ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 14:23:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.39 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 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 14:23:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.02 0.80 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 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 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 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 0 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 14:23:58 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.01 0.48 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 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 0 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb20-2021 14:23:58 Nodes: 1 Procs: 1 Feb20-2021 14:23:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 14:24:00 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1143.23604 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1.235598 Rho 0.3192021E+03 3,-3 23 3 -3 -5.583836 -4.947611 0.394430 Rho 0.3190411E+03 3,-3 24 3 -3 -6.701878 -2.500847 -0.330175 Rho 0.3188461E+03 3,-3 25 3 -3 -5.373538 -3.889376 -2.263583 Rho 0.3190206E+03 3,-3 26 3 -3 -0.911054 -3.724845 -0.396618 Rho 0.1107177E+06 3,-3 27 3 -3 -7.379398 -3.433687 -2.537299 Rho 0.1107180E+06 3,-3 28 3 -3 -3.426608 -0.564102 0.471472 Rho 0.1107179E+06 3,-3 29 3 -3 -6.407193 -1.809828 1.998500 Rho 0.1107180E+06 3,-3 30 3 -3 -6.198580 -0.446857 -1.541858 Rho 0.1107180E+06 3,-3 31 3 -3 -4.782239 -3.471766 -0.482078 Rho 0.1107182E+06 3,-3 32 3 -3 -7.660799 -4.653672 0.648019 Rho 0.1107180E+06 3,-3 33 3 -3 -9.056319 -1.627481 -0.150657 Rho 0.1107181E+06 3,-3 34 3 -3 -1.038834 -1.056892 -0.439636 Rho 0.4679200E+00 3,-3 35 3 -3 -2.736154 0.635641 2.569050 Rho 0.4747274E+00 3,-3 36 3 -3 -0.595515 -5.683964 -2.024250 Rho 0.4764568E+00 3,-3 37 3 -3 -5.851143 0.870770 0.981235 Rho 0.4743314E+00 3,-3 38 3 +1 -7.703955 -1.570248 -1.728813 Rho 0.1155973E-01 |GRAD(Rho)| 0.1456219E-16 GRAD(Rho)x 0.1010735E-16 GRAD(Rho)y 0.8408087E-17 GRAD(Rho)z -0.6261227E-17 Laplacian 0.4072582E-01 (-1/4)Del**2(Rho)) -0.1018145E-01 Diamond 0.8950473E-03 Metallicity 0.9999763E+00 Ellipticity -0.1058882E+01 Gb(Abramov) 0.8484505E-02 Vb(Abramov) -0.6787556E-02 Hb(Abramov) 0.1696949E-02 Ex_ueg -0.1930407E-02 Ec_ueg -0.4392831E-03 Delta_ex -0.1783192E-02 Delta_ec 0.1732352E-03 Delta_et -0.1565557E-02 Pxc 0.4394448E+01 Qxc -0.1029347E+02 3,+1 39 3 +1 -7.509819 -1.391792 -0.616183 Rho 0.2119097E-01 |GRAD(Rho)| 0.2995388E-16 GRAD(Rho)x -0.1206858E-16 GRAD(Rho)y 0.2730461E-16 GRAD(Rho)z -0.2458142E-17 Laplacian 0.6881296E-01 (-1/4)Del**2(Rho)) -0.1720324E-01 Diamond 0.5753242E-02 Metallicity 0.1625028E+01 Ellipticity -0.2537809E+01 Gb(Abramov) 0.1612812E-01 Vb(Abramov) -0.1505300E-01 Hb(Abramov) 0.1075122E-02 Ex_ueg -0.4330979E-02 Ec_ueg -0.8989168E-03 Delta_ex -0.3904212E-02 Delta_ec 0.8253785E-03 Delta_et -0.7109511E-02 Pxc 0.4817997E+01 Qxc -0.4730208E+01 3,+1 40 3 -1 -7.334235 -1.425662 1.770967 Rho 0.1307534E+00 |GRAD(Rho)| 0.2020015E-13 GRAD(Rho)x 0.1058450E-13 GRAD(Rho)y 0.2627361E-14 GRAD(Rho)z 0.1700328E-13 Laplacian 0.5117885E+00 (-1/4)Del**2(Rho)) -0.1279471E+00 Diamond 0.8804942E+00 Metallicity 0.4535351E+01 Ellipticity 0.2542165E-01 Gb(Abramov) 0.1820123E+00 Vb(Abramov) -0.2360774E+00 Hb(Abramov) -0.5406515E-01 Ex_ueg -0.4901425E-01 Ec_ueg -0.7223088E-02 Delta_ex -0.5316635E-01 Delta_ec 0.1345019E-01 Delta_et -0.1754298E+00 Pxc 0.6785775E+01 Qxc -0.3952833E+01 3,-1 41 3 +1 -7.574475 -1.828879 0.518650 Rho 0.2164776E-01 |GRAD(Rho)| 0.5431159E-15 GRAD(Rho)x -0.3150547E-15 GRAD(Rho)y 0.4350210E-15 GRAD(Rho)z -0.8044998E-16 Laplacian 0.7139247E-01 (-1/4)Del**2(Rho)) -0.1784812E-01 Diamond 0.6420886E-02 Metallicity 0.1622989E+01 Ellipticity -0.2849642E+01 Gb(Abramov) 0.1672663E-01 Vb(Abramov) -0.1560514E-01 Hb(Abramov) 0.1121489E-02 Ex_ueg -0.4455902E-02 Ec_ueg -0.9214620E-03 Delta_ex -0.4110517E-02 Delta_ec 0.9204713E-03 Delta_et -0.7935879E-02 Pxc 0.4835687E+01 Qxc -0.4465666E+01 3,+1 42 3 +3 -7.669798 -1.607535 -1.676543 Rho 0.1155634E-01 |GRAD(Rho)| 0.9597110E-17 GRAD(Rho)x 0.4151712E-17 GRAD(Rho)y -0.7945435E-17 GRAD(Rho)z -0.3426056E-17 Laplacian 0.3995567E-01 (-1/4)Del**2(Rho)) -0.9988917E-02 Diamond 0.7760786E-03 Metallicity 0.1018752E+01 Ellipticity -0.9305077E+00 Gb(Abramov) 0.8355316E-02 Vb(Abramov) -0.6721715E-02 Hb(Abramov) 0.1633601E-02 Ex_ueg -0.1929650E-02 Ec_ueg -0.4391269E-03 Delta_ex -0.1718423E-02 Delta_ec 0.1147946E-03 Delta_et -0.1169283E-02 Pxc 0.4394289E+01 Qxc -0.1496955E+02 3,+3 43 3 -1 -7.155793 -0.263230 -1.241920 Rho 0.1371329E+00 |GRAD(Rho)| 0.4088422E-11 GRAD(Rho)x -0.3836873E-11 GRAD(Rho)y 0.7315255E-12 GRAD(Rho)z 0.1207669E-11 Laplacian 0.5349595E+00 (-1/4)Del**2(Rho)) -0.1337399E+00 Diamond 0.9745938E+00 Metallicity 0.4697447E+01 Ellipticity 0.3130363E-01 Gb(Abramov) 0.1938659E+00 Vb(Abramov) -0.2539920E+00 Hb(Abramov) -0.6012604E-01 Ex_ueg -0.5222849E-01 Ec_ueg -0.7624996E-02 Delta_ex -0.5621802E-01 Delta_ec 0.1389942E-01 Delta_et -0.1826605E+00 Pxc 0.6849641E+01 Qxc -0.4044631E+01 3,-1 44 3 -1 -8.482592 -4.030053 0.636112 Rho 0.1288160E+00 |GRAD(Rho)| 0.5096955E-12 GRAD(Rho)x 0.4417819E-12 GRAD(Rho)y -0.2481323E-12 GRAD(Rho)z -0.5521432E-13 Laplacian 0.5055613E+00 (-1/4)Del**2(Rho)) -0.1263903E+00 Diamond 0.8569819E+00 Metallicity 0.4478393E+01 Ellipticity 0.9456889E-02 Gb(Abramov) 0.1785978E+00 Vb(Abramov) -0.2308053E+00 Hb(Abramov) -0.5220749E-01 Ex_ueg -0.4804830E-01 Ec_ueg -0.7101561E-02 Delta_ex -0.5236340E-01 Delta_ec 0.1339198E-01 Delta_et -0.1743526E+00 Pxc 0.6765879E+01 Qxc -0.3910058E+01 3,-1 45 3 +1 -8.415644 -3.485497 -0.800304 Rho 0.1127417E-01 |GRAD(Rho)| 0.1423372E-13 GRAD(Rho)x 0.1180776E-13 GRAD(Rho)y 0.7279951E-14 GRAD(Rho)z 0.3190285E-14 Laplacian 0.4143745E-01 (-1/4)Del**2(Rho)) -0.1035936E-01 Diamond 0.9699820E-03 Metallicity 0.9426729E+00 Ellipticity -0.1115988E+01 Gb(Abramov) 0.8533823E-02 Vb(Abramov) -0.6708284E-02 Hb(Abramov) 0.1825539E-02 Ex_ueg -0.1867086E-02 Ec_ueg -0.4261666E-03 Delta_ex -0.1829585E-02 Delta_ec 0.2270500E-03 Delta_et -0.1923140E-02 Pxc 0.4381119E+01 Qxc -0.8058070E+01 3,+1 46 3 -1 -9.937166 -1.275648 -0.077530 Rho 0.1973626E+00 |GRAD(Rho)| 0.1523493E-12 GRAD(Rho)x -0.1478169E-12 GRAD(Rho)y 0.1875507E-14 GRAD(Rho)z 0.3683714E-13 Laplacian 0.7202557E+00 (-1/4)Del**2(Rho)) -0.1800639E+00 Diamond 0.2010701E+01 Metallicity 0.6400805E+01 Ellipticity 0.4261850E-03 Gb(Abramov) 0.3121350E+00 Vb(Abramov) -0.4442061E+00 Hb(Abramov) -0.1320711E+00 Ex_ueg -0.8486689E-01 Ec_ueg -0.1154172E-01 Delta_ex -0.8271725E-01 Delta_ec 0.1678742E-01 Delta_et -0.2297653E+00 Pxc 0.7353056E+01 Qxc -0.4927334E+01 3,-1 47 3 +1 -5.167565 -0.581733 -0.416917 Rho 0.2664005E-01 |GRAD(Rho)| 0.1606203E-15 GRAD(Rho)x 0.4959778E-16 GRAD(Rho)y -0.9467335E-16 GRAD(Rho)z 0.1198995E-15 Laplacian 0.9817424E-01 (-1/4)Del**2(Rho)) -0.2454356E-01 Diamond 0.1188934E-01 Metallicity 0.1667915E+01 Ellipticity -0.2522129E+01 Gb(Abramov) 0.2318513E-01 Vb(Abramov) -0.2182671E-01 Hb(Abramov) 0.1358425E-02 Ex_ueg -0.5876224E-02 Ec_ueg -0.1171637E-02 Delta_ex -0.5998611E-02 Delta_ec 0.1287401E-02 Delta_et -0.1161141E-01 Pxc 0.5015395E+01 Qxc -0.4659472E+01 3,+1 48 3 -1 -6.457164 -1.509256 -0.918472 Rho 0.4374238E-01 |GRAD(Rho)| 0.5869250E-16 GRAD(Rho)x 0.3023399E-16 GRAD(Rho)y -0.5017569E-16 GRAD(Rho)z 0.3621489E-17 Laplacian 0.1712466E+00 (-1/4)Del**2(Rho)) -0.4281164E-01 Diamond 0.7286641E-01 Metallicity 0.2185221E+01 Ellipticity 0.1272523E-01 Gb(Abramov) 0.4413324E-01 Vb(Abramov) -0.4545484E-01 Hb(Abramov) -0.1321602E-02 Ex_ueg -0.1138295E-01 Ec_ueg -0.2072013E-02 Delta_ex -0.1365632E-01 Delta_ec 0.5152061E-02 Delta_et -0.5245269E-01 Pxc 0.5493669E+01 Qxc -0.2650653E+01 3,-1 49 3 +1 -3.072144 -2.302668 -0.321592 Rho 0.8481398E-02 |GRAD(Rho)| 0.2076455E-16 GRAD(Rho)x -0.9436898E-17 GRAD(Rho)y -0.1755837E-16 GRAD(Rho)z -0.5815094E-17 Laplacian 0.3115740E-01 (-1/4)Del**2(Rho)) -0.7789350E-02 Diamond 0.6295459E-03 Metallicity 0.7801253E+00 Ellipticity -0.1234250E+01 Gb(Abramov) 0.6205678E-02 Vb(Abramov) -0.4622006E-02 Hb(Abramov) 0.1583672E-02 Ex_ueg -0.1277443E-02 Ec_ueg -0.2996767E-03 Delta_ex -0.1331816E-02 Delta_ec 0.2838472E-03 Delta_et -0.2059290E-02 Pxc 0.4262739E+01 Qxc -0.4692015E+01 3,+1 50 3 +1 -5.803331 -2.356990 0.690259 Rho 0.2557090E-01 |GRAD(Rho)| 0.3615250E-13 GRAD(Rho)x -0.1314206E-13 GRAD(Rho)y 0.1087953E-13 GRAD(Rho)z 0.3187359E-13 Laplacian 0.8706776E-01 (-1/4)Del**2(Rho)) -0.2176694E-01 Diamond 0.8497165E-02 Metallicity 0.1756571E+01 Ellipticity -0.2076631E+01 Gb(Abramov) 0.2088382E-01 Vb(Abramov) -0.2000071E-01 Hb(Abramov) 0.8831169E-03 Ex_ueg -0.5563905E-02 Ec_ueg -0.1117501E-02 Delta_ex -0.5105436E-02 Delta_ec 0.8659927E-03 Delta_et -0.7818489E-02 Pxc 0.4978882E+01 Qxc -0.5895472E+01 3,+1 51 3 -1 -7.164712 -3.550819 0.145353 Rho 0.3451383E-01 |GRAD(Rho)| 0.3841919E-16 GRAD(Rho)x -0.2679568E-16 GRAD(Rho)y -0.2733608E-16 GRAD(Rho)z 0.3280982E-17 Laplacian 0.1315174E+00 (-1/4)Del**2(Rho)) -0.3287935E-01 Diamond 0.3901757E-01 Metallicity 0.1916984E+01 Ellipticity 0.1835764E-01 Gb(Abramov) 0.3242443E-01 Vb(Abramov) -0.3196952E-01 Hb(Abramov) 0.4549182E-03 Ex_ueg -0.8299322E-02 Ec_ueg -0.1578701E-02 Delta_ex -0.9784415E-02 Delta_ec 0.3769440E-02 Delta_et -0.3598447E-01 Pxc 0.5257059E+01 Qxc -0.2595721E+01 3,-1 52 3 +1 -6.743211 -2.158294 -1.709475 Rho 0.2130507E-01 |GRAD(Rho)| 0.3728745E-15 GRAD(Rho)x -0.1256492E-15 GRAD(Rho)y -0.1572412E-15 GRAD(Rho)z -0.3138835E-15 Laplacian 0.6579247E-01 (-1/4)Del**2(Rho)) -0.1644812E-01 Diamond 0.5257941E-02 Metallicity 0.1714912E+01 Ellipticity -0.2479496E+01 Gb(Abramov) 0.1566659E-01 Vb(Abramov) -0.1488506E-01 Hb(Abramov) 0.7815278E-03 Ex_ueg -0.4362099E-02 Ec_ueg -0.9045425E-03 Delta_ex -0.3700248E-02 Delta_ec 0.7210337E-03 Delta_et -0.6250326E-02 Pxc 0.4822437E+01 Qxc -0.5131865E+01 3,+1 53 3 -1 -5.432905 -2.083443 1.620820 Rho 0.1002484E+00 |GRAD(Rho)| 0.1444806E-15 GRAD(Rho)x -0.4643096E-16 GRAD(Rho)y 0.1100702E-15 GRAD(Rho)z 0.8126095E-16 Laplacian 0.3914878E+00 (-1/4)Del**2(Rho)) -0.9787195E-01 Diamond 0.4865274E+00 Metallicity 0.3807942E+01 Ellipticity 0.1859621E-01 Gb(Abramov) 0.1273631E+00 Vb(Abramov) -0.1568542E+00 Hb(Abramov) -0.2949114E-01 Ex_ueg -0.3439443E-01 Ec_ueg -0.5340099E-02 Delta_ex -0.3814231E-01 Delta_ec 0.1085482E-01 Delta_et -0.1348368E+00 Pxc 0.6440784E+01 Qxc -0.3513860E+01 3,-1 54 3 +1 -6.208798 -1.243994 0.258196 Rho 0.1568813E-01 |GRAD(Rho)| 0.3366623E-16 GRAD(Rho)x -0.5762521E-17 GRAD(Rho)y -0.3055238E-16 GRAD(Rho)z 0.1291357E-16 Laplacian 0.5497605E-01 (-1/4)Del**2(Rho)) -0.1374401E-01 Diamond 0.4137108E-02 Metallicity 0.1232324E+01 Ellipticity -0.5854756E+01 Gb(Abramov) 0.1198552E-01 Vb(Abramov) -0.1022703E-01 Hb(Abramov) 0.1758491E-02 Ex_ueg -0.2900547E-02 Ec_ueg -0.6323950E-03 Delta_ex -0.3095080E-02 Delta_ec 0.1057688E-02 Delta_et -0.8240082E-02 Pxc 0.4586607E+01 Qxc -0.2926268E+01 3,+1 55 3 +3 -5.468365 -1.465833 0.132397 Rho 0.1091101E-01 |GRAD(Rho)| 0.9546545E-15 GRAD(Rho)x 0.8594204E-15 GRAD(Rho)y 0.3921242E-15 GRAD(Rho)z 0.1378415E-15 Laplacian 0.4574130E-01 (-1/4)Del**2(Rho)) -0.1143533E-01 Diamond 0.7480746E-03 Metallicity 0.8086238E+00 Ellipticity -0.2733414E-01 Gb(Abramov) 0.9164696E-02 Vb(Abramov) -0.6894067E-02 Hb(Abramov) 0.2270629E-02 Ex_ueg -0.1787332E-02 Ec_ueg -0.4095339E-03 Delta_ex -0.1910496E-02 Delta_ec 0.8956123E-04 Delta_et -0.1062055E-02 Pxc 0.4364308E+01 Qxc -0.2133173E+02 3,+3 56 3 -1 -6.239677 -1.459526 2.865702 Rho 0.1985650E+00 |GRAD(Rho)| 0.3169205E-15 GRAD(Rho)x 0.2243892E-15 GRAD(Rho)y 0.1431147E-16 GRAD(Rho)z 0.2233456E-15 Laplacian 0.7379742E+00 (-1/4)Del**2(Rho)) -0.1844936E+00 Diamond 0.2066623E+01 Metallicity 0.6310684E+01 Ellipticity 0.5198617E-02 Gb(Abramov) 0.3170424E+00 Vb(Abramov) -0.4495913E+00 Hb(Abramov) -0.1325489E+00 Ex_ueg -0.8555695E-01 Ec_ueg -0.1162204E-01 Delta_ex -0.8482448E-01 Delta_ec 0.1706617E-01 Delta_et -0.2333296E+00 Pxc 0.7361611E+01 Qxc -0.4970330E+01 3,-1 57 3 +1 -5.635243 -1.776032 -0.848243 Rho 0.2331195E-01 |GRAD(Rho)| 0.1678784E-13 GRAD(Rho)x -0.5323647E-14 GRAD(Rho)y 0.1357091E-13 GRAD(Rho)z -0.8325911E-14 Laplacian 0.7744471E-01 (-1/4)Del**2(Rho)) -0.1936118E-01 Diamond 0.7448606E-02 Metallicity 0.1692722E+01 Ellipticity -0.2574161E+01 Gb(Abramov) 0.1836963E-01 Vb(Abramov) -0.1737809E-01 Hb(Abramov) 0.9915428E-03 Ex_ueg -0.4918392E-02 Ec_ueg -0.1004105E-02 Delta_ex -0.4518970E-02 Delta_ec 0.9414370E-03 Delta_et -0.8272747E-02 Pxc 0.4898286E+01 Qxc -0.4800077E+01 3,+1 58 3 -1 -6.007232 -0.876370 1.340826 Rho 0.4915918E-01 |GRAD(Rho)| 0.5492698E-15 GRAD(Rho)x -0.1571233E-15 GRAD(Rho)y -0.4576494E-15 GRAD(Rho)z 0.2599358E-15 Laplacian 0.2028169E+00 (-1/4)Del**2(Rho)) -0.5070422E-01 Diamond 0.1087620E+00 Metallicity 0.2241387E+01 Ellipticity 0.4129609E-01 Gb(Abramov) 0.5274410E-01 Vb(Abramov) -0.5478399E-01 Hb(Abramov) -0.2039889E-02 Ex_ueg -0.1330019E-01 Ec_ueg -0.2368449E-02 Delta_ex -0.1698882E-01 Delta_ec 0.6696572E-02 Delta_et -0.7047792E-01 Pxc 0.5615569E+01 Qxc -0.2536943E+01 3,-1 59 3 -1 -5.226021 -0.926390 -1.331692 Rho 0.8774959E-01 |GRAD(Rho)| 0.5130965E-14 GRAD(Rho)x -0.3505775E-14 GRAD(Rho)y -0.8041223E-15 GRAD(Rho)z -0.3659199E-14 Laplacian 0.3492164E+00 (-1/4)Del**2(Rho)) -0.8730410E-01 Diamond 0.3707178E+00 Metallicity 0.3419220E+01 Ellipticity 0.2007220E-01 Gb(Abramov) 0.1079547E+00 Vb(Abramov) -0.1286053E+00 Hb(Abramov) -0.2065062E-01 Ex_ueg -0.2879907E-01 Ec_ueg -0.4589148E-02 Delta_ex -0.3301703E-01 Delta_ec 0.1001007E-01 Delta_et -0.1210308E+00 Pxc 0.6275473E+01 Qxc -0.3298380E+01 3,-1 60 3 +1 -6.348749 -3.215573 -1.462157 Rho 0.2544414E-01 |GRAD(Rho)| 0.2313834E-11 GRAD(Rho)x 0.1973881E-11 GRAD(Rho)y -0.3413888E-12 GRAD(Rho)z 0.1158049E-11 Laplacian 0.8577442E-01 (-1/4)Del**2(Rho)) -0.2144361E-01 Diamond 0.7205406E-02 Metallicity 0.1768350E+01 Ellipticity -0.1730393E+01 Gb(Abramov) 0.2061570E-01 Vb(Abramov) -0.1978780E-01 Hb(Abramov) 0.8279020E-03 Ex_ueg -0.5527160E-02 Ec_ueg -0.1111102E-02 Delta_ex -0.4904951E-02 Delta_ec 0.6433115E-03 Delta_et -0.5881289E-02 Pxc 0.4974486E+01 Qxc -0.7624536E+01 3,+1 61 3 -1 -5.902814 -0.205909 -0.401639 Rho 0.5175549E-01 |GRAD(Rho)| 0.1065008E-12 GRAD(Rho)x -0.2815920E-13 GRAD(Rho)y -0.2295911E-13 GRAD(Rho)z -0.1001117E-12 Laplacian 0.2109050E+00 (-1/4)Del**2(Rho)) -0.5272626E-01 Diamond 0.1200793E+00 Metallicity 0.2348480E+01 Ellipticity 0.5037373E-01 Gb(Abramov) 0.5578860E-01 Vb(Abramov) -0.5885095E-01 Hb(Abramov) -0.3062345E-02 Ex_ueg -0.1424493E-01 Ec_ueg -0.2512138E-02 Delta_ex -0.1784236E-01 Delta_ec 0.6872696E-02 Delta_et -0.7331102E-01 Pxc 0.5670440E+01 Qxc -0.2596123E+01 3,-1 62 3 +1 -7.968025 -2.954068 0.126821 Rho 0.1989851E-01 |GRAD(Rho)| 0.6667313E-13 GRAD(Rho)x -0.5115565E-13 GRAD(Rho)y -0.3575718E-13 GRAD(Rho)z 0.2344846E-13 Laplacian 0.6211504E-01 (-1/4)Del**2(Rho)) -0.1552876E-01 Diamond 0.5112282E-02 Metallicity 0.1621004E+01 Ellipticity -0.3590533E+01 Gb(Abramov) 0.1454787E-01 Vb(Abramov) -0.1356698E-01 Hb(Abramov) 0.9808906E-03 Ex_ueg -0.3982409E-02 Ec_ueg -0.8354620E-03 Delta_ex -0.3515252E-02 Delta_ec 0.8376371E-03 Delta_et -0.7067071E-02 Pxc 0.4766714E+01 Qxc -0.4196629E+01 3,+1 63 3 +3 -7.850850 -2.694921 1.115417 Rho 0.1133306E-01 |GRAD(Rho)| 0.1945465E-16 GRAD(Rho)x 0.1098527E-16 GRAD(Rho)y 0.1102397E-16 GRAD(Rho)z 0.1167388E-16 Laplacian 0.3890055E-01 (-1/4)Del**2(Rho)) -0.9725138E-02 Diamond 0.6865355E-03 Metallicity 0.1012907E+01 Ellipticity -0.8556801E+00 Gb(Abramov) 0.8125202E-02 Vb(Abramov) -0.6525266E-02 Hb(Abramov) 0.1599936E-02 Ex_ueg -0.1880102E-02 Ec_ueg -0.4288691E-03 Delta_ex -0.1648204E-02 Delta_ec 0.8469911E-04 Delta_et -0.9587068E-03 Pxc 0.4383861E+01 Qxc -0.1945952E+02 3,+3 64 3 -1 -6.418332 -1.039863 -2.323218 Rho 0.1476275E+00 |GRAD(Rho)| 0.2650753E-15 GRAD(Rho)x -0.4740674E-16 GRAD(Rho)y 0.7321075E-16 GRAD(Rho)z 0.2503152E-15 Laplacian 0.5714681E+00 (-1/4)Del**2(Rho)) -0.1428670E+00 Diamond 0.1136982E+01 Metallicity 0.4972405E+01 Ellipticity 0.3848238E-01 Gb(Abramov) 0.2136435E+00 Vb(Abramov) -0.2844199E+00 Hb(Abramov) -0.7077645E-01 Ex_ueg -0.5762461E-01 Ec_ueg -0.8291812E-02 Delta_ex -0.6113932E-01 Delta_ec 0.1457262E-01 Delta_et -0.1935919E+00 Pxc 0.6949580E+01 Qxc -0.4195493E+01 3,-1 65 3 +1 -6.944035 -3.192525 0.898713 Rho 0.2048838E-01 |GRAD(Rho)| 0.2070221E-16 GRAD(Rho)x -0.1754216E-17 GRAD(Rho)y -0.1959198E-16 GRAD(Rho)z 0.6454322E-17 Laplacian 0.6317808E-01 (-1/4)Del**2(Rho)) -0.1579452E-01 Diamond 0.4741653E-02 Metallicity 0.1673244E+01 Ellipticity -0.2391245E+01 Gb(Abramov) 0.1493436E-01 Vb(Abramov) -0.1407420E-01 Hb(Abramov) 0.8601580E-03 Ex_ueg -0.4140587E-02 Ec_ueg -0.8643603E-03 Delta_ex -0.3508786E-02 Delta_ec 0.6820472E-03 Delta_et -0.5870111E-02 Pxc 0.4790348E+01 Qxc -0.5144491E+01 3,+1 66 3 -1 -4.660757 -2.876213 0.440051 Rho 0.9070487E-01 |GRAD(Rho)| 0.4860802E-15 GRAD(Rho)x -0.2266321E-16 GRAD(Rho)y 0.1611158E-15 GRAD(Rho)z 0.4580415E-15 Laplacian 0.3492888E+00 (-1/4)Del**2(Rho)) -0.8732221E-01 Diamond 0.3844157E+00 Metallicity 0.3612541E+01 Ellipticity 0.1150230E-01 Gb(Abramov) 0.1107907E+00 Vb(Abramov) -0.1342591E+00 Hb(Abramov) -0.2346844E-01 Ex_ueg -0.3009949E-01 Ec_ueg -0.4765515E-02 Delta_ex -0.3324589E-01 Delta_ec 0.9888513E-02 Delta_et -0.1203482E+00 Pxc 0.6316106E+01 Qxc -0.3362071E+01 3,-1 67 3 -1 -4.547330 -2.382724 -0.826922 Rho 0.6537232E-01 |GRAD(Rho)| 0.1552320E-14 GRAD(Rho)x -0.2282669E-16 GRAD(Rho)y -0.1519296E-14 GRAD(Rho)z 0.3176721E-15 Laplacian 0.2566877E+00 (-1/4)Del**2(Rho)) -0.6417193E-01 Diamond 0.1884247E+00 Metallicity 0.2847943E+01 Ellipticity 0.1311502E-01 Gb(Abramov) 0.7324095E-01 Vb(Abramov) -0.8230997E-01 Hb(Abramov) -0.9069022E-02 Ex_ueg -0.1944958E-01 Ec_ueg -0.3280739E-02 Delta_ex -0.2265152E-01 Delta_ec 0.7690956E-02 Delta_et -0.8687450E-01 Pxc 0.5928414E+01 Qxc -0.2945216E+01 3,-1 68 3 +1 -4.421587 -1.980383 0.017298 Rho 0.2970124E-01 |GRAD(Rho)| 0.4697976E-15 GRAD(Rho)x 0.1752833E-16 GRAD(Rho)y -0.4462592E-15 GRAD(Rho)z -0.1457920E-15 Laplacian 0.9962735E-01 (-1/4)Del**2(Rho)) -0.2490684E-01 Diamond 0.1431301E-01 Metallicity 0.1970269E+01 Ellipticity -0.4921324E+01 Gb(Abramov) 0.2478342E-01 Vb(Abramov) -0.2466001E-01 Hb(Abramov) 0.1234156E-03 Ex_ueg -0.6793359E-02 Ec_ueg -0.1328207E-02 Delta_ex -0.6299180E-02 Delta_ec 0.1350337E-02 Delta_et -0.1245844E-01 Pxc 0.5114683E+01 Qxc -0.4664895E+01 3,+1 69 3 -1 -0.735113 -4.698434 -0.764922 Rho 0.1104761E+00 |GRAD(Rho)| 0.2910587E-15 GRAD(Rho)x -0.1081593E-15 GRAD(Rho)y 0.2420346E-15 GRAD(Rho)z 0.1201499E-15 Laplacian 0.4367408E+00 (-1/4)Del**2(Rho)) -0.1091852E+00 Diamond 0.6271300E+00 Metallicity 0.4013313E+01 Ellipticity 0.9106929E-01 Gb(Abramov) 0.1458225E+00 Vb(Abramov) -0.1824599E+00 Hb(Abramov) -0.3663733E-01 Ex_ueg -0.3915098E-01 Ec_ueg -0.5963911E-02 Delta_ex -0.4378653E-01 Delta_ec 0.1230133E-01 Delta_et -0.1563267E+00 Pxc 0.6564649E+01 Qxc -0.3559496E+01 3,-1 70 3 -1 -6.331022 -3.669088 -2.386446 Rho 0.9733155E-01 |GRAD(Rho)| 0.3725356E-16 GRAD(Rho)x -0.2733545E-16 GRAD(Rho)y 0.2375080E-16 GRAD(Rho)z 0.8746462E-17 Laplacian 0.3876657E+00 (-1/4)Del**2(Rho)) -0.9691642E-01 Diamond 0.4682758E+00 Metallicity 0.3660822E+01 Ellipticity 0.2646011E-01 Gb(Abramov) 0.1237432E+00 Vb(Abramov) -0.1505700E+00 Hb(Abramov) -0.2682681E-01 Ex_ueg -0.3306663E-01 Ec_ueg -0.5163692E-02 Delta_ex -0.3757083E-01 Delta_ec 0.1092538E-01 Delta_et -0.1350419E+00 Pxc 0.6403679E+01 Qxc -0.3438859E+01 3,-1 71 3 -1 -6.558937 -2.170502 0.797823 Rho 0.4275632E-01 |GRAD(Rho)| 0.4783737E-16 GRAD(Rho)x -0.4086098E-16 GRAD(Rho)y -0.1122319E-17 GRAD(Rho)z 0.2485025E-16 Laplacian 0.1684609E+00 (-1/4)Del**2(Rho)) -0.4211522E-01 Diamond 0.6938874E-01 Metallicity 0.2138527E+01 Ellipticity 0.3289685E-01 Gb(Abramov) 0.4308757E-01 Vb(Abramov) -0.4405992E-01 Hb(Abramov) -0.9723468E-03 Ex_ueg -0.1104211E-01 Ec_ueg -0.2018567E-02 Delta_ex -0.1335266E-01 Delta_ec 0.5059119E-02 Delta_et -0.5119181E-01 Pxc 0.5470274E+01 Qxc -0.2639326E+01 3,-1 72 3 +1 -6.503575 -3.830909 0.119216 Rho 0.2334270E-01 |GRAD(Rho)| 0.2884835E-16 GRAD(Rho)x -0.1643076E-16 GRAD(Rho)y -0.1449942E-16 GRAD(Rho)z 0.1876231E-16 Laplacian 0.7558543E-01 (-1/4)Del**2(Rho)) -0.1889636E-01 Diamond 0.5330314E-02 Metallicity 0.1738175E+01 Ellipticity -0.1645688E+01 Gb(Abramov) 0.1807177E-01 Vb(Abramov) -0.1724718E-01 Hb(Abramov) 0.8245892E-03 Ex_ueg -0.4927045E-02 Ec_ueg -0.1005639E-02 Delta_ex -0.4179707E-02 Delta_ec 0.5039218E-03 Delta_et -0.4590747E-02 Pxc 0.4899417E+01 Qxc -0.8294355E+01 3,+1 73 3 +1 -7.935299 -2.702212 1.234966 Rho 0.1136014E-01 |GRAD(Rho)| 0.2292886E-16 GRAD(Rho)x 0.1946395E-16 GRAD(Rho)y 0.6200551E-17 GRAD(Rho)z 0.1041349E-16 Laplacian 0.4059205E-01 (-1/4)Del**2(Rho)) -0.1014801E-01 Diamond 0.9212890E-03 Metallicity 0.9745663E+00 Ellipticity -0.1103795E+01 Gb(Abramov) 0.8413660E-02 Vb(Abramov) -0.6679307E-02 Hb(Abramov) 0.1734352E-02 Ex_ueg -0.1886093E-02 Ec_ueg -0.4301118E-03 Delta_ex -0.1784053E-02 Delta_ec 0.2007716E-03 Delta_et -0.1743053E-02 Pxc 0.4385123E+01 Qxc -0.8885980E+01 3,+1 74 3 -1 -6.719654 -2.757024 2.154437 Rho 0.1440084E+00 |GRAD(Rho)| 0.3915744E-13 GRAD(Rho)x 0.1883082E-13 GRAD(Rho)y 0.3406989E-13 GRAD(Rho)z -0.4236561E-14 Laplacian 0.5584597E+00 (-1/4)Del**2(Rho)) -0.1396149E+00 Diamond 0.1080410E+01 Metallicity 0.4882039E+01 Ellipticity 0.3510388E-01 Gb(Abramov) 0.2066775E+00 Vb(Abramov) -0.2737401E+00 Hb(Abramov) -0.6706260E-01 Ex_ueg -0.5574881E-01 Ec_ueg -0.8061077E-02 Delta_ex -0.5940609E-01 Delta_ec 0.1436476E-01 Delta_et -0.1902281E+00 Pxc 0.6915802E+01 Qxc -0.4135544E+01 3,-1 75 3 -1 -6.977679 -2.449369 -2.784821 Rho 0.9404284E-01 |GRAD(Rho)| 0.4498172E-14 GRAD(Rho)x -0.1664996E-14 GRAD(Rho)y -0.3201364E-14 GRAD(Rho)z -0.2685630E-14 Laplacian 0.3759622E+00 (-1/4)Del**2(Rho)) -0.9399056E-01 Diamond 0.4370425E+00 Metallicity 0.3564609E+01 Ellipticity 0.3421483E-01 Gb(Abramov) 0.1185003E+00 Vb(Abramov) -0.1430100E+00 Hb(Abramov) -0.2450974E-01 Ex_ueg -0.3158538E-01 Ec_ueg -0.4965624E-02 Delta_ex -0.3617352E-01 Delta_ec 0.1072017E-01 Delta_et -0.1316264E+00 Pxc 0.6360807E+01 Qxc -0.3374340E+01 3,-1 76 3 -1 -2.509074 -1.068641 0.273050 Rho 0.1050480E+00 |GRAD(Rho)| 0.7181741E-16 GRAD(Rho)x 0.1362029E-16 GRAD(Rho)y 0.6734928E-16 GRAD(Rho)z 0.2088783E-16 Laplacian 0.4196073E+00 (-1/4)Del**2(Rho)) -0.1049018E+00 Diamond 0.5761829E+00 Metallicity 0.3840756E+01 Ellipticity 0.8418981E-01 Gb(Abramov) 0.1370849E+00 Vb(Abramov) -0.1692680E+00 Hb(Abramov) -0.3218310E-01 Ex_ueg -0.3660740E-01 Ec_ueg -0.5631845E-02 Delta_ex -0.4172348E-01 Delta_ec 0.1221335E-01 Delta_et -0.1540318E+00 Pxc 0.6500073E+01 Qxc -0.3416219E+01 3,-1 77 3 -1 -3.266860 -0.379593 1.497607 Rho 0.1151023E+00 |GRAD(Rho)| 0.8028756E-14 GRAD(Rho)x -0.4620680E-14 GRAD(Rho)y 0.1362463E-14 GRAD(Rho)z -0.6422922E-14 Laplacian 0.4464957E+00 (-1/4)Del**2(Rho)) -0.1116239E+00 Diamond 0.6787440E+00 Metallicity 0.4203418E+01 Ellipticity 0.1300781E+00 Gb(Abramov) 0.1526163E+00 Vb(Abramov) -0.1936086E+00 Hb(Abramov) -0.4099236E-01 Ex_ueg -0.4135205E-01 Ec_ueg -0.6248646E-02 Delta_ex -0.4527079E-01 Delta_ec 0.1259059E-01 Delta_et -0.1614397E+00 Pxc 0.6617762E+01 Qxc -0.3595606E+01 3,-1 78 3 -1 -7.844023 -2.081341 -0.244422 Rho 0.3553107E-01 |GRAD(Rho)| 0.1932729E-13 GRAD(Rho)x -0.8455144E-14 GRAD(Rho)y 0.6646859E-14 GRAD(Rho)z 0.1605845E-13 Laplacian 0.1425336E+00 (-1/4)Del**2(Rho)) -0.3563341E-01 Diamond 0.4553409E-01 Metallicity 0.1856563E+01 Ellipticity 0.1253093E-01 Gb(Abramov) 0.3478155E-01 Vb(Abramov) -0.3392969E-01 Hb(Abramov) 0.8518583E-03 Ex_ueg -0.8627060E-02 Ec_ueg -0.1632279E-02 Delta_ex -0.1078537E-01 Delta_ec 0.4271791E-02 Delta_et -0.4111070E-01 Pxc 0.5285284E+01 Qxc -0.2524788E+01 3,-1 79 3 -1 -8.237602 -2.936765 -2.228641 Rho 0.1244382E+00 |GRAD(Rho)| 0.3122776E-13 GRAD(Rho)x 0.1195525E-13 GRAD(Rho)y -0.2805918E-13 GRAD(Rho)z -0.6702789E-14 Laplacian 0.4888548E+00 (-1/4)Del**2(Rho)) -0.1222137E+00 Diamond 0.7946625E+00 Metallicity 0.4372096E+01 Ellipticity 0.5326294E-02 Gb(Abramov) 0.1705308E+00 Vb(Abramov) -0.2188479E+00 Hb(Abramov) -0.4831710E-01 Ex_ueg -0.4588353E-01 Ec_ueg -0.6827885E-02 Delta_ex -0.5021132E-01 Delta_ec 0.1304954E-01 Delta_et -0.1689022E+00 Pxc 0.6720021E+01 Qxc -0.3847748E+01 3,-1 80 3 -1 -9.138257 -2.603314 0.258356 Rho 0.1100289E+00 |GRAD(Rho)| 0.1242874E-12 GRAD(Rho)x -0.1520749E-13 GRAD(Rho)y 0.1099222E-12 GRAD(Rho)z -0.5597493E-13 Laplacian 0.4395895E+00 (-1/4)Del**2(Rho)) -0.1098974E+00 Diamond 0.6176291E+00 Metallicity 0.3960442E+01 Ellipticity 0.1185856E-01 Gb(Abramov) 0.1458053E+00 Vb(Abramov) -0.1817132E+00 Hb(Abramov) -0.3590791E-01 Ex_ueg -0.3893982E-01 Ec_ueg -0.5936471E-02 Delta_ex -0.4387196E-01 Delta_ec 0.1211011E-01 Delta_et -0.1533849E+00 Pxc 0.6559423E+01 Qxc -0.3622754E+01 3,-1 81 3 +1 -7.899525 -2.451680 -1.058618 Rho 0.2103663E-01 |GRAD(Rho)| 0.6258098E-15 GRAD(Rho)x -0.2879163E-15 GRAD(Rho)y -0.5019454E-15 GRAD(Rho)z -0.2383126E-15 Laplacian 0.6744742E-01 (-1/4)Del**2(Rho)) -0.1686186E-01 Diamond 0.5961448E-02 Metallicity 0.1637852E+01 Ellipticity -0.3387426E+01 Gb(Abramov) 0.1584411E-01 Vb(Abramov) -0.1482636E-01 Hb(Abramov) 0.1017747E-02 Ex_ueg -0.4288972E-02 Ec_ueg -0.8913132E-03 Delta_ex -0.3870830E-02 Delta_ec 0.9015474E-03 Delta_et -0.7708320E-02 Pxc 0.4811970E+01 Qxc -0.4293541E+01 3,+1 82 3 -1 -5.924313 0.380652 -1.920023 Rho 0.1985653E+00 |GRAD(Rho)| 0.2928802E-15 GRAD(Rho)x -0.2916504E-16 GRAD(Rho)y 0.2880725E-15 GRAD(Rho)z -0.4407282E-16 Laplacian 0.7394025E+00 (-1/4)Del**2(Rho)) -0.1848506E+00 Diamond 0.2069797E+01 Metallicity 0.6298509E+01 Ellipticity 0.5723052E-02 Gb(Abramov) 0.3172809E+00 Vb(Abramov) -0.4497113E+00 Hb(Abramov) -0.1324303E+00 Ex_ueg -0.8555711E-01 Ec_ueg -0.1162206E-01 Delta_ex -0.8498300E-01 Delta_ec 0.1708905E-01 Delta_et -0.2336073E+00 Pxc 0.7361613E+01 Qxc -0.4972950E+01 3,-1 83 3 -1 -7.960589 -5.473210 1.026277 Rho 0.1979207E+00 |GRAD(Rho)| 0.4609670E-10 GRAD(Rho)x -0.1449621E-10 GRAD(Rho)y -0.3972656E-10 GRAD(Rho)z 0.1834573E-10 Laplacian 0.7220653E+00 (-1/4)Del**2(Rho)) -0.1805163E+00 Diamond 0.2021628E+01 Metallicity 0.6414884E+01 Ellipticity 0.5994662E-03 Gb(Abramov) 0.3133428E+00 Vb(Abramov) -0.4461692E+00 Hb(Abramov) -0.1328264E+00 Ex_ueg -0.8518702E-01 Ec_ueg -0.1157899E-01 Delta_ex -0.8297814E-01 Delta_ec 0.1680460E-01 Delta_et -0.2300117E+00 Pxc 0.7357033E+01 Qxc -0.4937822E+01 3,-1 84 3 -1 -7.729721 -4.799186 -0.382731 Rho 0.1211644E+00 |GRAD(Rho)| 0.2238085E-13 GRAD(Rho)x -0.7201508E-15 GRAD(Rho)y 0.1743004E-14 GRAD(Rho)z 0.2230125E-13 Laplacian 0.4794090E+00 (-1/4)Del**2(Rho)) -0.1198522E+00 Diamond 0.7545712E+00 Metallicity 0.4264476E+01 Ellipticity 0.2098103E-02 Gb(Abramov) 0.1650860E+00 Vb(Abramov) -0.2103197E+00 Hb(Abramov) -0.4523375E-01 Ex_ueg -0.4428112E-01 Ec_ueg -0.6624075E-02 Delta_ex -0.4892639E-01 Delta_ec 0.1287397E-01 Delta_et -0.1658615E+00 Pxc 0.6684877E+01 Qxc -0.3800412E+01 3,-1 85 3 +1 -7.266352 -3.730367 -0.742428 Rho 0.2093478E-01 |GRAD(Rho)| 0.4347807E-15 GRAD(Rho)x 0.2461066E-15 GRAD(Rho)y 0.3059563E-15 GRAD(Rho)z 0.1866990E-15 Laplacian 0.6560870E-01 (-1/4)Del**2(Rho)) -0.1640217E-01 Diamond 0.5734406E-02 Metallicity 0.1670189E+01 Ellipticity -0.3755057E+01 Gb(Abramov) 0.1550057E-01 Vb(Abramov) -0.1459897E-01 Hb(Abramov) 0.9016023E-03 Ex_ueg -0.4261307E-02 Ec_ueg -0.8862993E-03 Delta_ex -0.3756769E-02 Delta_ec 0.8706367E-03 Delta_et -0.7438518E-02 Pxc 0.4807978E+01 Qxc -0.4314967E+01 3,+1 86 3 -1 -7.597477 -4.223861 -1.883532 Rho 0.1177675E+00 |GRAD(Rho)| 0.1749153E-12 GRAD(Rho)x -0.4363647E-13 GRAD(Rho)y -0.1589101E-12 GRAD(Rho)z 0.5864151E-13 Laplacian 0.4677033E+00 (-1/4)Del**2(Rho)) -0.1169258E+00 Diamond 0.7125756E+00 Metallicity 0.4168870E+01 Ellipticity 0.1500481E-02 Gb(Abramov) 0.1591920E+00 Vb(Abramov) -0.2014581E+00 Hb(Abramov) -0.4226615E-01 Ex_ueg -0.4263362E-01 Ec_ueg -0.6413381E-02 Delta_ex -0.4742592E-01 Delta_ec 0.1267188E-01 Delta_et -0.1624894E+00 Pxc 0.6647604E+01 Qxc -0.3742611E+01 3,-1 87 3 -1 -7.029810 -2.954811 -1.401255 Rho 0.3926052E-01 |GRAD(Rho)| 0.1757547E-14 GRAD(Rho)x -0.5487090E-15 GRAD(Rho)y -0.6136173E-15 GRAD(Rho)z -0.1552857E-14 Laplacian 0.1526143E+00 (-1/4)Del**2(Rho)) -0.3815357E-01 Diamond 0.5469008E-01 Metallicity 0.2047756E+01 Ellipticity 0.2224259E-01 Gb(Abramov) 0.3845724E-01 Vb(Abramov) -0.3876092E-01 Hb(Abramov) -0.3036751E-03 Ex_ueg -0.9855073E-02 Ec_ueg -0.1830459E-02 Delta_ex -0.1176698E-01 Delta_ec 0.4448902E-02 Delta_et -0.4398141E-01 Pxc 0.5383937E+01 Qxc -0.2644918E+01 3,-1 88 3 -1 -5.795542 0.665712 0.912644 Rho 0.3389447E+00 |GRAD(Rho)| 0.5102617E-12 GRAD(Rho)x 0.4575239E-12 GRAD(Rho)y -0.2255000E-12 GRAD(Rho)z 0.1373262E-13 Laplacian -0.1725480E+01 (-1/4)Del**2(Rho)) 0.4313699E+00 Diamond 0.6487451E+01 Metallicity -0.6580388E+01 Ellipticity 0.1980882E-02 Gb(Abramov) 0.1855169E+00 Vb(Abramov) -0.8024037E+00 Hb(Abramov) -0.6168868E+00 Ex_ueg -0.1745381E+00 Ec_ueg -0.2154826E-01 Delta_ex 0.1756565E+00 Delta_ec 0.6036691E-01 Delta_et -0.1466510E+01 Pxc 0.8099871E+01 Qxc 0.2909815E+01 3,-1 89 3 -1 -3.211027 0.304224 0.178045 Rho 0.2087864E+00 |GRAD(Rho)| 0.8190689E-14 GRAD(Rho)x 0.5188992E-15 GRAD(Rho)y -0.1898330E-14 GRAD(Rho)z 0.7950753E-14 Laplacian 0.7942701E+00 (-1/4)Del**2(Rho)) -0.1985675E+00 Diamond 0.2367354E+01 Metallicity 0.6375028E+01 Ellipticity 0.7264533E-02 Gb(Abramov) 0.3433573E+00 Vb(Abramov) -0.4881470E+00 Hb(Abramov) -0.1447897E+00 Ex_ueg -0.9147900E-01 Ec_ueg -0.1230816E-01 Delta_ex -0.9250871E-01 Delta_ec 0.1816816E-01 Delta_et -0.2494958E+00 Pxc 0.7432388E+01 Qxc -0.5091803E+01 3,-1 90 3 -1 -2.828615 0.431167 2.535971 Rho 0.3384775E+00 |GRAD(Rho)| 0.5463816E-15 GRAD(Rho)x 0.1775059E-15 GRAD(Rho)y 0.3583347E-15 GRAD(Rho)z -0.3723181E-15 Laplacian -0.1660251E+01 (-1/4)Del**2(Rho)) 0.4150626E+00 Diamond 0.6163162E+01 Metallicity -0.6823217E+01 Ellipticity 0.3943228E-02 Gb(Abramov) 0.1953020E+00 Vb(Abramov) -0.8056665E+00 Hb(Abramov) -0.6103646E+00 Ex_ueg -0.1742174E+00 Ec_ueg -0.2151340E-01 Delta_ex 0.1691562E+00 Delta_ec 0.5767146E-01 Delta_et -0.1401808E+01 Pxc 0.8098085E+01 Qxc 0.2933100E+01 3,-1 91 3 +1 -4.883801 -1.070133 0.964455 Rho 0.2511302E-01 |GRAD(Rho)| 0.3470399E-16 GRAD(Rho)x 0.1080099E-16 GRAD(Rho)y 0.2807765E-16 GRAD(Rho)z -0.1730176E-16 Laplacian 0.9424744E-01 (-1/4)Del**2(Rho)) -0.2356186E-01 Diamond 0.1217638E-01 Metallicity 0.1574618E+01 Ellipticity -0.4038896E+01 Gb(Abramov) 0.2189139E-01 Vb(Abramov) -0.2022093E-01 Hb(Abramov) 0.1670466E-02 Ex_ueg -0.5431465E-02 Ec_ueg -0.1094406E-02 Delta_ex -0.5844251E-02 Delta_ec 0.1555571E-02 Delta_et -0.1375647E-01 Pxc 0.4962933E+01 Qxc -0.3756981E+01 3,+1 92 3 -1 -4.005993 -1.490059 0.897828 Rho 0.6664772E-01 |GRAD(Rho)| 0.1721011E-15 GRAD(Rho)x -0.5136408E-16 GRAD(Rho)y -0.1495454E-15 GRAD(Rho)z 0.6794644E-16 Laplacian 0.2632940E+00 (-1/4)Del**2(Rho)) -0.6582351E-01 Diamond 0.1971104E+00 Metallicity 0.2867351E+01 Ellipticity 0.1586499E-01 Gb(Abramov) 0.7533886E-01 Vb(Abramov) -0.8485421E-01 Hb(Abramov) -0.9515352E-02 Ex_ueg -0.1995716E-01 Ec_ueg -0.3353903E-02 Delta_ex -0.2331150E-01 Delta_ec 0.7819121E-02 Delta_et -0.8870957E-01 Pxc 0.5950429E+01 Qxc -0.2981346E+01 3,-1 93 3 -1 -3.801883 -3.710882 -0.519917 Rho 0.1407582E+00 |GRAD(Rho)| 0.3243592E-15 GRAD(Rho)x 0.2840068E-15 GRAD(Rho)y 0.1338515E-15 GRAD(Rho)z -0.8144222E-16 Laplacian 0.6013160E+00 (-1/4)Del**2(Rho)) -0.1503290E+00 Diamond 0.1126258E+01 Metallicity 0.4364823E+01 Ellipticity 0.7314408E-02 Gb(Abramov) 0.2095793E+00 Vb(Abramov) -0.2688295E+00 Hb(Abramov) -0.5925026E-01 Ex_ueg -0.5407752E-01 Ec_ueg -0.7854557E-02 Delta_ex -0.6354906E-01 Delta_ec 0.1544528E-01 Delta_et -0.2036170E+00 Pxc 0.6884859E+01 Qxc -0.4114464E+01 3,-1 94 3 -1 -5.780436 -2.964313 -0.402674 Rho 0.8306414E-01 |GRAD(Rho)| 0.3178358E-15 GRAD(Rho)x 0.2296001E-15 GRAD(Rho)y -0.2180331E-15 GRAD(Rho)z -0.2765817E-16 Laplacian 0.3225998E+00 (-1/4)Del**2(Rho)) -0.8064994E-01 Diamond 0.3152867E+00 Metallicity 0.3377834E+01 Ellipticity 0.3769873E-02 Gb(Abramov) 0.9917032E-01 Vb(Abramov) -0.1176907E+00 Hb(Abramov) -0.1852038E-01 Ex_ueg -0.2676721E-01 Ec_ueg -0.4311126E-02 Delta_ex -0.3000807E-01 Delta_ec 0.9152134E-02 Delta_et -0.1091719E+00 Pxc 0.6208868E+01 Qxc -0.3278805E+01 3,-1 95 3 +3 -8.259189 -3.392419 -0.751528 Rho 0.1121689E-01 |GRAD(Rho)| 0.8771384E-16 GRAD(Rho)x 0.7522373E-16 GRAD(Rho)y 0.3862710E-16 GRAD(Rho)z 0.2330352E-16 Laplacian 0.3892311E-01 (-1/4)Del**2(Rho)) -0.9730778E-02 Diamond 0.6556363E-03 Metallicity 0.9950834E+00 Ellipticity -0.8238690E+00 Gb(Abramov) 0.8101008E-02 Vb(Abramov) -0.6471238E-02 Hb(Abramov) 0.1629770E-02 Ex_ueg -0.1854449E-02 Ec_ueg -0.4235395E-03 Delta_ex -0.1637307E-02 Delta_ec 0.7267564E-04 Delta_et -0.8798850E-03 Pxc 0.4378455E+01 Qxc -0.2252897E+02 3,+3 96 3 -1 -9.026963 -2.086047 -1.102463 Rho 0.1128405E+00 |GRAD(Rho)| 0.1190080E-14 GRAD(Rho)x -0.1044586E-14 GRAD(Rho)y 0.2349737E-15 GRAD(Rho)z -0.5195361E-15 Laplacian 0.4483062E+00 (-1/4)Del**2(Rho)) -0.1120766E+00 Diamond 0.6481036E+00 Metallicity 0.4050230E+01 Ellipticity 0.1112858E-01 Gb(Abramov) 0.1503737E+00 Vb(Abramov) -0.1886708E+00 Hb(Abramov) -0.3829713E-01 Ex_ueg -0.4027215E-01 Ec_ueg -0.6109239E-02 Delta_ex -0.4499131E-01 Delta_ec 0.1224844E-01 Delta_et -0.1558210E+00 Pxc 0.6592007E+01 Qxc -0.3673229E+01 3,-1 97 3 -1 -8.501256 -0.824466 -0.589933 Rho 0.1050116E+00 |GRAD(Rho)| 0.5953602E-15 GRAD(Rho)x -0.5924962E-15 GRAD(Rho)y 0.1223793E-16 GRAD(Rho)z -0.5702903E-16 Laplacian 0.4174287E+00 (-1/4)Del**2(Rho)) -0.1043572E+00 Diamond 0.5565238E+00 Metallicity 0.3858568E+01 Ellipticity 0.2536059E-01 Gb(Abramov) 0.1366830E+00 Vb(Abramov) -0.1690088E+00 Hb(Abramov) -0.3232582E-01 Ex_ueg -0.3659047E-01 Ec_ueg -0.5629623E-02 Delta_ex -0.4124028E-01 Delta_ec 0.1168085E-01 Delta_et -0.1467147E+00 Pxc 0.6499631E+01 Qxc -0.3530588E+01 3,-1 98 3 -1 -1.969119 -3.835181 -0.479476 Rho 0.1032095E+00 |GRAD(Rho)| 0.1599752E-14 GRAD(Rho)x -0.2838170E-15 GRAD(Rho)y -0.1522132E-14 GRAD(Rho)z -0.4022068E-15 Laplacian 0.4369853E+00 (-1/4)Del**2(Rho)) -0.1092463E+00 Diamond 0.5642714E+00 Metallicity 0.3581067E+01 Ellipticity 0.7358819E-01 Gb(Abramov) 0.1380339E+00 Vb(Abramov) -0.1668216E+00 Hb(Abramov) -0.2878762E-01 Ex_ueg -0.3575564E-01 Ec_ueg -0.5519878E-02 Delta_ex -0.4289517E-01 Delta_ec 0.1209086E-01 Delta_et -0.1511164E+00 Pxc 0.6477614E+01 Qxc -0.3547736E+01 3,-1 99 3 -1 -4.544139 -0.260818 0.594370 Rho 0.6296182E-01 |GRAD(Rho)| 0.3907144E-15 GRAD(Rho)x -0.3691302E-15 GRAD(Rho)y 0.1245714E-15 GRAD(Rho)z 0.2970926E-16 Laplacian 0.2512041E+00 (-1/4)Del**2(Rho)) -0.6280101E-01 Diamond 0.1839284E+00 Metallicity 0.2733476E+01 Ellipticity 0.4982215E-01 Gb(Abramov) 0.7047819E-01 Vb(Abramov) -0.7815537E-01 Hb(Abramov) -0.7677178E-02 Ex_ueg -0.1849928E-01 Ec_ueg -0.3142979E-02 Delta_ex -0.2223156E-01 Delta_ec 0.8021774E-02 Delta_et -0.9001091E-01 Pxc 0.5885907E+01 Qxc -0.2771402E+01 3,-1 100 3 -1 -5.103057 -3.683848 -1.420042 Rho 0.1429185E+00 |GRAD(Rho)| 0.5019195E-11 GRAD(Rho)x -0.1589687E-11 GRAD(Rho)y -0.1046116E-11 GRAD(Rho)z -0.4644443E-11 Laplacian 0.5575260E+00 (-1/4)Del**2(Rho)) -0.1393815E+00 Diamond 0.1065668E+01 Metallicity 0.4828684E+01 Ellipticity 0.3928258E-01 Gb(Abramov) 0.2050925E+00 Vb(Abramov) -0.2708036E+00 Hb(Abramov) -0.6571104E-01 Ex_ueg -0.5518694E-01 Ec_ueg -0.7991748E-02 Delta_ex -0.5916353E-01 Delta_ec 0.1430793E-01 Delta_et -0.1891359E+00 Pxc 0.6905490E+01 Qxc -0.4135016E+01 3,-1 101 3 -1 -1.310130 -2.607414 -0.131698 Rho 0.4722501E-01 |GRAD(Rho)| 0.5055713E-13 GRAD(Rho)x -0.3011602E-13 GRAD(Rho)y -0.3874999E-13 GRAD(Rho)z -0.1214441E-13 Laplacian 0.1973355E+00 (-1/4)Del**2(Rho)) -0.4933387E-01 Diamond 0.1008293E+00 Metallicity 0.2154574E+01 Ellipticity 0.3531695E-01 Gb(Abramov) 0.5060482E-01 Vb(Abramov) -0.5187578E-01 Hb(Abramov) -0.1270957E-02 Ex_ueg -0.1260708E-01 Ec_ueg -0.2262067E-02 Delta_ex -0.1639624E-01 Delta_ec 0.6568697E-02 Delta_et -0.6839879E-01 Pxc 0.5573257E+01 Qxc -0.2496117E+01 3,-1 102 3 -1 -1.184278 -1.166811 -0.312675 Rho 0.3366119E+00 |GRAD(Rho)| 0.2107349E-11 GRAD(Rho)x -0.1971938E-11 GRAD(Rho)y -0.6681446E-12 GRAD(Rho)z 0.3255246E-12 Laplacian -0.1723916E+01 (-1/4)Del**2(Rho)) 0.4309790E+00 Diamond 0.6384461E+01 Metallicity -0.6510977E+01 Ellipticity 0.6607561E-02 Gb(Abramov) 0.1803631E+00 Vb(Abramov) -0.7917053E+00 Hb(Abramov) -0.6113422E+00 Ex_ueg -0.1729383E+00 Ec_ueg -0.2137437E-01 Delta_ex 0.1751716E+00 Delta_ec 0.6004598E-01 Delta_et -0.1455612E+01 Pxc 0.8090917E+01 Qxc 0.2917291E+01 3,-1 103 3 -1 -6.576360 -4.799409 0.510714 Rho 0.8834813E-01 |GRAD(Rho)| 0.1509439E-15 GRAD(Rho)x 0.1249950E-15 GRAD(Rho)y -0.8360808E-16 GRAD(Rho)z -0.1303838E-16 Laplacian 0.3547933E+00 (-1/4)Del**2(Rho)) -0.8869833E-01 Diamond 0.3801835E+00 Metallicity 0.3403820E+01 Ellipticity 0.3867322E-01 Gb(Abramov) 0.1094511E+00 Vb(Abramov) -0.1302038E+00 Hb(Abramov) -0.2075276E-01 Ex_ueg -0.2906129E-01 Ec_ueg -0.4624806E-02 Delta_ex -0.3360535E-01 Delta_ec 0.1017099E-01 Delta_et -0.1231703E+00 Pxc 0.6283785E+01 Qxc -0.3304040E+01 3,-1 104 3 -1 -7.310869 -4.094512 1.511325 Rho 0.9661388E-01 |GRAD(Rho)| 0.1671008E-12 GRAD(Rho)x -0.5463416E-13 GRAD(Rho)y -0.8726002E-13 GRAD(Rho)z -0.1316187E-12 Laplacian 0.3853912E+00 (-1/4)Del**2(Rho)) -0.9634781E-01 Diamond 0.4615069E+00 Metallicity 0.3637284E+01 Ellipticity 0.3212719E-01 Gb(Abramov) 0.1226393E+00 Vb(Abramov) -0.1489307E+00 Hb(Abramov) -0.2629145E-01 Ex_ueg -0.3274194E-01 Ec_ueg -0.5120393E-02 Delta_ex -0.3728856E-01 Delta_ec 0.1088261E-01 Delta_et -0.1343157E+00 Pxc 0.6394419E+01 Qxc -0.3426435E+01 3,-1 105 3 -1 -0.511939 -3.791352 0.469933 Rho 0.1945304E+00 |GRAD(Rho)| 0.6003280E-14 GRAD(Rho)x -0.2416361E-14 GRAD(Rho)y 0.2442301E-15 GRAD(Rho)z -0.5490075E-14 Laplacian 0.6957992E+00 (-1/4)Del**2(Rho)) -0.1739498E+00 Diamond 0.1912930E+01 Metallicity 0.6468074E+01 Ellipticity 0.1806291E-01 Gb(Abramov) 0.3034866E+00 Vb(Abramov) -0.4330233E+00 Hb(Abramov) -0.1295368E+00 Ex_ueg -0.8324695E-01 Ec_ueg -0.1135283E-01 Delta_ex -0.7964236E-01 Delta_ec 0.1633116E-01 Delta_et -0.2234201E+00 Pxc 0.7332708E+01 Qxc -0.4876712E+01 3,-1 106 3 -1 -0.366662 -3.210365 -1.003079 Rho 0.1882121E+00 |GRAD(Rho)| 0.3515084E-15 GRAD(Rho)x -0.1312969E-15 GRAD(Rho)y -0.1143291E-15 GRAD(Rho)z 0.3053655E-15 Laplacian 0.6755326E+00 (-1/4)Del**2(Rho)) -0.1688832E+00 Diamond 0.1787239E+01 Metallicity 0.6305399E+01 Ellipticity 0.9941441E-02 Gb(Abramov) 0.2900681E+00 Vb(Abramov) -0.4112529E+00 Hb(Abramov) -0.1211849E+00 Ex_ueg -0.7966147E-01 Ec_ueg -0.1093306E-01 Delta_ex -0.7669317E-01 Delta_ec 0.1602727E-01 Delta_et -0.2187143E+00 Pxc 0.7286290E+01 Qxc -0.4785166E+01 3,-1 107 3 -1 -8.582121 -1.344642 0.757995 Rho 0.1093041E+00 |GRAD(Rho)| 0.3124188E-15 GRAD(Rho)x 0.5828942E-16 GRAD(Rho)y 0.1163959E-15 GRAD(Rho)z 0.2840068E-15 Laplacian 0.4319049E+00 (-1/4)Del**2(Rho)) -0.1079762E+00 Diamond 0.6034144E+00 Metallicity 0.3986749E+01 Ellipticity 0.2076375E-01 Gb(Abramov) 0.1437298E+00 Vb(Abramov) -0.1794834E+00 Hb(Abramov) -0.3575361E-01 Ex_ueg -0.3859818E-01 Ec_ueg -0.5892026E-02 Delta_ex -0.4305923E-01 Delta_ec 0.1195399E-01 Delta_et -0.1512723E+00 Pxc 0.6550918E+01 Qxc -0.3602080E+01 3,-1 108 3 -1 -3.908830 -0.987703 -0.377163 Rho 0.1116403E+00 |GRAD(Rho)| 0.8311544E-12 GRAD(Rho)x -0.3797292E-12 GRAD(Rho)y -0.3305076E-12 GRAD(Rho)z -0.6613532E-12 Laplacian 0.4274060E+00 (-1/4)Del**2(Rho)) -0.1068515E+00 Diamond 0.6123766E+00 Metallicity 0.4173249E+01 Ellipticity 0.1433557E-01 Gb(Abramov) 0.1455540E+00 Vb(Abramov) -0.1842565E+00 Hb(Abramov) -0.3870249E-01 Ex_ueg -0.3970207E-01 Ec_ueg -0.6035421E-02 Delta_ex -0.4282096E-01 Delta_ec 0.1176894E-01 Delta_et -0.1495175E+00 Pxc 0.6578177E+01 Qxc -0.3638473E+01 3,-1 109 3 -1 -7.583391 -3.790778 -3.395730 Rho 0.1968959E+00 |GRAD(Rho)| 0.3907106E-15 GRAD(Rho)x 0.1866183E-15 GRAD(Rho)y -0.2283330E-15 GRAD(Rho)z -0.2563054E-15 Laplacian 0.7255687E+00 (-1/4)Del**2(Rho)) -0.1813922E+00 Diamond 0.2015918E+01 Metallicity 0.6328913E+01 Ellipticity 0.1482871E-03 Gb(Abramov) 0.3122640E+00 Vb(Abramov) -0.4431358E+00 Hb(Abramov) -0.1308718E+00 Ex_ueg -0.8459941E-01 Ec_ueg -0.1151056E-01 Delta_ex -0.8325032E-01 Delta_ec 0.1687444E-01 Delta_et -0.2307486E+00 Pxc 0.7349722E+01 Qxc -0.4933515E+01 3,-1 110 3 -1 -0.588686 -5.663458 -1.798371 Rho 0.3379489E+00 |GRAD(Rho)| 0.3999790E-13 GRAD(Rho)x -0.4088035E-14 GRAD(Rho)y 0.2190968E-13 GRAD(Rho)z 0.3321274E-13 Laplacian -0.1647123E+01 (-1/4)Del**2(Rho)) 0.4117809E+00 Diamond 0.6194173E+01 Metallicity -0.6859703E+01 Ellipticity 0.1117730E-02 Gb(Abramov) 0.1962618E+00 Vb(Abramov) -0.8043045E+00 Hb(Abramov) -0.6080427E+00 Ex_ueg -0.1738547E+00 Ec_ueg -0.2147399E-01 Delta_ex 0.1674087E+00 Delta_ec 0.5776406E-01 Delta_et -0.1401069E+01 Pxc 0.8096060E+01 Qxc 0.2898147E+01 3,-1 111 3 -1 -5.214552 -4.244431 -0.018067 Rho 0.1531075E+00 |GRAD(Rho)| 0.3006661E-12 GRAD(Rho)x 0.1479127E-12 GRAD(Rho)y 0.2251670E-12 GRAD(Rho)z -0.1334982E-12 Laplacian 0.5920088E+00 (-1/4)Del**2(Rho)) -0.1480022E+00 Diamond 0.1229474E+01 Metallicity 0.5100496E+01 Ellipticity 0.4079840E-01 Gb(Abramov) 0.2244822E+00 Vb(Abramov) -0.3009623E+00 Hb(Abramov) -0.7648003E-01 Ex_ueg -0.6049419E-01 Ec_ueg -0.8642734E-02 Delta_ex -0.6389646E-01 Delta_ec 0.1494158E-01 Delta_et -0.1994569E+00 Pxc 0.6999427E+01 Qxc -0.4276419E+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 75 64 98 106 69 101 105 43 97 109 86 79 87 70 92 53 66 93 40 107 82 77 90 110 76 102 84 99 58 61 88 108 89 74 56 71 59 67 83 48 96 104 44 80 111 94 100 46 103 51 78 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 6 7 7 8 10 10 11 13 13 14 15 15 15 15 16 16 17 17 17 18 18 19 20 21 24 25 25 26 26 26 30 32 33 34 4 20 6 9 11 13 31 20 35 12 14 21 34 36 16 17 26 26 17 35 20 16 23 29 16 22 33 16 17 20 37 18 28 24 27 34 20 26 33 34 35 33 33 35 32 34 36 35 33 34 35 2.089113 1.907134 2.037848 1.815650 2.023199 2.361926 1.801171 1.936776 2.044324 1.794841 1.997855 1.976593 2.490105 2.075102 2.250393 2.068410 2.117992 1.912770 1.956106 2.028981 1.791087 2.014866 0.977771 0.976473 2.042589 0.978427 1.986667 2.258228 2.355075 2.338834 0.976473 2.030034 1.771079 1.916566 1.791029 2.446850 2.120127 2.252014 1.793075 2.437285 2.015715 2.078166 1.962001 2.024926 1.894450 2.156566 1.922964 1.793995 2.112932 2.551676 2.517615 2.089564 1.907304 2.037933 1.815709 2.024255 2.362280 1.801269 1.937096 2.044721 1.794846 1.998189 1.976908 2.490130 2.075468 2.250868 2.068749 2.118417 1.912998 1.956470 2.029391 1.791118 2.015619 0.977882 0.976568 2.043025 0.978539 1.987005 2.259209 2.356398 2.340054 0.976486 2.030335 1.771229 1.916742 1.791055 2.446901 2.120556 2.252421 1.793083 2.437340 2.016066 2.078635 1.962284 2.025275 1.894634 2.156654 1.923250 1.793995 2.113343 2.551731 2.517633 25 23 24 23 23 27 23 23 24 21 23 23 29 25 26 25 25 23 23 24 21 23 16 17 25 18 23 25 27 27 15 24 21 23 21 27 25 27 21 27 23 25 23 24 23 25 23 20 25 29 28 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 O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O H O O O Nb O Nb O H -0.9998 2.0424 -1.0100 2.0548 -1.1112 -1.0375 -1.0134 -0.8967 -0.9550 -0.8139 -0.8688 -0.9088 -0.8951 -1.0048 -0.9512 2.3805 2.1493 -1.1077 -0.9072 2.1428 -1.0022 0.2555 0.2624 -1.0030 -1.0006 2.2866 -0.9003 -0.8447 0.2864 -0.9098 -0.9331 -0.9876 2.0480 -1.1852 2.0620 -0.9996 0.2766 1.9432 1.9902 1.9397 1.9031 1.9349 1.9367 1.9386 1.9538 1.9506 1.8840 1.8745 1.9514 1.8747 1.9395 1.8552 1.9167 1.9099 1.9374 1.9524 1.9110 1.9389 0.6339 0.6235 1.9422 1.9393 1.8972 1.9530 1.9628 0.6038 1.9514 1.9534 1.9456 1.9041 1.9248 1.9164 1.9431 0.6225 5.0318 6.1368 5.0463 6.1453 5.1533 5.0817 5.0515 4.9178 4.9809 4.9004 4.9668 4.9329 4.9919 5.0419 5.0648 6.0648 6.0918 5.1452 4.9301 6.0947 5.0403 0.1105 0.1141 5.0362 5.0379 6.0864 4.9223 4.8533 0.1098 4.9340 4.9556 5.0166 6.1479 5.2378 6.1412 5.0320 0.1009 0.0248 2.8306 0.0240 2.8969 0.0230 0.0191 0.0233 0.0251 0.0235 0.0296 0.0275 0.0244 0.0286 0.0234 0.0311 2.6380 2.8490 0.0251 0.0247 2.8515 0.0230 0.0000 0.0000 0.0245 0.0234 2.7298 0.0250 0.0286 0.0000 0.0245 0.0241 0.0255 2.9001 0.0227 2.8804 0.0245 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 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 O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O H O O O Nb O Nb O H -1.297708 2.937161 -1.303621 2.972499 -1.354057 -1.321804 -1.307180 -1.194058 -1.210148 -0.755862 -0.797339 -1.212932 -0.834152 -1.310064 -0.874227 3.013584 2.955997 -1.357627 -1.210537 2.951616 -1.307811 0.058782 0.057031 -1.302701 -1.306118 3.003732 -1.195563 -1.107765 0.059793 -1.214107 -1.218738 -1.281023 2.965114 -1.469851 2.983189 -1.290851 0.077348 -1.077242 2.222440 -1.067395 2.277638 -1.009370 -0.995079 -1.071533 -0.989611 -1.038478 -0.914526 -0.982966 -1.008609 -0.999859 -1.080652 -1.093604 2.238125 2.243913 -1.010936 -1.002624 2.237884 -1.088884 0.384415 0.365719 -1.083482 -1.085629 2.140868 -0.989914 -0.876319 0.368049 -1.012570 -1.005215 -1.049211 2.276615 -0.880132 2.282531 -1.054498 0.430144 -1.116717 2.490683 -1.115473 2.335282 -1.139529 -1.059204 -1.136474 -0.954698 -1.107667 -0.935225 -1.036417 -0.947583 -1.232137 -1.156560 -1.117318 2.461891 2.288864 -1.145317 -0.942518 2.284567 -1.162183 0.484569 0.379144 -1.133761 -1.155342 2.250628 -0.942509 -0.893956 0.378922 -0.945965 -1.035050 -1.055604 2.331502 -0.918309 2.349961 -1.079070 0.428572 167.45158303 78.19756255 7.15417174 184.94884055 -783.49996832 -487.80747781 -65.70121444 278.94533075 -3.97825846 504.55463757 -193.6252 293.9599 -116.3746 -257.6283 -48.1196 -321.7878 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 Feb20-2021 14:23:56 Nodes: 1 Procs: 1 0 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Feb20-2021 14:23:57 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb20-2021 14:23:58 Nodes: 1 Procs: 1 Feb20-2021 14:23:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb20-2021 14:24:00 Nodes: 3 Procs: 84 *** (NO TITLE) *** -6 -11.79262954 -11.80244434 -11.81580222 -11.81921452 -11.82144332 -11.82278826 -11.82389069 -11.82425590 -11.82445063 -11.82467580 -11.82481173 -11.82498115 -11.82521961 -11.82530892 -11.82540036 -11.82545227 -11.82549872 -11.82546200 -11.82549143 -11.82549358 -11.82548484 GEOMETRY CONVERGED