ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 19:34:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 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 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 19:34:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 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 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 0 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:42 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 19:34:43 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.03 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 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 0 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:42 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jan31-2021 19:34:43 Nodes: 1 Procs: 1 Jan31-2021 19:34:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan31-2021 19:34:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1002.3314600000007 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-0.1653964E-01 Hb(Abramov) 0.8438177E-03 Ex_ueg -0.4751824E-02 Ec_ueg -0.9744843E-03 Delta_ex -0.4312100E-02 Delta_ec 0.1043831E-02 Delta_et -0.9056512E-02 Pxc 0.4876245E+01 Qxc -0.4131033E+01 3,+1 33 3 -1 3.646912 -1.679186 1.227241 Rho 0.5681917E-02 |GRAD(Rho)| 0.3638398E-14 GRAD(Rho)x -0.4286935E-15 GRAD(Rho)y 0.3224723E-14 GRAD(Rho)z 0.1629515E-14 Laplacian 0.1798751E-01 (-1/4)Del**2(Rho)) -0.4496879E-02 Diamond 0.4638267E-03 Metallicity 0.6931068E+00 Ellipticity 0.3997086E+01 Gb(Abramov) 0.3517389E-02 Vb(Abramov) -0.2537899E-02 Hb(Abramov) 0.9794900E-03 Ex_ueg -0.7488214E-03 Ec_ueg -0.1763755E-03 Delta_ex -0.8899855E-03 Delta_ec 0.5184066E-03 Delta_et -0.2944528E-02 Pxc 0.4245609E+01 Qxc -0.1716771E+01 3,-1 34 3 -1 3.863169 -0.437416 5.988213 Rho 0.1905197E+00 |GRAD(Rho)| 0.2338883E-14 GRAD(Rho)x 0.1860877E-14 GRAD(Rho)y 0.1129034E-14 GRAD(Rho)z -0.8560318E-15 Laplacian 0.7185180E+00 (-1/4)Del**2(Rho)) -0.1796295E+00 Diamond 0.1918563E+01 Metallicity 0.6049816E+01 Ellipticity 0.5942614E-02 Gb(Abramov) 0.3008739E+00 Vb(Abramov) -0.4221183E+00 Hb(Abramov) -0.1212444E+00 Ex_ueg -0.8096644E-01 Ec_ueg -0.1108611E-01 Delta_ex -0.8175031E-01 Delta_ec 0.1685640E-01 Delta_et -0.2298477E+00 Pxc 0.7303410E+01 Qxc -0.4849808E+01 3,-1 35 3 -1 4.068167 -0.431402 4.360971 Rho 0.5986143E-01 |GRAD(Rho)| 0.1117177E-15 GRAD(Rho)x -0.4346804E-16 GRAD(Rho)y 0.7254160E-16 GRAD(Rho)z 0.7300069E-16 Laplacian 0.2406602E+00 (-1/4)Del**2(Rho)) -0.6016505E-01 Diamond 0.1644890E+00 Metallicity 0.2622934E+01 Ellipticity 0.5313584E-01 Gb(Abramov) 0.6641152E-01 Vb(Abramov) -0.7265800E-01 Hb(Abramov) -0.6246475E-02 Ex_ueg -0.1729476E-01 Ec_ueg -0.2966820E-02 Delta_ex -0.2102781E-01 Delta_ec 0.7685465E-02 Delta_et -0.8512077E-01 Pxc 0.5829393E+01 Qxc -0.2736049E+01 3,-1 36 3 -1 3.433490 0.226476 1.759620 Rho 0.1087235E+00 |GRAD(Rho)| 0.8031564E-15 GRAD(Rho)x 0.7590499E-15 GRAD(Rho)y -0.1703824E-15 GRAD(Rho)z -0.1996829E-15 Laplacian 0.4229071E+00 (-1/4)Del**2(Rho)) -0.1057268E+00 Diamond 0.5805432E+00 Metallicity 0.4035589E+01 Ellipticity 0.2176474E-01 Gb(Abramov) 0.1415962E+00 Vb(Abramov) -0.1774655E+00 Hb(Abramov) -0.3586938E-01 Ex_ueg -0.3832505E-01 Ec_ueg -0.5856452E-02 Delta_ex -0.4200970E-01 Delta_ec 0.1154085E-01 Delta_et -0.1456495E+00 Pxc 0.6544073E+01 Qxc -0.3640087E+01 3,-1 37 3 +3 3.318507 0.246977 3.324891 Rho 0.1060886E-01 |GRAD(Rho)| 0.1095783E-16 GRAD(Rho)x 0.7743413E-17 GRAD(Rho)y -0.1367202E-17 GRAD(Rho)z -0.7631795E-17 Laplacian 0.4251792E-01 (-1/4)Del**2(Rho)) -0.1062948E-01 Diamond 0.6285989E-03 Metallicity 0.8301480E+00 Ellipticity -0.3282056E+00 Gb(Abramov) 0.8556993E-02 Vb(Abramov) -0.6484507E-02 Hb(Abramov) 0.2072486E-02 Ex_ueg -0.1721643E-02 Ec_ueg -0.3957360E-03 Delta_ex -0.1747410E-02 Delta_ec 0.5907532E-04 Delta_et -0.8315862E-03 Pxc 0.4350485E+01 Qxc -0.2957936E+02 3,+3 38 3 +1 0.572588 -0.062694 2.841391 Rho 0.6358904E-02 |GRAD(Rho)| 0.3571037E-17 GRAD(Rho)x 0.6683940E-18 GRAD(Rho)y 0.3001821E-17 GRAD(Rho)z -0.1815110E-17 Laplacian 0.1912313E-01 (-1/4)Del**2(Rho)) -0.4780783E-02 Diamond 0.4027215E-03 Metallicity 0.7864865E+00 Ellipticity -0.2433994E+01 Gb(Abramov) 0.3813859E-02 Vb(Abramov) -0.2846935E-02 Hb(Abramov) 0.9669241E-03 Ex_ueg -0.8700845E-03 Ec_ueg -0.2058527E-03 Delta_ex -0.8528615E-03 Delta_ec 0.3452493E-03 Delta_et -0.2115333E-02 Pxc 0.4226734E+01 Qxc -0.2470277E+01 3,+1 39 3 +1 4.156525 0.389693 3.474471 Rho 0.1682276E-01 |GRAD(Rho)| 0.2713068E-15 GRAD(Rho)x 0.3782580E-16 GRAD(Rho)y -0.2453691E-15 GRAD(Rho)z 0.1094102E-15 Laplacian 0.5645177E-01 (-1/4)Del**2(Rho)) -0.1411294E-01 Diamond 0.4401915E-02 Metallicity 0.1348231E+01 Ellipticity -0.5099481E+01 Gb(Abramov) 0.1257988E-01 Vb(Abramov) -0.1104682E-01 Hb(Abramov) 0.1533062E-02 Ex_ueg -0.3183573E-02 Ec_ueg -0.6865440E-03 Delta_ex -0.3184753E-02 Delta_ec 0.9966805E-03 Delta_et -0.7946648E-02 Pxc 0.4637100E+01 Qxc -0.3195360E+01 3,+1 40 3 +1 3.608314 -1.595752 1.304528 Rho 0.5676885E-02 |GRAD(Rho)| 0.7107908E-17 GRAD(Rho)x 0.4843334E-17 GRAD(Rho)y 0.5200312E-17 GRAD(Rho)z -0.1456897E-18 Laplacian 0.1784515E-01 (-1/4)Del**2(Rho)) -0.4461287E-02 Diamond 0.3937085E-03 Metallicity 0.6976054E+00 Ellipticity -0.5002287E+01 Gb(Abramov) 0.3492895E-02 Vb(Abramov) -0.2524502E-02 Hb(Abramov) 0.9683927E-03 Ex_ueg -0.7479374E-03 Ec_ueg -0.1761572E-03 Delta_ex -0.8311216E-03 Delta_ec 0.4220665E-03 Delta_et -0.2436779E-02 Pxc 0.4245851E+01 Qxc -0.1969172E+01 3,+1 41 3 +1 3.239853 1.033123 2.638895 Rho 0.2259475E-01 |GRAD(Rho)| 0.1420507E-14 GRAD(Rho)x -0.6585420E-15 GRAD(Rho)y -0.6439990E-15 GRAD(Rho)z -0.1081402E-14 Laplacian 0.7236757E-01 (-1/4)Del**2(Rho)) -0.1809189E-01 Diamond 0.7338927E-02 Metallicity 0.1719551E+01 Ellipticity -0.4589130E+01 Gb(Abramov) 0.1724625E-01 Vb(Abramov) -0.1640061E-01 Hb(Abramov) 0.8456426E-03 Ex_ueg -0.4717679E-02 Ec_ueg -0.9683929E-03 Delta_ex -0.4269919E-02 Delta_ec 0.1029184E-02 Delta_et -0.8920633E-02 Pxc 0.4871658E+01 Qxc -0.4148838E+01 3,+1 42 3 -1 1.986694 -2.426241 3.808742 Rho 0.1707823E+00 |GRAD(Rho)| 0.9696149E-15 GRAD(Rho)x -0.1273328E-15 GRAD(Rho)y 0.4604065E-15 GRAD(Rho)z -0.8437803E-15 Laplacian 0.6367764E+00 (-1/4)Del**2(Rho)) -0.1591941E+00 Diamond 0.1498359E+01 Metallicity 0.5688933E+01 Ellipticity 0.8530160E-02 Gb(Abramov) 0.2570702E+00 Vb(Abramov) -0.3549462E+00 Hb(Abramov) -0.9787606E-01 Ex_ueg -0.6998024E-01 Ec_ueg -0.9786895E-02 Delta_ex -0.7053828E-01 Delta_ec 0.1548922E-01 Delta_et -0.2092306E+00 Pxc 0.7150402E+01 Qxc -0.4554025E+01 3,-1 43 3 -1 2.251579 -2.393784 2.293330 Rho 0.1709284E+00 |GRAD(Rho)| 0.7034741E-11 GRAD(Rho)x 0.2380005E-11 GRAD(Rho)y -0.3998269E-11 GRAD(Rho)z -0.5276078E-11 Laplacian 0.6369942E+00 (-1/4)Del**2(Rho)) -0.1592485E+00 Diamond 0.1500170E+01 Metallicity 0.5695100E+01 Ellipticity 0.9114072E-02 Gb(Abramov) 0.2573217E+00 Vb(Abramov) -0.3553949E+00 Hb(Abramov) -0.9807320E-01 Ex_ueg -0.7006008E-01 Ec_ueg -0.9796431E-02 Delta_ex -0.7057550E-01 Delta_ec 0.1548747E-01 Delta_et -0.2092170E+00 Pxc 0.7151592E+01 Qxc -0.4556943E+01 3,-1 44 3 -1 2.203445 -0.814111 2.419466 Rho 0.4842606E-01 |GRAD(Rho)| 0.6813605E-14 GRAD(Rho)x 0.1330053E-17 GRAD(Rho)y -0.4039769E-14 GRAD(Rho)z -0.5486846E-14 Laplacian 0.1908386E+00 (-1/4)Del**2(Rho)) -0.4770965E-01 Diamond 0.9667513E-01 Metallicity 0.2323158E+01 Ellipticity 0.5052319E-02 Gb(Abramov) 0.5027928E-01 Vb(Abramov) -0.5284891E-01 Hb(Abramov) -0.2569627E-02 Ex_ueg -0.1303639E-01 Ec_ueg -0.2328059E-02 Delta_ex -0.1576472E-01 Delta_ec 0.6012836E-02 Delta_et -0.6295932E-01 Pxc 0.5599681E+01 Qxc -0.2621844E+01 3,-1 45 3 -1 6.142996 2.790317 3.117012 Rho 0.1093298E+00 |GRAD(Rho)| 0.1151984E-13 GRAD(Rho)x 0.3269940E-14 GRAD(Rho)y -0.6353764E-14 GRAD(Rho)z 0.9035700E-14 Laplacian 0.4323955E+00 (-1/4)Del**2(Rho)) -0.1080989E+00 Diamond 0.6028639E+00 Metallicity 0.3983787E+01 Ellipticity 0.1207198E-02 Gb(Abramov) 0.1438397E+00 Vb(Abramov) -0.1795806E+00 Hb(Abramov) -0.3574085E-01 Ex_ueg -0.3861029E-01 Ec_ueg -0.5893602E-02 Delta_ex -0.4308916E-01 Delta_ec 0.1192878E-01 Delta_et -0.1509066E+00 Pxc 0.6551221E+01 Qxc -0.3612201E+01 3,-1 46 3 -1 5.899164 2.762614 4.568422 Rho 0.1099627E+00 |GRAD(Rho)| 0.7925606E-15 GRAD(Rho)x -0.4602438E-15 GRAD(Rho)y 0.5078539E-15 GRAD(Rho)z 0.3980106E-15 Laplacian 0.4353691E+00 (-1/4)Del**2(Rho)) -0.1088423E+00 Diamond 0.6111936E+00 Metallicity 0.3994829E+01 Ellipticity 0.1264389E-02 Gb(Abramov) 0.1450292E+00 Vb(Abramov) -0.1812162E+00 Hb(Abramov) -0.3618695E-01 Ex_ueg -0.3890862E-01 Ec_ueg -0.5932414E-02 Delta_ex -0.4344366E-01 Delta_ec 0.1199379E-01 Delta_et -0.1518920E+00 Pxc 0.6558649E+01 Qxc -0.3622181E+01 3,-1 47 3 -1 6.285520 1.325310 3.118778 Rho 0.1082728E+00 |GRAD(Rho)| 0.2746358E-15 GRAD(Rho)x 0.6615708E-16 GRAD(Rho)y -0.2549772E-15 GRAD(Rho)z -0.7768309E-16 Laplacian 0.4257433E+00 (-1/4)Del**2(Rho)) -0.1064358E+00 Diamond 0.5888841E+00 Metallicity 0.3981048E+01 Ellipticity 0.6871695E-02 Gb(Abramov) 0.1415782E+00 Vb(Abramov) -0.1767207E+00 Hb(Abramov) -0.3514241E-01 Ex_ueg -0.3811337E-01 Ec_ueg -0.5828855E-02 Delta_ex -0.4236338E-01 Delta_ec 0.1183147E-01 Delta_et -0.1494840E+00 Pxc 0.6538741E+01 Qxc -0.3580569E+01 3,-1 48 3 +1 3.049648 -0.841913 2.744095 Rho 0.1942669E-01 |GRAD(Rho)| 0.7141142E-15 GRAD(Rho)x 0.1933536E-15 GRAD(Rho)y 0.6278344E-15 GRAD(Rho)z 0.2799954E-15 Laplacian 0.7271792E-01 (-1/4)Del**2(Rho)) -0.1817948E-01 Diamond 0.4717130E-02 Metallicity 0.1330362E+01 Ellipticity -0.1587640E+01 Gb(Abramov) 0.1615053E-01 Vb(Abramov) -0.1412159E-01 Hb(Abramov) 0.2028947E-02 Ex_ueg -0.3857004E-02 Ec_ueg -0.8124234E-03 Delta_ex -0.3925447E-02 Delta_ec 0.6894216E-03 Delta_et -0.5926159E-02 Pxc 0.4747530E+01 Qxc -0.5693826E+01 3,+1 49 3 -1 2.868167 1.756815 3.281198 Rho 0.4945052E-01 |GRAD(Rho)| 0.1072630E-15 GRAD(Rho)x 0.9767730E-16 GRAD(Rho)y -0.2590460E-16 GRAD(Rho)z -0.3596460E-16 Laplacian 0.1970971E+00 (-1/4)Del**2(Rho)) -0.4927427E-01 Diamond 0.9820852E-01 Metallicity 0.2329259E+01 Ellipticity 0.3089531E-02 Gb(Abramov) 0.5197827E-01 Vb(Abramov) -0.5468227E-01 Hb(Abramov) -0.2704001E-02 Ex_ueg -0.1340539E-01 Ec_ueg -0.2384524E-02 Delta_ex -0.1616906E-01 Delta_ec 0.5856356E-02 Delta_et -0.6157140E-01 Pxc 0.5621834E+01 Qxc -0.2760942E+01 3,-1 50 3 +1 2.925573 2.479519 4.070780 Rho 0.2395193E-01 |GRAD(Rho)| 0.4499597E-16 GRAD(Rho)x -0.4457419E-16 GRAD(Rho)y -0.4180192E-17 GRAD(Rho)z 0.4506109E-17 Laplacian 0.7710273E-01 (-1/4)Del**2(Rho)) -0.1927568E-01 Diamond 0.7933792E-02 Metallicity 0.1778734E+01 Ellipticity -0.3445944E+01 Gb(Abramov) 0.1856484E-01 Vb(Abramov) -0.1785400E-01 Hb(Abramov) 0.7108418E-03 Ex_ueg -0.5099244E-02 Ec_ueg -0.1036092E-02 Delta_ex -0.4560015E-02 Delta_ec 0.9854077E-03 Delta_et -0.8691877E-02 Pxc 0.4921615E+01 Qxc -0.4627542E+01 3,+1 51 3 +1 3.744724 1.935420 4.874173 Rho 0.2177384E-01 |GRAD(Rho)| 0.3204255E-16 GRAD(Rho)x -0.8612433E-17 GRAD(Rho)y 0.5303746E-17 GRAD(Rho)z 0.3040430E-16 Laplacian 0.6579388E-01 (-1/4)Del**2(Rho)) -0.1644847E-01 Diamond 0.5445399E-02 Metallicity 0.1778223E+01 Ellipticity -0.2684333E+01 Gb(Abramov) 0.1584049E-01 Vb(Abramov) -0.1523250E-01 Hb(Abramov) 0.6079833E-03 Ex_ueg -0.4490539E-02 Ec_ueg -0.9276956E-03 Delta_ex -0.3726370E-02 Delta_ec 0.7271367E-03 Delta_et -0.6328634E-02 Pxc 0.4840531E+01 Qxc -0.5124718E+01 3,+1 52 3 +1 3.172295 2.508759 2.588063 Rho 0.2383537E-01 |GRAD(Rho)| 0.2353796E-16 GRAD(Rho)x -0.1247440E-16 GRAD(Rho)y -0.1891349E-16 GRAD(Rho)z 0.6380039E-17 Laplacian 0.7631740E-01 (-1/4)Del**2(Rho)) -0.1907935E-01 Diamond 0.7737933E-02 Metallicity 0.1782486E+01 Ellipticity -0.3357787E+01 Gb(Abramov) 0.1838768E-01 Vb(Abramov) -0.1769601E-01 Hb(Abramov) 0.6916703E-03 Ex_ueg -0.5066184E-02 Ec_ueg -0.1030258E-02 Delta_ex -0.4500280E-02 Delta_ec 0.9625206E-03 Delta_et -0.8485454E-02 Pxc 0.4917396E+01 Qxc -0.4675515E+01 3,+1 53 3 -1 5.422883 0.491284 2.063438 Rho 0.1233999E+00 |GRAD(Rho)| 0.2706834E-15 GRAD(Rho)x -0.2599104E-15 GRAD(Rho)y -0.9757820E-17 GRAD(Rho)z 0.7497258E-16 Laplacian 0.4823486E+00 (-1/4)Del**2(Rho)) -0.1205871E+00 Diamond 0.7747898E+00 Metallicity 0.4369620E+01 Ellipticity 0.2463939E-01 Gb(Abramov) 0.1682114E+00 Vb(Abramov) -0.2158357E+00 Hb(Abramov) -0.4762429E-01 Ex_ueg -0.4537378E-01 Ec_ueg -0.6763166E-02 Delta_ex -0.4942525E-01 Delta_ec 0.1286805E-01 Delta_et -0.1662584E+00 Pxc 0.6708955E+01 Qxc -0.3840928E+01 3,-1 54 3 +1 5.102046 1.250563 2.908161 Rho 0.2398997E-01 |GRAD(Rho)| 0.8366074E-16 GRAD(Rho)x 0.6141613E-16 GRAD(Rho)y -0.5217512E-16 GRAD(Rho)z -0.2247076E-16 Laplacian 0.7742651E-01 (-1/4)Del**2(Rho)) -0.1935663E-01 Diamond 0.8285635E-02 Metallicity 0.1775987E+01 Ellipticity -0.4069395E+01 Gb(Abramov) 0.1863394E-01 Vb(Abramov) -0.1791125E-01 Hb(Abramov) 0.7226907E-03 Ex_ueg -0.5110045E-02 Ec_ueg -0.1037996E-02 Delta_ex -0.4615715E-02 Delta_ec 0.1051211E-02 Delta_et -0.9254199E-02 Pxc 0.4922989E+01 Qxc -0.4390856E+01 3,+1 55 3 -1 6.043044 1.294035 4.552745 Rho 0.1094884E+00 |GRAD(Rho)| 0.1757112E-15 GRAD(Rho)x -0.3594808E-17 GRAD(Rho)y -0.1370160E-16 GRAD(Rho)z -0.1751393E-15 Laplacian 0.4309285E+00 (-1/4)Del**2(Rho)) -0.1077321E+00 Diamond 0.6040393E+00 Metallicity 0.4007018E+01 Ellipticity 0.6338959E-02 Gb(Abramov) 0.1437688E+00 Vb(Abramov) -0.1798056E+00 Hb(Abramov) -0.3603672E-01 Ex_ueg -0.3868498E-01 Ec_ueg -0.5903324E-02 Delta_ex -0.4299052E-01 Delta_ec 0.1194317E-01 Delta_et -0.1512127E+00 Pxc 0.6553085E+01 Qxc -0.3599590E+01 3,-1 56 3 -1 0.260510 -0.070108 2.790488 Rho 0.6452517E-02 |GRAD(Rho)| 0.1597514E-15 GRAD(Rho)x 0.1496862E-15 GRAD(Rho)y 0.4944635E-16 GRAD(Rho)z 0.2587688E-16 Laplacian 0.2047997E-01 (-1/4)Del**2(Rho)) -0.5119992E-02 Diamond 0.6631062E-03 Metallicity 0.7524872E+00 Ellipticity 0.1468510E+01 Gb(Abramov) 0.4055450E-02 Vb(Abramov) -0.2990907E-02 Hb(Abramov) 0.1064543E-02 Ex_ueg -0.8872049E-03 Ec_ueg -0.2099463E-03 Delta_ex -0.1064009E-02 Delta_ec 0.6331076E-03 Delta_et -0.3715833E-02 Pxc 0.4225866E+01 Qxc -0.1680613E+01 3,-1 57 3 -1 4.051344 2.713571 2.672778 Rho 0.4334137E-01 |GRAD(Rho)| 0.4842360E-15 GRAD(Rho)x 0.4737865E-15 GRAD(Rho)y 0.9805380E-16 GRAD(Rho)z 0.1990654E-16 Laplacian 0.1673782E+00 (-1/4)Del**2(Rho)) -0.4184455E-01 Diamond 0.6848351E-01 Metallicity 0.2201669E+01 Ellipticity 0.8812478E-02 Gb(Abramov) 0.4325101E-01 Vb(Abramov) -0.4465746E-01 Hb(Abramov) -0.1406459E-02 Ex_ueg -0.1124403E-01 Ec_ueg -0.2050258E-02 Delta_ex -0.1322077E-01 Delta_ec 0.4863681E-02 Delta_et -0.4936580E-01 Pxc 0.5484203E+01 Qxc -0.2718264E+01 3,-1 58 3 +1 3.843850 3.242076 3.477867 Rho 0.2242825E-01 |GRAD(Rho)| 0.2170312E-15 GRAD(Rho)x 0.1987461E-15 GRAD(Rho)y -0.6232268E-16 GRAD(Rho)z 0.6097873E-16 Laplacian 0.6905004E-01 (-1/4)Del**2(Rho)) -0.1726251E-01 Diamond 0.6403469E-02 Metallicity 0.1780088E+01 Ellipticity -0.3460719E+01 Gb(Abramov) 0.1662980E-01 Vb(Abramov) -0.1599710E-01 Hb(Abramov) 0.6327048E-03 Ex_ueg -0.4671384E-02 Ec_ueg -0.9601231E-03 Delta_ex -0.3999722E-02 Delta_ec 0.8637022E-03 Delta_et -0.7516351E-02 Pxc 0.4865401E+01 Qxc -0.4630904E+01 3,+1 59 3 -1 3.779762 2.681300 4.287925 Rho 0.4336343E-01 |GRAD(Rho)| 0.1844272E-14 GRAD(Rho)x 0.1664422E-14 GRAD(Rho)y -0.6302150E-15 GRAD(Rho)z -0.4835999E-15 Laplacian 0.1674044E+00 (-1/4)Del**2(Rho)) -0.4185109E-01 Diamond 0.6853449E-01 Metallicity 0.2203193E+01 Ellipticity 0.8654990E-02 Gb(Abramov) 0.4326840E-01 Vb(Abramov) -0.4468570E-01 Hb(Abramov) -0.1417307E-02 Ex_ueg -0.1125166E-01 Ec_ueg -0.2051454E-02 Delta_ex -0.1322415E-01 Delta_ec 0.4863758E-02 Delta_et -0.4937313E-01 Pxc 0.5484725E+01 Qxc -0.2718916E+01 3,-1 60 3 -1 3.665369 1.086027 5.823695 Rho 0.1402665E+00 |GRAD(Rho)| 0.3997378E-13 GRAD(Rho)x 0.1225002E-13 GRAD(Rho)y -0.2467251E-13 GRAD(Rho)z -0.2896735E-13 Laplacian 0.5471828E+00 (-1/4)Del**2(Rho)) -0.1367957E+00 Diamond 0.1027541E+01 Metallicity 0.4768741E+01 Ellipticity 0.3720027E-01 Gb(Abramov) 0.1999210E+00 Vb(Abramov) -0.2630464E+00 Hb(Abramov) -0.6312532E-01 Ex_ueg -0.5382576E-01 Ec_ueg -0.7823369E-02 Delta_ex -0.5785473E-01 Delta_ec 0.1420249E-01 Delta_et -0.1874198E+00 Pxc 0.6880126E+01 Qxc -0.4073563E+01 3,-1 61 3 -1 3.096087 3.311454 1.784864 Rho 0.1089028E+00 |GRAD(Rho)| 0.3360557E-16 GRAD(Rho)x 0.2958517E-16 GRAD(Rho)y -0.1465028E-16 GRAD(Rho)z 0.6278632E-17 Laplacian 0.4278856E+00 (-1/4)Del**2(Rho)) -0.1069714E+00 Diamond 0.5938399E+00 Metallicity 0.3999606E+01 Ellipticity 0.1331905E-01 Gb(Abramov) 0.1426215E+00 Vb(Abramov) -0.1782716E+00 Hb(Abramov) -0.3565011E-01 Ex_ueg -0.3840936E-01 Ec_ueg -0.5867437E-02 Delta_ex -0.4260159E-01 Delta_ec 0.1181668E-01 Delta_et -0.1493805E+00 Pxc 0.6546191E+01 Qxc -0.3605209E+01 3,-1 62 3 -1 4.590426 3.470907 5.168194 Rho 0.1191977E+00 |GRAD(Rho)| 0.3024334E-15 GRAD(Rho)x -0.2917317E-15 GRAD(Rho)y -0.7392226E-16 GRAD(Rho)z -0.2990069E-16 Laplacian 0.4682950E+00 (-1/4)Del**2(Rho)) -0.1170738E+00 Diamond 0.7217257E+00 Metallicity 0.4248215E+01 Ellipticity 0.7809003E-02 Gb(Abramov) 0.1609416E+00 Vb(Abramov) -0.2048094E+00 Hb(Abramov) -0.4386782E-01 Ex_ueg -0.4332534E-01 Ec_ueg -0.6501988E-02 Delta_ex -0.4759278E-01 Delta_ec 0.1259966E-01 Delta_et -0.1618245E+00 Pxc 0.6663399E+01 Qxc -0.3777306E+01 3,-1 63 3 -1 3.879024 4.168710 2.696027 Rho 0.1164412E+00 |GRAD(Rho)| 0.3734250E-12 GRAD(Rho)x 0.6175473E-13 GRAD(Rho)y -0.1631275E-12 GRAD(Rho)z -0.3301848E-12 Laplacian 0.4630391E+00 (-1/4)Del**2(Rho)) -0.1157598E+00 Diamond 0.6966365E+00 Metallicity 0.4132123E+01 Ellipticity 0.6761447E-02 Gb(Abramov) 0.1568955E+00 Vb(Abramov) -0.1980312E+00 Hb(Abramov) -0.4113569E-01 Ex_ueg -0.4199465E-01 Ec_ueg -0.6331341E-02 Delta_ex -0.4683690E-01 Delta_ec 0.1259614E-01 Delta_et -0.1612186E+00 Pxc 0.6632821E+01 Qxc -0.3718352E+01 3,-1 64 3 -1 4.234827 1.103231 2.584994 Rho 0.4337502E-01 |GRAD(Rho)| 0.6168461E-16 GRAD(Rho)x -0.5966077E-17 GRAD(Rho)y 0.3113015E-16 GRAD(Rho)z 0.5291796E-16 Laplacian 0.1683582E+00 (-1/4)Del**2(Rho)) -0.4208956E-01 Diamond 0.7004859E-01 Metallicity 0.2191685E+01 Ellipticity 0.2845268E-01 Gb(Abramov) 0.4343422E-01 Vb(Abramov) -0.4477888E-01 Hb(Abramov) -0.1344658E-02 Ex_ueg -0.1125567E-01 Ec_ueg -0.2052082E-02 Delta_ex -0.1335762E-01 Delta_ec 0.4993638E-02 Delta_et -0.5071316E-01 Pxc 0.5484999E+01 Qxc -0.2674928E+01 3,-1 65 3 -1 3.614143 4.137359 4.267351 Rho 0.1171853E+00 |GRAD(Rho)| 0.1501547E-15 GRAD(Rho)x -0.1215492E-16 GRAD(Rho)y 0.8241292E-16 GRAD(Rho)z -0.1249272E-15 Laplacian 0.4657227E+00 (-1/4)Del**2(Rho)) -0.1164307E+00 Diamond 0.7060551E+00 Metallicity 0.4152160E+01 Ellipticity 0.7373173E-02 Gb(Abramov) 0.1581936E+00 Vb(Abramov) -0.1999565E+00 Hb(Abramov) -0.4176291E-01 Ex_ueg -0.4235283E-01 Ec_ueg -0.6377352E-02 Delta_ex -0.4717945E-01 Delta_ec 0.1265034E-01 Delta_et -0.1620974E+00 Pxc 0.6641131E+01 Qxc -0.3729500E+01 3,-1 66 3 -1 3.361222 4.236672 5.816978 Rho 0.1860420E+00 |GRAD(Rho)| 0.3342773E-15 GRAD(Rho)x 0.3167226E-16 GRAD(Rho)y 0.2725142E-15 GRAD(Rho)z -0.1909822E-15 Laplacian 0.7010254E+00 (-1/4)Del**2(Rho)) -0.1752563E+00 Diamond 0.1818490E+01 Metallicity 0.5959790E+01 Ellipticity 0.1000690E-03 Gb(Abramov) 0.2909194E+00 Vb(Abramov) -0.4065824E+00 Hb(Abramov) -0.1156630E+00 Ex_ueg -0.7843916E-01 Ec_ueg -0.1078941E-01 Delta_ex -0.7927513E-01 Delta_ec 0.1654323E-01 Delta_et -0.2250652E+00 Pxc 0.7270013E+01 Qxc -0.4791999E+01 3,-1 67 3 -1 4.150988 4.332285 1.155210 Rho 0.1859906E+00 |GRAD(Rho)| 0.6960228E-13 GRAD(Rho)x -0.2978835E-14 GRAD(Rho)y -0.4980185E-13 GRAD(Rho)z 0.4853225E-13 Laplacian 0.7007354E+00 (-1/4)Del**2(Rho)) -0.1751838E+00 Diamond 0.1817155E+01 Metallicity 0.5959512E+01 Ellipticity 0.8213390E-04 Gb(Abramov) 0.2907909E+00 Vb(Abramov) -0.4063980E+00 Hb(Abramov) -0.1156071E+00 Ex_ueg -0.7841028E-01 Ec_ueg -0.1078601E-01 Delta_ex -0.7923694E-01 Delta_ec 0.1653789E-01 Delta_et -0.2249876E+00 Pxc 0.7269625E+01 Qxc -0.4791238E+01 3,-1 68 3 -1 2.089360 0.874847 2.435760 Rho 0.9139308E-01 |GRAD(Rho)| 0.3919192E-15 GRAD(Rho)x -0.1936554E-15 GRAD(Rho)y 0.2965564E-15 GRAD(Rho)z 0.1677871E-15 Laplacian 0.3535068E+00 (-1/4)Del**2(Rho)) -0.8837671E-01 Diamond 0.3950829E+00 Metallicity 0.3614689E+01 Ellipticity 0.2880506E-01 Gb(Abramov) 0.1121602E+00 Vb(Abramov) -0.1359437E+00 Hb(Abramov) -0.2378348E-01 Ex_ueg -0.3040438E-01 Ec_ueg -0.4806695E-02 Delta_ex -0.3375332E-01 Delta_ec 0.1007620E-01 Delta_et -0.1229150E+00 Pxc 0.6325424E+01 Qxc -0.3349806E+01 3,-1 69 3 -1 1.938492 2.378554 2.374187 Rho 0.1239564E+00 |GRAD(Rho)| 0.1484147E-15 GRAD(Rho)x -0.8200634E-16 GRAD(Rho)y 0.7067643E-16 GRAD(Rho)z -0.1015220E-15 Laplacian 0.4890734E+00 (-1/4)Del**2(Rho)) -0.1222683E+00 Diamond 0.7935281E+00 Metallicity 0.4341974E+01 Ellipticity 0.2099064E-01 Gb(Abramov) 0.1699932E+00 Vb(Abramov) -0.2177181E+00 Hb(Abramov) -0.4772489E-01 Ex_ueg -0.4564679E-01 Ec_ueg -0.6797841E-02 Delta_ex -0.5021553E-01 Delta_ec 0.1311796E-01 Delta_et -0.1697629E+00 Pxc 0.6714895E+01 Qxc -0.3827998E+01 3,-1 70 3 -1 1.690033 2.346111 3.854090 Rho 0.1234766E+00 |GRAD(Rho)| 0.1596016E-15 GRAD(Rho)x -0.2512808E-16 GRAD(Rho)y -0.9492190E-16 GRAD(Rho)z 0.1258217E-15 Laplacian 0.4864337E+00 (-1/4)Del**2(Rho)) -0.1216084E+00 Diamond 0.7857052E+00 Metallicity 0.4337410E+01 Ellipticity 0.2150201E-01 Gb(Abramov) 0.1689832E+00 Vb(Abramov) -0.2163580E+00 Hb(Abramov) -0.4737479E-01 Ex_ueg -0.4541136E-01 Ec_ueg -0.6767941E-02 Delta_ex -0.4989993E-01 Delta_ec 0.1306205E-01 Delta_et -0.1689320E+00 Pxc 0.6709775E+01 Qxc -0.3820222E+01 3,-1 71 3 -1 5.118696 1.954620 3.672136 Rho 0.5105157E-01 |GRAD(Rho)| 0.1021809E-15 GRAD(Rho)x 0.8561216E-16 GRAD(Rho)y 0.2548712E-16 GRAD(Rho)z 0.4961750E-16 Laplacian 0.2025844E+00 (-1/4)Del**2(Rho)) -0.5064610E-01 Diamond 0.1050849E+00 Metallicity 0.2389767E+01 Ellipticity 0.2801219E-02 Gb(Abramov) 0.5393614E-01 Vb(Abramov) -0.5722617E-01 Hb(Abramov) -0.3290031E-02 Ex_ueg -0.1398719E-01 Ec_ueg -0.2473083E-02 Delta_ex -0.1673952E-01 Delta_ec 0.5993510E-02 Delta_et -0.6353155E-01 Pxc 0.5655772E+01 Qxc -0.2792941E+01 3,-1 72 3 +1 4.945477 2.672699 2.921308 Rho 0.2413326E-01 |GRAD(Rho)| 0.4429650E-16 GRAD(Rho)x -0.3502570E-16 GRAD(Rho)y -0.2545545E-16 GRAD(Rho)z 0.9348825E-17 Laplacian 0.7796307E-01 (-1/4)Del**2(Rho)) -0.1949077E-01 Diamond 0.8382926E-02 Metallicity 0.1781357E+01 Ellipticity -0.4156769E+01 Gb(Abramov) 0.1878051E-01 Vb(Abramov) -0.1807026E-01 Hb(Abramov) 0.7102537E-03 Ex_ueg -0.5150781E-02 Ec_ueg -0.1045175E-02 Delta_ex -0.4652003E-02 Delta_ec 0.1052578E-02 Delta_et -0.9280557E-02 Pxc 0.4928152E+01 Qxc -0.4419628E+01 3,+1 73 3 -1 3.932476 1.067060 4.365710 Rho 0.4364190E-01 |GRAD(Rho)| 0.1373260E-13 GRAD(Rho)x -0.8238391E-15 GRAD(Rho)y -0.9334454E-14 GRAD(Rho)z 0.1003861E-13 Laplacian 0.1694304E+00 (-1/4)Del**2(Rho)) -0.4235760E-01 Diamond 0.7107219E-01 Metallicity 0.2200196E+01 Ellipticity 0.2832532E-01 Gb(Abramov) 0.4377090E-01 Vb(Abramov) -0.4518420E-01 Hb(Abramov) -0.1413301E-02 Ex_ueg -0.1134810E-01 Ec_ueg -0.2066559E-02 Delta_ex -0.1346261E-01 Delta_ec 0.5024032E-02 Delta_et -0.5110500E-01 Pxc 0.5491303E+01 Qxc -0.2679643E+01 3,-1 74 3 -1 2.910987 0.162946 4.840581 Rho 0.1090493E+00 |GRAD(Rho)| 0.7174866E-15 GRAD(Rho)x 0.6563760E-15 GRAD(Rho)y 0.5353587E-16 GRAD(Rho)z 0.2847657E-15 Laplacian 0.4232838E+00 (-1/4)Del**2(Rho)) -0.1058209E+00 Diamond 0.5830491E+00 Metallicity 0.4052155E+01 Ellipticity 0.2099226E-01 Gb(Abramov) 0.1420144E+00 Vb(Abramov) -0.1782080E+00 Hb(Abramov) -0.3619350E-01 Ex_ueg -0.3847825E-01 Ec_ueg -0.5876411E-02 Delta_ex -0.4207511E-01 Delta_ec 0.1154033E-01 Delta_et -0.1457203E+00 Pxc 0.6547918E+01 Qxc -0.3645920E+01 3,-1 75 3 +1 4.216491 1.988660 2.078914 Rho 0.2175183E-01 |GRAD(Rho)| 0.4315515E-16 GRAD(Rho)x 0.3686512E-17 GRAD(Rho)y -0.6177041E-17 GRAD(Rho)z -0.4255139E-16 Laplacian 0.6574469E-01 (-1/4)Del**2(Rho)) -0.1643617E-01 Diamond 0.5448853E-02 Metallicity 0.1776556E+01 Ellipticity -0.2702673E+01 Gb(Abramov) 0.1582408E-01 Vb(Abramov) -0.1521199E-01 Hb(Abramov) 0.6120941E-03 Ex_ueg -0.4484488E-02 Ec_ueg -0.9266072E-03 Delta_ex -0.3724512E-02 Delta_ec 0.7301309E-03 Delta_et -0.6351608E-02 Pxc 0.4839686E+01 Qxc -0.5101156E+01 3,+1 76 3 +1 4.706671 2.643986 4.348845 Rho 0.2402186E-01 |GRAD(Rho)| 0.9061594E-17 GRAD(Rho)x -0.8229321E-17 GRAD(Rho)y 0.2984265E-17 GRAD(Rho)z 0.2341991E-17 Laplacian 0.7717840E-01 (-1/4)Del**2(Rho)) -0.1929460E-01 Diamond 0.8159253E-02 Metallicity 0.1785644E+01 Ellipticity -0.3955590E+01 Gb(Abramov) 0.1860528E-01 Vb(Abramov) -0.1791596E-01 Hb(Abramov) 0.6893175E-03 Ex_ueg -0.5119102E-02 Ec_ueg -0.1039593E-02 Delta_ex -0.4589431E-02 Delta_ec 0.1024321E-02 Delta_et -0.9027807E-02 Pxc 0.4924140E+01 Qxc -0.4480459E+01 3,+1 77 3 -1 1.977239 -0.842746 3.752492 Rho 0.4662698E-01 |GRAD(Rho)| 0.7832015E-16 GRAD(Rho)x -0.1313589E-17 GRAD(Rho)y 0.7790840E-16 GRAD(Rho)z 0.7912135E-17 Laplacian 0.1828927E+00 (-1/4)Del**2(Rho)) -0.4572319E-01 Diamond 0.8820353E-01 Metallicity 0.2275860E+01 Ellipticity 0.6382283E-02 Gb(Abramov) 0.4782539E-01 Vb(Abramov) -0.4992758E-01 Hb(Abramov) -0.2102198E-02 Ex_ueg -0.1239466E-01 Ec_ueg -0.2229292E-02 Delta_ex -0.1497653E-01 Delta_ec 0.5780706E-02 Delta_et -0.5992342E-01 Pxc 0.5559911E+01 Qxc -0.2590779E+01 3,-1 78 3 -1 4.282491 2.752818 1.211888 Rho 0.9669909E-01 |GRAD(Rho)| 0.4634995E-15 GRAD(Rho)x 0.1657271E-15 GRAD(Rho)y -0.3469515E-15 GRAD(Rho)z -0.2588262E-15 Laplacian 0.3858734E+00 (-1/4)Del**2(Rho)) -0.9646835E-01 Diamond 0.4647953E+00 Metallicity 0.3638080E+01 Ellipticity 0.2253425E-01 Gb(Abramov) 0.1228055E+00 Vb(Abramov) -0.1491427E+00 Hb(Abramov) -0.2633715E-01 Ex_ueg -0.3278045E-01 Ec_ueg -0.5125532E-02 Delta_ex -0.3738252E-01 Delta_ec 0.1096500E-01 Delta_et -0.1354382E+00 Pxc 0.6395521E+01 Qxc -0.3409259E+01 3,-1 79 3 -1 5.099661 3.530219 2.142809 Rho 0.1193417E+00 |GRAD(Rho)| 0.1633027E-15 GRAD(Rho)x 0.5908902E-16 GRAD(Rho)y -0.9373267E-16 GRAD(Rho)z 0.1199602E-15 Laplacian 0.4684669E+00 (-1/4)Del**2(Rho)) -0.1171167E+00 Diamond 0.7231514E+00 Metallicity 0.4255213E+01 Ellipticity 0.8743151E-02 Gb(Abramov) 0.1611372E+00 Vb(Abramov) -0.2051578E+00 Hb(Abramov) -0.4402053E-01 Ex_ueg -0.4339517E-01 Ec_ueg -0.6510921E-02 Delta_ex -0.4762545E-01 Delta_ec 0.1260343E-01 Delta_et -0.1619117E+00 Pxc 0.6664981E+01 Qxc -0.3778767E+01 3,-1 80 3 -1 0.715440 1.602923 2.913405 Rho 0.1895636E+00 |GRAD(Rho)| 0.2367322E-15 GRAD(Rho)x 0.4607859E-16 GRAD(Rho)y 0.3604295E-16 GRAD(Rho)z -0.2293901E-15 Laplacian 0.7219542E+00 (-1/4)Del**2(Rho)) -0.1804885E+00 Diamond 0.1911539E+01 Metallicity 0.5970744E+01 Ellipticity 0.5630052E-02 Gb(Abramov) 0.2999342E+00 Vb(Abramov) -0.4193798E+00 Hb(Abramov) -0.1194456E+00 Ex_ueg -0.8042511E-01 Ec_ueg -0.1102266E-01 Delta_ex -0.8200288E-01 Delta_ec 0.1690041E-01 Delta_et -0.2301510E+00 Pxc 0.7296340E+01 Qxc -0.4852124E+01 3,-1 81 3 -1 2.583232 3.247615 4.832635 Rho 0.1088059E+00 |GRAD(Rho)| 0.1203223E-13 GRAD(Rho)x -0.6284185E-14 GRAD(Rho)y 0.6331971E-14 GRAD(Rho)z -0.8074016E-14 Laplacian 0.4267769E+00 (-1/4)Del**2(Rho)) -0.1066942E+00 Diamond 0.5916981E+00 Metallicity 0.4004050E+01 Ellipticity 0.1234920E-01 Gb(Abramov) 0.1423310E+00 Vb(Abramov) -0.1779678E+00 Hb(Abramov) -0.3563676E-01 Ex_ueg -0.3836379E-01 Ec_ueg -0.5861500E-02 Delta_ex -0.4248280E-01 Delta_ec 0.1178929E-01 Delta_et -0.1490104E+00 Pxc 0.6545047E+01 Qxc -0.3603508E+01 3,-1 82 3 +1 4.857017 1.220222 4.354908 Rho 0.2400219E-01 |GRAD(Rho)| 0.7656127E-16 GRAD(Rho)x -0.6109649E-16 GRAD(Rho)y 0.2631351E-16 GRAD(Rho)z -0.3790049E-16 Laplacian 0.7728386E-01 (-1/4)Del**2(Rho)) -0.1932096E-01 Diamond 0.8215381E-02 Metallicity 0.1780776E+01 Ellipticity -0.3940951E+01 Gb(Abramov) 0.1861503E-01 Vb(Abramov) -0.1790909E-01 Hb(Abramov) 0.7059380E-03 Ex_ueg -0.5113515E-02 Ec_ueg -0.1038608E-02 Delta_ex -0.4600883E-02 Delta_ec 0.1036824E-02 Delta_et -0.9132636E-02 Pxc 0.4923430E+01 Qxc -0.4437479E+01 3,+1 83 3 -1 7.265727 2.161634 4.040798 Rho 0.1835479E+00 |GRAD(Rho)| 0.4396344E-15 GRAD(Rho)x -0.4082021E-15 GRAD(Rho)y -0.1434535E-15 GRAD(Rho)z -0.7791348E-16 Laplacian 0.7016815E+00 (-1/4)Del**2(Rho)) -0.1754204E+00 Diamond 0.1787882E+01 Metallicity 0.5821778E+01 Ellipticity 0.3260283E-03 Gb(Abramov) 0.2871567E+00 Vb(Abramov) -0.3988930E+00 Hb(Abramov) -0.1117363E+00 Ex_ueg -0.7704026E-01 Ec_ueg -0.1062465E-01 Delta_ex -0.7905538E-01 Delta_ec 0.1657738E-01 Delta_et -0.2251141E+00 Pxc 0.7251087E+01 Qxc -0.4768871E+01 3,-1 84 3 +1 2.146828 -0.366368 3.114168 Rho 0.2336983E-01 |GRAD(Rho)| 0.3739420E-13 GRAD(Rho)x -0.8321519E-14 GRAD(Rho)y 0.3644993E-13 GRAD(Rho)z -0.6935682E-15 Laplacian 0.8199397E-01 (-1/4)Del**2(Rho)) -0.2049849E-01 Diamond 0.6072776E-02 Metallicity 0.1605426E+01 Ellipticity -0.1590754E+01 Gb(Abramov) 0.1915047E-01 Vb(Abramov) -0.1780244E-01 Hb(Abramov) 0.1348027E-02 Ex_ueg -0.4934681E-02 Ec_ueg -0.1006993E-02 Delta_ex -0.4569030E-02 Delta_ec 0.6062785E-03 Delta_et -0.5481851E-02 Pxc 0.4900413E+01 Qxc -0.7536190E+01 3,+1 85 3 -1 4.372272 -0.395083 2.570220 Rho 0.6064895E-01 |GRAD(Rho)| 0.1034771E-15 GRAD(Rho)x 0.2347446E-16 GRAD(Rho)y 0.1461132E-16 GRAD(Rho)z -0.9971441E-16 Laplacian 0.2437168E+00 (-1/4)Del**2(Rho)) -0.6092921E-01 Diamond 0.1692991E+00 Metallicity 0.2647076E+01 Ellipticity 0.5426119E-01 Gb(Abramov) 0.6750018E-01 Vb(Abramov) -0.7407115E-01 Hb(Abramov) -0.6570970E-02 Ex_ueg -0.1759879E-01 Ec_ueg -0.3011453E-02 Delta_ex -0.2135630E-01 Delta_ec 0.7766740E-02 Delta_et -0.8630536E-01 Pxc 0.5843953E+01 Qxc -0.2749712E+01 3,-1 86 3 -1 4.461133 1.183184 1.122086 Rho 0.1397815E+00 |GRAD(Rho)| 0.8232783E-13 GRAD(Rho)x 0.1990155E-14 GRAD(Rho)y -0.7134213E-13 GRAD(Rho)z 0.4103915E-13 Laplacian 0.5457111E+00 (-1/4)Del**2(Rho)) -0.1364278E+00 Diamond 0.1020700E+01 Metallicity 0.4754082E+01 Ellipticity 0.3696195E-01 Gb(Abramov) 0.1990500E+00 Vb(Abramov) -0.2616722E+00 Hb(Abramov) -0.6262221E-01 Ex_ueg -0.5357778E-01 Ec_ueg -0.7792628E-02 Delta_ex -0.5765248E-01 Delta_ec 0.1417967E-01 Delta_et -0.1870273E+00 Pxc 0.6875445E+01 Qxc -0.4065854E+01 3,-1 87 3 -1 3.117334 -1.464345 3.246895 Rho 0.3683979E-01 |GRAD(Rho)| 0.1383843E-15 GRAD(Rho)x -0.1278969E-15 GRAD(Rho)y -0.4821290E-16 GRAD(Rho)z -0.2163576E-16 Laplacian 0.1554440E+00 (-1/4)Del**2(Rho)) -0.3886100E-01 Diamond 0.5851137E-01 Metallicity 0.1808150E+01 Ellipticity 0.5660317E-01 Gb(Abramov) 0.3761842E-01 Vb(Abramov) -0.3637584E-01 Hb(Abramov) 0.1242582E-02 Ex_ueg -0.9053321E-02 Ec_ueg -0.1701516E-02 Delta_ex -0.1227848E-01 Delta_ec 0.5391967E-02 Delta_et -0.5245149E-01 Pxc 0.5320738E+01 Qxc -0.2277179E+01 3,-1 88 3 +1 2.875368 -0.863749 3.728979 Rho 0.1921084E-01 |GRAD(Rho)| 0.7398101E-12 GRAD(Rho)x -0.3313781E-12 GRAD(Rho)y -0.3772927E-12 GRAD(Rho)z -0.5432842E-12 Laplacian 0.7193722E-01 (-1/4)Del**2(Rho)) -0.1798430E-01 Diamond 0.4570664E-02 Metallicity 0.1319989E+01 Ellipticity -0.1573640E+01 Gb(Abramov) 0.1594605E-01 Vb(Abramov) -0.1390779E-01 Hb(Abramov) 0.2038254E-02 Ex_ueg -0.3799971E-02 Ec_ueg -0.8019068E-03 Delta_ex -0.3867366E-02 Delta_ec 0.6754352E-03 Delta_et -0.5797926E-02 Pxc 0.4738669E+01 Qxc -0.5725739E+01 3,+1 89 3 -1 4.886747 0.424921 5.224668 Rho 0.1228582E+00 |GRAD(Rho)| 0.1397256E-15 GRAD(Rho)x 0.7196392E-16 GRAD(Rho)y 0.6759323E-17 GRAD(Rho)z 0.1195773E-15 Laplacian 0.4805573E+00 (-1/4)Del**2(Rho)) -0.1201393E+00 Diamond 0.7679880E+00 Metallicity 0.4353867E+01 Ellipticity 0.2339708E-01 Gb(Abramov) 0.1672713E+00 Vb(Abramov) -0.2144033E+00 Hb(Abramov) -0.4713199E-01 Ex_ueg -0.4510840E-01 Ec_ueg -0.6729431E-02 Delta_ex -0.4919183E-01 Delta_ec 0.1283693E-01 Delta_et -0.1657375E+00 Pxc 0.6703153E+01 Qxc -0.3832055E+01 3,-1 90 3 -1 0.958764 -1.771991 2.862737 Rho 0.1725211E+00 |GRAD(Rho)| 0.9004582E-15 GRAD(Rho)x 0.8969062E-15 GRAD(Rho)y -0.7089666E-16 GRAD(Rho)z 0.3684932E-16 Laplacian 0.6447100E+00 (-1/4)Del**2(Rho)) -0.1611775E+00 Diamond 0.1534048E+01 Metallicity 0.5714600E+01 Ellipticity 0.1239995E-01 Gb(Abramov) 0.2609625E+00 Vb(Abramov) -0.3607475E+00 Hb(Abramov) -0.9978499E-01 Ex_ueg -0.7093187E-01 Ec_ueg -0.9900454E-02 Delta_ex -0.7158586E-01 Delta_ec 0.1561806E-01 Delta_et -0.2111452E+00 Pxc 0.7164506E+01 Qxc -0.4583531E+01 3,-1 91 3 -1 4.825098 -1.473341 3.543349 Rho 0.3403737E+00 |GRAD(Rho)| 0.5156319E-15 GRAD(Rho)x 0.3843852E-15 GRAD(Rho)y -0.2082397E-15 GRAD(Rho)z 0.2734237E-15 Laplacian -0.1672650E+01 (-1/4)Del**2(Rho)) 0.4181626E+00 Diamond 0.6363833E+01 Metallicity -0.6835989E+01 Ellipticity 0.1180704E-02 Gb(Abramov) 0.1976508E+00 Vb(Abramov) -0.8134641E+00 Hb(Abramov) -0.6158134E+00 Ex_ueg -0.1755199E+00 Ec_ueg -0.2165493E-01 Delta_ex 0.1704146E+00 Delta_ec 0.5877766E-01 Delta_et -0.1429367E+01 Pxc 0.8105311E+01 Qxc 0.2899310E+01 3,-1 92 3 -1 4.717038 -0.331103 0.967532 Rho 0.1907962E+00 |GRAD(Rho)| 0.1678879E-15 GRAD(Rho)x -0.6594660E-16 GRAD(Rho)y -0.2580401E-16 GRAD(Rho)z -0.1522220E-15 Laplacian 0.7190948E+00 (-1/4)Del**2(Rho)) -0.1797737E+00 Diamond 0.1923837E+01 Metallicity 0.6059589E+01 Ellipticity 0.6165285E-02 Gb(Abramov) 0.3014082E+00 Vb(Abramov) -0.4230428E+00 Hb(Abramov) -0.1216345E+00 Ex_ueg -0.8112312E-01 Ec_ueg -0.1110447E-01 Delta_ex -0.8184889E-01 Delta_ec 0.1686829E-01 Delta_et -0.2300555E+00 Pxc 0.7305448E+01 Qxc -0.4852234E+01 3,-1 93 3 -1 3.517765 2.659860 5.743473 Rho 0.9590174E-01 |GRAD(Rho)| 0.1352523E-13 GRAD(Rho)x 0.1142329E-13 GRAD(Rho)y 0.5895458E-14 GRAD(Rho)z -0.4205227E-14 Laplacian 0.3826338E+00 (-1/4)Del**2(Rho)) -0.9565844E-01 Diamond 0.4561397E+00 Metallicity 0.3618601E+01 Ellipticity 0.2292595E-01 Gb(Abramov) 0.1214639E+00 Vb(Abramov) -0.1472694E+00 Hb(Abramov) -0.2580547E-01 Ex_ueg -0.3242055E-01 Ec_ueg -0.5077470E-02 Delta_ex -0.3699478E-01 Delta_ec 0.1088702E-01 Delta_et -0.1342410E+00 Pxc 0.6385178E+01 Qxc -0.3398062E+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 68 49 69 70 31 80 44 36 64 57 73 71 59 61 81 77 74 56 87 43 42 90 85 92 86 53 78 63 67 79 35 60 89 34 47 45 55 83 46 66 65 93 62 91 33 1 1 1 1 1 1 2 2 3 3 3 3 3 4 5 6 6 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 13 13 13 13 15 16 2 3 4 5 6 7 8 9 9 10 11 12 13 10 13 8 11 18 15 16 17 18 15 19 20 21 20 22 23 24 15 25 26 27 21 24 26 28 29 14 22 25 29 30 19 2.109720 2.380739 1.978339 1.980039 2.110938 1.808257 2.373224 2.036201 2.442369 2.445386 2.439620 2.367405 2.445262 2.032782 2.033319 2.389951 2.035132 3.273000 2.471554 1.851176 1.851520 1.846793 2.274902 1.805918 1.928884 1.981389 2.078773 2.003026 1.816411 1.995253 2.280067 1.927536 1.983091 1.806480 2.034873 2.030442 2.030167 1.821291 2.027952 1.816290 2.000465 2.082191 1.995631 0.975702 3.347998 2.110067 2.380750 1.978611 1.980313 2.111289 1.808264 2.373844 2.036552 2.442401 2.445390 2.439651 2.367416 2.445266 2.033150 2.033685 2.390580 2.035481 3.331724 2.473975 1.851216 1.851564 1.846816 2.275897 1.805934 1.929055 1.981752 2.079163 2.003294 1.816412 1.995566 2.281083 1.927700 1.983456 1.806496 2.035212 2.030737 2.030503 1.821291 2.028244 1.816291 2.000728 2.082583 1.995942 0.975707 3.426589 25 27 23 23 25 22 27 24 27 27 27 27 27 24 24 27 24 35 29 23 23 23 27 22 23 23 25 23 22 23 27 23 23 22 24 24 24 22 25 22 23 25 23 16 37 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 Nb O O O O O O Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H 2.0509 -1.1040 -1.1901 -1.0217 -1.0211 -1.1011 -0.9303 1.6973 2.0919 1.9964 2.0917 1.9984 1.9960 -0.9530 -0.9299 -1.0120 -1.0132 -1.0073 -0.9324 -1.0138 -1.0238 -1.0178 -0.9531 -1.0170 -1.0136 -1.0243 -0.9335 -0.9588 -1.0174 0.2664 1.9352 1.9336 1.9195 1.9350 1.9347 1.9337 1.9440 2.0627 1.9252 1.9194 1.9257 1.9288 1.9199 1.9428 1.8608 1.9361 1.9359 1.9366 1.9454 1.9373 1.9337 1.9353 1.9428 1.9343 1.9374 1.9338 1.9454 1.9412 1.9345 0.6261 6.1143 5.1484 5.2494 5.0643 5.0641 5.1455 4.9637 6.1809 6.0982 6.1568 6.0983 6.1548 6.1568 4.9884 5.0378 5.0570 5.0584 5.0513 4.9640 5.0528 5.0680 5.0602 4.9886 5.0613 5.0525 5.0683 4.9652 4.9964 5.0615 0.1074 2.8996 0.0220 0.0212 0.0224 0.0222 0.0218 0.0226 3.0590 2.8847 2.9274 2.8843 2.9179 2.9272 0.0218 0.0314 0.0189 0.0188 0.0194 0.0230 0.0237 0.0221 0.0224 0.0218 0.0214 0.0237 0.0222 0.0229 0.0212 0.0215 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 Nb O O O O O O Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H 2.970170 -1.382750 -1.482953 -1.338647 -1.338642 -1.380605 -1.254789 2.884465 2.963040 2.975700 2.962858 2.986550 2.975216 -1.271742 -0.880713 -1.346381 -1.347614 -1.348181 -1.247150 -1.331452 -1.331557 -1.337407 -1.271957 -1.338495 -1.331306 -1.331914 -1.248076 -1.280171 -1.338835 0.043340 2.244462 -1.073868 -0.736114 -1.131639 -1.132461 -1.075718 -1.079006 2.215025 2.253274 2.265153 2.253456 2.263466 2.265013 -1.093385 -1.058016 -1.201832 -1.204027 -1.203644 -1.057027 -1.119002 -1.103257 -1.118777 -1.093653 -1.132880 -1.119687 -1.102135 -1.058158 -1.109220 -1.131904 0.375562 2.326771 -1.225009 -0.802406 -1.185539 -1.187451 -1.220296 -0.996119 2.309441 2.292580 2.342459 2.290734 2.338043 2.342641 -1.030654 -1.049691 -1.208441 -1.210809 -1.205395 -0.991148 -1.162924 -1.166225 -1.179015 -1.030708 -1.202170 -1.163621 -1.169853 -0.991359 -1.044378 -1.199885 0.380425 -132.25304143 -39.90957405 -129.17347379 189.12807142 -141.55353532 -243.02680667 -504.33446746 223.81771233 -168.20687869 -82.26417702 -160.4909 250.7807 -47.3893 -234.5141 -89.3083 -280.9219 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 0 Jan31-2021 19:34:41 Nodes: 1 Procs: 1 Jan31-2021 19:34:42 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jan31-2021 19:34:43 Nodes: 1 Procs: 1 Jan31-2021 19:34:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan31-2021 19:34:45 Nodes: 2 Procs: 56 *** (NO TITLE) *** -8 -10.22696170 -10.28293411 -10.29774102 -10.28909879 -10.31837496 -10.31955197 -10.32106177 -10.32270639 -10.32308455 -10.32325810 -10.32345381 -10.32353968 -10.32359178 -10.32365253 -10.32367424 -10.32367150 -10.32367747 -10.32369093 GEOMETRY CONVERGED