Del**2(Rho)) -0.1979932E-01 Diamond 0.7702892E-02 Metallicity 0.1513164E+01 Ellipticity -0.2578731E+01 Gb(Abramov) 0.1819282E-01 Vb(Abramov) -0.1658631E-01 Hb(Abramov) 0.1606504E-02 Ex_ueg -0.4577604E-02 Ec_ueg -0.9433320E-03 Delta_ex -0.4633757E-02 Delta_ec 0.1107585E-02 Delta_et -0.9556745E-02 Pxc 0.4852591E+01 Qxc -0.4183660E+01 3,+1 59 3 +1 0.373274 -0.129816 -0.761345 Rho 0.7729482E-02 |GRAD(Rho)| 0.1169599E-13 GRAD(Rho)x -0.6160866E-14 GRAD(Rho)y 0.3878366E-14 GRAD(Rho)z 0.9154131E-14 Laplacian 0.3182792E-01 (-1/4)Del**2(Rho)) -0.7956980E-02 Diamond 0.7484238E-03 Metallicity 0.6542176E+00 Ellipticity -0.1366468E+01 Gb(Abramov) 0.6172253E-02 Vb(Abramov) -0.4387525E-02 Hb(Abramov) 0.1784727E-02 Ex_ueg -0.1128718E-02 Ec_ueg -0.2662007E-03 Delta_ex -0.1421628E-02 Delta_ec 0.4588927E-03 Delta_et -0.3042093E-02 Pxc 0.4240103E+01 Qxc -0.3097953E+01 3,+1 60 3 -1 -0.130120 3.338243 -1.359084 Rho 0.1245416E+00 |GRAD(Rho)| 0.8962575E-16 GRAD(Rho)x 0.7104912E-16 GRAD(Rho)y -0.2933106E-16 GRAD(Rho)z -0.4609214E-16 Laplacian 0.5002333E+00 (-1/4)Del**2(Rho)) -0.1250583E+00 Diamond 0.8159601E+00 Metallicity 0.4278565E+01 Ellipticity 0.3092444E-01 Gb(Abramov) 0.1725506E+00 Vb(Abramov) -0.2200429E+00 Hb(Abramov) -0.4749227E-01 Ex_ueg -0.4593438E-01 Ec_ueg -0.6834335E-02 Delta_ex -0.5141563E-01 Delta_ec 0.1339599E-01 Delta_et -0.1734895E+00 Pxc 0.6721119E+01 Qxc -0.3838136E+01 3,-1 61 3 +1 1.473632 2.488206 -0.322283 Rho 0.4102154E-02 |GRAD(Rho)| 0.4810948E-17 GRAD(Rho)x -0.1923298E-17 GRAD(Rho)y 0.3364320E-17 GRAD(Rho)z 0.2850877E-17 Laplacian 0.1691335E-01 (-1/4)Del**2(Rho)) -0.4228338E-02 Diamond 0.2563288E-03 Metallicity 0.4282888E+00 Ellipticity -0.1486981E+01 Gb(Abramov) 0.3120717E-02 Vb(Abramov) -0.2013096E-02 Hb(Abramov) 0.1107621E-02 Ex_ueg -0.4849917E-03 Ec_ueg -0.1084818E-03 Delta_ex -0.7542632E-03 Delta_ec 0.4332954E-03 Delta_et -0.2257922E-02 Pxc 0.4470719E+01 Qxc -0.1740760E+01 3,+1 62 3 -1 -0.584253 2.457446 -0.499061 Rho 0.5181786E-01 |GRAD(Rho)| 0.1920202E-13 GRAD(Rho)x -0.3418103E-14 GRAD(Rho)y 0.1883001E-13 GRAD(Rho)z -0.1570049E-14 Laplacian 0.1959480E+00 (-1/4)Del**2(Rho)) -0.4898701E-01 Diamond 0.1021940E+00 Metallicity 0.2532823E+01 Ellipticity 0.2529070E-01 Gb(Abramov) 0.5333724E-01 Vb(Abramov) -0.5768747E-01 Hb(Abramov) -0.4350230E-02 Ex_ueg -0.1426782E-01 Ec_ueg -0.2515602E-02 Delta_ex -0.1618941E-01 Delta_ec 0.5684375E-02 Delta_et -0.6045237E-01 Pxc 0.5671732E+01 Qxc -0.2848054E+01 3,-1 63 3 -1 0.018725 3.709106 0.054517 Rho 0.1336991E+00 |GRAD(Rho)| 0.2637023E-14 GRAD(Rho)x -0.2114221E-14 GRAD(Rho)y -0.8050201E-17 GRAD(Rho)z -0.1576037E-14 Laplacian 0.5670189E+00 (-1/4)Del**2(Rho)) -0.1417547E+00 Diamond 0.1018678E+01 Metallicity 0.4248442E+01 Ellipticity 0.3348641E-01 Gb(Abramov) 0.1948759E+00 Vb(Abramov) -0.2479971E+00 Hb(Abramov) -0.5312121E-01 Ex_ueg -0.5049205E-01 Ec_ueg -0.7408335E-02 Delta_ex -0.5941565E-01 Delta_ec 0.1516854E-01 Delta_et -0.1992212E+00 Pxc 0.6815572E+01 Qxc -0.3917031E+01 3,-1 64 3 -1 1.441691 -2.646732 -0.152921 Rho 0.1033381E+00 |GRAD(Rho)| 0.4737886E-16 GRAD(Rho)x -0.1360166E-16 GRAD(Rho)y -0.7314977E-17 GRAD(Rho)z -0.4479110E-16 Laplacian 0.4144765E+00 (-1/4)Del**2(Rho)) -0.1036191E+00 Diamond 0.5433673E+00 Metallicity 0.3783389E+01 Ellipticity 0.2679486E-01 Gb(Abramov) 0.1344180E+00 Vb(Abramov) -0.1652169E+00 Hb(Abramov) -0.3079887E-01 Ex_ueg -0.3581508E-01 Ec_ueg -0.5527705E-02 Delta_ex -0.4081797E-01 Delta_ec 0.1167992E-01 Delta_et -0.1462937E+00 Pxc 0.6479196E+01 Qxc -0.3494715E+01 3,-1 65 3 -1 1.157980 -2.973878 1.348778 Rho 0.1969730E+00 |GRAD(Rho)| 0.2254890E-08 GRAD(Rho)x 0.1174649E-08 GRAD(Rho)y -0.4584559E-09 GRAD(Rho)z -0.1869371E-08 Laplacian 0.7411527E+00 (-1/4)Del**2(Rho)) -0.1852882E+00 Diamond 0.2103880E+01 Metallicity 0.6199878E+01 Ellipticity 0.5484103E-01 Gb(Abramov) 0.3149861E+00 Vb(Abramov) -0.4446841E+00 Hb(Abramov) -0.1296979E+00 Ex_ueg -0.8464355E-01 Ec_ueg -0.1151570E-01 Delta_ex -0.8534958E-01 Delta_ec 0.1777545E-01 Delta_et -0.2449299E+00 Pxc 0.7350273E+01 Qxc -0.4801542E+01 3,-1 66 3 +1 1.998308 -0.968389 1.435646 Rho 0.4071125E-02 |GRAD(Rho)| 0.4862752E-13 GRAD(Rho)x -0.3934172E-13 GRAD(Rho)y 0.2805607E-13 GRAD(Rho)z -0.5451724E-14 Laplacian 0.1666783E-01 (-1/4)Del**2(Rho)) -0.4166959E-02 Diamond 0.2436644E-03 Metallicity 0.4291324E+00 Ellipticity -0.1415530E+01 Gb(Abramov) 0.3076002E-02 Vb(Abramov) -0.1985045E-02 Hb(Abramov) 0.1090957E-02 Ex_ueg -0.4801065E-03 Ec_ueg -0.1071612E-03 Delta_ex -0.7343922E-03 Delta_ec 0.4130979E-03 Delta_et -0.2154889E-02 Pxc 0.4480229E+01 Qxc -0.1777768E+01 3,+1 67 3 -1 1.037600 -1.979045 2.633807 Rho 0.1585647E+00 |GRAD(Rho)| 0.8571736E-09 GRAD(Rho)x 0.3291658E-09 GRAD(Rho)y 0.6796639E-09 GRAD(Rho)z 0.4055286E-09 Laplacian 0.6815335E+00 (-1/4)Del**2(Rho)) -0.1703834E+00 Diamond 0.1471500E+01 Metallicity 0.4696817E+01 Ellipticity 0.1749190E-01 Gb(Abramov) 0.2469655E+00 Vb(Abramov) -0.3235476E+00 Hb(Abramov) -0.7658212E-01 Ex_ueg -0.6338607E-01 Ec_ueg -0.8994015E-02 Delta_ex -0.7415475E-01 Delta_ec 0.1697271E-01 Delta_et -0.2274298E+00 Pxc 0.7047583E+01 Qxc -0.4369057E+01 3,-1 68 3 -1 1.197273 -1.283753 -1.646758 Rho 0.1586426E+00 |GRAD(Rho)| 0.6701482E-15 GRAD(Rho)x 0.5007320E-16 GRAD(Rho)y -0.5727298E-15 GRAD(Rho)z 0.3443426E-15 Laplacian 0.6687360E+00 (-1/4)Del**2(Rho)) -0.1671840E+00 Diamond 0.1458750E+01 Metallicity 0.4790620E+01 Ellipticity 0.1763746E-01 Gb(Abramov) 0.2449418E+00 Vb(Abramov) -0.3226997E+00 Hb(Abramov) -0.7775783E-01 Ex_ueg -0.6342761E-01 Ec_ueg -0.8999044E-02 Delta_ex -0.7290086E-01 Delta_ec 0.1688348E-01 Delta_et -0.2268301E+00 Pxc 0.7048261E+01 Qxc -0.4317880E+01 3,-1 69 3 -1 0.577985 -1.486975 -0.194629 Rho 0.3655933E-01 |GRAD(Rho)| 0.3384054E-14 GRAD(Rho)x 0.3352399E-14 GRAD(Rho)y 0.2960588E-15 GRAD(Rho)z -0.3543933E-15 Laplacian 0.1382658E+00 (-1/4)Del**2(Rho)) -0.3456644E-01 Diamond 0.4351609E-01 Metallicity 0.2007069E+01 Ellipticity 0.1374080E+00 Gb(Abramov) 0.3460716E-01 Vb(Abramov) -0.3464789E-01 Hb(Abramov) -0.4072608E-04 Ex_ueg -0.8961542E-02 Ec_ueg -0.1686650E-02 Delta_ex -0.1037883E-01 Delta_ec 0.3862637E-02 Delta_et -0.3744799E-01 Pxc 0.5313220E+01 Qxc -0.2686979E+01 3,-1 70 3 -1 1.763878 -2.688845 -1.648986 Rho 0.2545717E+00 |GRAD(Rho)| 0.2705861E-15 GRAD(Rho)x 0.2180331E-15 GRAD(Rho)y -0.1392116E-15 GRAD(Rho)z -0.7936360E-16 Laplacian 0.9141652E+00 (-1/4)Del**2(Rho)) -0.2285413E+00 Diamond 0.3461230E+01 Metallicity 0.7707944E+01 Ellipticity 0.1287910E-01 Gb(Abramov) 0.4459581E+00 Vb(Abramov) -0.6633750E+00 Hb(Abramov) -0.2174168E+00 Ex_ueg -0.1191604E+00 Ec_ueg -0.1545222E-01 Delta_ex -0.1121214E+00 Delta_ec 0.1975462E-01 Delta_et -0.2736493E+00 Pxc 0.7711536E+01 Qxc -0.5675703E+01 3,-1 71 3 +1 2.100606 -0.044344 -1.133060 Rho 0.1204162E-01 |GRAD(Rho)| 0.3468474E-13 GRAD(Rho)x 0.1529598E-13 GRAD(Rho)y -0.2306434E-13 GRAD(Rho)z 0.2090695E-13 Laplacian 0.5970781E-01 (-1/4)Del**2(Rho)) -0.1492695E-01 Diamond 0.2403475E-02 Metallicity 0.7301134E+00 Ellipticity -0.1266164E+01 Gb(Abramov) 0.1176770E-01 Vb(Abramov) -0.8608441E-02 Hb(Abramov) 0.3159256E-02 Ex_ueg -0.2038442E-02 Ec_ueg -0.4614908E-03 Delta_ex -0.2937465E-02 Delta_ec 0.7747934E-03 Delta_et -0.5814744E-02 Pxc 0.4417081E+01 Qxc -0.3791288E+01 3,+1 72 3 +1 -1.181709 -0.088140 -0.264098 Rho 0.1076804E-01 |GRAD(Rho)| 0.3377070E-16 GRAD(Rho)x 0.2330357E-16 GRAD(Rho)y 0.2429907E-17 GRAD(Rho)z 0.2432075E-16 Laplacian 0.4671336E-01 (-1/4)Del**2(Rho)) -0.1167834E-01 Diamond 0.1753659E-02 Metallicity 0.7745806E+00 Ellipticity -0.1443850E+01 Gb(Abramov) 0.9293195E-02 Vb(Abramov) -0.6908051E-02 Hb(Abramov) 0.2385144E-02 Ex_ueg -0.1756173E-02 Ec_ueg -0.4030004E-03 Delta_ex -0.2278519E-02 Delta_ec 0.6898235E-03 Delta_et -0.4968976E-02 Pxc 0.4357746E+01 Qxc -0.3303046E+01 3,+1 73 3 -1 2.048829 -1.524198 -0.591931 Rho 0.1029300E+00 |GRAD(Rho)| 0.3825323E-12 GRAD(Rho)x -0.2629278E-12 GRAD(Rho)y -0.2166411E-12 GRAD(Rho)z -0.1739730E-12 Laplacian 0.4347489E+00 (-1/4)Del**2(Rho)) -0.1086872E+00 Diamond 0.5670198E+00 Metallicity 0.3583257E+01 Ellipticity 0.4379848E-01 Gb(Abramov) 0.1373672E+00 Vb(Abramov) -0.1660472E+00 Hb(Abramov) -0.2867996E-01 Ex_ueg -0.3562660E-01 Ec_ueg -0.5502880E-02 Delta_ex -0.4277151E-01 Delta_ec 0.1225571E-01 Delta_et -0.1533778E+00 Pxc 0.6474173E+01 Qxc -0.3489926E+01 3,-1 74 3 +3 1.829193 -0.862751 1.373108 Rho 0.4046262E-02 |GRAD(Rho)| 0.1442804E-15 GRAD(Rho)x -0.9551312E-16 GRAD(Rho)y 0.1079077E-15 GRAD(Rho)z -0.7071957E-17 Laplacian 0.1662949E-01 (-1/4)Del**2(Rho)) -0.4157372E-02 Diamond 0.1778673E-03 Metallicity 0.4257529E+00 Ellipticity -0.5922670E+00 Gb(Abramov) 0.3066584E-02 Vb(Abramov) -0.1975795E-02 Hb(Abramov) 0.1090789E-02 Ex_ueg -0.4762011E-03 Ec_ueg -0.1061033E-03 Delta_ex -0.6539226E-03 Delta_ec 0.2731161E-03 Delta_et -0.1494820E-02 Pxc 0.4488089E+01 Qxc -0.2394303E+01 3,+3 75 3 +1 2.423250 0.697736 1.600512 Rho 0.2932573E-01 |GRAD(Rho)| 0.2502177E-16 GRAD(Rho)x -0.1551883E-16 GRAD(Rho)y 0.1398577E-16 GRAD(Rho)z 0.1377147E-16 Laplacian 0.1168403E+00 (-1/4)Del**2(Rho)) -0.2921008E-01 Diamond 0.1893028E-01 Metallicity 0.1644758E+01 Ellipticity -0.4520720E+01 Gb(Abramov) 0.2748063E-01 Vb(Abramov) -0.2575119E-01 Hb(Abramov) 0.1729443E-02 Ex_ueg -0.6679083E-02 Ec_ueg -0.1308880E-02 Delta_ex -0.7575417E-02 Delta_ec 0.1965712E-02 Delta_et -0.1803471E-01 Pxc 0.5102899E+01 Qxc -0.3853778E+01 3,+1 76 3 -1 2.796626 0.382647 2.847765 Rho 0.1238187E+00 |GRAD(Rho)| 0.1711362E-13 GRAD(Rho)x 0.5586284E-14 GRAD(Rho)y -0.1522109E-13 GRAD(Rho)z -0.5476102E-14 Laplacian 0.4988716E+00 (-1/4)Del**2(Rho)) -0.1247179E+00 Diamond 0.8075772E+00 Metallicity 0.4248816E+01 Ellipticity 0.3309852E-01 Gb(Abramov) 0.1714625E+00 Vb(Abramov) -0.2182071E+00 Hb(Abramov) -0.4674459E-01 Ex_ueg -0.4557918E-01 Ec_ueg -0.6789257E-02 Delta_ex -0.5119807E-01 Delta_ec 0.1336663E-01 Delta_et -0.1729178E+00 Pxc 0.6713427E+01 Qxc -0.3830292E+01 3,-1 77 3 +3 1.231788 0.187730 -0.359418 Rho 0.4387930E-02 |GRAD(Rho)| 0.1532756E-16 GRAD(Rho)x 0.4478651E-17 GRAD(Rho)y 0.5634415E-17 GRAD(Rho)z 0.1353252E-16 Laplacian 0.1795262E-01 (-1/4)Del**2(Rho)) -0.4488154E-02 Diamond 0.1139981E-03 Metallicity 0.4514243E+00 Ellipticity -0.1441572E+00 Gb(Abramov) 0.3329780E-02 Vb(Abramov) -0.2171405E-02 Hb(Abramov) 0.1158374E-02 Ex_ueg -0.5305562E-03 Ec_ueg -0.1206688E-03 Delta_ex -0.6083634E-03 Delta_ec 0.9711544E-04 Delta_et -0.6987301E-03 Pxc 0.4396797E+01 Qxc -0.6264333E+01 3,+3 78 3 -1 2.553742 0.296101 4.315707 Rho 0.2630857E+00 |GRAD(Rho)| 0.2143231E-14 GRAD(Rho)x 0.1029450E-14 GRAD(Rho)y -0.1678074E-14 GRAD(Rho)z 0.8471956E-15 Laplacian 0.9775172E+00 (-1/4)Del**2(Rho)) -0.2443793E+00 Diamond 0.3844921E+01 Metallicity 0.7614665E+01 Ellipticity 0.1686203E-02 Gb(Abramov) 0.4730639E+00 Vb(Abramov) -0.7017485E+00 Hb(Abramov) -0.2286846E+00 Ex_ueg -0.1245034E+00 Ec_ueg -0.1604954E-01 Delta_ex -0.1209084E+00 Delta_ec 0.2086162E-01 Delta_et -0.2888441E+00 Pxc 0.7757444E+01 Qxc -0.5795731E+01 3,-1 79 3 -1 2.960569 1.033972 -0.453539 Rho 0.1265360E+00 |GRAD(Rho)| 0.6486218E-13 GRAD(Rho)x 0.1862333E-13 GRAD(Rho)y 0.4574038E-13 GRAD(Rho)z 0.4204868E-13 Laplacian 0.5261832E+00 (-1/4)Del**2(Rho)) -0.1315458E+00 Diamond 0.8826308E+00 Metallicity 0.4176699E+01 Ellipticity 0.3209942E-01 Gb(Abramov) 0.1792684E+00 Vb(Abramov) -0.2269910E+00 Hb(Abramov) -0.4772261E-01 Ex_ueg -0.4691777E-01 Ec_ueg -0.6958869E-02 Delta_ex -0.5438642E-01 Delta_ec 0.1421223E-01 Delta_et -0.1848647E+00 Pxc 0.6742155E+01 Qxc -0.3826735E+01 3,-1 80 3 -1 3.453049 1.669282 0.640288 Rho 0.9480907E-01 |GRAD(Rho)| 0.2344505E-12 GRAD(Rho)x -0.2185866E-12 GRAD(Rho)y 0.6929222E-13 GRAD(Rho)z -0.4884207E-13 Laplacian 0.3839700E+00 (-1/4)Del**2(Rho)) -0.9599251E-01 Diamond 0.4500039E+00 Metallicity 0.3537792E+01 Ellipticity 0.2712771E-01 Gb(Abramov) 0.1205953E+00 Vb(Abramov) -0.1451980E+00 Hb(Abramov) -0.2460275E-01 Ex_ueg -0.3192897E-01 Ec_ueg -0.5011692E-02 Delta_ex -0.3699953E-01 Delta_ec 0.1090498E-01 Delta_et -0.1340934E+00 Pxc 0.6370897E+01 Qxc -0.3392903E+01 3,-1 81 3 -1 3.056464 -0.254359 0.082265 Rho 0.1855323E+00 |GRAD(Rho)| 0.6231605E-14 GRAD(Rho)x -0.5038315E-14 GRAD(Rho)y -0.3566483E-14 GRAD(Rho)z 0.8535111E-15 Laplacian 0.7796959E+00 (-1/4)Del**2(Rho)) -0.1949240E+00 Diamond 0.2022166E+01 Metallicity 0.5334008E+01 Ellipticity 0.3114857E-01 Gb(Abramov) 0.3032370E+00 Vb(Abramov) -0.4115500E+00 Hb(Abramov) -0.1083130E+00 Ex_ueg -0.7815276E-01 Ec_ueg -0.1075571E-01 Delta_ex -0.8815719E-01 Delta_ec 0.1849710E-01 Delta_et -0.2518479E+00 Pxc 0.7266164E+01 Qxc -0.4766001E+01 3,-1 82 3 +1 -1.217013 2.285731 0.861575 Rho 0.6935472E-02 |GRAD(Rho)| 0.2379803E-11 GRAD(Rho)x 0.1202024E-11 GRAD(Rho)y 0.7492703E-12 GRAD(Rho)z -0.1912379E-11 Laplacian 0.2951558E-01 (-1/4)Del**2(Rho)) -0.7378895E-02 Diamond 0.7566328E-03 Metallicity 0.5888733E+00 Ellipticity -0.1546758E+01 Gb(Abramov) 0.5643469E-02 Vb(Abramov) -0.3908043E-02 Hb(Abramov) 0.1735426E-02 Ex_ueg -0.9768317E-03 Ec_ueg -0.2311319E-03 Delta_ex -0.1377983E-02 Delta_ec 0.5945316E-03 Delta_et -0.3689550E-02 Pxc 0.4226296E+01 Qxc -0.2317763E+01 3,+1 83 3 -1 -1.580924 2.334722 1.363796 Rho 0.8446854E-02 |GRAD(Rho)| 0.1453009E-12 GRAD(Rho)x 0.8811171E-13 GRAD(Rho)y -0.7417178E-13 GRAD(Rho)z 0.8858460E-13 Laplacian 0.3567967E-01 (-1/4)Del**2(Rho)) -0.8919918E-02 Diamond 0.2328957E-02 Metallicity 0.6766290E+00 Ellipticity 0.2021724E+00 Gb(Abramov) 0.6952525E-02 Vb(Abramov) -0.4985131E-02 Hb(Abramov) 0.1967394E-02 Ex_ueg -0.1270511E-02 Ec_ueg -0.2981332E-03 Delta_ex -0.2267421E-02 Delta_ec 0.1653351E-02 Delta_et -0.1030801E-01 Pxc 0.4261555E+01 Qxc -0.1371410E+01 3,-1 84 3 +1 -1.330482 1.934730 -1.085509 Rho 0.2783021E-01 |GRAD(Rho)| 0.2424389E-14 GRAD(Rho)x 0.1207766E-14 GRAD(Rho)y 0.1465333E-14 GRAD(Rho)z 0.1507236E-14 Laplacian 0.1109269E+00 (-1/4)Del**2(Rho)) -0.2773173E-01 Diamond 0.1750210E-01 Metallicity 0.1587707E+01 Ellipticity -0.6002943E+01 Gb(Abramov) 0.2582613E-01 Vb(Abramov) -0.2392053E-01 Hb(Abramov) 0.1905597E-02 Ex_ueg -0.6228839E-02 Ec_ueg -0.1232240E-02 Delta_ex -0.7164706E-02 Delta_ec 0.1997455E-02 Delta_et -0.1807886E-01 Pxc 0.5054891E+01 Qxc -0.3586918E+01 3,+1 85 3 -1 -0.284321 -2.922245 1.869618 Rho 0.1818314E+00 |GRAD(Rho)| 0.3173336E-13 GRAD(Rho)x 0.3023921E-13 GRAD(Rho)y 0.2396520E-14 GRAD(Rho)z 0.9319477E-14 Laplacian 0.7036915E+00 (-1/4)Del**2(Rho)) -0.1759229E+00 Diamond 0.1804687E+01 Metallicity 0.5714949E+01 Ellipticity 0.5667875E-01 Gb(Abramov) 0.2848470E+00 Vb(Abramov) -0.3937711E+00 Hb(Abramov) -0.1089241E+00 Ex_ueg -0.7608113E-01 Ec_ueg -0.1051146E-01 Delta_ex -0.7933868E-01 Delta_ec 0.1710429E-01 Delta_et -0.2334106E+00 Pxc 0.7237925E+01 Qxc -0.4638526E+01 3,-1 86 3 -1 0.372524 -2.438612 -1.108301 Rho 0.2080216E+00 |GRAD(Rho)| 0.3226124E-15 GRAD(Rho)x 0.2542996E-15 GRAD(Rho)y 0.1709787E-15 GRAD(Rho)z -0.1008799E-15 Laplacian 0.7870166E+00 (-1/4)Del**2(Rho)) -0.1967542E+00 Diamond 0.2352576E+01 Metallicity 0.6394550E+01 Ellipticity 0.5818024E-01 Gb(Abramov) 0.3408618E+00 Vb(Abramov) -0.4849695E+00 Hb(Abramov) -0.1441077E+00 Ex_ueg -0.9103246E-01 Ec_ueg -0.1225662E-01 Delta_ex -0.9168804E-01 Delta_ec 0.1821817E-01 Delta_et -0.2508487E+00 Pxc 0.7427209E+01 Qxc -0.5032780E+01 3,-1 87 3 -1 0.263772 -1.803926 1.396884 Rho 0.3797903E-01 |GRAD(Rho)| 0.1323110E-15 GRAD(Rho)x -0.1536460E-16 GRAD(Rho)y 0.1141612E-15 GRAD(Rho)z -0.6509501E-16 Laplacian 0.1440023E+00 (-1/4)Del**2(Rho)) -0.3600058E-01 Diamond 0.4792333E-01 Metallicity 0.2053447E+01 Ellipticity 0.8210398E-01 Gb(Abramov) 0.3632127E-01 Vb(Abramov) -0.3664195E-01 Hb(Abramov) -0.3206849E-03 Ex_ueg -0.9428520E-02 Ec_ueg -0.1762060E-02 Delta_ex -0.1092462E-01 Delta_ec 0.4042959E-02 Delta_et -0.3959981E-01 Pxc 0.5350852E+01 Qxc -0.2702135E+01 3,-1 88 3 -1 0.830198 -3.491192 2.727034 Rho 0.2572315E+00 |GRAD(Rho)| 0.7127962E-15 GRAD(Rho)x 0.1030805E-15 GRAD(Rho)y -0.4640385E-15 GRAD(Rho)z 0.5311506E-15 Laplacian 0.9310336E+00 (-1/4)Del**2(Rho)) -0.2327584E+00 Diamond 0.3559957E+01 Metallicity 0.7700545E+01 Ellipticity 0.5115166E-02 Gb(Abramov) 0.4539000E+00 Vb(Abramov) -0.6750416E+00 Hb(Abramov) -0.2211416E+00 Ex_ueg -0.1208233E+00 Ec_ueg -0.1563840E-01 Delta_ex -0.1144568E+00 Delta_ec 0.1997235E-01 Delta_et -0.2763053E+00 Pxc 0.7726062E+01 Qxc -0.5730765E+01 3,-1 89 3 +1 0.798994 -0.432356 1.926661 Rho 0.1017933E-01 |GRAD(Rho)| 0.2155786E-15 GRAD(Rho)x -0.1595436E-15 GRAD(Rho)y 0.1184870E-15 GRAD(Rho)z -0.8355122E-16 Laplacian 0.4395020E-01 (-1/4)Del**2(Rho)) -0.1098755E-01 Diamond 0.1533181E-02 Metallicity 0.7496363E+00 Ellipticity -0.1434731E+01 Gb(Abramov) 0.8697812E-02 Vb(Abramov) -0.6408073E-02 Hb(Abramov) 0.2289739E-02 Ex_ueg -0.1629335E-02 Ec_ueg -0.3761864E-03 Delta_ex -0.2115037E-02 Delta_ec 0.6523624E-03 Delta_et -0.4629296E-02 Pxc 0.4331190E+01 Qxc -0.3242120E+01 3,+1 90 3 -1 2.144897 1.514388 3.450743 Rho 0.1222776E+00 |GRAD(Rho)| 0.3260258E-13 GRAD(Rho)x -0.1930114E-13 GRAD(Rho)y 0.2011000E-13 GRAD(Rho)z 0.1691101E-13 Laplacian 0.4729186E+00 (-1/4)Del**2(Rho)) -0.1182297E+00 Diamond 0.7617459E+00 Metallicity 0.4389399E+01 Ellipticity 0.1236290E-01 Gb(Abramov) 0.1653126E+00 Vb(Abramov) -0.2123956E+00 Hb(Abramov) -0.4708297E-01 Ex_ueg -0.4482439E-01 Ec_ueg -0.6693293E-02 Delta_ex -0.4848930E-01 Delta_ec 0.1288649E-01 Delta_et -0.1666467E+00 Pxc 0.6696911E+01 Qxc -0.3762802E+01 3,-1 91 3 -1 1.889949 1.376688 -1.747854 Rho 0.1691949E+00 |GRAD(Rho)| 0.6640633E-12 GRAD(Rho)x -0.4760099E-12 GRAD(Rho)y 0.3740660E-13 GRAD(Rho)z -0.4615142E-12 Laplacian 0.7140942E+00 (-1/4)Del**2(Rho)) -0.1785236E+00 Diamond 0.1671001E+01 Metallicity 0.4994627E+01 Ellipticity 0.2474885E-01 Gb(Abramov) 0.2676255E+00 Vb(Abramov) -0.3567274E+00 Hb(Abramov) -0.8910191E-01 Ex_ueg -0.6911432E-01 Ec_ueg -0.9683383E-02 Delta_ex -0.7899858E-01 Delta_ec 0.1755518E-01 Delta_et -0.2372819E+00 Pxc 0.7137415E+01 Qxc -0.4500016E+01 3,-1 92 3 +1 1.262329 1.214719 -0.213957 Rho 0.8033090E-02 |GRAD(Rho)| 0.7495434E-14 GRAD(Rho)x 0.2161555E-14 GRAD(Rho)y -0.7356202E-15 GRAD(Rho)z 0.7139193E-14 Laplacian 0.3321566E-01 (-1/4)Del**2(Rho)) -0.8303914E-02 Diamond 0.8100768E-03 Metallicity 0.6684589E+00 Ellipticity -0.1360324E+01 Gb(Abramov) 0.6461081E-02 Vb(Abramov) -0.4618247E-02 Hb(Abramov) 0.1842834E-02 Ex_ueg -0.1188216E-02 Ec_ueg -0.2796868E-03 Delta_ex -0.1491549E-02 Delta_ec 0.4674302E-03 Delta_et -0.3139184E-02 Pxc 0.4248379E+01 Qxc -0.3190955E+01 3,+1 93 3 -1 2.296059 0.845744 0.909070 Rho 0.3863295E-01 |GRAD(Rho)| 0.5481482E-16 GRAD(Rho)x -0.5436448E-16 GRAD(Rho)y 0.2212874E-17 GRAD(Rho)z 0.6653656E-17 Laplacian 0.1446670E+00 (-1/4)Del**2(Rho)) -0.3616674E-01 Diamond 0.4939954E-01 Metallicity 0.2103004E+01 Ellipticity 0.8793671E-01 Gb(Abramov) 0.3678763E-01 Vb(Abramov) -0.3740852E-01 Hb(Abramov) -0.6208888E-03 Ex_ueg -0.9645591E-02 Ec_ueg -0.1796923E-02 Delta_ex -0.1102950E-01 Delta_ec 0.4074548E-02 Delta_et -0.4009291E-01 Pxc 0.5367836E+01 Qxc -0.2706925E+01 3,-1 94 3 -1 1.594736 0.777337 2.471778 Rho 0.5365617E-01 |GRAD(Rho)| 0.1097911E-15 GRAD(Rho)x 0.3196109E-16 GRAD(Rho)y -0.3242527E-16 GRAD(Rho)z 0.9990584E-16 Laplacian 0.2040689E+00 (-1/4)Del**2(Rho)) -0.5101722E-01 Diamond 0.1119948E+00 Metallicity 0.2577523E+01 Ellipticity 0.2622814E-01 Gb(Abramov) 0.5592782E-01 Vb(Abramov) -0.6083842E-01 Hb(Abramov) -0.4910601E-02 Ex_ueg -0.1494668E-01 Ec_ueg -0.2617948E-02 Delta_ex -0.1702599E-01 Delta_ec 0.5946223E-02 Delta_et -0.6381567E-01 Pxc 0.5709309E+01 Qxc -0.2863328E+01 3,-1 95 3 +1 1.754945 1.883788 2.292967 Rho 0.2766999E-01 |GRAD(Rho)| 0.6723121E-16 GRAD(Rho)x 0.3011433E-16 GRAD(Rho)y 0.3750204E-16 GRAD(Rho)z 0.4697615E-16 Laplacian 0.1095660E+00 (-1/4)Del**2(Rho)) -0.2739150E-01 Diamond 0.1683298E-01 Metallicity 0.1592034E+01 Ellipticity -0.5190249E+01 Gb(Abramov) 0.2552903E-01 Vb(Abramov) -0.2366656E-01 Hb(Abramov) 0.1862469E-02 Ex_ueg -0.6181070E-02 Ec_ueg -0.1224061E-02 Delta_ex -0.7035799E-02 Delta_ec 0.1919159E-02 Delta_et -0.1735352E-01 Pxc 0.5049642E+01 Qxc -0.3666085E+01 3,+1 96 3 -1 1.572172 1.465518 -3.220872 Rho 0.2580703E+00 |GRAD(Rho)| 0.3065686E-15 GRAD(Rho)x -0.2635153E-15 GRAD(Rho)y 0.1299687E-16 GRAD(Rho)z 0.1561251E-15 Laplacian 0.9290229E+00 (-1/4)Del**2(Rho)) -0.2322557E+00 Diamond 0.3571094E+01 Metallicity 0.7759199E+01 Ellipticity 0.5004222E-02 Gb(Abramov) 0.4551902E+00 Vb(Abramov) -0.6781247E+00 Hb(Abramov) -0.2229345E+00 Ex_ueg -0.1213489E+00 Ec_ueg -0.1569720E-01 Delta_ex -0.1143312E+00 Delta_ec 0.1995120E-01 Delta_et -0.2762266E+00 Pxc 0.7730608E+01 Qxc -0.5730545E+01 3,-1 97 3 +3 1.357214 2.306186 -0.203329 Rho 0.4061056E-02 |GRAD(Rho)| 0.3921141E-17 GRAD(Rho)x -0.3883309E-17 GRAD(Rho)y -0.2576115E-18 GRAD(Rho)z 0.4784311E-18 Laplacian 0.1679336E-01 (-1/4)Del**2(Rho)) -0.4198339E-02 Diamond 0.1757328E-03 Metallicity 0.4241706E+00 Ellipticity -0.5284528E+00 Gb(Abramov) 0.3095695E-02 Vb(Abramov) -0.1993051E-02 Hb(Abramov) 0.1102644E-02 Ex_ueg -0.4785240E-03 Ec_ueg -0.1067327E-03 Delta_ex -0.6550643E-03 Delta_ec 0.2653646E-03 Delta_et -0.1462101E-02 Pxc 0.4483386E+01 Qxc -0.2468544E+01 3,+3 98 3 -1 1.664629 2.213701 1.607718 Rho 0.3695999E-01 |GRAD(Rho)| 0.4253076E-13 GRAD(Rho)x 0.1082168E-13 GRAD(Rho)y -0.3804919E-13 GRAD(Rho)z 0.1562100E-13 Laplacian 0.1389895E+00 (-1/4)Del**2(Rho)) -0.3474738E-01 Diamond 0.4454152E-01 Metallicity 0.2033219E+01 Ellipticity 0.7771645E-01 Gb(Abramov) 0.3493976E-01 Vb(Abramov) -0.3513213E-01 Hb(Abramov) -0.1923794E-03 Ex_ueg -0.9092727E-02 Ec_ueg -0.1707892E-02 Delta_ex -0.1047085E-01 Delta_ec 0.3899148E-02 Delta_et -0.3791374E-01 Pxc 0.5323948E+01 Qxc -0.2685421E+01 3,-1 99 3 -1 3.459242 0.445365 1.368430 Rho 0.1617279E+00 |GRAD(Rho)| 0.2373238E-11 GRAD(Rho)x -0.1051881E-11 GRAD(Rho)y -0.2057406E-11 GRAD(Rho)z -0.5411916E-12 Laplacian 0.6232449E+00 (-1/4)Del**2(Rho)) -0.1558112E+00 Diamond 0.1394937E+01 Metallicity 0.5307981E+01 Ellipticity 0.3347697E-01 Gb(Abramov) 0.2417146E+00 Vb(Abramov) -0.3276181E+00 Hb(Abramov) -0.8590342E-01 Ex_ueg -0.6507762E-01 Ec_ueg -0.9198447E-02 Delta_ex -0.6829888E-01 Delta_ec 0.1571668E-01 Delta_et -0.2118307E+00 Pxc 0.7074848E+01 Qxc -0.4345631E+01 3,-1 100 3 -1 4.335560 0.535424 0.112263 Rho 0.2574785E+00 |GRAD(Rho)| 0.1060079E-14 GRAD(Rho)x -0.9089951E-15 GRAD(Rho)y 0.1713582E-15 GRAD(Rho)z 0.5178150E-15 Laplacian 0.9247534E+00 (-1/4)Del**2(Rho)) -0.2311884E+00 Diamond 0.3547325E+01 Metallicity 0.7765249E+01 Ellipticity 0.2933829E-02 Gb(Abramov) 0.4533314E+00 Vb(Abramov) -0.6754745E+00 Hb(Abramov) -0.2221431E+00 Ex_ueg -0.1209780E+00 Ec_ueg -0.1565571E-01 Delta_ex -0.1137489E+00 Delta_ec 0.1989487E-01 Delta_et -0.2755432E+00 Pxc 0.7727402E+01 Qxc -0.5717499E+01 3,-1 101 3 -1 -2.619992 -2.745414 -0.156830 Rho 0.2483040E+00 |GRAD(Rho)| 0.5101521E-14 GRAD(Rho)x -0.3569194E-15 GRAD(Rho)y -0.4520906E-14 GRAD(Rho)z 0.2336564E-14 Laplacian 0.9072467E+00 (-1/4)Del**2(Rho)) -0.2268117E+00 Diamond 0.3332134E+01 Metallicity 0.7450647E+01 Ellipticity 0.2735178E-01 Gb(Abramov) 0.4328567E+00 Vb(Abramov) -0.6389018E+00 Hb(Abramov) -0.2060451E+00 Ex_ueg -0.1152648E+00 Ec_ueg -0.1501503E-01 Delta_ex -0.1105397E+00 Delta_ec 0.1974231E-01 Delta_et -0.2732929E+00 Pxc 0.7676626E+01 Qxc -0.5599127E+01 3,-1 102 3 +1 -1.870324 -0.402822 1.283098 Rho 0.7888269E-02 |GRAD(Rho)| 0.1070381E-16 GRAD(Rho)x 0.9654767E-17 GRAD(Rho)y 0.4604059E-17 GRAD(Rho)z -0.3994846E-18 Laplacian 0.2901867E-01 (-1/4)Del**2(Rho)) -0.7254668E-02 Diamond 0.9784960E-03 Metallicity 0.7422870E+00 Ellipticity -0.2557125E+01 Gb(Abramov) 0.5733953E-02 Vb(Abramov) -0.4213238E-02 Hb(Abramov) 0.1520715E-02 Ex_ueg -0.1159740E-02 Ec_ueg -0.2732487E-03 Delta_ex -0.1442793E-02 Delta_ec 0.6684209E-03 Delta_et -0.4251388E-02 Pxc 0.4244266E+01 Qxc -0.2158509E+01 3,+1 103 3 +1 0.448702 2.252555 0.616996 Rho 0.1003824E-01 |GRAD(Rho)| 0.3121648E-14 GRAD(Rho)x -0.8792953E-15 GRAD(Rho)y 0.2452194E-14 GRAD(Rho)z -0.1719963E-14 Laplacian 0.4345376E-01 (-1/4)Del**2(Rho)) -0.1086344E-01 Diamond 0.1481612E-02 Metallicity 0.7407667E+00 Ellipticity -0.1422441E+01 Gb(Abramov) 0.8583506E-02 Vb(Abramov) -0.6303572E-02 Hb(Abramov) 0.2279934E-02 Ex_ueg -0.1599294E-02 Ec_ueg -0.3697818E-03 Delta_ex -0.2081662E-02 Delta_ec 0.6412981E-03 Delta_et -0.4537125E-02 Pxc 0.4324966E+01 Qxc -0.3246013E+01 3,+1 104 3 -1 0.368029 0.820123 1.154400 Rho 0.1819255E+00 |GRAD(Rho)| 0.2688496E-13 GRAD(Rho)x -0.2397545E-13 GRAD(Rho)y -0.6581683E-14 GRAD(Rho)z -0.1023038E-13 Laplacian 0.5372087E+00 (-1/4)Del**2(Rho)) -0.1343022E+00 Diamond 0.1532642E+01 Metallicity 0.7492487E+01 Ellipticity 0.1047924E-01 Gb(Abramov) 0.2572443E+00 Vb(Abramov) -0.3801865E+00 Hb(Abramov) -0.1229421E+00 Ex_ueg -0.7613361E-01 Ec_ueg -0.1051765E-01 Delta_ex -0.6176273E-01 Delta_ec 0.1517430E-01 Delta_et -0.2134593E+00 Pxc 0.7238649E+01 Qxc -0.4070219E+01 3,-1 105 3 -1 1.123193 0.330637 -2.261419 Rho 0.1376633E+00 |GRAD(Rho)| 0.1179340E-15 GRAD(Rho)x -0.9654482E-17 GRAD(Rho)y 0.1099381E-15 GRAD(Rho)z -0.4157915E-16 Laplacian 0.5811917E+00 (-1/4)Del**2(Rho)) -0.1452979E+00 Diamond 0.1074314E+01 Metallicity 0.4351684E+01 Ellipticity 0.2145498E-01 Gb(Abramov) 0.2022471E+00 Vb(Abramov) -0.2591962E+00 Hb(Abramov) -0.5694913E-01 Ex_ueg -0.5249798E-01 Ec_ueg -0.7658527E-02 Delta_ex -0.6125185E-01 Delta_ec 0.1529735E-01 Delta_et -0.2015788E+00 Pxc 0.6854841E+01 Qxc -0.4004083E+01 3,-1 106 3 -1 1.151611 0.666838 4.026992 Rho 0.1629452E+00 |GRAD(Rho)| 0.1573798E-13 GRAD(Rho)x 0.1312448E-13 GRAD(Rho)y -0.3685413E-14 GRAD(Rho)z -0.7864450E-14 Laplacian 0.6434499E+00 (-1/4)Del**2(Rho)) -0.1608625E+00 Diamond 0.1470024E+01 Metallicity 0.5205961E+01 Ellipticity 0.1332849E+00 Gb(Abramov) 0.2468156E+00 Vb(Abramov) -0.3327687E+00 Hb(Abramov) -0.8595314E-01 Ex_ueg -0.6573153E-01 Ec_ueg -0.9277276E-02 Delta_ex -0.7079437E-01 Delta_ec 0.1646361E-01 Delta_et -0.2227994E+00 Pxc 0.7085218E+01 Qxc -0.4300052E+01 3,-1 107 3 -1 0.357550 1.329444 -1.390814 Rho 0.4042010E-01 |GRAD(Rho)| 0.1684199E-15 GRAD(Rho)x 0.9987111E-16 GRAD(Rho)y -0.3640223E-17 GRAD(Rho)z -0.1355647E-15 Laplacian 0.1531703E+00 (-1/4)Del**2(Rho)) -0.3829258E-01 Diamond 0.5587199E-01 Metallicity 0.2141744E+01 Ellipticity 0.7949580E-01 Gb(Abramov) 0.3919720E-01 Vb(Abramov) -0.4010183E-01 Hb(Abramov) -0.9046232E-03 Ex_ueg -0.1024507E-01 Ec_ueg -0.1892613E-02 Delta_ex -0.1182508E-01 Delta_ec 0.4338151E-02 Delta_et -0.4320692E-01 Pxc 0.5413189E+01 Qxc -0.2725834E+01 3,-1 108 3 -1 0.761367 2.271157 -2.202222 Rho 0.1596305E+00 |GRAD(Rho)| 0.7750536E-16 GRAD(Rho)x -0.4523834E-16 GRAD(Rho)y -0.3908549E-16 GRAD(Rho)z 0.4932442E-16 Laplacian 0.6213841E+00 (-1/4)Del**2(Rho)) -0.1553460E+00 Diamond 0.1366071E+01 Metallicity 0.5209303E+01 Ellipticity 0.3497732E-01 Gb(Abramov) 0.2384381E+00 Vb(Abramov) -0.3215302E+00 Hb(Abramov) -0.8309207E-01 Ex_ueg -0.6395478E-01 Ec_ueg -0.9062829E-02 Delta_ex -0.6784726E-01 Delta_ec 0.1567117E-01 Delta_et -0.2107332E+00 Pxc 0.7056822E+01 Qxc -0.4329431E+01 3,-1 109 3 -1 -2.091960 -0.286269 1.486281 Rho 0.8063001E-02 |GRAD(Rho)| 0.1702975E-16 GRAD(Rho)x -0.1364634E-16 GRAD(Rho)y -0.9888301E-17 GRAD(Rho)z -0.2451738E-17 Laplacian 0.3058261E-01 (-1/4)Del**2(Rho)) -0.7645652E-02 Diamond 0.1547575E-02 Metallicity 0.7305218E+00 Ellipticity 0.1270273E+01 Gb(Abramov) 0.6027987E-02 Vb(Abramov) -0.4410322E-02 Hb(Abramov) 0.1617665E-02 Ex_ueg -0.1194118E-02 Ec_ueg -0.2810177E-03 Delta_ex -0.1766405E-02 Delta_ec 0.1129916E-02 Delta_et -0.7016525E-02 Pxc 0.4249263E+01 Qxc -0.1563307E+01 3,-1 110 3 -1 -2.276643 0.128943 -1.576257 Rho 0.1696172E+00 |GRAD(Rho)| 0.1268535E-11 GRAD(Rho)x -0.8610409E-13 GRAD(Rho)y -0.1049335E-11 GRAD(Rho)z 0.7075753E-12 Laplacian 0.7283812E+00 (-1/4)Del**2(Rho)) -0.1820953E+00 Diamond 0.1690785E+01 Metallicity 0.4917044E+01 Ellipticity 0.2847921E-01 Gb(Abramov) 0.2706253E+00 Vb(Abramov) -0.3591553E+00 Hb(Abramov) -0.8852999E-01 Ex_ueg -0.6934440E-01 Ec_ueg -0.9710904E-02 Delta_ex -0.8047069E-01 Delta_ec 0.1761171E-01 Delta_et -0.2373361E+00 Pxc 0.7140880E+01 Qxc -0.4569159E+01 3,-1 111 3 -1 -1.417223 3.686339 0.189863 Rho 0.1624804E+00 |GRAD(Rho)| 0.1656712E-15 GRAD(Rho)x 0.2022037E-16 GRAD(Rho)y 0.2097254E-17 GRAD(Rho)z -0.1644193E-15 Laplacian 0.6421594E+00 (-1/4)Del**2(Rho)) -0.1605399E+00 Diamond 0.1461591E+01 Metallicity 0.5191648E+01 Ellipticity 0.1327159E+00 Gb(Abramov) 0.2459376E+00 Vb(Abramov) -0.3313354E+00 Hb(Abramov) -0.8539777E-01 Ex_ueg -0.6548165E-01 Ec_ueg -0.9247167E-02 Delta_ex -0.7059844E-01 Delta_ec 0.1643502E-01 Delta_et -0.2223100E+00 Pxc 0.7081267E+01 Qxc -0.4295609E+01 3,-1 112 3 -1 -0.879861 4.538872 -0.893212 Rho 0.2633771E+00 |GRAD(Rho)| 0.1006628E-14 GRAD(Rho)x -0.2743709E-15 GRAD(Rho)y 0.5898060E-15 GRAD(Rho)z -0.7682114E-15 Laplacian 0.9752032E+00 (-1/4)Del**2(Rho)) -0.2438008E+00 Diamond 0.3844912E+01 Metallicity 0.7646830E+01 Ellipticity 0.1672473E-02 Gb(Abramov) 0.4732511E+00 Vb(Abramov) -0.7027014E+00 Hb(Abramov) -0.2294503E+00 Ex_ueg -0.1246874E+00 Ec_ueg -0.1607006E-01 Delta_ex -0.1206761E+00 Delta_ec 0.2083841E-01 Delta_et -0.2886908E+00 Pxc 0.7758985E+01 Qxc -0.5791041E+01 3,-1 113 3 +1 2.398286 1.741836 1.109903 Rho 0.2091049E-01 |GRAD(Rho)| 0.1169238E-16 GRAD(Rho)x -0.9567678E-17 GRAD(Rho)y 0.6455898E-17 GRAD(Rho)z 0.1868884E-17 Laplacian 0.7332159E-01 (-1/4)Del**2(Rho)) -0.1833040E-01 Diamond 0.6412821E-02 Metallicity 0.1491609E+01 Ellipticity -0.2393895E+01 Gb(Abramov) 0.1677723E-01 Vb(Abramov) -0.1522406E-01 Hb(Abramov) 0.1553168E-02 Ex_ueg -0.4254717E-02 Ec_ueg -0.8851042E-03 Delta_ex -0.4199084E-02 Delta_ec 0.9765685E-03 Delta_et -0.8339771E-02 Pxc 0.4807024E+01 Qxc -0.4299836E+01 3,+1 114 3 -1 -2.707332 -1.679436 0.849768 Rho 0.2478261E+00 |GRAD(Rho)| 0.2944266E-13 GRAD(Rho)x 0.2419397E-13 GRAD(Rho)y -0.1187776E-13 GRAD(Rho)z -0.1185076E-13 Laplacian 0.9358375E+00 (-1/4)Del**2(Rho)) -0.2339594E+00 Diamond 0.3403999E+01 Metallicity 0.7199866E+01 Ellipticity 0.2240115E-01 Gb(Abramov) 0.4367189E+00 Vb(Abramov) -0.6394785E+00 Hb(Abramov) -0.2027596E+00 Ex_ueg -0.1149691E+00 Ec_ueg -0.1498178E-01 Delta_ex -0.1138372E+00 Delta_ec 0.2014706E-01 Delta_et -0.2778239E+00 Pxc 0.7673925E+01 Qxc -0.5650314E+01 3,-1 115 3 -1 -2.919046 0.891194 -2.733755 Rho 0.2566150E+00 |GRAD(Rho)| 0.2101948E-12 GRAD(Rho)x -0.1532214E-12 GRAD(Rho)y -0.6616418E-14 GRAD(Rho)z -0.1437403E-12 Laplacian 0.9293749E+00 (-1/4)Del**2(Rho)) -0.2323437E+00 Diamond 0.3542974E+01 Metallicity 0.7683498E+01 Ellipticity 0.7727643E-02 Gb(Abramov) 0.4524312E+00 Vb(Abramov) -0.6725187E+00 Hb(Abramov) -0.2200875E+00 Ex_ueg -0.1204373E+00 Ec_ueg -0.1559521E-01 Delta_ex -0.1141788E+00 Delta_ec 0.1994817E-01 Delta_et -0.2759474E+00 Pxc 0.7722710E+01 Qxc -0.5723773E+01 3,-1 116 3 -1 -2.210111 1.909124 -1.845665 Rho 0.1703552E+00 |GRAD(Rho)| 0.9737099E-16 GRAD(Rho)x -0.3526938E-16 GRAD(Rho)y 0.8299568E-16 GRAD(Rho)z 0.3672735E-16 Laplacian 0.6666964E+00 (-1/4)Del**2(Rho)) -0.1666741E+00 Diamond 0.1583147E+01 Metallicity 0.5410996E+01 Ellipticity 0.4692764E-01 Gb(Abramov) 0.2614282E+00 Vb(Abramov) -0.3561824E+00 Hb(Abramov) -0.9475413E-01 Ex_ueg -0.6974699E-01 Ec_ueg -0.9759030E-02 Delta_ex -0.7396688E-01 Delta_ec 0.1651416E-01 Delta_et -0.2238125E+00 Pxc 0.7146918E+01 Qxc -0.4478997E+01 3,-1 117 3 -1 -1.540182 3.158735 -1.132441 Rho 0.1253353E+00 |GRAD(Rho)| 0.3119705E-15 GRAD(Rho)x 0.2507624E-15 GRAD(Rho)y 0.9603998E-16 GRAD(Rho)z 0.1588085E-15 Laplacian 0.4849084E+00 (-1/4)Del**2(Rho)) -0.1212271E+00 Diamond 0.8046356E+00 Metallicity 0.4460766E+01 Ellipticity 0.1358736E-01 Gb(Abramov) 0.1709457E+00 Vb(Abramov) -0.2206643E+00 Hb(Abramov) -0.4971858E-01 Ex_ueg -0.4632511E-01 Ec_ueg -0.6883863E-02 Delta_ex -0.5001264E-01 Delta_ec 0.1313818E-01 Delta_et -0.1706349E+00 Pxc 0.6729522E+01 Qxc -0.3806664E+01 3,-1 118 3 -1 2.492052 4.241625 2.016174 Rho 0.2578963E+00 |GRAD(Rho)| 0.5399987E-10 GRAD(Rho)x 0.1896806E-10 GRAD(Rho)y 0.4879704E-10 GRAD(Rho)z 0.1323056E-10 Laplacian 0.9313705E+00 (-1/4)Del**2(Rho)) -0.2328426E+00 Diamond 0.3575380E+01 Metallicity 0.7730941E+01 Ellipticity 0.5822054E-02 Gb(Abramov) 0.4552439E+00 Vb(Abramov) -0.6776451E+00 Hb(Abramov) -0.2224013E+00 Ex_ueg -0.1212398E+00 Ec_ueg -0.1568499E-01 Delta_ex -0.1145909E+00 Delta_ec 0.1998998E-01 Delta_et -0.2766847E+00 Pxc 0.7729666E+01 Qxc -0.5732418E+01 3,-1 119 3 -1 -2.227379 -1.272350 -0.477797 Rho 0.1226418E+00 |GRAD(Rho)| 0.9099968E-14 GRAD(Rho)x -0.4053532E-14 GRAD(Rho)y -0.8064811E-14 GRAD(Rho)z -0.1156342E-14 Laplacian 0.5265563E+00 (-1/4)Del**2(Rho)) -0.1316391E+00 Diamond 0.8585446E+00 Metallicity 0.3961860E+01 Ellipticity 0.2615938E-01 Gb(Abramov) 0.1746820E+00 Vb(Abramov) -0.2177249E+00 Hb(Abramov) -0.4304290E-01 Ex_ueg -0.4500247E-01 Ec_ueg -0.6715956E-02 Delta_ex -0.5412306E-01 Delta_ec 0.1450946E-01 Delta_et -0.1880183E+00 Pxc 0.6700828E+01 Qxc -0.3730190E+01 3,-1 120 3 -1 -1.409109 0.939449 -2.688003 Rho 0.1969147E+00 |GRAD(Rho)| 0.3013057E-12 GRAD(Rho)x -0.2511073E-12 GRAD(Rho)y 0.2133658E-13 GRAD(Rho)z 0.1651514E-12 Laplacian 0.7422327E+00 (-1/4)Del**2(Rho)) -0.1855582E+00 Diamond 0.2105863E+01 Metallicity 0.6187804E+01 Ellipticity 0.5162202E-01 Gb(Abramov) 0.3150717E+00 Vb(Abramov) -0.4445853E+00 Hb(Abramov) -0.1295135E+00 Ex_ueg -0.8461016E-01 Ec_ueg -0.1151181E-01 Delta_ex -0.8546522E-01 Delta_ec 0.1779864E-01 Delta_et -0.2452291E+00 Pxc 0.7349856E+01 Qxc -0.4801783E+01 3,-1 121 3 -1 -1.284130 1.136301 -1.254053 Rho 0.3871174E-01 |GRAD(Rho)| 0.1012352E-15 GRAD(Rho)x -0.8646322E-16 GRAD(Rho)y -0.1628686E-16 GRAD(Rho)z -0.5007405E-16 Laplacian 0.1473154E+00 (-1/4)Del**2(Rho)) -0.3682885E-01 Diamond 0.5051117E-01 Metallicity 0.2072221E+01 Ellipticity 0.5715035E-01 Gb(Abramov) 0.3727215E-01 Vb(Abramov) -0.3771546E-01 Hb(Abramov) -0.4433041E-03 Ex_ueg -0.9671829E-02 Ec_ueg -0.1801130E-02 Delta_ex -0.1124124E-01 Delta_ec 0.4156401E-02 Delta_et -0.4092130E-01 Pxc 0.5369868E+01 Qxc -0.2704560E+01 3,-1 122 3 -1 0.324515 0.812084 5.145766 Rho 0.3304814E+00 |GRAD(Rho)| 0.2374137E-15 GRAD(Rho)x 0.8437314E-16 GRAD(Rho)y 0.1539418E-15 GRAD(Rho)z -0.1598385E-15 Laplacian -0.1782618E+01 (-1/4)Del**2(Rho)) 0.4456545E+00 Diamond 0.6347522E+01 Metallicity -0.6106607E+01 Ellipticity 0.4392602E-02 Gb(Abramov) 0.1564698E+00 Vb(Abramov) -0.7585941E+00 Hb(Abramov) -0.6021243E+00 Ex_ueg -0.1687516E+00 Ec_ueg -0.2091887E-01 Delta_ex 0.1802217E+00 Delta_ec 0.6140131E-01 Delta_et -0.1479891E+01 Pxc 0.8066955E+01 Qxc 0.2935144E+01 3,-1 123 3 -1 1.679405 -0.462756 3.291262 Rho 0.1357804E+00 |GRAD(Rho)| 0.6329340E-15 GRAD(Rho)x 0.1463266E-15 GRAD(Rho)y 0.6054727E-15 GRAD(Rho)z 0.1122353E-15 Laplacian 0.5766439E+00 (-1/4)Del**2(Rho)) -0.1441610E+00 Diamond 0.1054393E+01 Metallicity 0.4286479E+01 Ellipticity 0.3164827E-01 Gb(Abramov) 0.1990978E+00 Vb(Abramov) -0.2540347E+00 Hb(Abramov) -0.5493685E-01 Ex_ueg -0.5154279E-01 Ec_ueg -0.7539567E-02 Delta_ex -0.6063837E-01 Delta_ec 0.1534934E-01 Delta_et -0.2020625E+00 Pxc 0.6836306E+01 Qxc -0.3950551E+01 3,-1 124 3 -1 2.208555 2.878749 2.636702 Rho 0.1731312E+00 |GRAD(Rho)| 0.8386490E-15 GRAD(Rho)x 0.3721863E-17 GRAD(Rho)y 0.5301478E-15 GRAD(Rho)z -0.6498166E-15 Laplacian 0.6756741E+00 (-1/4)Del**2(Rho)) -0.1689185E+00 Diamond 0.1635174E+01 Metallicity 0.5484891E+01 Ellipticity 0.4870455E-01 Gb(Abramov) 0.2670290E+00 Vb(Abramov) -0.3651394E+00 Hb(Abramov) -0.9811043E-01 Ex_ueg -0.7126649E-01 Ec_ueg -0.9940336E-02 Delta_ex -0.7526011E-01 Delta_ec 0.1665598E-01 Delta_et -0.2261305E+00 Pxc 0.7169425E+01 Qxc -0.4518504E+01 3,-1 125 3 -1 2.884666 2.981173 1.292146 Rho 0.2029780E+00 |GRAD(Rho)| 0.1792298E-15 GRAD(Rho)x -0.1059808E-15 GRAD(Rho)y -0.1226233E-15 GRAD(Rho)z 0.7651757E-16 Laplacian 0.7590191E+00 (-1/4)Del**2(Rho)) -0.1897548E+00 Diamond 0.2235170E+01 Metallicity 0.6364662E+01 Ellipticity 0.5189816E-01 Gb(Abramov) 0.3277907E+00 Vb(Abramov) -0.4658266E+00 Hb(Abramov) -0.1380359E+00 Ex_ueg -0.8810157E-01 Ec_ueg -0.1191755E-01 Delta_ex -0.8808666E-01 Delta_ec 0.1807295E-01 Delta_et -0.2497458E+00 Pxc 0.7392590E+01 Qxc -0.4873949E+01 3,-1 126 3 -1 1.395888 3.588528 1.167895 Rho 0.1598888E+00 |GRAD(Rho)| 0.8588301E-12 GRAD(Rho)x -0.6566144E-12 GRAD(Rho)y 0.1639133E-12 GRAD(Rho)z -0.5287525E-12 Laplacian 0.6885313E+00 (-1/4)Del**2(Rho)) -0.1721328E+00 Diamond 0.1499219E+01 Metallicity 0.4713961E+01 Ellipticity 0.2033777E-01 Gb(Abramov) 0.2499931E+00 Vb(Abramov) -0.3278534E+00 Hb(Abramov) -0.7786031E-01 Ex_ueg -0.6409276E-01 Ec_ueg -0.9079513E-02 Delta_ex -0.7504966E-01 Delta_ec 0.1707313E-01 Delta_et -0.2289218E+00 Pxc 0.7059053E+01 Qxc -0.4395776E+01 3,-1 127 3 -1 -2.324713 4.309142 1.054295 Rho 0.3305331E+00 |GRAD(Rho)| 0.6949450E-13 GRAD(Rho)x 0.6745423E-13 GRAD(Rho)y -0.1665516E-13 GRAD(Rho)z -0.1420655E-14 Laplacian -0.1781057E+01 (-1/4)Del**2(Rho)) 0.4452642E+00 Diamond 0.6345265E+01 Metallicity -0.6113553E+01 Ellipticity 0.4352848E-02 Gb(Abramov) 0.1568482E+00 Vb(Abramov) -0.7589607E+00 Hb(Abramov) -0.6021125E+00 Ex_ueg -0.1687868E+00 Ec_ueg -0.2092270E-01 Delta_ex 0.1800675E+00 Delta_ec 0.6136068E-01 Delta_et -0.1478957E+01 Pxc 0.8067160E+01 Qxc 0.2934575E+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 87 67 65 85 88 101 62 111 63 112 117 60 93 100 81 79 99 80 46 119 114 47 45 96 107 105 91 57 108 118 98 126 124 125 94 106 123 90 76 78 69 70 68 73 86 64 121 110 115 120 116 50 52 83 109 56 55 104 122 127 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 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 2.499791 1.883810 1.815865 1.845998 1.717394 1.731368 2.371055 1.894832 1.952357 1.708209 1.993856 1.998380 2.494383 1.717726 1.827939 1.978944 1.895013 2.099317 2.354102 1.982623 1.731134 2.299188 2.027989 1.716819 2.472396 1.944363 1.862609 2.073332 1.899997 1.716509 2.512707 1.880663 1.864969 1.804786 2.355704 1.893670 1.945995 2.003664 1.999929 1.708585 2.515052 1.721942 1.886517 2.059763 1.798761 2.064738 2.491721 1.857813 1.718362 1.816014 1.871002 1.605881 2.964381 2.960019 3.062684 1.482466 1.603070 1.604953 0.980762 0.980684 2.500994 1.883962 1.816267 1.846500 1.717404 1.731379 2.372450 1.895912 1.952596 1.708222 1.994792 1.999222 2.495263 1.717730 1.828346 1.979242 1.895601 2.100372 2.355114 1.982859 1.731139 2.299832 2.028903 1.716828 2.473378 1.944670 1.863085 2.074338 1.900635 1.716523 2.513842 1.880826 1.865458 1.805110 2.357090 1.894734 1.946201 2.004093 2.000784 1.708606 2.515937 1.721955 1.886927 2.060026 1.799175 2.065630 2.492760 1.857960 1.718374 1.816405 1.871479 1.605934 2.970922 2.966262 3.117034 1.482466 1.603127 1.605006 0.981021 0.980940 29 23 22 25 23 20 27 27 25 20 23 24 29 20 26 24 25 25 27 23 20 28 25 24 29 23 22 25 25 21 29 23 23 22 29 23 23 23 24 22 29 23 23 24 26 25 29 23 21 24 23 24 33 33 33 22 21 21 21 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 W O W W W W W O O W 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 H H 2.5750 -0.7359 2.5637 2.5294 2.3926 2.5389 2.5812 -0.7008 -0.7059 2.5652 2.4928 2.5809 -1.0739 -0.8137 -1.0827 -1.0796 -0.6739 -0.9936 -0.7197 -0.9560 -0.7048 -0.9293 -0.6760 -0.9860 -0.9848 -0.6719 -0.9413 -0.7035 -0.8877 -0.7129 -0.9108 -0.9445 -0.9139 -0.9478 -0.9517 2.1394 -0.6718 -0.8986 -0.9547 -0.9504 -0.7088 0.3138 0.3139 2.0642 1.9732 2.1007 2.0838 2.1305 2.0836 2.0623 1.9805 1.9817 2.1002 2.0953 2.0602 1.8963 1.9216 1.8937 1.8941 1.8872 1.9296 1.9768 1.9353 1.9799 1.9418 1.8869 1.9299 1.9302 1.9844 1.9383 1.9723 1.9586 1.9805 1.9570 1.9499 1.9561 1.9498 1.9490 2.5583 1.9843 1.9592 1.9495 1.9487 1.9814 0.5878 0.5878 6.0751 4.7253 6.0948 6.0800 6.0998 6.0791 6.0705 4.6802 4.6838 6.0941 6.0812 6.0716 5.1393 4.8475 5.1510 5.1479 4.7532 5.0343 4.7037 4.9886 4.6850 4.9549 4.7557 5.0271 5.0257 4.6453 4.9700 4.6932 4.8957 4.6923 4.9149 4.9586 4.9183 4.9622 4.9696 7.4792 4.6453 4.8999 4.9688 4.9690 4.6872 0.0984 0.0983 3.2585 0.0374 3.2122 3.2784 3.3501 3.2697 3.2589 0.0401 0.0404 3.2116 3.3026 3.2599 0.0383 0.0446 0.0381 0.0376 0.0335 0.0297 0.0391 0.0322 0.0399 0.0327 0.0334 0.0289 0.0289 0.0422 0.0330 0.0381 0.0335 0.0401 0.0389 0.0359 0.0395 0.0358 0.0331 0.8232 0.0422 0.0395 0.0364 0.0327 0.0403 0.0000 0.0000 14.0272 0.0000 14.0287 14.0284 14.0270 14.0288 14.0271 0.0000 0.0000 14.0288 14.0282 14.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W W W W O O W 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 H H 2.491016 -0.767889 2.556303 2.515956 2.479087 2.527049 2.492853 -0.718477 -0.721984 2.556986 2.503145 2.491339 -1.045989 -0.891235 -1.051655 -1.050564 -0.510371 -0.945574 -0.742190 -0.928744 -0.723552 -0.909587 -0.512022 -0.939153 -0.938244 -0.681647 -0.916015 -0.754819 -0.888212 -0.730734 -0.868360 -0.892911 -0.868325 -0.894506 -0.909952 1.972527 -0.681553 -0.858672 -0.898501 -0.909329 -0.725303 0.144577 0.145232 1.966258 -0.646096 1.973034 1.955417 1.948786 1.959961 1.969550 -0.587779 -0.583586 1.972676 1.948760 1.967118 -0.803199 -0.788906 -0.802926 -0.802722 -0.679073 -0.699464 -0.612297 -0.692719 -0.590936 -0.693088 -0.681007 -0.684647 -0.684740 -0.547243 -0.690605 -0.641682 -0.735646 -0.593242 -0.710270 -0.703757 -0.705163 -0.705109 -0.724725 1.568652 -0.546985 -0.704077 -0.714272 -0.724874 -0.587641 0.418892 0.419373 2.071497 -0.629473 2.093458 2.038095 2.020740 2.046978 2.078125 -0.554695 -0.572392 2.124986 2.033977 2.086392 -0.855815 -0.776365 -0.843912 -0.841419 -0.698533 -0.792740 -0.584203 -0.775474 -0.560680 -0.763408 -0.627731 -0.812699 -0.798652 -0.530771 -0.760540 -0.642185 -0.775461 -0.586868 -0.737044 -0.780335 -0.726467 -0.781424 -0.786486 1.576604 -0.541183 -0.727874 -0.763320 -0.788436 -0.574224 0.383731 0.436226 -2.67782798 7.83992022 7.18542167 10.96655808 -24.45190987 -27.51591099 -3.53749836 -0.54536439 11.93044029 24.99727426 -324.3525 310.6263 -40.2343 -298.6124 -2.7715 -355.3444 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 Mar11-2024 11:12:39 Nodes: 1 Procs: 1 0 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Mar11-2024 11:12:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 11:12:41 Nodes: 1 Procs: 1 Mar11-2024 11:12:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar11-2024 11:12:44 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.70404109 -12.87508365 -12.95641347 -12.99174457 -13.02195126 -13.02981707 -13.03647500 -13.04851552 -13.05105329 -12.95259047 -12.96448196 -12.91693018 -12.96143989 -13.01858128 -13.02494737 -13.03904448 -13.04729215 -13.02502599 -13.04512424 -13.02899375 -13.05009387 -13.03086732 -13.05001670 -13.03094320 -13.05230769 -13.05499868 -13.05616151 -13.05649944 -13.05699927 -13.05716550 -13.05754682 -13.05781244 -13.05802886 -13.05827705 -13.05836418 -13.05844270 -13.05847037 -13.05853782 -13.05857067 -13.05861091 -13.05862957 -13.05864244 -13.05865478 -13.05865956 -13.05865989 -13.05866714 GEOMETRY CONVERGED