ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 21:39:39 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 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 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 21:39:40 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 0 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 21:39:41 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 0 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 21:39:42 Phosphorus (TZP, 1s frozen) 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 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 0 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 21:39:42 Nodes: 1 Procs: 1 Mar18-2024 21:39:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 21:39:45 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2093.6151609999984 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1.271514 3.204552 1.903315 Rho 0.3190712E+03 3,-3 39 3 -3 -1.607184 -5.137356 0.326285 Rho 0.3193879E+03 3,-3 40 3 -3 -3.301460 -0.764551 -0.328604 Rho 0.1240644E+06 3,-3 41 3 -3 -0.016313 0.002413 -0.082602 Rho 0.2439632E+04 3,-3 42 3 +1 -2.561925 -0.220024 0.931977 Rho 0.2523866E-01 |GRAD(Rho)| 0.2634432E-13 GRAD(Rho)x -0.1465559E-13 GRAD(Rho)y -0.9377263E-14 GRAD(Rho)z -0.1978141E-13 Laplacian 0.9635079E-01 (-1/4)Del**2(Rho)) -0.2408770E-01 Diamond 0.1054525E-01 Metallicity 0.1553108E+01 Ellipticity -0.2122253E+01 Gb(Abramov) 0.2229360E-01 Vb(Abramov) -0.2049950E-01 Hb(Abramov) 0.1794098E-02 Ex_ueg -0.5467727E-02 Ec_ueg -0.1100738E-02 Delta_ex -0.5769415E-02 Delta_ec 0.1209512E-02 Delta_et -0.1079722E-01 Pxc 0.4967329E+01 Qxc -0.4770035E+01 3,+1 43 3 -1 -3.344810 -0.625332 0.847426 Rho 0.6028657E-01 |GRAD(Rho)| 0.1822980E-15 GRAD(Rho)x -0.9431818E-17 GRAD(Rho)y -0.2690579E-16 GRAD(Rho)z -0.1800546E-15 Laplacian 0.2400508E+00 (-1/4)Del**2(Rho)) -0.6001269E-01 Diamond 0.1589628E+00 Metallicity 0.2660793E+01 Ellipticity 0.9868215E-02 Gb(Abramov) 0.6662201E-01 Vb(Abramov) -0.7323134E-01 Hb(Abramov) -0.6609327E-02 Ex_ueg -0.1745872E-01 Ec_ueg -0.2990905E-02 Delta_ex -0.2078711E-01 Delta_ec 0.7264209E-02 Delta_et -0.8042983E-01 Pxc 0.5837271E+01 Qxc -0.2861580E+01 3,-1 44 3 -1 -4.168111 -1.083731 -0.284445 Rho 0.2341453E+00 |GRAD(Rho)| 0.1153116E-15 GRAD(Rho)x -0.2667137E-16 GRAD(Rho)y -0.1108055E-15 GRAD(Rho)z 0.1753697E-16 Laplacian 0.8482823E+00 (-1/4)Del**2(Rho)) -0.2120706E+00 Diamond 0.2926725E+01 Metallicity 0.7225730E+01 Ellipticity 0.2502240E-01 Gb(Abramov) 0.3967745E+00 Vb(Abramov) -0.5814784E+00 Hb(Abramov) -0.1847039E+00 Ex_ueg -0.1065857E+00 Ec_ueg -0.1403533E-01 Delta_ex -0.1019112E+00 Delta_ec 0.1901815E-01 Delta_et -0.2637993E+00 Pxc 0.7594099E+01 Qxc -0.5358627E+01 3,-1 45 3 -1 -2.321728 -0.205983 0.130629 Rho 0.5043732E-01 |GRAD(Rho)| 0.4133997E-14 GRAD(Rho)x -0.2457267E-14 GRAD(Rho)y -0.3154790E-14 GRAD(Rho)z -0.1048363E-14 Laplacian 0.1907335E+00 (-1/4)Del**2(Rho)) -0.4768338E-01 Diamond 0.9909660E-01 Metallicity 0.2487556E+01 Ellipticity 0.2193449E-01 Gb(Abramov) 0.5155810E-01 Vb(Abramov) -0.5543282E-01 Hb(Abramov) -0.3874718E-02 Ex_ueg -0.1376325E-01 Ec_ueg -0.2439062E-02 Delta_ex -0.1578778E-01 Delta_ec 0.5778350E-02 Delta_et -0.6109808E-01 Pxc 0.5642847E+01 Qxc -0.2732229E+01 3,-1 46 3 +1 -1.598750 -0.366626 -1.165641 Rho 0.7713118E-02 |GRAD(Rho)| 0.6505642E-14 GRAD(Rho)x 0.6244507E-14 GRAD(Rho)y -0.1364790E-14 GRAD(Rho)z -0.1211137E-14 Laplacian 0.2871370E-01 (-1/4)Del**2(Rho)) -0.7178424E-02 Diamond 0.8650469E-03 Metallicity 0.7226156E+00 Ellipticity -0.1991011E+01 Gb(Abramov) 0.5650156E-02 Vb(Abramov) -0.4121889E-02 Hb(Abramov) 0.1528268E-02 Ex_ueg -0.1125533E-02 Ec_ueg -0.2654750E-03 Delta_ex -0.1381767E-02 Delta_ec 0.5923851E-03 Delta_et -0.3779020E-02 Pxc 0.4239696E+01 Qxc -0.2332548E+01 3,+1 47 3 -1 -2.741979 2.302991 1.445758 Rho 0.1989203E+00 |GRAD(Rho)| 0.3597328E-15 GRAD(Rho)x -0.3082522E-16 GRAD(Rho)y 0.3539649E-15 GRAD(Rho)z -0.5627009E-16 Laplacian 0.7466065E+00 (-1/4)Del**2(Rho)) -0.1866516E+00 Diamond 0.2140204E+01 Metallicity 0.6256336E+01 Ellipticity 0.5588958E-01 Gb(Abramov) 0.3190603E+00 Vb(Abramov) -0.4514689E+00 Hb(Abramov) -0.1324087E+00 Ex_ueg -0.8576116E-01 Ec_ueg -0.1164580E-01 Delta_ex -0.8616299E-01 Delta_ec 0.1780551E-01 Delta_et -0.2453824E+00 Pxc 0.7364130E+01 Qxc -0.4839120E+01 3,-1 48 3 -1 -3.178202 3.310671 0.407859 Rho 0.2504310E+00 |GRAD(Rho)| 0.3722950E-15 GRAD(Rho)x -0.2743031E-16 GRAD(Rho)y 0.3614730E-15 GRAD(Rho)z -0.8478461E-16 Laplacian 0.9106977E+00 (-1/4)Del**2(Rho)) -0.2276744E+00 Diamond 0.3373521E+01 Metallicity 0.7528684E+01 Ellipticity 0.5159068E-02 Gb(Abramov) 0.4374644E+00 Vb(Abramov) -0.6472544E+00 Hb(Abramov) -0.2097900E+00 Ex_ueg -0.1165832E+00 Ec_ueg -0.1516316E-01 Delta_ex -0.1111797E+00 Delta_ec 0.1971403E-01 Delta_et -0.2727061E+00 Pxc 0.7688582E+01 Qxc -0.5639620E+01 3,-1 49 3 +1 -2.097214 1.123300 1.495022 Rho 0.2079798E-01 |GRAD(Rho)| 0.1803380E-14 GRAD(Rho)x 0.8010669E-15 GRAD(Rho)y -0.1105162E-14 GRAD(Rho)z 0.1178596E-14 Laplacian 0.7329010E-01 (-1/4)Del**2(Rho)) -0.1832253E-01 Diamond 0.6394609E-02 Metallicity 0.1478892E+01 Ellipticity -0.2393054E+01 Gb(Abramov) 0.1673119E-01 Vb(Abramov) -0.1513985E-01 Hb(Abramov) 0.1591337E-02 Ex_ueg -0.4224220E-02 Ec_ueg -0.8795698E-03 Delta_ex -0.4195558E-02 Delta_ec 0.9841126E-03 Delta_et -0.8390247E-02 Pxc 0.4802598E+01 Qxc -0.4263291E+01 3,+1 50 3 -1 -2.488711 1.231322 2.573477 Rho 0.9392807E-01 |GRAD(Rho)| 0.1594859E-15 GRAD(Rho)x -0.5095411E-16 GRAD(Rho)y 0.1478581E-15 GRAD(Rho)z -0.3126399E-16 Laplacian 0.3768950E+00 (-1/4)Del**2(Rho)) -0.9422374E-01 Diamond 0.4375780E+00 Metallicity 0.3548557E+01 Ellipticity 0.2288763E-01 Gb(Abramov) 0.1185422E+00 Vb(Abramov) -0.1428607E+00 Hb(Abramov) -0.2431848E-01 Ex_ueg -0.3153399E-01 Ec_ueg -0.4958728E-02 Delta_ex -0.3625486E-01 Delta_ec 0.1075282E-01 Delta_et -0.1319973E+00 Pxc 0.6359290E+01 Qxc -0.3371661E+01 3,-1 51 3 -1 -2.553141 0.320583 3.810338 Rho 0.2476892E+00 |GRAD(Rho)| 0.7691155E-15 GRAD(Rho)x 0.3438005E-15 GRAD(Rho)y -0.9870983E-16 GRAD(Rho)z -0.6808790E-15 Laplacian 0.8962886E+00 (-1/4)Del**2(Rho)) -0.2240722E+00 Diamond 0.3283550E+01 Metallicity 0.7510640E+01 Ellipticity 0.1034186E-01 Gb(Abramov) 0.4298690E+00 Vb(Abramov) -0.6356658E+00 Hb(Abramov) -0.2057968E+00 Ex_ueg -0.1148844E+00 Ec_ueg -0.1497226E-01 Delta_ex -0.1091411E+00 Delta_ec 0.1953191E-01 Delta_et -0.2704270E+00 Pxc 0.7673150E+01 Qxc -0.5587835E+01 3,-1 52 3 +3 0.005296 0.002577 1.941390 Rho 0.4272198E-02 |GRAD(Rho)| 0.8540580E-13 GRAD(Rho)x -0.2056543E-13 GRAD(Rho)y 0.6609351E-13 GRAD(Rho)z 0.5002861E-13 Laplacian 0.1744690E-01 (-1/4)Del**2(Rho)) -0.4361724E-02 Diamond 0.1073649E-03 Metallicity 0.4442703E+00 Ellipticity -0.2498566E-01 Gb(Abramov) 0.3230780E-02 Vb(Abramov) -0.2099836E-02 Hb(Abramov) 0.1130944E-02 Ex_ueg -0.5119807E-03 Ec_ueg -0.1157282E-03 Delta_ex -0.5875910E-03 Delta_ec 0.9548930E-04 Delta_et -0.6807587E-03 Pxc 0.4423991E+01 Qxc -0.6153475E+01 3,+3 53 3 +1 -2.563542 0.681424 0.093528 Rho 0.2694216E-01 |GRAD(Rho)| 0.1180058E-16 GRAD(Rho)x 0.5441049E-17 GRAD(Rho)y -0.7737770E-17 GRAD(Rho)z -0.7055182E-17 Laplacian 0.1074118E+00 (-1/4)Del**2(Rho)) -0.2685294E-01 Diamond 0.1661064E-01 Metallicity 0.1553396E+01 Ellipticity -0.6351220E+01 Gb(Abramov) 0.2485417E-01 Vb(Abramov) -0.2285539E-01 Hb(Abramov) 0.1998773E-02 Ex_ueg -0.5965246E-02 Ec_ueg -0.1186988E-02 Delta_ex -0.6917612E-02 Delta_ec 0.2004835E-02 Delta_et -0.1798965E-01 Pxc 0.5025533E+01 Qxc -0.3450464E+01 3,+1 54 3 -1 -2.009439 1.414104 0.528597 Rho 0.3687365E-01 |GRAD(Rho)| 0.4998904E-13 GRAD(Rho)x -0.1442179E-13 GRAD(Rho)y -0.4702478E-13 GRAD(Rho)z 0.8921134E-14 Laplacian 0.1388667E+00 (-1/4)Del**2(Rho)) -0.3471667E-01 Diamond 0.4437114E-01 Metallicity 0.2027101E+01 Ellipticity 0.7622440E-01 Gb(Abramov) 0.3487348E-01 Vb(Abramov) -0.3503028E-01 Hb(Abramov) -0.1568076E-03 Ex_ueg -0.9064417E-02 Ec_ueg -0.1703312E-02 Delta_ex -0.1045617E-01 Delta_ec 0.3896963E-02 Delta_et -0.3786880E-01 Pxc 0.5321643E+01 Qxc -0.2683159E+01 3,-1 55 3 +3 -0.538500 2.049335 1.481310 Rho 0.3877216E-02 |GRAD(Rho)| 0.1445265E-15 GRAD(Rho)x -0.1079827E-15 GRAD(Rho)y 0.1651375E-16 GRAD(Rho)z -0.9463052E-16 Laplacian 0.1588594E-01 (-1/4)Del**2(Rho)) -0.3971484E-02 Diamond 0.1715455E-03 Metallicity 0.4150817E+00 Ellipticity -0.7716451E+00 Gb(Abramov) 0.2922405E-02 Vb(Abramov) -0.1873325E-02 Hb(Abramov) 0.1049080E-02 Ex_ueg -0.4498610E-03 Ec_ueg -0.9891949E-04 Delta_ex -0.6331914E-03 Delta_ec 0.2868079E-03 Delta_et -0.1530823E-02 Pxc 0.4547749E+01 Qxc -0.2207720E+01 3,+3 56 3 +1 -0.550631 2.165423 1.545088 Rho 0.3882904E-02 |GRAD(Rho)| 0.9141165E-15 GRAD(Rho)x 0.3614977E-15 GRAD(Rho)y -0.6962907E-15 GRAD(Rho)z -0.4691563E-15 Laplacian 0.1585140E-01 (-1/4)Del**2(Rho)) -0.3962851E-02 Diamond 0.2042678E-03 Metallicity 0.4170036E+00 Ellipticity -0.1226694E+01 Gb(Abramov) 0.2917321E-02 Vb(Abramov) -0.1871792E-02 Hb(Abramov) 0.1045530E-02 Ex_ueg -0.4507412E-03 Ec_ueg -0.9916097E-04 Delta_ex -0.6746313E-03 Delta_ec 0.3622643E-03 Delta_et -0.1879633E-02 Pxc 0.4545551E+01 Qxc -0.1862262E+01 3,+1 57 3 +1 -0.507018 1.650161 0.230180 Rho 0.1040051E-01 |GRAD(Rho)| 0.6089272E-16 GRAD(Rho)x -0.5114724E-16 GRAD(Rho)y -0.3175018E-16 GRAD(Rho)z -0.9154732E-17 Laplacian 0.4505831E-01 (-1/4)Del**2(Rho)) -0.1126458E-01 Diamond 0.1620404E-02 Metallicity 0.7578725E+00 Ellipticity -0.1438488E+01 Gb(Abramov) 0.8932570E-02 Vb(Abramov) -0.6600563E-02 Hb(Abramov) 0.2332007E-02 Ex_ueg -0.1676710E-02 Ec_ueg -0.3862438E-03 Delta_ex -0.2180890E-02 Delta_ec 0.6699048E-03 Delta_et -0.4779392E-02 Pxc 0.4341067E+01 Qxc -0.3255522E+01 3,+1 58 3 -1 0.154382 -0.562345 0.180747 Rho 0.1824802E+00 |GRAD(Rho)| 0.4451598E-15 GRAD(Rho)x -0.1851333E-15 GRAD(Rho)y 0.2994194E-15 GRAD(Rho)z -0.2724718E-15 Laplacian 0.5361412E+00 (-1/4)Del**2(Rho)) -0.1340353E+00 Diamond 0.1534459E+01 Metallicity 0.7545599E+01 Ellipticity 0.1377221E-01 Gb(Abramov) 0.2579196E+00 Vb(Abramov) -0.3818040E+00 Hb(Abramov) -0.1238843E+00 Ex_ueg -0.7644332E-01 Ec_ueg -0.1055422E-01 Delta_ex -0.6168020E-01 Delta_ec 0.1512269E-01 Delta_et -0.2128014E+00 Pxc 0.7242913E+01 Qxc -0.4078653E+01 3,-1 59 3 +1 -0.656396 -0.722138 1.640960 Rho 0.7791873E-02 |GRAD(Rho)| 0.1014535E-13 GRAD(Rho)x -0.7052193E-15 GRAD(Rho)y 0.4227006E-14 GRAD(Rho)z -0.9195823E-14 Laplacian 0.3228476E-01 (-1/4)Del**2(Rho)) -0.8071190E-02 Diamond 0.7714676E-03 Metallicity 0.6536601E+00 Ellipticity -0.1368154E+01 Gb(Abramov) 0.6260096E-02 Vb(Abramov) -0.4449002E-02 Hb(Abramov) 0.1811094E-02 Ex_ueg -0.1140882E-02 Ec_ueg -0.2689686E-03 Delta_ex -0.1446962E-02 Delta_ec 0.4691062E-03 Delta_et -0.3113360E-02 Pxc 0.4241693E+01 Qxc -0.3084509E+01 3,+1 60 3 +1 0.000476 0.002142 3.133719 Rho 0.1172598E-01 |GRAD(Rho)| 0.4039227E-16 GRAD(Rho)x 0.3708165E-16 GRAD(Rho)y -0.1590514E-16 GRAD(Rho)z -0.1874378E-17 Laplacian 0.5716248E-01 (-1/4)Del**2(Rho)) -0.1429062E-01 Diamond 0.2191422E-02 Metallicity 0.7295991E+00 Ellipticity -0.1249650E+01 Gb(Abramov) 0.1126482E-01 Vb(Abramov) -0.8239014E-02 Hb(Abramov) 0.3025803E-02 Ex_ueg -0.1967512E-02 Ec_ueg -0.4469343E-03 Delta_ex -0.2784487E-02 Delta_ec 0.7272418E-03 Delta_et -0.5433800E-02 Pxc 0.4402241E+01 Qxc -0.3828832E+01 3,+1 61 3 +1 -0.280489 0.939466 1.636469 Rho 0.7799364E-02 |GRAD(Rho)| 0.4508711E-15 GRAD(Rho)x 0.4019409E-15 GRAD(Rho)y 0.2005774E-16 GRAD(Rho)z -0.2032879E-15 Laplacian 0.3228706E-01 (-1/4)Del**2(Rho)) -0.8071766E-02 Diamond 0.7734636E-03 Metallicity 0.6546612E+00 Ellipticity -0.1370540E+01 Gb(Abramov) 0.6261889E-02 Vb(Abramov) -0.4452013E-02 Hb(Abramov) 0.1809877E-02 Ex_ueg -0.1142345E-02 Ec_ueg -0.2693011E-03 Delta_ex -0.1447890E-02 Delta_ec 0.4699934E-03 Delta_et -0.3119340E-02 Pxc 0.4241888E+01 Qxc -0.3080661E+01 3,+1 62 3 +1 1.062396 -1.142667 -1.218947 Rho 0.7819012E-02 |GRAD(Rho)| 0.3807386E-15 GRAD(Rho)x -0.1766504E-15 GRAD(Rho)y -0.2692040E-15 GRAD(Rho)z -0.2031888E-15 Laplacian 0.2938205E-01 (-1/4)Del**2(Rho)) -0.7345513E-02 Diamond 0.9655701E-03 Metallicity 0.7224107E+00 Ellipticity -0.2282565E+01 Gb(Abramov) 0.5781422E-02 Vb(Abramov) -0.4217330E-02 Hb(Abramov) 0.1564092E-02 Ex_ueg -0.1146184E-02 Ec_ueg -0.2701732E-03 Delta_ex -0.1451086E-02 Delta_ec 0.6645259E-03 Delta_et -0.4222246E-02 Pxc 0.4242404E+01 Qxc -0.2183641E+01 3,+1 63 3 -1 -0.029173 0.001783 -0.691501 Rho 0.2350749E+00 |GRAD(Rho)| 0.7447270E-14 GRAD(Rho)x 0.2014466E-15 GRAD(Rho)y 0.4347148E-15 GRAD(Rho)z 0.7431842E-14 Laplacian 0.1125754E+01 (-1/4)Del**2(Rho)) -0.2814386E+00 Diamond 0.3977478E+01 Metallicity 0.5480832E+01 Ellipticity 0.2152322E-02 Gb(Abramov) 0.4447120E+00 Vb(Abramov) -0.6079854E+00 Hb(Abramov) -0.1632734E+00 Ex_ueg -0.1071503E+00 Ec_ueg -0.1409932E-01 Delta_ex -0.1357954E+00 Delta_ec 0.2594117E-01 Delta_et -0.3630116E+00 Pxc 0.7599679E+01 Qxc -0.5234744E+01 3,-1 64 3 -1 1.327914 -1.894060 0.129884 Rho 0.5589338E-01 |GRAD(Rho)| 0.1004907E-12 GRAD(Rho)x 0.1597452E-14 GRAD(Rho)y -0.9554401E-13 GRAD(Rho)z -0.3109939E-13 Laplacian 0.2113443E+00 (-1/4)Del**2(Rho)) -0.5283607E-01 Diamond 0.1235365E+00 Metallicity 0.2664137E+01 Ellipticity 0.2053777E-01 Gb(Abramov) 0.5868447E-01 Vb(Abramov) -0.6453287E-01 Hb(Abramov) -0.5848400E-02 Ex_ueg -0.1578334E-01 Ec_ueg -0.2743138E-02 Delta_ex -0.1785160E-01 Delta_ec 0.6217488E-02 Delta_et -0.6745106E-01 Pxc 0.5753754E+01 Qxc -0.2871191E+01 3,-1 65 3 +1 1.411674 -2.075135 0.991076 Rho 0.2749049E-01 |GRAD(Rho)| 0.6673893E-16 GRAD(Rho)x 0.5890069E-16 GRAD(Rho)y -0.2745143E-16 GRAD(Rho)z 0.1520565E-16 Laplacian 0.1076875E+00 (-1/4)Del**2(Rho)) -0.2692187E-01 Diamond 0.1514691E-01 Metallicity 0.1602330E+01 Ellipticity -0.3116486E+01 Gb(Abramov) 0.2513754E-01 Vb(Abramov) -0.2335320E-01 Hb(Abramov) 0.1784335E-02 Ex_ueg -0.6127666E-02 Ec_ueg -0.1214906E-02 Delta_ex -0.6783542E-02 Delta_ec 0.1672719E-02 Delta_et -0.1513457E-01 Pxc 0.5043737E+01 Qxc -0.4055399E+01 3,+1 66 3 -1 0.616944 -1.666802 1.727020 Rho 0.3708141E-01 |GRAD(Rho)| 0.5678522E-16 GRAD(Rho)x 0.1297390E-16 GRAD(Rho)y -0.1110344E-16 GRAD(Rho)z 0.5415675E-16 Laplacian 0.1407090E+00 (-1/4)Del**2(Rho)) -0.3517726E-01 Diamond 0.4522351E-01 Metallicity 0.2019381E+01 Ellipticity 0.1440426E+00 Gb(Abramov) 0.3529088E-01 Vb(Abramov) -0.3540451E-01 Hb(Abramov) -0.1136287E-03 Ex_ueg -0.9132578E-02 Ec_ueg -0.1714336E-02 Delta_ex -0.1060453E-01 Delta_ec 0.3939188E-02 Delta_et -0.3833622E-01 Pxc 0.5327182E+01 Qxc -0.2692059E+01 3,-1 67 3 -1 1.055461 -1.083450 -1.574714 Rho 0.8080315E-02 |GRAD(Rho)| 0.1086491E-14 GRAD(Rho)x 0.9763410E-16 GRAD(Rho)y -0.2508217E-15 GRAD(Rho)z 0.1052625E-14 Laplacian 0.3083048E-01 (-1/4)Del**2(Rho)) -0.7707620E-02 Diamond 0.1607693E-02 Metallicity 0.7272438E+00 Ellipticity 0.9768424E+00 Gb(Abramov) 0.6072633E-02 Vb(Abramov) -0.4437646E-02 Hb(Abramov) 0.1634987E-02 Ex_ueg -0.1197538E-02 Ec_ueg -0.2817883E-03 Delta_ex -0.1802554E-02 Delta_ec 0.1176717E-02 Delta_et -0.7300027E-02 Pxc 0.4249781E+01 Qxc -0.1531850E+01 3,-1 68 3 +1 0.953299 -0.205162 1.633428 Rho 0.7670836E-02 |GRAD(Rho)| 0.3060479E-17 GRAD(Rho)x 0.1626303E-17 GRAD(Rho)y -0.1240056E-17 GRAD(Rho)z -0.2276825E-17 Laplacian 0.3167085E-01 (-1/4)Del**2(Rho)) -0.7917713E-02 Diamond 0.7433263E-03 Metallicity 0.6491693E+00 Ellipticity -0.1369237E+01 Gb(Abramov) 0.6135131E-02 Vb(Abramov) -0.4352550E-02 Hb(Abramov) 0.1782582E-02 Ex_ueg -0.1117314E-02 Ec_ueg -0.2636005E-03 Delta_ex -0.1415218E-02 Delta_ec 0.4625044E-03 Delta_et -0.3055147E-02 Pxc 0.4238665E+01 Qxc -0.3059902E+01 3,+1 69 3 -1 1.186270 -1.055780 3.071243 Rho 0.1735729E+00 |GRAD(Rho)| 0.5136938E-11 GRAD(Rho)x 0.1775331E-11 GRAD(Rho)y 0.4789762E-11 GRAD(Rho)z 0.5426933E-12 Laplacian 0.7220519E+00 (-1/4)Del**2(Rho)) -0.1805130E+00 Diamond 0.1740926E+01 Metallicity 0.5154435E+01 Ellipticity 0.2406152E-01 Gb(Abramov) 0.2754157E+00 Vb(Abramov) -0.3703185E+00 Hb(Abramov) -0.9490275E-01 Ex_ueg -0.7150902E-01 Ec_ueg -0.9969226E-02 Delta_ex -0.8038009E-01 Delta_ec 0.1761414E-01 Delta_et -0.2387207E+00 Pxc 0.7172976E+01 Qxc -0.4563384E+01 3,-1 70 3 +1 1.685407 -0.390207 0.242079 Rho 0.1004373E-01 |GRAD(Rho)| 0.4263371E-16 GRAD(Rho)x 0.3754558E-16 GRAD(Rho)y -0.1933607E-16 GRAD(Rho)z -0.5837751E-17 Laplacian 0.4361991E-01 (-1/4)Del**2(Rho)) -0.1090498E-01 Diamond 0.1494218E-02 Metallicity 0.7386185E+00 Ellipticity -0.1422265E+01 Gb(Abramov) 0.8612421E-02 Vb(Abramov) -0.6319865E-02 Hb(Abramov) 0.2292556E-02 Ex_ueg -0.1600461E-02 Ec_ueg -0.3700310E-03 Delta_ex -0.2092048E-02 Delta_ec 0.6475634E-03 Delta_et -0.4579300E-02 Pxc 0.4325208E+01 Qxc -0.3230646E+01 3,+1 71 3 +3 2.005183 -0.524776 1.459141 Rho 0.3866572E-02 |GRAD(Rho)| 0.1207873E-16 GRAD(Rho)x -0.1146205E-16 GRAD(Rho)y -0.2435220E-18 GRAD(Rho)z -0.3802331E-17 Laplacian 0.1591408E-01 (-1/4)Del**2(Rho)) -0.3978520E-02 Diamond 0.1590403E-03 Metallicity 0.4124536E+00 Ellipticity -0.6191562E+00 Gb(Abramov) 0.2925839E-02 Vb(Abramov) -0.1873158E-02 Hb(Abramov) 0.1052681E-02 Ex_ueg -0.4482151E-03 Ec_ueg -0.9846767E-04 Delta_ex -0.6180032E-03 Delta_ec 0.2588818E-03 Delta_et -0.1401159E-02 Pxc 0.4551901E+01 Qxc -0.2387202E+01 3,+3 72 3 -1 1.530095 -2.359782 2.379423 Rho 0.1945285E+00 |GRAD(Rho)| 0.3612303E-15 GRAD(Rho)x 0.1417052E-15 GRAD(Rho)y -0.3093771E-15 GRAD(Rho)z -0.1212138E-15 Laplacian 0.7373884E+00 (-1/4)Del**2(Rho)) -0.1843471E+00 Diamond 0.2037100E+01 Metallicity 0.6103172E+01 Ellipticity 0.5113156E-01 Gb(Abramov) 0.3104151E+00 Vb(Abramov) -0.4364831E+00 Hb(Abramov) -0.1260680E+00 Ex_ueg -0.8324588E-01 Ec_ueg -0.1135270E-01 Delta_ex -0.8447194E-01 Delta_ec 0.1743127E-01 Delta_et -0.2388855E+00 Pxc 0.7332694E+01 Qxc -0.4845999E+01 3,-1 73 3 -1 0.394566 1.482334 -1.575117 Rho 0.8086198E-02 |GRAD(Rho)| 0.2430051E-13 GRAD(Rho)x -0.3246590E-14 GRAD(Rho)y -0.2126745E-13 GRAD(Rho)z -0.1129913E-13 Laplacian 0.3084147E-01 (-1/4)Del**2(Rho)) -0.7710366E-02 Diamond 0.1599751E-02 Metallicity 0.7278671E+00 Ellipticity 0.1022639E+01 Gb(Abramov) 0.6075598E-02 Vb(Abramov) -0.4440829E-02 Hb(Abramov) 0.1634768E-02 Ex_ueg -0.1198701E-02 Ec_ueg -0.2820501E-03 Delta_ex -0.1798514E-02 Delta_ec 0.1168323E-02 Delta_et -0.7252240E-02 Pxc 0.4249957E+01 Qxc -0.1539398E+01 3,-1 74 3 +1 2.189018 -0.611664 1.571183 Rho 0.3896513E-02 |GRAD(Rho)| 0.6976851E-15 GRAD(Rho)x -0.2936367E-15 GRAD(Rho)y 0.5730229E-15 GRAD(Rho)z -0.2686761E-15 Laplacian 0.1594846E-01 (-1/4)Del**2(Rho)) -0.3987114E-02 Diamond 0.2179149E-03 Metallicity 0.4168898E+00 Ellipticity -0.1381225E+01 Gb(Abramov) 0.2935108E-02 Vb(Abramov) -0.1883101E-02 Hb(Abramov) 0.1052007E-02 Ex_ueg -0.4528487E-03 Ec_ueg -0.9973876E-04 Delta_ex -0.6940485E-03 Delta_ec 0.3908991E-03 Delta_et -0.2015264E-02 Pxc 0.4540348E+01 Qxc -0.1775518E+01 3,+1 75 3 +1 0.412453 -2.619454 0.175894 Rho 0.2738620E-01 |GRAD(Rho)| 0.4420955E-12 GRAD(Rho)x -0.2095437E-12 GRAD(Rho)y 0.3317219E-12 GRAD(Rho)z 0.2037167E-12 Laplacian 0.1075050E+00 (-1/4)Del**2(Rho)) -0.2687625E-01 Diamond 0.1626090E-01 Metallicity 0.1594915E+01 Ellipticity -0.5222009E+01 Gb(Abramov) 0.2506172E-01 Vb(Abramov) -0.2324719E-01 Hb(Abramov) 0.1814528E-02 Ex_ueg -0.6096690E-02 Ec_ueg -0.1209590E-02 Delta_ex -0.6882262E-02 Delta_ec 0.1879164E-02 Delta_et -0.1694990E-01 Pxc 0.5040294E+01 Qxc -0.3662406E+01 3,+1 76 3 -1 2.755790 -1.547200 -0.087365 Rho 0.1227356E+00 |GRAD(Rho)| 0.1055968E-14 GRAD(Rho)x 0.3942972E-15 GRAD(Rho)y 0.9174383E-15 GRAD(Rho)z 0.3433736E-15 Laplacian 0.5254476E+00 (-1/4)Del**2(Rho)) -0.1313619E+00 Diamond 0.8578915E+00 Metallicity 0.3975282E+01 Ellipticity 0.2485783E-01 Gb(Abramov) 0.1746080E+00 Vb(Abramov) -0.2178542E+00 Hb(Abramov) -0.4324613E-01 Ex_ueg -0.4504837E-01 Ec_ueg -0.6721795E-02 Delta_ex -0.5402368E-01 Delta_ec 0.1448488E-01 Delta_et -0.1877392E+00 Pxc 0.6701836E+01 Qxc -0.3729661E+01 3,-1 77 3 -1 3.341521 0.090661 0.290030 Rho 0.1686509E+00 |GRAD(Rho)| 0.5650405E-15 GRAD(Rho)x 0.2758210E-15 GRAD(Rho)y 0.2279535E-15 GRAD(Rho)z 0.4372994E-15 Laplacian 0.7236942E+00 (-1/4)Del**2(Rho)) -0.1809235E+00 Diamond 0.1668744E+01 Metallicity 0.4901991E+01 Ellipticity 0.2743458E-01 Gb(Abramov) 0.2684300E+00 Vb(Abramov) -0.3559364E+00 Hb(Abramov) -0.8750642E-01 Ex_ueg -0.6881819E-01 Ec_ueg -0.9647943E-02 Delta_ex -0.7984131E-01 Delta_ec 0.1752933E-01 Delta_et -0.2360880E+00 Pxc 0.7132940E+01 Qxc -0.4554726E+01 3,-1 78 3 -1 -3.467984 0.295849 -0.332530 Rho 0.1018869E+00 |GRAD(Rho)| 0.1883401E-13 GRAD(Rho)x -0.2704407E-15 GRAD(Rho)y -0.1866150E-13 GRAD(Rho)z -0.2528881E-14 Laplacian 0.3948942E+00 (-1/4)Del**2(Rho)) -0.9872356E-01 Diamond 0.5082273E+00 Metallicity 0.3878494E+01 Ellipticity 0.2127902E-01 Gb(Abramov) 0.1296322E+00 Vb(Abramov) -0.1605407E+00 Hb(Abramov) -0.3090859E-01 Ex_ueg -0.3514603E-01 Ec_ueg -0.5439496E-02 Delta_ex -0.3874983E-01 Delta_ec 0.1114158E-01 Delta_et -0.1391340E+00 Pxc 0.6461266E+01 Qxc -0.3477947E+01 3,-1 79 3 -1 -1.760043 0.300078 1.740845 Rho 0.3872404E-01 |GRAD(Rho)| 0.2429361E-16 GRAD(Rho)x -0.2394657E-16 GRAD(Rho)y -0.6101086E-18 GRAD(Rho)z -0.4045853E-17 Laplacian 0.1483235E+00 (-1/4)Del**2(Rho)) -0.3708088E-01 Diamond 0.5112166E-01 Metallicity 0.2059227E+01 Ellipticity 0.1151017E+00 Gb(Abramov) 0.3744691E-01 Vb(Abramov) -0.3781294E-01 Hb(Abramov) -0.3660330E-03 Ex_ueg -0.9675927E-02 Ec_ueg -0.1801787E-02 Delta_ex -0.1133378E-01 Delta_ec 0.4211109E-02 Delta_et -0.4146603E-01 Pxc 0.5370185E+01 Qxc -0.2691400E+01 3,-1 80 3 -1 -1.581803 -2.941442 0.268396 Rho 0.1706637E+00 |GRAD(Rho)| 0.1454977E-14 GRAD(Rho)x 0.5959046E-15 GRAD(Rho)y -0.1298197E-14 GRAD(Rho)z 0.2766613E-15 Laplacian 0.7252901E+00 (-1/4)Del**2(Rho)) -0.1813225E+00 Diamond 0.1695263E+01 Metallicity 0.4988884E+01 Ellipticity 0.2753156E-01 Gb(Abramov) 0.2716479E+00 Vb(Abramov) -0.3619732E+00 Hb(Abramov) -0.9032534E-01 Ex_ueg -0.6991548E-01 Ec_ueg -0.9779160E-02 Delta_ex -0.8024589E-01 Delta_ec 0.1749646E-01 Delta_et -0.2359093E+00 Pxc 0.7149436E+01 Qxc -0.4586408E+01 3,-1 81 3 -1 -0.217487 -2.451352 0.514272 Rho 0.3532338E-01 |GRAD(Rho)| 0.6007358E-16 GRAD(Rho)x 0.2641991E-16 GRAD(Rho)y 0.5367987E-16 GRAD(Rho)z 0.5412536E-17 Laplacian 0.1323762E+00 (-1/4)Del**2(Rho)) -0.3309406E-01 Diamond 0.3963517E-01 Metallicity 0.1979583E+01 Ellipticity 0.9324134E-01 Gb(Abramov) 0.3298144E-01 Vb(Abramov) -0.3286883E-01 Hb(Abramov) 0.1126146E-03 Ex_ueg -0.8559889E-02 Ec_ueg -0.1621323E-02 Delta_ex -0.9843580E-02 Delta_ec 0.3683978E-02 Delta_et -0.3538649E-01 Pxc 0.5279570E+01 Qxc -0.2671997E+01 3,-1 82 3 +1 0.072662 -2.372148 1.478934 Rho 0.2010750E-01 |GRAD(Rho)| 0.5006765E-12 GRAD(Rho)x -0.3053468E-13 GRAD(Rho)y -0.4011215E-12 GRAD(Rho)z 0.2980707E-12 Laplacian 0.7038922E-01 (-1/4)Del**2(Rho)) -0.1759730E-01 Diamond 0.5842418E-02 Metallicity 0.1455583E+01 Ellipticity -0.2352126E+01 Gb(Abramov) 0.1600059E-01 Vb(Abramov) -0.1440388E-01 Hb(Abramov) 0.1596710E-02 Ex_ueg -0.4038274E-02 Ec_ueg -0.8456885E-03 Delta_ex -0.3989766E-02 Delta_ec 0.9401423E-03 Delta_et -0.7955395E-02 Pxc 0.4775132E+01 Qxc -0.4243790E+01 3,+1 83 3 -1 -1.266435 -4.427587 0.406130 Rho 0.2507506E+00 |GRAD(Rho)| 0.1477535E-14 GRAD(Rho)x 0.1042786E-14 GRAD(Rho)y 0.1025222E-14 GRAD(Rho)z 0.2112568E-15 Laplacian 0.9091320E+00 (-1/4)Del**2(Rho)) -0.2272830E+00 Diamond 0.3374855E+01 Metallicity 0.7557699E+01 Ellipticity 0.6127278E-02 Gb(Abramov) 0.4378114E+00 Vb(Abramov) -0.6483399E+00 Hb(Abramov) -0.2105284E+00 Ex_ueg -0.1167816E+00 Ec_ueg -0.1518544E-01 Delta_ex -0.1110356E+00 Delta_ec 0.1969007E-01 Delta_et -0.2724635E+00 Pxc 0.7690368E+01 Qxc -0.5639167E+01 3,-1 84 3 -1 0.169838 -2.765010 2.570913 Rho 0.9291866E-01 |GRAD(Rho)| 0.7320395E-13 GRAD(Rho)x -0.3183681E-13 GRAD(Rho)y -0.4325120E-15 GRAD(Rho)z -0.6591698E-13 Laplacian 0.3732785E+00 (-1/4)Del**2(Rho)) -0.9331963E-01 Diamond 0.4271774E+00 Metallicity 0.3518993E+01 Ellipticity 0.2368666E-01 Gb(Abramov) 0.1169449E+00 Vb(Abramov) -0.1405702E+00 Hb(Abramov) -0.2362531E-01 Ex_ueg -0.3108296E-01 Ec_ueg -0.4898124E-02 Delta_ex -0.3580680E-01 Delta_ec 0.1065482E-01 Delta_et -0.1304797E+00 Pxc 0.6345889E+01 Qxc -0.3360622E+01 3,-1 85 3 -1 -0.625687 -3.532461 1.443025 Rho 0.1996294E+00 |GRAD(Rho)| 0.1682336E-15 GRAD(Rho)x -0.8918918E-16 GRAD(Rho)y -0.1416070E-15 GRAD(Rho)z -0.1718460E-16 Laplacian 0.7501750E+00 (-1/4)Del**2(Rho)) -0.1875437E+00 Diamond 0.2157966E+01 Metallicity 0.6263610E+01 Ellipticity 0.5530165E-01 Gb(Abramov) 0.3208126E+00 Vb(Abramov) -0.4540815E+00 Hb(Abramov) -0.1332689E+00 Ex_ueg -0.8616899E-01 Ec_ueg -0.1169322E-01 Delta_ex -0.8664178E-01 Delta_ec 0.1785293E-01 Delta_et -0.2460435E+00 Pxc 0.7369143E+01 Qxc -0.4853085E+01 3,-1 86 3 -1 1.480766 -3.153080 -0.312785 Rho 0.1133621E+00 |GRAD(Rho)| 0.1719028E-15 GRAD(Rho)x -0.6267366E-16 GRAD(Rho)y -0.1598521E-15 GRAD(Rho)z -0.8359950E-17 Laplacian 0.4459963E+00 (-1/4)Del**2(Rho)) -0.1114991E+00 Diamond 0.6584700E+00 Metallicity 0.4102624E+01 Ellipticity 0.1989483E-01 Gb(Abramov) 0.1505725E+00 Vb(Abramov) -0.1896459E+00 Hb(Abramov) -0.3907343E-01 Ex_ueg -0.4052057E-01 Ec_ueg -0.6141357E-02 Delta_ex -0.4495468E-01 Delta_ec 0.1243385E-01 Delta_et -0.1587044E+00 Pxc 0.6597982E+01 Qxc -0.3615507E+01 3,-1 87 3 -1 1.136192 1.375110 1.723183 Rho 0.3590244E-01 |GRAD(Rho)| 0.2671934E-14 GRAD(Rho)x 0.1475192E-14 GRAD(Rho)y 0.3458608E-15 GRAD(Rho)z -0.2200778E-14 Laplacian 0.1353611E+00 (-1/4)Del**2(Rho)) -0.3384027E-01 Diamond 0.4139760E-01 Metallicity 0.1989112E+01 Ellipticity 0.1599081E+00 Gb(Abramov) 0.3377886E-01 Vb(Abramov) -0.3371745E-01 Hb(Abramov) 0.6140648E-04 Ex_ueg -0.8747494E-02 Ec_ueg -0.1651891E-02 Delta_ex -0.1010384E-01 Delta_ec 0.3762080E-02 Delta_et -0.3629487E-01 Pxc 0.5295441E+01 Qxc -0.2685706E+01 3,-1 88 3 -1 1.550127 2.055214 3.808456 Rho 0.2484597E+00 |GRAD(Rho)| 0.3871918E-12 GRAD(Rho)x -0.1046399E-12 GRAD(Rho)y -0.1352427E-12 GRAD(Rho)z -0.3473865E-12 Laplacian 0.8941840E+00 (-1/4)Del**2(Rho)) -0.2235460E+00 Diamond 0.3291500E+01 Metallicity 0.7567389E+01 Ellipticity 0.9143664E-02 Gb(Abramov) 0.4309739E+00 Vb(Abramov) -0.6384019E+00 Hb(Abramov) -0.2074279E+00 Ex_ueg -0.1153612E+00 Ec_ueg -0.1502586E-01 Delta_ex -0.1089908E+00 Delta_ec 0.1949851E-01 Delta_et -0.2701263E+00 Pxc 0.7677505E+01 Qxc -0.5589698E+01 3,-1 89 3 +1 1.097577 2.257837 0.997946 Rho 0.2732843E-01 |GRAD(Rho)| 0.3550902E-16 GRAD(Rho)x 0.1128498E-16 GRAD(Rho)y 0.2418642E-17 GRAD(Rho)z 0.3358109E-16 Laplacian 0.1073656E+00 (-1/4)Del**2(Rho)) -0.2684139E-01 Diamond 0.1523351E-01 Metallicity 0.1591375E+01 Ellipticity -0.3289472E+01 Gb(Abramov) 0.2501338E-01 Vb(Abramov) -0.2318537E-01 Hb(Abramov) 0.1828012E-02 Ex_ueg -0.6079547E-02 Ec_ueg -0.1206646E-02 Delta_ex -0.6776949E-02 Delta_ec 0.1711564E-02 Delta_et -0.1545682E-01 Pxc 0.5038383E+01 Qxc -0.3959506E+01 3,+1 90 3 -1 1.283092 2.509190 2.382151 Rho 0.1957829E+00 |GRAD(Rho)| 0.8732707E-15 GRAD(Rho)x 0.5827841E-16 GRAD(Rho)y 0.6433656E-15 GRAD(Rho)z -0.5876105E-15 Laplacian 0.7400544E+00 (-1/4)Del**2(Rho)) -0.1850136E+00 Diamond 0.2061401E+01 Metallicity 0.6146682E+01 Ellipticity 0.5033211E-01 Gb(Abramov) 0.3128790E+00 Vb(Abramov) -0.4407445E+00 Hb(Abramov) -0.1278654E+00 Ex_ueg -0.8396238E-01 Ec_ueg -0.1143630E-01 Delta_ex -0.8492368E-01 Delta_ec 0.1747736E-01 Delta_et -0.2396968E+00 Pxc 0.7341741E+01 Qxc -0.4859067E+01 3,-1 91 3 -1 0.982456 2.096944 0.121072 Rho 0.5713676E-01 |GRAD(Rho)| 0.4151419E-15 GRAD(Rho)x -0.1289013E-16 GRAD(Rho)y 0.3835594E-15 GRAD(Rho)z -0.1582999E-15 Laplacian 0.2162070E+00 (-1/4)Del**2(Rho)) -0.5405176E-01 Diamond 0.1302130E+00 Metallicity 0.2701486E+01 Ellipticity 0.2182118E-01 Gb(Abramov) 0.6037119E-01 Vb(Abramov) -0.6669061E-01 Hb(Abramov) -0.6319425E-02 Ex_ueg -0.1625321E-01 Ec_ueg -0.2813007E-02 Delta_ex -0.1836479E-01 Delta_ec 0.6359208E-02 Delta_et -0.6937635E-01 Pxc 0.5777879E+01 Qxc -0.2887906E+01 3,-1 92 3 -1 2.311683 1.533632 2.576522 Rho 0.9217447E-01 |GRAD(Rho)| 0.1231229E-14 GRAD(Rho)x 0.1130172E-14 GRAD(Rho)y -0.2358004E-15 GRAD(Rho)z -0.4278228E-15 Laplacian 0.3709849E+00 (-1/4)Del**2(Rho)) -0.9274622E-01 Diamond 0.4202980E+00 Metallicity 0.3493612E+01 Ellipticity 0.2495578E-01 Gb(Abramov) 0.1158340E+00 Vb(Abramov) -0.1389219E+00 Hb(Abramov) -0.2308782E-01 Ex_ueg -0.3075147E-01 Ec_ueg -0.4853500E-02 Delta_ex -0.3551817E-01 Delta_ec 0.1060254E-01 Delta_et -0.1296163E+00 Pxc 0.6335938E+01 Qxc -0.3349967E+01 3,-1 93 3 -1 3.194346 1.847385 0.057222 Rho 0.1788096E+00 |GRAD(Rho)| 0.5499000E-14 GRAD(Rho)x 0.2078795E-14 GRAD(Rho)y -0.4439754E-14 GRAD(Rho)z 0.2491226E-14 Laplacian 0.6943666E+00 (-1/4)Del**2(Rho)) -0.1735916E+00 Diamond 0.1743816E+01 Metallicity 0.5632168E+01 Ellipticity 0.5479270E-01 Gb(Abramov) 0.2786773E+00 Vb(Abramov) -0.3837630E+00 Hb(Abramov) -0.1050857E+00 Ex_ueg -0.7439996E-01 Ec_ueg -0.1031260E-01 Delta_ex -0.7794653E-01 Delta_ec 0.1693135E-01 Delta_et -0.2305769E+00 Pxc 0.7214475E+01 Qxc -0.4603680E+01 3,-1 94 3 +1 0.442843 1.513900 -1.228540 Rho 0.7845939E-02 |GRAD(Rho)| 0.9373739E-13 GRAD(Rho)x -0.6416810E-14 GRAD(Rho)y 0.3384340E-13 GRAD(Rho)z 0.8717883E-13 Laplacian 0.2945103E-01 (-1/4)Del**2(Rho)) -0.7362758E-02 Diamond 0.9743493E-03 Metallicity 0.7248601E+00 Ellipticity -0.2318301E+01 Gb(Abramov) 0.5798000E-02 Vb(Abramov) -0.4233242E-02 Hb(Abramov) 0.1564758E-02 Ex_ueg -0.1151450E-02 Ec_ueg -0.2713687E-03 Delta_ex -0.1456644E-02 Delta_ec 0.6679039E-03 Delta_et -0.4246919E-02 Pxc 0.4243119E+01 Qxc -0.2180919E+01 3,+1 95 3 -1 -1.736566 2.835684 0.276197 Rho 0.1672652E+00 |GRAD(Rho)| 0.1622281E-13 GRAD(Rho)x -0.3063305E-14 GRAD(Rho)y 0.7788881E-14 GRAD(Rho)z 0.1389709E-13 Laplacian 0.7172698E+00 (-1/4)Del**2(Rho)) -0.1793175E+00 Diamond 0.1638150E+01 Metallicity 0.4878355E+01 Ellipticity 0.2712793E-01 Gb(Abramov) 0.2653407E+00 Vb(Abramov) -0.3513639E+00 Hb(Abramov) -0.8602323E-01 Ex_ueg -0.6806533E-01 Ec_ueg -0.9557749E-02 Delta_ex -0.7897385E-01 Delta_ec 0.1741902E-01 Delta_et -0.2344041E+00 Pxc 0.7121482E+01 Qxc -0.4533772E+01 3,-1 96 3 -1 -1.532398 -0.395357 -1.603028 Rho 0.8194174E-02 |GRAD(Rho)| 0.7284329E-13 GRAD(Rho)x 0.6168382E-13 GRAD(Rho)y 0.1320273E-13 GRAD(Rho)z -0.3642718E-13 Laplacian 0.3148031E-01 (-1/4)Del**2(Rho)) -0.7870077E-02 Diamond 0.1726846E-02 Metallicity 0.7290369E+00 Ellipticity 0.7039325E+00 Gb(Abramov) 0.6202981E-02 Vb(Abramov) -0.4535885E-02 Hb(Abramov) 0.1667096E-02 Ex_ueg -0.1220090E-02 Ec_ueg -0.2868591E-03 Delta_ex -0.1871515E-02 Delta_ec 0.1247886E-02 Delta_et -0.7760374E-02 Pxc 0.4253274E+01 Qxc -0.1499748E+01 3,-1 97 3 -1 -0.583507 0.143228 0.191930 Rho 0.1830979E+00 |GRAD(Rho)| 0.5497054E-12 GRAD(Rho)x 0.4422284E-12 GRAD(Rho)y -0.1483386E-12 GRAD(Rho)z -0.2908707E-12 Laplacian 0.5401177E+00 (-1/4)Del**2(Rho)) -0.1350294E+00 Diamond 0.1549561E+01 Metallicity 0.7532351E+01 Ellipticity 0.1262592E-01 Gb(Abramov) 0.2595344E+00 Vb(Abramov) -0.3840394E+00 Hb(Abramov) -0.1245050E+00 Ex_ueg -0.7678852E-01 Ec_ueg -0.1059496E-01 Delta_ex -0.6216946E-01 Delta_ec 0.1518725E-01 Delta_et -0.2137233E+00 Pxc 0.7247648E+01 Qxc -0.4093530E+01 3,-1 98 3 -1 0.396626 0.427258 0.175953 Rho 0.1821951E+00 |GRAD(Rho)| 0.3033110E-13 GRAD(Rho)x -0.2101482E-13 GRAD(Rho)y -0.1837771E-13 GRAD(Rho)z -0.1185803E-13 Laplacian 0.5327454E+00 (-1/4)Del**2(Rho)) -0.1331863E+00 Diamond 0.1520053E+01 Metallicity 0.7573930E+01 Ellipticity 0.1690704E-01 Gb(Abramov) 0.2569149E+00 Vb(Abramov) -0.3806435E+00 Hb(Abramov) -0.1237286E+00 Ex_ueg -0.7628409E-01 Ec_ueg -0.1053542E-01 Delta_ex -0.6125207E-01 Delta_ec 0.1500761E-01 Delta_et -0.2110689E+00 Pxc 0.7240723E+01 Qxc -0.4081399E+01 3,-1 99 3 -1 0.323953 1.559030 3.072872 Rho 0.1759135E+00 |GRAD(Rho)| 0.1053955E-13 GRAD(Rho)x 0.3650238E-14 GRAD(Rho)y 0.8243657E-14 GRAD(Rho)z -0.5458944E-14 Laplacian 0.7306528E+00 (-1/4)Del**2(Rho)) -0.1826632E+00 Diamond 0.1787985E+01 Metallicity 0.5208757E+01 Ellipticity 0.2418548E-01 Gb(Abramov) 0.2803502E+00 Vb(Abramov) -0.3780371E+00 Hb(Abramov) -0.9768696E-01 Ex_ueg -0.7279764E-01 Ec_ueg -0.1012251E-01 Delta_ex -0.8159321E-01 Delta_ec 0.1772947E-01 Delta_et -0.2405456E+00 Pxc 0.7191662E+01 Qxc -0.4602124E+01 3,-1 100 3 -1 1.403365 0.670767 3.069881 Rho 0.1155501E+00 |GRAD(Rho)| 0.2760497E-15 GRAD(Rho)x -0.6970573E-16 GRAD(Rho)y -0.2670797E-15 GRAD(Rho)z 0.3603278E-17 Laplacian 0.4873057E+00 (-1/4)Del**2(Rho)) -0.1218264E+00 Diamond 0.7287414E+00 Metallicity 0.3876405E+01 Ellipticity 0.3358890E-01 Gb(Abramov) 0.1599257E+00 Vb(Abramov) -0.1980250E+00 Hb(Abramov) -0.3809928E-01 Ex_ueg -0.4156671E-01 Ec_ueg -0.6276292E-02 Delta_ex -0.4923488E-01 Delta_ec 0.1333868E-01 Delta_et -0.1705760E+00 Pxc 0.6622814E+01 Qxc -0.3691136E+01 3,-1 101 3 +1 2.015591 1.252646 1.479933 Rho 0.1969358E-01 |GRAD(Rho)| 0.3703418E-16 GRAD(Rho)x 0.1578997E-16 GRAD(Rho)y 0.2751761E-17 GRAD(Rho)z 0.3338615E-16 Laplacian 0.6850121E-01 (-1/4)Del**2(Rho)) -0.1712530E-01 Diamond 0.5480608E-02 Metallicity 0.1444739E+01 Ellipticity -0.2305164E+01 Gb(Abramov) 0.1554047E-01 Vb(Abramov) -0.1395563E-01 Hb(Abramov) 0.1584836E-02 Ex_ueg -0.3927817E-02 Ec_ueg -0.8254471E-03 Delta_ex -0.3854226E-02 Delta_ec 0.9031526E-03 Delta_et -0.7611331E-02 Pxc 0.4758412E+01 Qxc -0.4267525E+01 3,+1 102 3 -1 -3.186397 1.839204 0.039891 Rho 0.1815554E+00 |GRAD(Rho)| 0.2597359E-14 GRAD(Rho)x 0.1877730E-14 GRAD(Rho)y -0.1713148E-14 GRAD(Rho)z 0.5343490E-15 Laplacian 0.6992613E+00 (-1/4)Del**2(Rho)) -0.1748153E+00 Diamond 0.1791632E+01 Metallicity 0.5736614E+01 Ellipticity 0.5488137E-01 Gb(Abramov) 0.2836849E+00 Vb(Abramov) -0.3925544E+00 Hb(Abramov) -0.1088696E+00 Ex_ueg -0.7592718E-01 Ec_ueg -0.1049327E-01 Delta_ex -0.7882121E-01 Delta_ec 0.1702513E-01 Delta_et -0.2323585E+00 Pxc 0.7235798E+01 Qxc -0.4629698E+01 3,-1 103 3 -1 -2.826856 -0.152002 2.396417 Rho 0.2006977E+00 |GRAD(Rho)| 0.4302163E-15 GRAD(Rho)x -0.2669306E-15 GRAD(Rho)y -0.3127923E-16 GRAD(Rho)z 0.3359400E-15 Laplacian 0.7559896E+00 (-1/4)Del**2(Rho)) -0.1889974E+00 Diamond 0.2168155E+01 Metallicity 0.6270972E+01 Ellipticity 0.5130151E-01 Gb(Abramov) 0.3235312E+00 Vb(Abramov) -0.4580649E+00 Hb(Abramov) -0.1345338E+00 Ex_ueg -0.8678441E-01 Ec_ueg -0.1176472E-01 Delta_ex -0.8729337E-01 Delta_ec 0.1771757E-01 Delta_et -0.2434430E+00 Pxc 0.7376664E+01 Qxc -0.4926939E+01 3,-1 104 3 +1 -1.194211 -1.256632 0.221706 Rho 0.1007716E-01 |GRAD(Rho)| 0.9841694E-13 GRAD(Rho)x 0.9383875E-13 GRAD(Rho)y -0.2195122E-13 GRAD(Rho)z 0.1995813E-13 Laplacian 0.4328453E-01 (-1/4)Del**2(Rho)) -0.1082113E-01 Diamond 0.1509454E-02 Metallicity 0.7484754E+00 Ellipticity -0.1447959E+01 Gb(Abramov) 0.8563981E-02 Vb(Abramov) -0.6306828E-02 Hb(Abramov) 0.2257153E-02 Ex_ueg -0.1607568E-02 Ec_ueg -0.3715480E-03 Delta_ex -0.2085008E-02 Delta_ec 0.6555991E-03 Delta_et -0.4630623E-02 Pxc 0.4326677E+01 Qxc -0.3180310E+01 3,+1 105 3 +1 2.083258 1.645360 0.182179 Rho 0.2738374E-01 |GRAD(Rho)| 0.1765066E-16 GRAD(Rho)x -0.3076602E-17 GRAD(Rho)y -0.1636393E-16 GRAD(Rho)z 0.5856780E-17 Laplacian 0.1070558E+00 (-1/4)Del**2(Rho)) -0.2676395E-01 Diamond 0.1593794E-01 Metallicity 0.1601367E+01 Ellipticity -0.4704836E+01 Gb(Abramov) 0.2498578E-01 Vb(Abramov) -0.2320762E-01 Hb(Abramov) 0.1778165E-02 Ex_ueg -0.6095959E-02 Ec_ueg -0.1209465E-02 Delta_ex -0.6829003E-02 Delta_ec 0.1827860E-02 Delta_et -0.1649371E-01 Pxc 0.5040213E+01 Qxc -0.3736064E+01 3,+1 106 3 -1 2.235138 1.036464 0.513354 Rho 0.3478344E-01 |GRAD(Rho)| 0.1588333E-15 GRAD(Rho)x 0.1588068E-15 GRAD(Rho)y -0.2714702E-17 GRAD(Rho)z -0.1026834E-17 Laplacian 0.1302191E+00 (-1/4)Del**2(Rho)) -0.3255477E-01 Diamond 0.3809696E-01 Metallicity 0.1961369E+01 Ellipticity 0.1027967E+00 Gb(Abramov) 0.3234517E-01 Vb(Abramov) -0.3213556E-01 Hb(Abramov) 0.2096026E-03 Ex_ueg -0.8385875E-02 Ec_ueg -0.1592880E-02 Delta_ex -0.9640287E-02 Delta_ec 0.3613886E-02 Delta_et -0.3456909E-01 Pxc 0.5264598E+01 Qxc -0.2667568E+01 3,-1 107 3 -1 4.474892 1.106279 0.419571 Rho 0.2511514E+00 |GRAD(Rho)| 0.3359477E-13 GRAD(Rho)x 0.2281270E-13 GRAD(Rho)y -0.8960274E-14 GRAD(Rho)z -0.2297614E-13 Laplacian 0.9093429E+00 (-1/4)Del**2(Rho)) -0.2273357E+00 Diamond 0.3382457E+01 Metallicity 0.7576086E+01 Ellipticity 0.5368430E-02 Gb(Abramov) 0.4386097E+00 Vb(Abramov) -0.6498836E+00 Hb(Abramov) -0.2112739E+00 Ex_ueg -0.1170306E+00 Ec_ueg -0.1521338E-01 Delta_ex -0.1111095E+00 Delta_ec 0.1968793E-01 Delta_et -0.2724555E+00 Pxc 0.7692606E+01 Qxc -0.5643536E+01 3,-1 108 3 -1 -1.513356 -0.498991 3.073918 Rho 0.1715548E+00 |GRAD(Rho)| 0.2577671E-15 GRAD(Rho)x -0.1276377E-15 GRAD(Rho)y 0.1945601E-15 GRAD(Rho)z 0.1109003E-15 Laplacian 0.7134783E+00 (-1/4)Del**2(Rho)) -0.1783696E+00 Diamond 0.1697788E+01 Metallicity 0.5115686E+01 Ellipticity 0.2336506E-01 Gb(Abramov) 0.2709935E+00 Vb(Abramov) -0.3636174E+00 Hb(Abramov) -0.9262394E-01 Ex_ueg -0.7040264E-01 Ec_ueg -0.9837326E-02 Delta_ex -0.7920607E-01 Delta_ec 0.1748064E-01 Delta_et -0.2366624E+00 Pxc 0.7156684E+01 Qxc -0.4531075E+01 3,-1 109 3 -1 -0.025695 3.152120 -0.101184 Rho 0.1235950E+00 |GRAD(Rho)| 0.1153733E-13 GRAD(Rho)x 0.6607426E-14 GRAD(Rho)y 0.9376889E-14 GRAD(Rho)z -0.1235299E-14 Laplacian 0.5287145E+00 (-1/4)Del**2(Rho)) -0.1321786E+00 Diamond 0.8699503E+00 Metallicity 0.3996933E+01 Ellipticity 0.2375794E-01 Gb(Abramov) 0.1761706E+00 Vb(Abramov) -0.2201626E+00 Hb(Abramov) -0.4399198E-01 Ex_ueg -0.4546945E-01 Ec_ueg -0.6775320E-02 Delta_ex -0.5444265E-01 Delta_ec 0.1453880E-01 Delta_et -0.1886503E+00 Pxc 0.6711040E+01 Qxc -0.3744645E+01 3,-1 110 3 -1 0.999781 -2.366952 3.803703 Rho 0.2487068E+00 |GRAD(Rho)| 0.1750217E-15 GRAD(Rho)x -0.5033409E-16 GRAD(Rho)y 0.8304989E-16 GRAD(Rho)z -0.1456084E-15 Laplacian 0.8963981E+00 (-1/4)Del**2(Rho)) -0.2240995E+00 Diamond 0.3302602E+01 Metallicity 0.7561217E+01 Ellipticity 0.9314901E-02 Gb(Abramov) 0.4318105E+00 Vb(Abramov) -0.6395215E+00 Hb(Abramov) -0.2077110E+00 Ex_ueg -0.1155142E+00 Ec_ueg -0.1504307E-01 Delta_ex -0.1092841E+00 Delta_ec 0.1953186E-01 Delta_et -0.2705526E+00 Pxc 0.7678899E+01 Qxc -0.5595170E+01 3,-1 111 3 -1 2.200281 -2.574087 0.849611 Rho 0.7153001E-01 |GRAD(Rho)| 0.8537318E-16 GRAD(Rho)x -0.2416712E-16 GRAD(Rho)y 0.2490023E-16 GRAD(Rho)z -0.7800326E-16 Laplacian 0.2830963E+00 (-1/4)Del**2(Rho)) -0.7077407E-01 Diamond 0.2306078E+00 Metallicity 0.3000264E+01 Ellipticity 0.8128459E-02 Gb(Abramov) 0.8257286E-01 Vb(Abramov) -0.9437165E-01 Hb(Abramov) -0.1179879E-01 Ex_ueg -0.2192987E-01 Ec_ueg -0.3635660E-02 Delta_ex -0.2545308E-01 Delta_ec 0.8273157E-02 Delta_et -0.9542364E-01 Pxc 0.6031882E+01 Qxc -0.3076586E+01 3,-1 112 3 -1 2.200221 -2.277407 -1.221969 Rho 0.2426845E+00 |GRAD(Rho)| 0.1142156E-13 GRAD(Rho)x 0.4851561E-14 GRAD(Rho)y 0.6137099E-14 GRAD(Rho)z 0.8321685E-14 Laplacian 0.9307806E+00 (-1/4)Del**2(Rho)) -0.2326952E+00 Diamond 0.3291109E+01 Metallicity 0.6990407E+01 Ellipticity 0.2026546E-01 Gb(Abramov) 0.4262357E+00 Vb(Abramov) -0.6197763E+00 Hb(Abramov) -0.1935406E+00 Ex_ueg -0.1117998E+00 Ec_ueg -0.1462488E-01 Delta_ex -0.1125477E+00 Delta_ec 0.2007091E-01 Delta_et -0.2762234E+00 Pxc 0.7644493E+01 Qxc -0.5607506E+01 3,-1 113 3 -1 -1.284071 0.879643 3.068324 Rho 0.1119086E+00 |GRAD(Rho)| 0.2442399E-12 GRAD(Rho)x -0.1392215E-13 GRAD(Rho)y 0.2435677E-12 GRAD(Rho)z -0.1157892E-13 Laplacian 0.4731881E+00 (-1/4)Del**2(Rho)) -0.1182970E+00 Diamond 0.6808969E+00 Metallicity 0.3784588E+01 Ellipticity 0.3238930E-01 Gb(Abramov) 0.1534823E+00 Vb(Abramov) -0.1886675E+00 Hb(Abramov) -0.3518525E-01 Ex_ueg -0.3982935E-01 Ec_ueg -0.6051916E-02 Delta_ex -0.4744878E-01 Delta_ec 0.1304778E-01 Delta_et -0.1658754E+00 Pxc 0.6581279E+01 Qxc -0.3636540E+01 3,-1 114 3 -1 1.151552 4.150405 -0.287741 Rho 0.2435121E+00 |GRAD(Rho)| 0.6952116E-15 GRAD(Rho)x 0.7846913E-17 GRAD(Rho)y 0.6942147E-15 GRAD(Rho)z 0.3638176E-16 Laplacian 0.8980374E+00 (-1/4)Del**2(Rho)) -0.2245094E+00 Diamond 0.3218605E+01 Metallicity 0.7286510E+01 Ellipticity 0.2793405E-01 Gb(Abramov) 0.4223212E+00 Vb(Abramov) -0.6201330E+00 Hb(Abramov) -0.1978118E+00 Ex_ueg -0.1123084E+00 Ec_ueg -0.1468223E-01 Delta_ex -0.1088434E+00 Delta_ec 0.1962676E-01 Delta_et -0.2714243E+00 Pxc 0.7649276E+01 Qxc -0.5545663E+01 3,-1 115 3 -1 1.139032 3.191240 0.846553 Rho 0.7013975E-01 |GRAD(Rho)| 0.5104041E-15 GRAD(Rho)x 0.6187195E-16 GRAD(Rho)y -0.4552904E-15 GRAD(Rho)z 0.2222496E-15 Laplacian 0.2773497E+00 (-1/4)Del**2(Rho)) -0.6933744E-01 Diamond 0.2202980E+00 Metallicity 0.2963869E+01 Ellipticity 0.8313350E-02 Gb(Abramov) 0.8047614E-01 Vb(Abramov) -0.9161485E-01 Hb(Abramov) -0.1113870E-01 Ex_ueg -0.2136341E-01 Ec_ueg -0.3555162E-02 Delta_ex -0.2481888E-01 Delta_ec 0.8122280E-02 Delta_et -0.9324695E-01 Pxc 0.6009126E+01 Qxc -0.3055654E+01 3,-1 116 3 -1 -2.721893 -1.611872 -0.116396 Rho 0.1119060E+00 |GRAD(Rho)| 0.3264305E-15 GRAD(Rho)x 0.1202855E-15 GRAD(Rho)y -0.2948623E-15 GRAD(Rho)z 0.7172506E-16 Laplacian 0.4773677E+00 (-1/4)Del**2(Rho)) -0.1193419E+00 Diamond 0.6893463E+00 Metallicity 0.3751306E+01 Ellipticity 0.2791187E-01 Gb(Abramov) 0.1541760E+00 Vb(Abramov) -0.1890100E+00 Hb(Abramov) -0.3483404E-01 Ex_ueg -0.3982810E-01 Ec_ueg -0.6051755E-02 Delta_ex -0.4790375E-01 Delta_ec 0.1322761E-01 Delta_et -0.1682545E+00 Pxc 0.6581249E+01 Qxc -0.3621496E+01 3,-1 117 3 -1 0.014952 -3.685272 0.049633 Rho 0.1782874E+00 |GRAD(Rho)| 0.4609833E-11 GRAD(Rho)x 0.3836525E-11 GRAD(Rho)y -0.1106857E-11 GRAD(Rho)z -0.2303584E-11 Laplacian 0.6925930E+00 (-1/4)Del**2(Rho)) -0.1731483E+00 Diamond 0.1733074E+01 Metallicity 0.5619136E+01 Ellipticity 0.5471966E-01 Gb(Abramov) 0.2775894E+00 Vb(Abramov) -0.3820306E+00 Hb(Abramov) -0.1044412E+00 Ex_ueg -0.7411042E-01 Ec_ueg -0.1027829E-01 Delta_ex -0.7768885E-01 Delta_ec 0.1689837E-01 Delta_et -0.2300470E+00 Pxc 0.7210386E+01 Qxc -0.4597416E+01 3,-1 118 3 -1 0.896501 3.049080 -1.232256 Rho 0.2428334E+00 |GRAD(Rho)| 0.6335944E-15 GRAD(Rho)x 0.1433451E-15 GRAD(Rho)y -0.1070921E-15 GRAD(Rho)z 0.6078037E-15 Laplacian 0.9302615E+00 (-1/4)Del**2(Rho)) -0.2325654E+00 Diamond 0.3292794E+01 Metallicity 0.7001464E+01 Ellipticity 0.2031662E-01 Gb(Abramov) 0.4264266E+00 Vb(Abramov) -0.6202878E+00 Hb(Abramov) -0.1938612E+00 Ex_ueg -0.1118913E+00 Ec_ueg -0.1463520E-01 Delta_ex -0.1125088E+00 Delta_ec 0.2006620E-01 Delta_et -0.2762089E+00 Pxc 0.7645356E+01 Qxc -0.5606879E+01 3,-1 119 3 -1 3.028338 -3.063931 -0.290003 Rho 0.2437870E+00 |GRAD(Rho)| 0.3055422E-15 GRAD(Rho)x -0.3019503E-15 GRAD(Rho)y 0.4418124E-16 GRAD(Rho)z -0.1516867E-16 Laplacian 0.8989434E+00 (-1/4)Del**2(Rho)) -0.2247358E+00 Diamond 0.3226253E+01 Metallicity 0.7292870E+01 Ellipticity 0.2749445E-01 Gb(Abramov) 0.4229854E+00 Vb(Abramov) -0.6212350E+00 Hb(Abramov) -0.1982496E+00 Ex_ueg -0.1124775E+00 Ec_ueg -0.1470129E-01 Delta_ex -0.1089855E+00 Delta_ec 0.1964011E-01 Delta_et -0.2716182E+00 Pxc 0.7650861E+01 Qxc -0.5549128E+01 3,-1 120 3 -1 2.002805 2.852103 -0.313729 Rho 0.1126260E+00 |GRAD(Rho)| 0.1415357E-13 GRAD(Rho)x 0.1183079E-13 GRAD(Rho)y -0.6983397E-14 GRAD(Rho)z -0.3404145E-14 Laplacian 0.4428821E+00 (-1/4)Del**2(Rho)) -0.1107205E+00 Diamond 0.6487851E+00 Metallicity 0.4086861E+01 Ellipticity 0.1977520E-01 Gb(Abramov) 0.1492302E+00 Vb(Abramov) -0.1877399E+00 Hb(Abramov) -0.3850971E-01 Ex_ueg -0.4017016E-01 Ec_ueg -0.6096044E-02 Delta_ex -0.4457276E-01 Delta_ec 0.1236577E-01 Delta_et -0.1576434E+00 Pxc 0.6589545E+01 Qxc -0.3604529E+01 3,-1 121 3 -1 3.377399 1.222379 1.452026 Rho 0.2005592E+00 |GRAD(Rho)| 0.6279056E-15 GRAD(Rho)x -0.8794235E-16 GRAD(Rho)y -0.9463730E-16 GRAD(Rho)z -0.6144716E-15 Laplacian 0.7529711E+00 (-1/4)Del**2(Rho)) -0.1882428E+00 Diamond 0.2178139E+01 Metallicity 0.6288871E+01 Ellipticity 0.5504119E-01 Gb(Abramov) 0.3228009E+00 Vb(Abramov) -0.4573591E+00 Hb(Abramov) -0.1345582E+00 Ex_ueg -0.8670457E-01 Ec_ueg -0.1175545E-01 Delta_ex -0.8706768E-01 Delta_ec 0.1789685E-01 Delta_et -0.2467480E+00 Pxc 0.7375692E+01 Qxc -0.4864971E+01 3,-1 122 3 -1 -0.122697 -1.546724 3.070113 Rho 0.1172775E+00 |GRAD(Rho)| 0.2410417E-15 GRAD(Rho)x -0.2024883E-15 GRAD(Rho)y 0.1238904E-15 GRAD(Rho)z 0.4184173E-16 Laplacian 0.4949407E+00 (-1/4)Del**2(Rho)) -0.1237352E+00 Diamond 0.7530792E+00 Metallicity 0.3912173E+01 Ellipticity 0.3188276E-01 Gb(Abramov) 0.1631690E+00 Vb(Abramov) -0.2026028E+00 Hb(Abramov) -0.3943383E-01 Ex_ueg -0.4239729E-01 Ec_ueg -0.6383060E-02 Delta_ex -0.5017660E-01 Delta_ec 0.1349136E-01 Delta_et -0.1729767E+00 Pxc 0.6642158E+01 Qxc -0.3719164E+01 3,-1 123 3 -1 -3.113184 -0.771542 -1.232968 Rho 0.2329758E+00 |GRAD(Rho)| 0.2862504E-15 GRAD(Rho)x 0.2784367E-15 GRAD(Rho)y 0.4234995E-16 GRAD(Rho)z -0.5117434E-16 Laplacian 0.8835050E+00 (-1/4)Del**2(Rho)) -0.2208763E+00 Diamond 0.2990705E+01 Metallicity 0.6880008E+01 Ellipticity 0.2010245E-01 Gb(Abramov) 0.4005226E+00 Vb(Abramov) -0.5801689E+00 Hb(Abramov) -0.1796463E+00 Ex_ueg -0.1058765E+00 Ec_ueg -0.1395490E-01 Delta_ex -0.1057874E+00 Delta_ec 0.1944883E-01 Delta_et -0.2680760E+00 Pxc 0.7587046E+01 Qxc -0.5439268E+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 81 80 85 117 83 119 91 118 109 114 120 115 79 51 108 113 103 50 64 76 112 111 86 88 87 100 99 92 90 48 54 95 102 47 45 123 116 78 43 44 66 110 69 122 72 84 106 77 107 121 93 58 96 73 67 63 98 97 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 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 2.531823 1.856545 1.811175 1.853633 1.726840 1.738073 2.326801 1.738591 1.980215 1.738542 2.032110 2.234008 2.485646 1.732053 1.858257 2.026823 1.813748 2.103157 2.335958 1.982832 1.738831 2.226126 2.029479 1.730974 2.522412 2.014200 1.848877 2.110292 1.822732 1.727280 2.512334 1.863368 1.847583 1.812719 2.361722 1.727391 1.996831 2.051575 2.277168 1.726746 2.507073 1.730573 1.853797 2.008385 1.825127 2.107346 2.538056 1.860098 1.726266 1.809372 1.852578 1.604707 3.041166 3.059919 3.059429 1.486638 1.605501 1.603371 2.532940 1.856717 1.811522 1.854099 1.726849 1.738092 2.327827 1.738602 1.980451 1.738558 2.032970 2.234574 2.486608 1.732061 1.858678 2.027068 1.814192 2.104027 2.337021 1.983072 1.738843 2.226688 2.030339 1.730983 2.523226 2.014498 1.849292 2.111202 1.823241 1.727288 2.513512 1.863525 1.848030 1.813072 2.362988 1.727425 1.997167 2.052603 2.277828 1.726778 2.507939 1.730580 1.854222 2.008689 1.825653 2.108245 2.539205 1.860256 1.726276 1.809708 1.853050 1.604741 3.073882 3.100918 3.098238 1.486639 1.605533 1.603424 29 23 23 22 22 22 27 21 23 23 24 27 29 21 22 25 25 25 29 24 22 27 24 22 29 25 23 27 25 22 29 22 23 23 27 22 23 25 27 22 29 20 23 25 24 27 29 22 21 23 22 22 33 33 33 21 25 23 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 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.5331 -0.7621 2.3909 2.4640 2.3896 2.4694 2.5279 -0.7582 -0.7484 2.2349 2.4732 2.5389 -1.0712 -0.8324 -1.0699 -1.0666 -0.6433 -0.9989 -0.7561 -0.9592 -0.7601 -0.9619 -0.7316 -0.9707 -1.0005 -0.7629 -0.9577 -0.7313 -0.9336 -0.7477 -0.9214 -0.9413 -0.9230 -0.9702 -0.9138 2.1202 -0.6721 -0.9242 -0.9707 -0.9321 -0.7487 2.0690 1.9686 2.1304 2.0980 2.1304 2.0984 2.0709 1.9711 1.9752 2.0235 2.0976 2.0689 1.8965 1.9187 1.8965 1.8981 1.9817 1.9288 1.9711 1.9357 1.9705 1.9352 1.9677 1.9322 1.9285 1.9683 1.9363 1.9679 1.9510 1.9757 1.9548 1.9485 1.9546 1.9471 1.9540 2.5599 1.9822 1.9549 1.9473 1.9513 1.9753 6.0871 4.7576 6.1018 6.0909 6.1022 6.0899 6.0900 4.7499 4.7349 6.0866 6.0893 6.0853 5.1365 4.8703 5.1352 5.1305 4.6267 5.0405 4.7477 4.9917 4.7526 4.9951 4.7274 5.0108 5.0424 4.7586 4.9896 4.7269 4.9510 4.7336 4.9283 4.9593 4.9302 4.9876 4.9288 7.4994 4.6557 4.9311 4.9879 4.9491 4.7350 3.2835 0.0360 3.3492 3.3184 3.3501 3.3138 3.2838 0.0372 0.0383 3.6550 3.3113 3.2796 0.0383 0.0434 0.0382 0.0379 0.0349 0.0297 0.0373 0.0318 0.0370 0.0315 0.0366 0.0277 0.0296 0.0360 0.0317 0.0366 0.0315 0.0385 0.0384 0.0335 0.0382 0.0355 0.0310 0.8205 0.0342 0.0382 0.0355 0.0317 0.0384 14.0273 0.0000 14.0277 14.0286 14.0277 14.0286 14.0274 0.0000 0.0000 0.0000 14.0286 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 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 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.470040 -0.798250 2.484908 2.496865 2.484766 2.495942 2.470358 -0.786500 -0.771543 3.138292 2.498925 2.471748 -1.044131 -0.919503 -1.043605 -1.090124 -0.928088 -0.956981 -0.784552 -0.943701 -0.789207 -0.946028 -0.786235 -1.063360 -0.958626 -0.799391 -0.943393 -0.786448 -0.931134 -0.770378 -0.887743 -1.010952 -0.888976 -0.919602 -0.978117 1.970103 -0.943374 -0.889652 -0.919895 -0.930791 -0.771667 1.957796 -0.684254 1.952360 1.943579 1.952454 1.941894 1.952202 -0.667462 -0.638891 2.347386 1.943276 1.950895 -0.787475 -0.824224 -0.783239 -0.852317 -0.698537 -0.707587 -0.665750 -0.712348 -0.668362 -0.713782 -0.678540 -0.813851 -0.706334 -0.685828 -0.712399 -0.678599 -0.773675 -0.641335 -0.727488 -0.815553 -0.726982 -0.736303 -0.828635 1.573150 -0.708257 -0.728989 -0.735025 -0.773208 -0.639761 2.051624 -0.665582 2.038883 2.024717 2.035444 2.029229 2.046883 -0.636134 -0.620327 2.440274 2.025809 2.049146 -0.833250 -0.786119 -0.818644 -0.880258 -0.705057 -0.809804 -0.633769 -0.795310 -0.638300 -0.795016 -0.683554 -0.914581 -0.812640 -0.668483 -0.794881 -0.684089 -0.819624 -0.624134 -0.748096 -0.871212 -0.746548 -0.786703 -0.864692 1.569911 -0.695524 -0.751919 -0.782266 -0.820505 -0.624900 -1.64090827 -0.82567782 -12.45548837 12.59021502 -2.99403046 3.14735779 3.35088925 -12.42019382 0.63801805 15.41422427 -309.4094 315.0310 -48.8949 -301.2632 -11.6334 -356.1699 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 Mar18-2024 21:39:39 Nodes: 1 Procs: 1 0 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Mar18-2024 21:39:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Mar18-2024 21:39:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 21:39:42 Nodes: 1 Procs: 1 Mar18-2024 21:39:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 21:39:45 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.34522514 -12.80621454 -12.62355171 -12.99085750 -13.03628979 -13.05318782 -13.06261613 -13.07464231 -13.07881622 -13.08295463 -13.08453251 -13.08563528 -13.08608499 -13.08676045 -13.08723333 -13.08760568 -13.08807408 -13.08827760 -13.08849053 -13.08863982 -13.08871413 -13.08879340 -13.08882954 -13.08887577 -13.08890385 -13.08893331 -13.08895834 -13.08896380 -13.08896946 -13.08896839 -13.08897764 -13.08899195 -13.08899757 -13.08900331 GEOMETRY CONVERGED