ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.42 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 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.71 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 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:05 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.04 1.42 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:05 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr25-2024 23:47:06 Nodes: 1 Procs: 1 Apr25-2024 23:47:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:05 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr25-2024 23:47:06 Nodes: 1 Procs: 1 Apr25-2024 23:47:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:09 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 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 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:05 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr25-2024 23:47:06 Nodes: 1 Procs: 1 Apr25-2024 23:47:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 23:47:09 Nodes: 1 Procs: 1 Apr25-2024 23:47:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 23:47:12 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2178.6230609999993 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr25-2024 23:47:10 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr25-2024 23:47:08 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr25-2024 23:47:07 1 1 Tantalum TZP 4d t21.P ADF 2019 Apr25-2024 23:47:05 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr25-2024 23:47:04 1 1 Hydrogen TZP 1 1 -12.82018070 0.41898634 0.00100000 F 0.09113043 0.00066667 F 0.41898634 0.09113043 0.28612092 0.01000000 F 0.06023015 0.00666667 F Cartesian 2178.6230609999993 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-1.191945 -2.518726 2.153719 Rho 0.3189839E+03 3,-3 38 3 -3 0.445979 3.071957 -2.041758 Rho 0.3189973E+03 3,-3 39 3 -3 0.873802 -4.069007 3.178095 Rho 0.3194044E+03 3,-3 40 3 -3 -2.502660 -1.531665 0.800262 Rho 0.3882646E+07 3,-3 41 3 -3 -0.137946 0.390229 0.762006 Rho 0.2439585E+04 3,-3 42 3 -3 -2.222342 4.095931 1.313670 Rho 0.4544623E+00 3,-3 43 3 -3 0.121661 0.703293 5.108991 Rho 0.4544950E+00 3,-3 44 3 -1 -2.992527 0.968683 -2.731888 Rho 0.2516860E+00 |GRAD(Rho)| 0.7309817E-14 GRAD(Rho)x -0.6035862E-14 GRAD(Rho)y -0.4116844E-14 GRAD(Rho)z 0.2310435E-15 Laplacian 0.9086751E+00 (-1/4)Del**2(Rho)) -0.2271688E+00 Diamond 0.3385464E+01 Metallicity 0.7608567E+01 Ellipticity 0.1045765E-01 Gb(Abramov) 0.4395173E+00 Vb(Abramov) -0.6518659E+00 Hb(Abramov) -0.2123485E+00 Ex_ueg -0.1173628E+00 Ec_ueg -0.1525067E-01 Delta_ex -0.1110742E+00 Delta_ec 0.1963244E-01 Delta_et -0.2715644E+00 Pxc 0.7695583E+01 Qxc -0.5657685E+01 3,-1 45 3 -1 -1.902857 -0.575018 1.208207 Rho 0.5936887E-01 |GRAD(Rho)| 0.4157096E-14 GRAD(Rho)x -0.2227631E-14 GRAD(Rho)y -0.3294887E-14 GRAD(Rho)z -0.1209474E-14 Laplacian 0.2453064E+00 (-1/4)Del**2(Rho)) -0.6132659E-01 Diamond 0.1616544E+00 Metallicity 0.2538063E+01 Ellipticity 0.2224331E-01 Gb(Abramov) 0.6682619E-01 Vb(Abramov) -0.7232578E-01 Hb(Abramov) -0.5499592E-02 Ex_ueg -0.1710528E-01 Ec_ueg -0.2938944E-02 Delta_ex -0.2124740E-01 Delta_ec 0.7580976E-02 Delta_et -0.8367869E-01 Pxc 0.5820213E+01 Qxc -0.2802727E+01 3,-1 46 3 +1 -1.193994 -0.973750 0.689231 Rho 0.2321836E-01 |GRAD(Rho)| 0.1365975E-13 GRAD(Rho)x 0.9192275E-15 GRAD(Rho)y 0.1171208E-13 GRAD(Rho)z 0.6969282E-14 Laplacian 0.8560446E-01 (-1/4)Del**2(Rho)) -0.2140111E-01 Diamond 0.7954581E-02 Metallicity 0.1521140E+01 Ellipticity -0.2017797E+01 Gb(Abramov) 0.1969309E-01 Vb(Abramov) -0.1798507E-01 Hb(Abramov) 0.1708022E-02 Ex_ueg -0.4892081E-02 Ec_ueg -0.9994363E-03 Delta_ex -0.4961580E-02 Delta_ec 0.9907563E-03 Delta_et -0.8718253E-02 Pxc 0.4894841E+01 Qxc -0.5007871E+01 3,+1 47 3 +1 -0.996972 -2.380933 -0.580155 Rho 0.3634296E-02 |GRAD(Rho)| 0.6502108E-17 GRAD(Rho)x 0.3553104E-17 GRAD(Rho)y -0.3175160E-17 GRAD(Rho)z -0.4423936E-17 Laplacian 0.1261124E-01 (-1/4)Del**2(Rho)) -0.3152810E-02 Diamond 0.1276083E-03 Metallicity 0.4694139E+00 Ellipticity -0.1451387E+01 Gb(Abramov) 0.2348536E-02 Vb(Abramov) -0.1544261E-02 Hb(Abramov) 0.8042746E-03 Ex_ueg -0.4126788E-03 Ec_ueg -0.8862290E-04 Delta_ex -0.4995377E-03 Delta_ec 0.2347585E-03 Delta_et -0.1225251E-02 Pxc 0.4656571E+01 Qxc -0.2127879E+01 3,+1 48 3 -1 -1.798484 -2.037871 1.500164 Rho 0.8453149E-01 |GRAD(Rho)| 0.3775197E-14 GRAD(Rho)x 0.3342209E-14 GRAD(Rho)y -0.8560623E-15 GRAD(Rho)z -0.1532615E-14 Laplacian 0.3702665E+00 (-1/4)Del**2(Rho)) -0.9256661E-01 Diamond 0.3961351E+00 Metallicity 0.3030142E+01 Ellipticity 0.1645947E-01 Gb(Abramov) 0.1084594E+00 Vb(Abramov) -0.1243522E+00 Hb(Abramov) -0.1589280E-01 Ex_ueg -0.2739953E-01 Ec_ueg -0.4397980E-02 Delta_ex -0.3514749E-01 Delta_ec 0.1147854E-01 Delta_et -0.1383801E+00 Pxc 0.6230027E+01 Qxc -0.3062018E+01 3,-1 49 3 -1 -1.166431 -1.246439 0.556852 Rho 0.2403685E-01 |GRAD(Rho)| 0.1696303E-16 GRAD(Rho)x 0.1297369E-16 GRAD(Rho)y 0.1089638E-16 GRAD(Rho)z -0.8346716E-18 Laplacian 0.8981507E-01 (-1/4)Del**2(Rho)) -0.2245377E-01 Diamond 0.1533349E-01 Metallicity 0.1536007E+01 Ellipticity 0.5240001E+00 Gb(Abramov) 0.2071737E-01 Vb(Abramov) -0.1898097E-01 Hb(Abramov) 0.1736397E-02 Ex_ueg -0.5123364E-02 Ec_ueg -0.1040344E-02 Delta_ex -0.6009024E-02 Delta_ec 0.2383320E-02 Delta_et -0.2061359E-01 Pxc 0.4924680E+01 Qxc -0.2521283E+01 3,-1 50 3 +1 0.521420 -0.092942 -0.931502 Rho 0.9226026E-02 |GRAD(Rho)| 0.6376667E-17 GRAD(Rho)x -0.2834430E-17 GRAD(Rho)y 0.1747998E-17 GRAD(Rho)z 0.5438051E-17 Laplacian 0.3900870E-01 (-1/4)Del**2(Rho)) -0.9752175E-02 Diamond 0.1133761E-02 Metallicity 0.7169290E+00 Ellipticity -0.1374988E+01 Gb(Abramov) 0.7666720E-02 Vb(Abramov) -0.5581264E-02 Hb(Abramov) 0.2085456E-02 Ex_ueg -0.1429129E-02 Ec_ueg -0.3330765E-03 Delta_ex -0.1807947E-02 Delta_ec 0.5378320E-03 Delta_et -0.3751720E-02 Pxc 0.4290691E+01 Qxc -0.3361545E+01 3,+1 51 3 -1 -1.314002 -2.926485 -0.997941 Rho 0.4746700E-02 |GRAD(Rho)| 0.4349002E-17 GRAD(Rho)x -0.1784393E-17 GRAD(Rho)y -0.1673933E-17 GRAD(Rho)z 0.3595512E-17 Laplacian 0.1678924E-01 (-1/4)Del**2(Rho)) -0.4197311E-02 Diamond 0.5207102E-03 Metallicity 0.5502605E+00 Ellipticity 0.2489972E+00 Gb(Abramov) 0.3183143E-02 Vb(Abramov) -0.2168975E-02 Hb(Abramov) 0.1014168E-02 Ex_ueg -0.5891702E-03 Ec_ueg -0.1360286E-03 Delta_ex -0.9813096E-03 Delta_ec 0.8051742E-03 Delta_et -0.4192606E-02 Pxc 0.4331223E+01 Qxc -0.1218754E+01 3,-1 52 3 -1 -0.358494 -2.609613 2.127961 Rho 0.1976059E+00 |GRAD(Rho)| 0.1055999E-14 GRAD(Rho)x 0.3344222E-15 GRAD(Rho)y 0.8696453E-15 GRAD(Rho)z 0.4970029E-15 Laplacian 0.7572952E+00 (-1/4)Del**2(Rho)) -0.1893238E+00 Diamond 0.2125525E+01 Metallicity 0.6100254E+01 Ellipticity 0.5202563E-01 Gb(Abramov) 0.3187031E+00 Vb(Abramov) -0.4480823E+00 Hb(Abramov) -0.1293793E+00 Ex_ueg -0.8500641E-01 Ec_ueg -0.1155796E-01 Delta_ex -0.8705556E-01 Delta_ec 0.1774687E-01 Delta_et -0.2432719E+00 Pxc 0.7354791E+01 Qxc -0.4905403E+01 3,-1 53 3 -1 0.752803 -1.635566 -0.428171 Rho 0.5885924E-01 |GRAD(Rho)| 0.4584270E-13 GRAD(Rho)x 0.1399389E-13 GRAD(Rho)y 0.2971899E-13 GRAD(Rho)z 0.3197665E-13 Laplacian 0.2440101E+00 (-1/4)Del**2(Rho)) -0.6100253E-01 Diamond 0.1573011E+00 Metallicity 0.2515145E+01 Ellipticity 0.1513323E-01 Gb(Abramov) 0.6624006E-01 Vb(Abramov) -0.7147759E-01 Hb(Abramov) -0.5237529E-02 Ex_ueg -0.1690978E-01 Ec_ueg -0.2910133E-02 Delta_ex -0.2103269E-01 Delta_ec 0.7440711E-02 Delta_et -0.8190640E-01 Pxc 0.5810654E+01 Qxc -0.2826704E+01 3,-1 54 3 -1 0.362600 -1.866938 1.198578 Rho 0.3863977E-01 |GRAD(Rho)| 0.8368718E-13 GRAD(Rho)x -0.1609268E-13 GRAD(Rho)y 0.5567970E-13 GRAD(Rho)z -0.6036838E-13 Laplacian 0.1458309E+00 (-1/4)Del**2(Rho)) -0.3645772E-01 Diamond 0.4919150E-01 Metallicity 0.2086834E+01 Ellipticity 0.9771923E-01 Gb(Abramov) 0.3698535E-01 Vb(Abramov) -0.3751298E-01 Hb(Abramov) -0.5276275E-03 Ex_ueg -0.9647863E-02 Ec_ueg -0.1797288E-02 Delta_ex -0.1108120E-01 Delta_ec 0.4040325E-02 Delta_et -0.3975150E-01 Pxc 0.5368012E+01 Qxc -0.2742651E+01 3,-1 55 3 +1 0.831314 -0.630397 1.765670 Rho 0.1019940E-01 |GRAD(Rho)| 0.1867790E-15 GRAD(Rho)x 0.8892354E-16 GRAD(Rho)y 0.1048127E-15 GRAD(Rho)z 0.1264647E-15 Laplacian 0.4185499E-01 (-1/4)Del**2(Rho)) -0.1046375E-01 Diamond 0.1487578E-02 Metallicity 0.7897517E+00 Ellipticity -0.1520002E+01 Gb(Abramov) 0.8353126E-02 Vb(Abramov) -0.6242504E-02 Hb(Abramov) 0.2110622E-02 Ex_ueg -0.1633622E-02 Ec_ueg -0.3770986E-03 Delta_ex -0.2023674E-02 Delta_ec 0.6363577E-03 Delta_et -0.4507075E-02 Pxc 0.4332081E+01 Qxc -0.3180089E+01 3,+1 56 3 +1 1.309838 1.138602 -0.201509 Rho 0.8627418E-02 |GRAD(Rho)| 0.8015397E-17 GRAD(Rho)x 0.6047282E-17 GRAD(Rho)y 0.2424000E-17 GRAD(Rho)z -0.4669175E-17 Laplacian 0.3544428E-01 (-1/4)Del**2(Rho)) -0.8861070E-02 Diamond 0.9646282E-03 Metallicity 0.7055618E+00 Ellipticity -0.1402756E+01 Gb(Abramov) 0.6949386E-02 Vb(Abramov) -0.5037701E-02 Hb(Abramov) 0.1911685E-02 Ex_ueg -0.1306851E-02 Ec_ueg -0.3062070E-03 Delta_ex -0.1625909E-02 Delta_ec 0.5083474E-03 Delta_et -0.3469594E-02 Pxc 0.4267868E+01 Qxc -0.3198421E+01 3,+1 57 3 +1 2.167628 -0.992914 1.437275 Rho 0.4947604E-02 |GRAD(Rho)| 0.6557134E-18 GRAD(Rho)x 0.1083276E-18 GRAD(Rho)y -0.5108667E-20 GRAD(Rho)z 0.6466832E-18 Laplacian 0.2003305E-01 (-1/4)Del**2(Rho)) -0.5008262E-02 Diamond 0.4599667E-03 Metallicity 0.4941486E+00 Ellipticity -0.3708118E+01 Gb(Abramov) 0.3751312E-02 Vb(Abramov) -0.2494363E-02 Hb(Abramov) 0.1256950E-02 Ex_ueg -0.6226513E-03 Ec_ueg -0.1446587E-03 Delta_ex -0.9934031E-03 Delta_ec 0.6297552E-03 Delta_et -0.3409729E-02 Pxc 0.4304280E+01 Qxc -0.1577443E+01 3,+1 58 3 -1 0.756082 2.205958 -2.198310 Rho 0.1303957E+00 |GRAD(Rho)| 0.1056729E-15 GRAD(Rho)x 0.3850951E-16 GRAD(Rho)y -0.4870778E-16 GRAD(Rho)z 0.8550628E-16 Laplacian 0.5134789E+00 (-1/4)Del**2(Rho)) -0.1283697E+00 Diamond 0.8856224E+00 Metallicity 0.4499831E+01 Ellipticity 0.2398359E-01 Gb(Abramov) 0.1818535E+00 Vb(Abramov) -0.2353373E+00 Hb(Abramov) -0.5348378E-01 Ex_ueg -0.4883557E-01 Ec_ueg -0.7200635E-02 Delta_ex -0.5336825E-01 Delta_ec 0.1361326E-01 Delta_et -0.1776831E+00 Pxc 0.6782120E+01 Qxc -0.3920314E+01 3,-1 59 3 +1 -0.564727 1.059189 -1.786427 Rho 0.2580043E-01 |GRAD(Rho)| 0.1931266E-15 GRAD(Rho)x -0.1629086E-16 GRAD(Rho)y 0.2067383E-16 GRAD(Rho)z -0.1913246E-15 Laplacian 0.1020883E+00 (-1/4)Del**2(Rho)) -0.2552207E-01 Diamond 0.1489616E-01 Metallicity 0.1520602E+01 Ellipticity -0.6516739E+01 Gb(Abramov) 0.2348286E-01 Vb(Abramov) -0.2144366E-01 Hb(Abramov) 0.2039203E-02 Ex_ueg -0.5630596E-02 Ec_ueg -0.1129099E-02 Delta_ex -0.6502205E-02 Delta_ec 0.1909368E-02 Delta_et -0.1694740E-01 Pxc 0.4986806E+01 Qxc -0.3405422E+01 3,+1 60 3 +3 1.323143 2.234430 -0.093871 Rho 0.3981108E-02 |GRAD(Rho)| 0.3747789E-17 GRAD(Rho)x -0.3516117E-17 GRAD(Rho)y 0.1229381E-17 GRAD(Rho)z 0.4140887E-18 Laplacian 0.1639258E-01 (-1/4)Del**2(Rho)) -0.4098144E-02 Diamond 0.1350639E-03 Metallicity 0.4203772E+00 Ellipticity -0.1905381E+00 Gb(Abramov) 0.3019224E-02 Vb(Abramov) -0.1940304E-02 Hb(Abramov) 0.1078920E-02 Ex_ueg -0.4660047E-03 Ec_ueg -0.1033327E-03 Delta_ex -0.5963476E-03 Delta_ec 0.1872879E-03 Delta_et -0.1085182E-02 Pxc 0.4509750E+01 Qxc -0.3184123E+01 3,+3 61 3 +1 0.527900 2.250988 0.550743 Rho 0.7670316E-02 |GRAD(Rho)| 0.5833893E-14 GRAD(Rho)x -0.3183078E-14 GRAD(Rho)y 0.3837914E-14 GRAD(Rho)z -0.3028653E-14 Laplacian 0.3264023E-01 (-1/4)Del**2(Rho)) -0.8160056E-02 Diamond 0.8154840E-03 Metallicity 0.6298186E+00 Ellipticity -0.1401217E+01 Gb(Abramov) 0.6296597E-02 Vb(Abramov) -0.4433137E-02 Hb(Abramov) 0.1863460E-02 Ex_ueg -0.1117213E-02 Ec_ueg -0.2635775E-03 Delta_ex -0.1484478E-02 Delta_ec 0.5230224E-03 Delta_et -0.3417370E-02 Pxc 0.4238653E+01 Qxc -0.2838267E+01 3,+1 62 3 +3 1.381454 0.143117 -0.440681 Rho 0.5009802E-02 |GRAD(Rho)| 0.5642049E-17 GRAD(Rho)x 0.1566016E-17 GRAD(Rho)y -0.5016225E-17 GRAD(Rho)z 0.2053728E-17 Laplacian 0.2059734E-01 (-1/4)Del**2(Rho)) -0.5149335E-02 Diamond 0.1563094E-03 Metallicity 0.4907229E+00 Ellipticity -0.1572487E+00 Gb(Abramov) 0.3854039E-02 Vb(Abramov) -0.2558744E-02 Hb(Abramov) 0.1295296E-02 Ex_ueg -0.6331100E-03 Ec_ueg -0.1473347E-03 Delta_ex -0.7232031E-03 Delta_ec 0.1107160E-03 Delta_et -0.8190523E-03 Pxc 0.4297088E+01 Qxc -0.6532059E+01 3,+3 63 3 -1 2.123640 -2.717127 -1.612765 Rho 0.2436625E+00 |GRAD(Rho)| 0.1544722E-15 GRAD(Rho)x 0.4000706E-16 GRAD(Rho)y 0.6944315E-16 GRAD(Rho)z -0.1320558E-15 Laplacian 0.9049575E+00 (-1/4)Del**2(Rho)) -0.2262394E+00 Diamond 0.3234635E+01 Metallicity 0.7238237E+01 Ellipticity 0.2635881E-01 Gb(Abramov) 0.4237553E+00 Vb(Abramov) -0.6212712E+00 Hb(Abramov) -0.1975159E+00 Ex_ueg -0.1124009E+00 Ec_ueg -0.1469266E-01 Delta_ex -0.1096415E+00 Delta_ec 0.1967018E-01 Delta_et -0.2715575E+00 Pxc 0.7650144E+01 Qxc -0.5573996E+01 3,-1 64 3 -1 2.171199 -1.593846 -0.611275 Rho 0.6235541E-01 |GRAD(Rho)| 0.1903717E-15 GRAD(Rho)x -0.1297544E-15 GRAD(Rho)y -0.5229666E-16 GRAD(Rho)z -0.1291132E-15 Laplacian 0.2605667E+00 (-1/4)Del**2(Rho)) -0.6514168E-01 Diamond 0.1824148E+00 Metallicity 0.2593091E+01 Ellipticity 0.1926176E-01 Gb(Abramov) 0.7158084E-01 Vb(Abramov) -0.7801999E-01 Hb(Abramov) -0.6439155E-02 Ex_ueg -0.1826209E-01 Ec_ueg -0.3108430E-02 Delta_ex -0.2281520E-01 Delta_ec 0.7984407E-02 Delta_et -0.8921292E-01 Pxc 0.5875020E+01 Qxc -0.2857469E+01 3,-1 65 3 +1 2.209256 -0.073471 -1.119106 Rho 0.1143481E-01 |GRAD(Rho)| 0.2801812E-15 GRAD(Rho)x -0.8740986E-16 GRAD(Rho)y -0.2655774E-15 GRAD(Rho)z -0.1815698E-16 Laplacian 0.5508320E-01 (-1/4)Del**2(Rho)) -0.1377080E-01 Diamond 0.2131588E-02 Metallicity 0.7260651E+00 Ellipticity -0.1316848E+01 Gb(Abramov) 0.1084695E-01 Vb(Abramov) -0.7923099E-02 Hb(Abramov) 0.2923851E-02 Ex_ueg -0.1902641E-02 Ec_ueg -0.4335411E-03 Delta_ex -0.2693641E-02 Delta_ec 0.7511026E-03 Delta_et -0.5537347E-02 Pxc 0.4388607E+01 Qxc -0.3586249E+01 3,+1 66 3 -1 2.791954 0.458594 2.807280 Rho 0.1380111E+00 |GRAD(Rho)| 0.2925325E-09 GRAD(Rho)x 0.2210457E-09 GRAD(Rho)y -0.9915972E-11 GRAD(Rho)z -0.1913524E-09 Laplacian 0.5621568E+00 (-1/4)Del**2(Rho)) -0.1405392E+00 Diamond 0.1032154E+01 Metallicity 0.4517993E+01 Ellipticity 0.4997471E-01 Gb(Abramov) 0.1995187E+00 Vb(Abramov) -0.2584981E+00 Hb(Abramov) -0.5897946E-01 Ex_ueg -0.5267489E-01 Ec_ueg -0.7680525E-02 Delta_ex -0.5916923E-01 Delta_ec 0.1458605E-01 Delta_et -0.1918775E+00 Pxc 0.6858241E+01 Qxc -0.4056563E+01 3,-1 67 3 -1 2.467975 0.355066 4.280397 Rho 0.2591191E+00 |GRAD(Rho)| 0.1382202E-14 GRAD(Rho)x -0.6021659E-15 GRAD(Rho)y 0.1985987E-15 GRAD(Rho)z -0.1228184E-14 Laplacian 0.9803353E+00 (-1/4)Del**2(Rho)) -0.2450838E+00 Diamond 0.3765782E+01 Metallicity 0.7402941E+01 Ellipticity 0.4150809E-02 Gb(Abramov) 0.4657794E+00 Vb(Abramov) -0.6864750E+00 Hb(Abramov) -0.2206956E+00 Ex_ueg -0.1220069E+00 Ec_ueg -0.1577077E-01 Delta_ex -0.1206742E+00 Delta_ec 0.2084654E-01 Delta_et -0.2877521E+00 Pxc 0.7736269E+01 Qxc -0.5788690E+01 3,-1 68 3 +1 1.563082 -0.284986 0.453998 Rho 0.9126575E-02 |GRAD(Rho)| 0.1551889E-16 GRAD(Rho)x 0.1303595E-17 GRAD(Rho)y -0.1447823E-16 GRAD(Rho)z -0.5432995E-17 Laplacian 0.3818981E-01 (-1/4)Del**2(Rho)) -0.9547452E-02 Diamond 0.1144389E-02 Metallicity 0.7191929E+00 Ellipticity -0.1427847E+01 Gb(Abramov) 0.7509378E-02 Vb(Abramov) -0.5471304E-02 Hb(Abramov) 0.2038074E-02 Ex_ueg -0.1408625E-02 Ec_ueg -0.3286016E-03 Delta_ex -0.1786212E-02 Delta_ec 0.5642382E-03 Delta_et -0.3894412E-02 Pxc 0.4286726E+01 Qxc -0.3165707E+01 3,+1 69 3 +1 2.412623 0.729128 1.418934 Rho 0.2552525E-01 |GRAD(Rho)| 0.3727091E-13 GRAD(Rho)x 0.3632052E-13 GRAD(Rho)y -0.8362582E-14 GRAD(Rho)z -0.8837167E-16 Laplacian 0.9459969E-01 (-1/4)Del**2(Rho)) -0.2364992E-01 Diamond 0.1077518E-01 Metallicity 0.1611908E+01 Ellipticity -0.2425954E+01 Gb(Abramov) 0.2212020E-01 Vb(Abramov) -0.2059047E-01 Hb(Abramov) 0.1529725E-02 Ex_ueg -0.5550666E-02 Ec_ueg -0.1115196E-02 Delta_ex -0.5709677E-02 Delta_ec 0.1236243E-02 Delta_et -0.1104821E-01 Pxc 0.4977301E+01 Qxc -0.4618573E+01 3,+1 70 3 -1 2.270193 0.820753 0.895117 Rho 0.2971793E-01 |GRAD(Rho)| 0.1132581E-15 GRAD(Rho)x -0.1000412E-15 GRAD(Rho)y 0.2057794E-16 GRAD(Rho)z 0.4894606E-16 Laplacian 0.1070535E+00 (-1/4)Del**2(Rho)) -0.2676337E-01 Diamond 0.2487562E-01 Metallicity 0.1835312E+01 Ellipticity 0.1773453E+00 Gb(Abramov) 0.2602877E-01 Vb(Abramov) -0.2529417E-01 Hb(Abramov) 0.7345989E-03 Ex_ueg -0.6798449E-02 Ec_ueg -0.1329067E-02 Delta_ex -0.7587724E-02 Delta_ec 0.2911369E-02 Delta_et -0.2668560E-01 Pxc 0.5115204E+01 Qxc -0.2606239E+01 3,-1 71 3 +1 2.298699 1.829037 1.181675 Rho 0.1474347E-01 |GRAD(Rho)| 0.2962265E-15 GRAD(Rho)x 0.1266196E-15 GRAD(Rho)y 0.1380524E-15 GRAD(Rho)z 0.2294758E-15 Laplacian 0.5005613E-01 (-1/4)Del**2(Rho)) -0.1251403E-01 Diamond 0.2854193E-02 Metallicity 0.1220363E+01 Ellipticity -0.2279767E+01 Gb(Abramov) 0.1088796E-01 Vb(Abramov) -0.9261897E-02 Hb(Abramov) 0.1626068E-02 Ex_ueg -0.2670042E-02 Ec_ueg -0.5876536E-03 Delta_ex -0.2641270E-02 Delta_ec 0.7253460E-03 Delta_et -0.5665826E-02 Pxc 0.4543565E+01 Qxc -0.3641393E+01 3,+1 72 3 +1 -1.490979 0.207424 -0.107680 Rho 0.1286997E-01 |GRAD(Rho)| 0.8307304E-14 GRAD(Rho)x -0.2387601E-14 GRAD(Rho)y -0.9443881E-15 GRAD(Rho)z 0.7900556E-14 Laplacian 0.5355031E-01 (-1/4)Del**2(Rho)) -0.1338758E-01 Diamond 0.2645840E-02 Metallicity 0.9095230E+00 Ellipticity -0.1652720E+01 Gb(Abramov) 0.1095444E-01 Vb(Abramov) -0.8521296E-02 Hb(Abramov) 0.2433141E-02 Ex_ueg -0.2227521E-02 Ec_ueg -0.4998773E-03 Delta_ex -0.2756115E-02 Delta_ec 0.8284510E-03 Delta_et -0.6220375E-02 Pxc 0.4456135E+01 Qxc -0.3326829E+01 3,+1 73 3 -1 -2.251181 1.973660 -1.839426 Rho 0.1754155E+00 |GRAD(Rho)| 0.1207728E-14 GRAD(Rho)x 0.9897682E-15 GRAD(Rho)y 0.7453890E-16 GRAD(Rho)z 0.6880483E-15 Laplacian 0.6817566E+00 (-1/4)Del**2(Rho)) -0.1704391E+00 Diamond 0.1675847E+01 Metallicity 0.5556022E+01 Ellipticity 0.4563047E-01 Gb(Abramov) 0.2714534E+00 Vb(Abramov) -0.3724676E+00 Hb(Abramov) -0.1010142E+00 Ex_ueg -0.7252301E-01 Ec_ueg -0.1008987E-01 Delta_ex -0.7618532E-01 Delta_ec 0.1674559E-01 Delta_et -0.2276772E+00 Pxc 0.7187705E+01 Qxc -0.4549574E+01 3,-1 74 3 -1 -1.479937 1.839513 1.216160 Rho 0.6681746E-02 |GRAD(Rho)| 0.1719539E-16 GRAD(Rho)x 0.1275072E-17 GRAD(Rho)y -0.1705778E-16 GRAD(Rho)z 0.1757246E-17 Laplacian 0.2813113E-01 (-1/4)Del**2(Rho)) -0.7032781E-02 Diamond 0.1295207E-02 Metallicity 0.5806431E+00 Ellipticity 0.8739034E+00 Gb(Abramov) 0.5369110E-02 Vb(Abramov) -0.3705439E-02 Hb(Abramov) 0.1663671E-02 Ex_ueg -0.9294763E-03 Ec_ueg -0.2199879E-03 Delta_ex -0.1686673E-02 Delta_ec 0.1253156E-02 Delta_et -0.7280835E-02 Pxc 0.4225124E+01 Qxc -0.1345940E+01 3,-1 75 3 +1 0.723025 -2.165775 0.563367 Rho 0.2874675E-01 |GRAD(Rho)| 0.2324508E-11 GRAD(Rho)x 0.8815953E-12 GRAD(Rho)y -0.2111611E-12 GRAD(Rho)z -0.2140453E-11 Laplacian 0.1186376E+00 (-1/4)Del**2(Rho)) -0.2965940E-01 Diamond 0.2015766E-01 Metallicity 0.1566891E+01 Ellipticity -0.7099598E+01 Gb(Abramov) 0.2751844E-01 Vb(Abramov) -0.2537748E-01 Hb(Abramov) 0.2140958E-02 Ex_ueg -0.6503844E-02 Ec_ueg -0.1279146E-02 Delta_ex -0.7782035E-02 Delta_ec 0.2230523E-02 Delta_et -0.2033795E-01 Pxc 0.5084520E+01 Qxc -0.3488883E+01 3,+1 76 3 -1 -0.505868 0.515428 2.865252 Rho 0.7281084E-02 |GRAD(Rho)| 0.1342295E-16 GRAD(Rho)x 0.7853689E-17 GRAD(Rho)y 0.2002809E-17 GRAD(Rho)z 0.1069972E-16 Laplacian 0.3109117E-01 (-1/4)Del**2(Rho)) -0.7772791E-02 Diamond 0.1677042E-02 Metallicity 0.6062283E+00 Ellipticity 0.3640706E+00 Gb(Abramov) 0.5967209E-02 Vb(Abramov) -0.4161626E-02 Hb(Abramov) 0.1805583E-02 Ex_ueg -0.1042269E-02 Ec_ueg -0.2463604E-03 Delta_ex -0.1932481E-02 Delta_ec 0.1455709E-02 Delta_et -0.8665486E-02 Pxc 0.4230668E+01 Qxc -0.1327519E+01 3,-1 77 3 -1 0.649599 -2.684304 -1.590987 Rho 0.2450193E+00 |GRAD(Rho)| 0.1337130E-10 GRAD(Rho)x -0.1077098E-10 GRAD(Rho)y -0.5732156E-11 GRAD(Rho)z -0.5469910E-11 Laplacian 0.9213391E+00 (-1/4)Del**2(Rho)) -0.2303348E+00 Diamond 0.3305426E+01 Metallicity 0.7175641E+01 Ellipticity 0.2147820E-01 Gb(Abramov) 0.4290232E+00 Vb(Abramov) -0.6277115E+00 Hb(Abramov) -0.1986884E+00 Ex_ueg -0.1132362E+00 Ec_ueg -0.1478677E-01 Delta_ex -0.1117379E+00 Delta_ec 0.1990173E-01 Delta_et -0.2743727E+00 Pxc 0.7657941E+01 Qxc -0.5614479E+01 3,-1 78 3 -1 1.096240 -1.976952 2.566815 Rho 0.1648900E+00 |GRAD(Rho)| 0.2622043E-15 GRAD(Rho)x -0.7242471E-16 GRAD(Rho)y -0.2481197E-15 GRAD(Rho)z -0.4407282E-16 Laplacian 0.6990520E+00 (-1/4)Del**2(Rho)) -0.1747630E+00 Diamond 0.1579738E+01 Metallicity 0.4887582E+01 Ellipticity 0.1368432E-01 Gb(Abramov) 0.2588701E+00 Vb(Abramov) -0.3429772E+00 Hb(Abramov) -0.8410709E-01 Ex_ueg -0.6677963E-01 Ec_ueg -0.9403402E-02 Delta_ex -0.7678460E-01 Delta_ec 0.1720223E-01 Delta_et -0.2315394E+00 Pxc 0.7101646E+01 Qxc -0.4463643E+01 3,-1 79 3 -1 1.354299 -1.386891 -1.729208 Rho 0.1341411E+00 |GRAD(Rho)| 0.5159178E-15 GRAD(Rho)x 0.6277954E-16 GRAD(Rho)y -0.3553066E-15 GRAD(Rho)z 0.3687643E-15 Laplacian 0.5614494E+00 (-1/4)Del**2(Rho)) -0.1403623E+00 Diamond 0.1016634E+01 Metallicity 0.4314256E+01 Ellipticity 0.1256113E-01 Gb(Abramov) 0.1945014E+00 Vb(Abramov) -0.2486405E+00 Hb(Abramov) -0.5413907E-01 Ex_ueg -0.5071476E-01 Ec_ueg -0.7436185E-02 Delta_ex -0.5892453E-01 Delta_ec 0.1508935E-01 Delta_et -0.1984434E+00 Pxc 0.6819998E+01 Qxc -0.3905040E+01 3,-1 80 3 +3 1.805253 -0.827000 1.289820 Rho 0.4682278E-02 |GRAD(Rho)| 0.2541393E-15 GRAD(Rho)x 0.1586594E-15 GRAD(Rho)y 0.1595442E-15 GRAD(Rho)z 0.1181509E-15 Laplacian 0.1929770E-01 (-1/4)Del**2(Rho)) -0.4824424E-02 Diamond 0.2055453E-03 Metallicity 0.4679538E+00 Ellipticity -0.1724632E+00 Gb(Abramov) 0.3592551E-02 Vb(Abramov) -0.2360677E-02 Hb(Abramov) 0.1231873E-02 Ex_ueg -0.5785327E-03 Ec_ueg -0.1332656E-03 Delta_ex -0.7381856E-03 Delta_ec 0.2340534E-03 Delta_et -0.1398339E-02 Pxc 0.4341200E+01 Qxc -0.3153919E+01 3,+3 81 3 -1 1.531129 0.739591 2.422098 Rho 0.6175182E-01 |GRAD(Rho)| 0.1031513E-13 GRAD(Rho)x 0.4538566E-14 GRAD(Rho)y -0.1098946E-14 GRAD(Rho)z 0.9197589E-14 Laplacian 0.2498805E+00 (-1/4)Del**2(Rho)) -0.6247012E-01 Diamond 0.1696230E+00 Metallicity 0.2660503E+01 Ellipticity 0.2355262E-01 Gb(Abramov) 0.6934707E-01 Vb(Abramov) -0.7622403E-01 Hb(Abramov) -0.6876954E-02 Ex_ueg -0.1802678E-01 Ec_ueg -0.3074088E-02 Delta_ex -0.2172745E-01 Delta_ec 0.7482510E-02 Delta_et -0.8331593E-01 Pxc 0.5864106E+01 Qxc -0.2903764E+01 3,-1 82 3 +1 1.681743 2.129127 1.917682 Rho 0.2056771E-01 |GRAD(Rho)| 0.1226975E-16 GRAD(Rho)x -0.1234474E-17 GRAD(Rho)y 0.1063337E-16 GRAD(Rho)z 0.5996187E-17 Laplacian 0.7498571E-01 (-1/4)Del**2(Rho)) -0.1874643E-01 Diamond 0.7184966E-02 Metallicity 0.1418877E+01 Ellipticity -0.3212936E+01 Gb(Abramov) 0.1693076E-01 Vb(Abramov) -0.1511510E-01 Hb(Abramov) 0.1815664E-02 Ex_ueg -0.4161978E-02 Ec_ueg -0.8682550E-03 Delta_ex -0.4384174E-02 Delta_ec 0.1193576E-02 Delta_et -0.1006597E-01 Pxc 0.4793497E+01 Qxc -0.3673142E+01 3,+1 83 3 -1 1.073610 0.638674 3.854411 Rho 0.1584209E+00 |GRAD(Rho)| 0.1544371E-11 GRAD(Rho)x -0.1423756E-11 GRAD(Rho)y 0.2199020E-12 GRAD(Rho)z 0.5564546E-12 Laplacian 0.6206888E+00 (-1/4)Del**2(Rho)) -0.1551722E+00 Diamond 0.1371494E+01 Metallicity 0.5149442E+01 Ellipticity 0.1413069E+00 Gb(Abramov) 0.2366232E+00 Vb(Abramov) -0.3180741E+00 Hb(Abramov) -0.8145097E-01 Ex_ueg -0.6330944E-01 Ec_ueg -0.8984736E-02 Delta_ex -0.6782332E-01 Delta_ec 0.1600377E-01 Delta_et -0.2157822E+00 Pxc 0.7046333E+01 Qxc -0.4237960E+01 3,-1 84 3 -1 1.224313 0.254958 -2.294700 Rho 0.1601325E+00 |GRAD(Rho)| 0.1852432E-13 GRAD(Rho)x 0.1602701E-13 GRAD(Rho)y -0.6367845E-14 GRAD(Rho)z 0.6762830E-14 Laplacian 0.6896509E+00 (-1/4)Del**2(Rho)) -0.1724127E+00 Diamond 0.1506450E+01 Metallicity 0.4718274E+01 Ellipticity 0.1177677E-01 Gb(Abramov) 0.2505236E+00 Vb(Abramov) -0.3286344E+00 Hb(Abramov) -0.7811085E-01 Ex_ueg -0.6422309E-01 Ec_ueg -0.9095266E-02 Delta_ex -0.7521879E-01 Delta_ec 0.1712759E-01 Delta_et -0.2297809E+00 Pxc 0.7061155E+01 Qxc -0.4391675E+01 3,-1 85 3 -1 3.486095 1.735199 0.636183 Rho 0.8105982E-01 |GRAD(Rho)| 0.5186582E-16 GRAD(Rho)x 0.3730886E-16 GRAD(Rho)y 0.7396292E-17 GRAD(Rho)z 0.3526198E-16 Laplacian 0.3336361E+00 (-1/4)Del**2(Rho)) -0.8340903E-01 Diamond 0.3205183E+00 Metallicity 0.3135808E+01 Ellipticity 0.3845720E-01 Gb(Abramov) 0.9919847E-01 Vb(Abramov) -0.1149879E+00 Hb(Abramov) -0.1578944E-01 Ex_ueg -0.2590951E-01 Ec_ueg -0.4192813E-02 Delta_ex -0.3095167E-01 Delta_ec 0.9673450E-02 Delta_et -0.1149142E+00 Pxc 0.6179506E+01 Qxc -0.3199652E+01 3,-1 86 3 +1 -0.131401 0.556512 2.662350 Rho 0.6754875E-02 |GRAD(Rho)| 0.5501573E-13 GRAD(Rho)x 0.3782998E-13 GRAD(Rho)y 0.2302847E-13 GRAD(Rho)z 0.3263911E-13 Laplacian 0.3099563E-01 (-1/4)Del**2(Rho)) -0.7748907E-02 Diamond 0.9260729E-03 Metallicity 0.5366299E+00 Ellipticity -0.1753689E+01 Gb(Abramov) 0.5858987E-02 Vb(Abramov) -0.3969067E-02 Hb(Abramov) 0.1889920E-02 Ex_ueg -0.9430646E-03 Ec_ueg -0.2231967E-03 Delta_ex -0.1537424E-02 Delta_ec 0.8012501E-03 Delta_et -0.4829000E-02 Pxc 0.4225262E+01 Qxc -0.1918782E+01 3,+1 87 3 -1 1.540924 1.410605 -3.230713 Rho 0.2560280E+00 |GRAD(Rho)| 0.2666937E-12 GRAD(Rho)x -0.1189434E-12 GRAD(Rho)y -0.4562141E-13 GRAD(Rho)z 0.2343004E-12 Laplacian 0.9333027E+00 (-1/4)Del**2(Rho)) -0.2333257E+00 Diamond 0.3545760E+01 Metallicity 0.7622017E+01 Ellipticity 0.3525671E-02 Gb(Abramov) 0.4519525E+00 Vb(Abramov) -0.6705793E+00 Hb(Abramov) -0.2186268E+00 Ex_ueg -0.1200702E+00 Ec_ueg -0.1555412E-01 Delta_ex -0.1145805E+00 Delta_ec 0.2002578E-01 Delta_et -0.2769132E+00 Pxc 0.7719511E+01 Qxc -0.5721651E+01 3,-1 88 3 -1 1.479950 3.688825 1.156147 Rho 0.1668217E+00 |GRAD(Rho)| 0.1009464E-14 GRAD(Rho)x -0.7527616E-15 GRAD(Rho)y -0.4293576E-15 GRAD(Rho)z -0.5177065E-15 Laplacian 0.7187620E+00 (-1/4)Del**2(Rho)) -0.1796905E+00 Diamond 0.1640688E+01 Metallicity 0.4846731E+01 Ellipticity 0.1904679E-01 Gb(Abramov) 0.2649456E+00 Vb(Abramov) -0.3502007E+00 Hb(Abramov) -0.8525509E-01 Ex_ueg -0.6782479E-01 Ec_ueg -0.9528902E-02 Delta_ex -0.7912328E-01 Delta_ec 0.1753450E-01 Delta_et -0.2360696E+00 Pxc 0.7117797E+01 Qxc -0.4512435E+01 3,-1 89 3 -1 1.880809 1.353006 -1.743163 Rho 0.1568982E+00 |GRAD(Rho)| 0.1789137E-15 GRAD(Rho)x -0.1508396E-15 GRAD(Rho)y 0.1156708E-16 GRAD(Rho)z -0.9551821E-16 Laplacian 0.6527692E+00 (-1/4)Del**2(Rho)) -0.1631923E+00 Diamond 0.1397925E+01 Metallicity 0.4818185E+01 Ellipticity 0.1653235E-01 Gb(Abramov) 0.2398433E+00 Vb(Abramov) -0.3164943E+00 Hb(Abramov) -0.7665102E-01 Ex_ueg -0.6249938E-01 Ec_ueg -0.8886551E-02 Delta_ex -0.7089853E-01 Delta_ec 0.1640539E-01 Delta_et -0.2197894E+00 Pxc 0.7033030E+01 Qxc -0.4321661E+01 3,-1 90 3 +3 2.538470 1.686852 1.845282 Rho 0.1138303E-01 |GRAD(Rho)| 0.1834011E-16 GRAD(Rho)x 0.1356991E-16 GRAD(Rho)y 0.9251231E-17 GRAD(Rho)z -0.8162832E-17 Laplacian 0.4619941E-01 (-1/4)Del**2(Rho)) -0.1154985E-01 Diamond 0.8032360E-03 Metallicity 0.8591580E+00 Ellipticity -0.3864255E+00 Gb(Abramov) 0.9353760E-02 Vb(Abramov) -0.7157667E-02 Hb(Abramov) 0.2196093E-02 Ex_ueg -0.1891162E-02 Ec_ueg -0.4311628E-03 Delta_ex -0.1954711E-02 Delta_ec 0.9107574E-04 Delta_et -0.1075630E-02 Pxc 0.4386190E+01 Qxc -0.2146247E+02 3,+3 91 3 +1 2.907955 1.810071 2.082175 Rho 0.1239215E-01 |GRAD(Rho)| 0.1396188E-16 GRAD(Rho)x -0.8803191E-17 GRAD(Rho)y 0.8363429E-17 GRAD(Rho)z -0.6891369E-17 Laplacian 0.5267761E-01 (-1/4)Del**2(Rho)) -0.1316940E-01 Diamond 0.1914860E-02 Metallicity 0.8680902E+00 Ellipticity -0.1296639E+01 Gb(Abramov) 0.1068497E-01 Vb(Abramov) -0.8200544E-02 Hb(Abramov) 0.2484429E-02 Ex_ueg -0.2117941E-02 Ec_ueg -0.4777021E-03 Delta_ex -0.2530821E-02 Delta_ec 0.5398508E-03 Delta_et -0.4188551E-02 Pxc 0.4433602E+01 Qxc -0.4688002E+01 3,+1 92 3 -1 2.075730 1.552572 3.389055 Rho 0.1170778E+00 |GRAD(Rho)| 0.6046721E-16 GRAD(Rho)x 0.5359177E-17 GRAD(Rho)y 0.1811973E-16 GRAD(Rho)z -0.5743900E-16 Laplacian 0.4575440E+00 (-1/4)Del**2(Rho)) -0.1143860E+00 Diamond 0.6972159E+00 Metallicity 0.4219921E+01 Ellipticity 0.9234658E-02 Gb(Abramov) 0.1567073E+00 Vb(Abramov) -0.1990287E+00 Hb(Abramov) -0.4232133E-01 Ex_ueg -0.4230104E-01 Ec_ueg -0.6370702E-02 Delta_ex -0.4640078E-01 Delta_ec 0.1253786E-01 Delta_et -0.1607976E+00 Pxc 0.6639933E+01 Qxc -0.3700853E+01 3,-1 93 3 +1 1.530546 2.590846 -0.377234 Rho 0.4318125E-02 |GRAD(Rho)| 0.3553912E-17 GRAD(Rho)x -0.2813107E-17 GRAD(Rho)y 0.1702875E-17 GRAD(Rho)z 0.1347937E-17 Laplacian 0.1780392E-01 (-1/4)Del**2(Rho)) -0.4450980E-02 Diamond 0.3248880E-03 Metallicity 0.4431895E+00 Ellipticity -0.2018934E+01 Gb(Abramov) 0.3296091E-02 Vb(Abramov) -0.2141203E-02 Hb(Abramov) 0.1154889E-02 Ex_ueg -0.5193323E-03 Ec_ueg -0.1176880E-03 Delta_ex -0.8426447E-03 Delta_ec 0.5282573E-03 Delta_et -0.2758385E-02 Pxc 0.4412789E+01 Qxc -0.1595141E+01 3,+1 94 3 -1 2.974585 1.077571 -0.467174 Rho 0.1351520E+00 |GRAD(Rho)| 0.6271514E-14 GRAD(Rho)x -0.4033056E-14 GRAD(Rho)y 0.3470111E-14 GRAD(Rho)z -0.3320342E-14 Laplacian 0.5573760E+00 (-1/4)Del**2(Rho)) -0.1393440E+00 Diamond 0.1006932E+01 Metallicity 0.4400503E+01 Ellipticity 0.2132162E-01 Gb(Abramov) 0.1950933E+00 Vb(Abramov) -0.2508426E+00 Hb(Abramov) -0.5574928E-01 Ex_ueg -0.5122496E-01 Ec_ueg -0.7499914E-02 Delta_ex -0.5847151E-01 Delta_ec 0.1471874E-01 Delta_et -0.1933573E+00 Pxc 0.6830073E+01 Qxc -0.3972589E+01 3,-1 95 3 -1 4.380432 0.617604 0.075045 Rho 0.2534865E+00 |GRAD(Rho)| 0.2230342E-14 GRAD(Rho)x -0.2007075E-14 GRAD(Rho)y 0.6755427E-15 GRAD(Rho)z 0.6997983E-15 Laplacian 0.8999128E+00 (-1/4)Del**2(Rho)) -0.2249782E+00 Diamond 0.3401642E+01 Metallicity 0.7774469E+01 Ellipticity 0.3974304E-02 Gb(Abramov) 0.4414998E+00 Vb(Abramov) -0.6580214E+00 Hb(Abramov) -0.2165216E+00 Ex_ueg -0.1184836E+00 Ec_ueg -0.1537637E-01 Delta_ex -0.1103081E+00 Delta_ec 0.1957683E-01 Delta_et -0.2716656E+00 Pxc 0.7705560E+01 Qxc -0.5634625E+01 3,-1 96 3 +1 -1.282349 1.978502 -1.095603 Rho 0.2487423E-01 |GRAD(Rho)| 0.3541412E-16 GRAD(Rho)x 0.7391615E-17 GRAD(Rho)y -0.3371468E-16 GRAD(Rho)z 0.7927444E-17 Laplacian 0.9593219E-01 (-1/4)Del**2(Rho)) -0.2398305E-01 Diamond 0.1274715E-01 Metallicity 0.1522526E+01 Ellipticity -0.4532523E+01 Gb(Abramov) 0.2207450E-01 Vb(Abramov) -0.2016596E-01 Hb(Abramov) 0.1908545E-02 Ex_ueg -0.5362713E-02 Ec_ueg -0.1082384E-02 Delta_ex -0.5989822E-02 Delta_ec 0.1683942E-02 Delta_et -0.1483294E-01 Pxc 0.4954539E+01 Qxc -0.3557025E+01 3,+1 97 3 -1 -0.516493 2.409035 -0.542078 Rho 0.4748932E-01 |GRAD(Rho)| 0.4816227E-16 GRAD(Rho)x -0.2042059E-16 GRAD(Rho)y 0.4298311E-16 GRAD(Rho)z -0.7419982E-17 Laplacian 0.1873174E+00 (-1/4)Del**2(Rho)) -0.4682934E-01 Diamond 0.8751401E-01 Metallicity 0.2291017E+01 Ellipticity 0.2518879E-01 Gb(Abramov) 0.4910070E-01 Vb(Abramov) -0.5137206E-01 Hb(Abramov) -0.2271359E-02 Ex_ueg -0.1270125E-01 Ec_ueg -0.2276570E-02 Delta_ex -0.1517315E-01 Delta_ec 0.5499428E-02 Delta_et -0.5719212E-01 Pxc 0.5579115E+01 Qxc -0.2759043E+01 3,-1 98 3 +1 -1.275079 1.851181 0.977359 Rho 0.6507059E-02 |GRAD(Rho)| 0.1308482E-16 GRAD(Rho)x -0.1970505E-17 GRAD(Rho)y 0.1114583E-16 GRAD(Rho)z -0.6565064E-17 Laplacian 0.2881074E-01 (-1/4)Del**2(Rho)) -0.7202685E-02 Diamond 0.9126361E-03 Metallicity 0.5424587E+00 Ellipticity -0.2287895E+01 Gb(Abramov) 0.5452983E-02 Vb(Abramov) -0.3703281E-02 Hb(Abramov) 0.1749702E-02 Ex_ueg -0.8972182E-03 Ec_ueg -0.2123333E-03 Delta_ex -0.1479211E-02 Delta_ec 0.8546542E-03 Delta_et -0.5042987E-02 Pxc 0.4225518E+01 Qxc -0.1730771E+01 3,+1 99 3 -1 -0.093473 3.313625 -1.362452 Rho 0.1501008E+00 |GRAD(Rho)| 0.4487055E-09 GRAD(Rho)x 0.2688056E-09 GRAD(Rho)y -0.1413030E-09 GRAD(Rho)z -0.3303235E-09 Laplacian 0.5924044E+00 (-1/4)Del**2(Rho)) -0.1481011E+00 Diamond 0.1205925E+01 Metallicity 0.4931356E+01 Ellipticity 0.4445989E-01 Gb(Abramov) 0.2204573E+00 Vb(Abramov) -0.2928135E+00 Hb(Abramov) -0.7235618E-01 Ex_ueg -0.5891541E-01 Ec_ueg -0.8449965E-02 Delta_ex -0.6367343E-01 Delta_ec 0.1510720E-01 Delta_et -0.2013079E+00 Pxc 0.6972267E+01 Qxc -0.4214773E+01 3,-1 100 3 -1 0.128744 1.025838 -2.747568 Rho 0.1086491E+00 |GRAD(Rho)| 0.2147471E-15 GRAD(Rho)x 0.2142926E-15 GRAD(Rho)y -0.1233280E-16 GRAD(Rho)z -0.6552647E-17 Laplacian 0.4309578E+00 (-1/4)Del**2(Rho)) -0.1077394E+00 Diamond 0.5964910E+00 Metallicity 0.3955688E+01 Ellipticity 0.8616927E-02 Gb(Abramov) 0.1428569E+00 Vb(Abramov) -0.1779744E+00 Hb(Abramov) -0.3511746E-01 Ex_ueg -0.3829011E-01 Ec_ueg -0.5851898E-02 Delta_ex -0.4288496E-01 Delta_ec 0.1190956E-01 Delta_et -0.1504907E+00 Pxc 0.6543195E+01 Qxc -0.3600885E+01 3,-1 101 3 -1 -0.647840 0.357514 1.111774 Rho 0.2205991E+00 |GRAD(Rho)| 0.1688202E-15 GRAD(Rho)x -0.8962731E-16 GRAD(Rho)y 0.1656307E-16 GRAD(Rho)z -0.1421016E-15 Laplacian 0.8929955E+00 (-1/4)Del**2(Rho)) -0.2232489E+00 Diamond 0.3042882E+01 Metallicity 0.6214936E+01 Ellipticity 0.4277057E-01 Gb(Abramov) 0.3800788E+00 Vb(Abramov) -0.5369088E+00 Hb(Abramov) -0.1568300E+00 Ex_ueg -0.9844415E-01 Ec_ueg -0.1310830E-01 Delta_ex -0.1066809E+00 Delta_ec 0.2222874E-01 Delta_et -0.3147118E+00 Pxc 0.7510062E+01 Qxc -0.4799235E+01 3,-1 102 3 +1 0.157517 2.029248 -1.354354 Rho 0.3174060E-01 |GRAD(Rho)| 0.1956805E-15 GRAD(Rho)x 0.1539304E-15 GRAD(Rho)y 0.1876760E-16 GRAD(Rho)z -0.1193486E-15 Laplacian 0.1328634E+00 (-1/4)Del**2(Rho)) -0.3321586E-01 Diamond 0.2536679E-01 Metallicity 0.1650313E+01 Ellipticity -0.6764448E+01 Gb(Abramov) 0.3128000E-01 Vb(Abramov) -0.2934413E-01 Hb(Abramov) 0.1935861E-02 Ex_ueg -0.7422300E-02 Ec_ueg -0.1433734E-02 Delta_ex -0.8908182E-02 Delta_ec 0.2426935E-02 Delta_et -0.2267658E-01 Pxc 0.5176902E+01 Qxc -0.3670548E+01 3,+1 103 3 -1 0.380663 1.242819 -1.424130 Rho 0.4886944E-01 |GRAD(Rho)| 0.2828661E-14 GRAD(Rho)x 0.1581337E-14 GRAD(Rho)y -0.7119519E-15 GRAD(Rho)z -0.2234686E-14 Laplacian 0.1916777E+00 (-1/4)Del**2(Rho)) -0.4791944E-01 Diamond 0.9251385E-01 Metallicity 0.2348391E+01 Ellipticity 0.2535374E-01 Gb(Abramov) 0.5070189E-01 Vb(Abramov) -0.5348434E-01 Hb(Abramov) -0.2782451E-02 Ex_ueg -0.1319577E-01 Ec_ueg -0.2352477E-02 Delta_ex -0.1561238E-01 Delta_ec 0.5579070E-02 Delta_et -0.5844397E-01 Pxc 0.5609311E+01 Qxc -0.2798384E+01 3,-1 104 3 -1 1.011940 -3.024784 1.267399 Rho 0.1777535E+00 |GRAD(Rho)| 0.3374652E-15 GRAD(Rho)x 0.4870778E-16 GRAD(Rho)y -0.2879912E-16 GRAD(Rho)z -0.3326874E-15 Laplacian 0.6796066E+00 (-1/4)Del**2(Rho)) -0.1699017E+00 Diamond 0.1696650E+01 Metallicity 0.5697958E+01 Ellipticity 0.5474855E-01 Gb(Abramov) 0.2746165E+00 Vb(Abramov) -0.3793314E+00 Hb(Abramov) -0.1047149E+00 Ex_ueg -0.7381467E-01 Ec_ueg -0.1024322E-01 Delta_ex -0.7619213E-01 Delta_ec 0.1662553E-01 Delta_et -0.2263492E+00 Pxc 0.7206195E+01 Qxc -0.4582840E+01 3,-1 105 3 -1 1.377589 -2.800095 -0.273498 Rho 0.1154186E+00 |GRAD(Rho)| 0.2820745E-15 GRAD(Rho)x -0.8877752E-17 GRAD(Rho)y -0.9158120E-16 GRAD(Rho)z 0.2666460E-15 Laplacian 0.4559363E+00 (-1/4)Del**2(Rho)) -0.1139841E+00 Diamond 0.6888520E+00 Metallicity 0.4135250E+01 Ellipticity 0.1975323E-01 Gb(Abramov) 0.1545482E+00 Vb(Abramov) -0.1951122E+00 Hb(Abramov) -0.4056408E-01 Ex_ueg -0.4150362E-01 Ec_ueg -0.6268168E-02 Delta_ex -0.4616546E-01 Delta_ec 0.1268397E-01 Delta_et -0.1624763E+00 Pxc 0.6621331E+01 Qxc -0.3639670E+01 3,-1 106 3 -1 2.560199 4.362664 2.057120 Rho 0.2548166E+00 |GRAD(Rho)| 0.4579274E-15 GRAD(Rho)x -0.2325072E-15 GRAD(Rho)y -0.3782781E-15 GRAD(Rho)z -0.1119981E-15 Laplacian 0.9008569E+00 (-1/4)Del**2(Rho)) -0.2252142E+00 Diamond 0.3429457E+01 Metallicity 0.7834362E+01 Ellipticity 0.5712052E-02 Gb(Abramov) 0.4442111E+00 Vb(Abramov) -0.6632080E+00 Hb(Abramov) -0.2189969E+00 Ex_ueg -0.1193133E+00 Ec_ueg -0.1546935E-01 Delta_ex -0.1105892E+00 Delta_ec 0.1958995E-01 Delta_et -0.2719876E+00 Pxc 0.7712881E+01 Qxc -0.5645198E+01 3,-1 107 3 -1 -1.462312 0.912536 -2.625955 Rho 0.1811025E+00 |GRAD(Rho)| 0.9470018E-12 GRAD(Rho)x -0.8151861E-12 GRAD(Rho)y 0.1333221E-12 GRAD(Rho)z 0.4631515E-12 Laplacian 0.6987573E+00 (-1/4)Del**2(Rho)) -0.1746893E+00 Diamond 0.1782173E+01 Metallicity 0.5716905E+01 Ellipticity 0.4642494E-01 Gb(Abramov) 0.2829066E+00 Vb(Abramov) -0.3911239E+00 Hb(Abramov) -0.1082173E+00 Ex_ueg -0.7567476E-01 Ec_ueg -0.1046344E-01 Delta_ex -0.7869320E-01 Delta_ec 0.1698523E-01 Delta_et -0.2316366E+00 Pxc 0.7232301E+01 Qxc -0.4633038E+01 3,-1 108 3 +1 -0.973757 -1.621568 0.991244 Rho 0.1904720E-01 |GRAD(Rho)| 0.8758761E-15 GRAD(Rho)x -0.8754618E-15 GRAD(Rho)y -0.1496851E-16 GRAD(Rho)z -0.2239503E-16 Laplacian 0.6907891E-01 (-1/4)Del**2(Rho)) -0.1726973E-01 Diamond 0.4591608E-02 Metallicity 0.1355146E+01 Ellipticity -0.1718378E+01 Gb(Abramov) 0.1541365E-01 Vb(Abramov) -0.1355758E-01 Hb(Abramov) 0.1856074E-02 Ex_ueg -0.3756873E-02 Ec_ueg -0.7939432E-03 Delta_ex -0.3744438E-02 Delta_ec 0.7195004E-03 Delta_et -0.6114910E-02 Pxc 0.4731917E+01 Qxc -0.5204219E+01 3,+1 109 3 -1 1.745237 -0.471302 3.199607 Rho 0.1304236E+00 |GRAD(Rho)| 0.3384810E-15 GRAD(Rho)x 0.2516704E-16 GRAD(Rho)y 0.3292586E-15 GRAD(Rho)z -0.7432884E-16 Laplacian 0.5522191E+00 (-1/4)Del**2(Rho)) -0.1380548E+00 Diamond 0.9630182E+00 Metallicity 0.4185641E+01 Ellipticity 0.2143272E-01 Gb(Abramov) 0.1883445E+00 Vb(Abramov) -0.2386342E+00 Hb(Abramov) -0.5028971E-01 Ex_ueg -0.4884948E-01 Ec_ueg -0.7202384E-02 Delta_ex -0.5752169E-01 Delta_ec 0.1486106E-01 Delta_et -0.1943872E+00 Pxc 0.6782405E+01 Qxc -0.3870632E+01 3,-1 110 3 -1 1.660131 2.207034 1.680842 Rho 0.2083308E-01 |GRAD(Rho)| 0.3480185E-11 GRAD(Rho)x -0.1361172E-11 GRAD(Rho)y -0.3191031E-11 GRAD(Rho)z -0.2760802E-12 Laplacian 0.7505419E-01 (-1/4)Del**2(Rho)) -0.1876355E-01 Diamond 0.9579793E-02 Metallicity 0.1448196E+01 Ellipticity 0.1151435E+01 Gb(Abramov) 0.1703791E-01 Vb(Abramov) -0.1531228E-01 Hb(Abramov) 0.1725634E-02 Ex_ueg -0.4233728E-02 Ec_ueg -0.8812958E-03 Delta_ex -0.4716223E-02 Delta_ec 0.1753567E-02 Delta_et -0.1462761E-01 Pxc 0.4803980E+01 Qxc -0.2689502E+01 3,-1 111 3 -1 2.929565 3.089857 1.314653 Rho 0.2100372E+00 |GRAD(Rho)| 0.2120211E-13 GRAD(Rho)x 0.2931032E-14 GRAD(Rho)y -0.1876665E-13 GRAD(Rho)z -0.9420795E-14 Laplacian 0.7900812E+00 (-1/4)Del**2(Rho)) -0.1975203E+00 Diamond 0.2411722E+01 Metallicity 0.6472944E+01 Ellipticity 0.4560664E-01 Gb(Abramov) 0.3447698E+00 Vb(Abramov) -0.4920194E+00 Hb(Abramov) -0.1472495E+00 Ex_ueg -0.9221043E-01 Ec_ueg -0.1239252E-01 Delta_ex -0.9241593E-01 Delta_ec 0.1849492E-01 Delta_et -0.2557751E+00 Pxc 0.7440816E+01 Qxc -0.4996829E+01 3,-1 112 3 -1 -2.592056 -0.841682 -0.058576 Rho 0.8762093E-01 |GRAD(Rho)| 0.2360217E-15 GRAD(Rho)x 0.4343416E-16 GRAD(Rho)y 0.1810618E-15 GRAD(Rho)z -0.1450391E-15 Laplacian 0.3994391E+00 (-1/4)Del**2(Rho)) -0.9985977E-01 Diamond 0.4482413E+00 Metallicity 0.2982009E+01 Ellipticity 0.1319375E-01 Gb(Abramov) 0.1162036E+00 Vb(Abramov) -0.1325475E+00 Hb(Abramov) -0.1634387E-01 Ex_ueg -0.2874279E-01 Ec_ueg -0.4581487E-02 Delta_ex -0.3826190E-01 Delta_ec 0.1236235E-01 Delta_et -0.1503061E+00 Pxc 0.6273680E+01 Qxc -0.3095034E+01 3,-1 113 3 -1 -1.267138 3.484741 0.227620 Rho 0.1568426E+00 |GRAD(Rho)| 0.3889944E-14 GRAD(Rho)x -0.3145271E-14 GRAD(Rho)y 0.1366888E-14 GRAD(Rho)z -0.1835907E-14 Laplacian 0.6016785E+00 (-1/4)Del**2(Rho)) -0.1504196E+00 Diamond 0.1315442E+01 Metallicity 0.5224228E+01 Ellipticity 0.1258658E+00 Gb(Abramov) 0.2312508E+00 Vb(Abramov) -0.3120820E+00 Hb(Abramov) -0.8083119E-01 Ex_ueg -0.6246985E-01 Ec_ueg -0.8882969E-02 Delta_ex -0.6560165E-01 Delta_ec 0.1558319E-01 Delta_et -0.2098952E+00 Pxc 0.7032542E+01 Qxc -0.4209769E+01 3,-1 114 3 -1 -0.879281 4.524984 -0.812427 Rho 0.2612563E+00 |GRAD(Rho)| 0.5221540E-15 GRAD(Rho)x -0.2226409E-15 GRAD(Rho)y 0.4714111E-15 GRAD(Rho)z -0.2911083E-16 Laplacian 0.9608379E+00 (-1/4)Del**2(Rho)) -0.2402095E+00 Diamond 0.3751341E+01 Metallicity 0.7657275E+01 Ellipticity 0.6886340E-02 Gb(Abramov) 0.4666980E+00 Vb(Abramov) -0.6931865E+00 Hb(Abramov) -0.2264885E+00 Ex_ueg -0.1233504E+00 Ec_ueg -0.1592086E-01 Delta_ex -0.1186439E+00 Delta_ec 0.2058133E-01 Delta_et -0.2851056E+00 Pxc 0.7747723E+01 Qxc -0.5764640E+01 3,-1 115 3 -1 -0.221402 0.743989 0.238194 Rho 0.1920552E+00 |GRAD(Rho)| 0.1503588E-13 GRAD(Rho)x 0.1848205E-14 GRAD(Rho)y -0.8168476E-14 GRAD(Rho)z 0.1248750E-13 Laplacian 0.6336662E+00 (-1/4)Del**2(Rho)) -0.1584165E+00 Diamond 0.1940912E+01 Metallicity 0.6952317E+01 Ellipticity 0.4628475E-02 Gb(Abramov) 0.2891714E+00 Vb(Abramov) -0.4199262E+00 Hb(Abramov) -0.1307548E+00 Ex_ueg -0.8183768E-01 Ec_ueg -0.1118812E-01 Delta_ex -0.7390952E-01 Delta_ec 0.1780790E-01 Delta_et -0.2528509E+00 Pxc 0.7314695E+01 Qxc -0.4150379E+01 3,-1 116 3 -1 -2.649017 -2.326764 0.281524 Rho 0.2161706E+00 |GRAD(Rho)| 0.1297505E-13 GRAD(Rho)x 0.9370217E-14 GRAD(Rho)y -0.4120402E-14 GRAD(Rho)z -0.7973277E-14 Laplacian 0.8220745E+00 (-1/4)Del**2(Rho)) -0.2055186E+00 Diamond 0.2544296E+01 Metallicity 0.6526742E+01 Ellipticity 0.2607681E-01 Gb(Abramov) 0.3605736E+00 Vb(Abramov) -0.5156286E+00 Hb(Abramov) -0.1550550E+00 Ex_ueg -0.9581804E-01 Ec_ueg -0.1280743E-01 Delta_ex -0.9654427E-01 Delta_ec 0.1850618E-01 Delta_et -0.2542494E+00 Pxc 0.7481440E+01 Qxc -0.5216865E+01 3,-1 117 3 -1 -1.294738 1.133572 -1.285325 Rho 0.3599635E-01 |GRAD(Rho)| 0.2036335E-13 GRAD(Rho)x -0.1562891E-13 GRAD(Rho)y -0.1824212E-14 GRAD(Rho)z -0.1292576E-13 Laplacian 0.1391246E+00 (-1/4)Del**2(Rho)) -0.3478116E-01 Diamond 0.4283591E-01 Metallicity 0.1943748E+01 Ellipticity 0.2263984E-01 Gb(Abramov) 0.3445508E-01 Vb(Abramov) -0.3412899E-01 Hb(Abramov) 0.3260851E-03 Ex_ueg -0.8778017E-02 Ec_ueg -0.1656856E-02 Delta_ex -0.1040060E-01 Delta_ec 0.3882802E-02 Delta_et -0.3748667E-01 Pxc 0.5297998E+01 Qxc -0.2678633E+01 3,-1 118 3 -1 0.112595 3.734939 0.030421 Rho 0.1277781E+00 |GRAD(Rho)| 0.1948350E-15 GRAD(Rho)x -0.1604484E-15 GRAD(Rho)y -0.4051697E-16 GRAD(Rho)z -0.1028366E-15 Laplacian 0.5453317E+00 (-1/4)Del**2(Rho)) -0.1363329E+00 Diamond 0.9297670E+00 Metallicity 0.4096187E+01 Ellipticity 0.3391381E-01 Gb(Abramov) 0.1839628E+00 Vb(Abramov) -0.2315927E+00 Hb(Abramov) -0.4762990E-01 Ex_ueg -0.4753283E-01 Ec_ueg -0.7036562E-02 Delta_ex -0.5654946E-01 Delta_ec 0.1478845E-01 Delta_et -0.1928446E+00 Pxc 0.6755121E+01 Qxc -0.3823893E+01 3,-1 119 3 -1 2.177001 2.966799 2.619976 Rho 0.1752509E+00 |GRAD(Rho)| 0.3340404E-15 GRAD(Rho)x -0.4389325E-17 GRAD(Rho)y -0.1117270E-15 GRAD(Rho)z 0.3147710E-15 Laplacian 0.6926154E+00 (-1/4)Del**2(Rho)) -0.1731539E+00 Diamond 0.1691561E+01 Metallicity 0.5460361E+01 Ellipticity 0.4092212E-01 Gb(Abramov) 0.2730163E+00 Vb(Abramov) -0.3728788E+00 Hb(Abramov) -0.9986249E-01 Ex_ueg -0.7243226E-01 Ec_ueg -0.1007908E-01 Delta_ex -0.7730725E-01 Delta_ec 0.1688554E-01 Delta_et -0.2291818E+00 Pxc 0.7186395E+01 Qxc -0.4578310E+01 3,-1 120 3 -1 3.149604 -0.229241 0.102505 Rho 0.2104865E+00 |GRAD(Rho)| 0.4401686E-13 GRAD(Rho)x 0.3598416E-13 GRAD(Rho)y 0.2525204E-13 GRAD(Rho)z 0.2226870E-14 Laplacian 0.8557095E+00 (-1/4)Del**2(Rho)) -0.2139274E+00 Diamond 0.2556686E+01 Metallicity 0.5997828E+01 Ellipticity 0.1892472E-01 Gb(Abramov) 0.3564682E+00 Vb(Abramov) -0.4990090E+00 Hb(Abramov) -0.1425408E+00 Ex_ueg -0.9247354E-01 Ec_ueg -0.1242284E-01 Delta_ex -0.9975366E-01 Delta_ec 0.1931648E-01 Delta_et -0.2646111E+00 Pxc 0.7443832E+01 Qxc -0.5164174E+01 3,-1 121 3 -1 -3.306872 -1.413315 1.307344 Rho 0.2207633E+00 |GRAD(Rho)| 0.7115634E-15 GRAD(Rho)x 0.5466547E-15 GRAD(Rho)y -0.1517070E-15 GRAD(Rho)z -0.4295067E-15 Laplacian 0.8035759E+00 (-1/4)Del**2(Rho)) -0.2008940E+00 Diamond 0.2576982E+01 Metallicity 0.6915089E+01 Ellipticity 0.2031128E-01 Gb(Abramov) 0.3654626E+00 Vb(Abramov) -0.5300312E+00 Hb(Abramov) -0.1645686E+00 Ex_ueg -0.9854190E-01 Ec_ueg -0.1311948E-01 Delta_ex -0.9504289E-01 Delta_ec 0.1826021E-01 Delta_et -0.2522721E+00 Pxc 0.7511112E+01 Qxc -0.5204917E+01 3,-1 122 3 -1 -2.504873 0.350046 -1.422994 Rho 0.1891642E+00 |GRAD(Rho)| 0.1503494E-11 GRAD(Rho)x 0.2744811E-12 GRAD(Rho)y 0.1016002E-11 GRAD(Rho)z -0.1073729E-11 Laplacian 0.7789019E+00 (-1/4)Del**2(Rho)) -0.1947255E+00 Diamond 0.2039700E+01 Metallicity 0.5514785E+01 Ellipticity 0.3063509E-01 Gb(Abramov) 0.3087952E+00 Vb(Abramov) -0.4228649E+00 Hb(Abramov) -0.1140697E+00 Ex_ueg -0.8019924E-01 Ec_ueg -0.1099617E-01 Delta_ex -0.8829661E-01 Delta_ec 0.1801678E-01 Delta_et -0.2445680E+00 Pxc 0.7293377E+01 Qxc -0.4900798E+01 3,-1 123 3 -1 -1.503040 3.176823 -1.138579 Rho 0.1200811E+00 |GRAD(Rho)| 0.1154939E-12 GRAD(Rho)x 0.2979260E-13 GRAD(Rho)y 0.1106505E-12 GRAD(Rho)z 0.1441239E-13 Laplacian 0.4713540E+00 (-1/4)Del**2(Rho)) -0.1178385E+00 Diamond 0.7392152E+00 Metallicity 0.4272908E+01 Ellipticity 0.4583760E-02 Gb(Abramov) 0.1624778E+00 Vb(Abramov) -0.2071172E+00 Hb(Abramov) -0.4463935E-01 Ex_ueg -0.4375400E-01 Ec_ueg -0.6556792E-02 Delta_ex -0.4807237E-01 Delta_ec 0.1281081E-01 Delta_et -0.1649969E+00 Pxc 0.6673080E+01 Qxc -0.3752484E+01 3,-1 124 3 -1 -0.017211 -0.206523 0.567840 Rho 0.1910746E+00 |GRAD(Rho)| 0.6924448E-13 GRAD(Rho)x -0.1471472E-13 GRAD(Rho)y 0.6406739E-13 GRAD(Rho)z 0.2176338E-13 Laplacian 0.6202830E+00 (-1/4)Del**2(Rho)) -0.1550707E+00 Diamond 0.1841285E+01 Metallicity 0.7041981E+01 Ellipticity 0.2155406E-01 Gb(Abramov) 0.2853814E+00 Vb(Abramov) -0.4156920E+00 Hb(Abramov) -0.1303106E+00 Ex_ueg -0.8128099E-01 Ec_ueg -0.1112296E-01 Delta_ex -0.7191864E-01 Delta_ec 0.1684877E-01 Delta_et -0.2374010E+00 Pxc 0.7307498E+01 Qxc -0.4268480E+01 3,-1 125 3 -1 0.379242 0.634557 1.037465 Rho 0.1960894E+00 |GRAD(Rho)| 0.1820600E-11 GRAD(Rho)x -0.1477703E-11 GRAD(Rho)y -0.7125379E-12 GRAD(Rho)z -0.7894735E-12 Laplacian 0.6708009E+00 (-1/4)Del**2(Rho)) -0.1677002E+00 Diamond 0.2071890E+01 Metallicity 0.6798970E+01 Ellipticity 0.3264878E-01 Gb(Abramov) 0.3018316E+00 Vb(Abramov) -0.4359630E+00 Hb(Abramov) -0.1341314E+00 Ex_ueg -0.8413769E-01 Ec_ueg -0.1145675E-01 Delta_ex -0.7840019E-01 Delta_ec 0.1832208E-01 Delta_et -0.2596750E+00 Pxc 0.7343943E+01 Qxc -0.4279001E+01 3,-1 126 3 -1 0.151168 0.717007 4.892553 Rho 0.3318200E+00 |GRAD(Rho)| 0.1210502E-12 GRAD(Rho)x 0.4082248E-13 GRAD(Rho)y 0.5994010E-13 GRAD(Rho)z -0.9692196E-13 Laplacian -0.1768835E+01 (-1/4)Del**2(Rho)) 0.4422087E+00 Diamond 0.6333075E+01 Metallicity -0.6195791E+01 Ellipticity 0.3826741E-02 Gb(Abramov) 0.1618330E+00 Vb(Abramov) -0.7658747E+00 Hb(Abramov) -0.6040417E+00 Ex_ueg -0.1696635E+00 Ec_ueg -0.2101814E-01 Delta_ex 0.1790968E+00 Delta_ec 0.6095251E-01 Delta_et -0.1471414E+01 Pxc 0.8072241E+01 Qxc 0.2938301E+01 3,-1 127 3 -1 0.751754 -3.455334 2.695304 Rho 0.2521624E+00 |GRAD(Rho)| 0.3136037E-15 GRAD(Rho)x 0.8399856E-16 GRAD(Rho)y -0.2276825E-15 GRAD(Rho)z -0.1986258E-15 Laplacian 0.9165395E+00 (-1/4)Del**2(Rho)) -0.2291349E+00 Diamond 0.3417822E+01 Metallicity 0.7567097E+01 Ellipticity 0.4774538E-02 Gb(Abramov) 0.4417376E+00 Vb(Abramov) -0.6543403E+00 Hb(Abramov) -0.2126027E+00 Ex_ueg -0.1176591E+00 Ec_ueg -0.1528392E-01 Delta_ex -0.1120676E+00 Delta_ec 0.1974885E-01 Delta_et -0.2729841E+00 Pxc 0.7698231E+01 Qxc -0.5674640E+01 3,-1 128 3 -1 3.480041 0.532733 1.346798 Rho 0.1482811E+00 |GRAD(Rho)| 0.4235430E-14 GRAD(Rho)x 0.3277985E-15 GRAD(Rho)y 0.4231336E-15 GRAD(Rho)z -0.4201473E-14 Laplacian 0.5698161E+00 (-1/4)Del**2(Rho)) -0.1424540E+00 Diamond 0.1154339E+01 Metallicity 0.5023672E+01 Ellipticity 0.1765351E-01 Gb(Abramov) 0.2142431E+00 Vb(Abramov) -0.2860321E+00 Hb(Abramov) -0.7178904E-01 Ex_ueg -0.5796502E-01 Ec_ueg -0.8333568E-02 Delta_ex -0.6117649E-01 Delta_ec 0.1477855E-01 Delta_et -0.1970485E+00 Pxc 0.6955606E+01 Qxc -0.4139546E+01 3,-1 129 3 -1 -2.114513 3.922969 1.232394 Rho 0.3311417E+00 |GRAD(Rho)| 0.4203482E-12 GRAD(Rho)x 0.8208732E-13 GRAD(Rho)y -0.3088426E-12 GRAD(Rho)z -0.2730760E-12 Laplacian -0.1751983E+01 (-1/4)Del**2(Rho)) 0.4379958E+00 Diamond 0.6270287E+01 Metallicity -0.6234090E+01 Ellipticity 0.2585021E-02 Gb(Abramov) 0.1630870E+00 Vb(Abramov) -0.7641697E+00 Hb(Abramov) -0.6010827E+00 Ex_ueg -0.1692012E+00 Ec_ueg -0.2096782E-01 Delta_ex 0.1772041E+00 Delta_ec 0.6045119E-01 Delta_et -0.1457787E+01 Pxc 0.8069566E+01 Qxc 0.2931358E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 54 78 104 52 127 116 51 97 113 118 114 123 99 70 95 120 94 128 85 49 45 112 121 48 87 103 84 89 100 58 106 110 88 119 111 81 83 109 92 66 67 53 63 79 64 77 105 117 122 44 107 73 124 76 74 101 115 125 126 129 1 1 1 1 1 2 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 15 16 17 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 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 36 36 36 43 42 2.496764 1.868930 1.855560 1.813141 1.724848 1.784287 3.296412 2.395849 1.912509 1.969294 1.711221 2.008721 1.925655 2.615134 1.723801 1.784677 1.953457 1.929128 2.160184 2.717442 2.301520 2.103863 1.776830 2.126996 1.719583 2.386122 1.883444 1.894016 2.047694 1.980472 1.721372 2.773043 1.863885 1.858305 1.790889 2.283403 1.906400 1.961661 2.018268 1.955046 1.713858 2.289902 1.738070 1.952652 2.263083 1.735528 2.022301 2.520462 1.821512 1.725762 1.847536 1.859127 1.583035 3.030336 3.095476 1.521736 1.580022 1.569584 0.980433 0.980814 2.497833 1.869099 1.856025 1.813540 1.724854 1.784292 3.308554 2.397195 1.913352 1.969496 1.711230 2.009686 1.926462 2.615857 1.723828 1.784917 1.953779 1.929621 2.161268 2.721680 2.302857 2.104098 1.776899 2.127643 1.719592 2.387355 1.883849 1.894496 2.048618 1.981138 1.721385 2.778188 1.864032 1.858770 1.791127 2.284772 1.907329 1.961914 2.019047 1.955867 1.713867 2.291419 1.738085 1.953048 2.263454 1.735536 2.023105 2.521181 1.821689 1.725774 1.847898 1.859511 1.583372 3.037188 3.111257 1.521796 1.580033 1.569703 0.980685 0.981072 29 22 22 25 20 21 35 27 25 25 23 24 24 29 22 22 24 23 25 31 27 25 22 29 22 27 24 23 26 26 21 31 22 24 24 27 24 23 25 25 26 27 24 23 26 21 24 29 22 22 22 26 21 34 35 21 21 19 19 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W Ta W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.5317 -0.8870 2.5354 2.4688 2.0575 2.5331 2.5622 -0.7092 -0.7318 2.5530 2.4237 2.5388 -1.0560 -0.8835 -1.0802 -1.0346 -0.6919 -0.9804 -0.7594 -0.9550 -0.7317 -0.8839 -0.7079 -0.9796 -0.9850 -0.6924 -0.9499 -0.8921 -0.7288 -0.7443 -0.9482 -0.9540 -0.9758 -0.9508 -0.9587 2.2462 -0.6898 -0.8985 -0.9484 -0.9518 -0.7366 0.3155 0.3117 2.0735 1.9474 2.1017 2.0947 2.1598 2.0887 2.0552 1.9784 1.9796 2.0992 2.1153 2.0623 1.8983 1.9191 1.8912 1.8934 1.8891 1.9351 1.9681 1.9349 1.9765 1.9530 1.8896 1.9305 1.9305 1.9814 1.9361 1.9504 1.9706 1.9760 1.9510 1.9472 1.9477 1.9494 1.9482 2.5352 1.9802 1.9591 1.9488 1.9480 1.9776 0.5839 0.5883 6.0887 4.9110 6.0992 6.0972 6.0977 6.0799 6.0801 4.6913 4.7127 6.0968 6.0828 6.0861 5.1184 4.9202 5.1493 5.1035 4.7690 5.0152 4.7553 4.9879 4.7165 4.8973 4.7843 5.0185 5.0251 4.6696 4.9817 4.9125 4.7208 4.7297 4.9617 4.9719 4.9927 4.9653 4.9771 7.3827 4.6686 4.9010 4.9652 4.9719 4.7201 0.1006 0.1000 3.2790 0.0286 3.2352 3.3114 2.6550 3.2695 3.2758 0.0395 0.0394 3.2218 3.3504 3.2856 0.0393 0.0441 0.0398 0.0378 0.0339 0.0301 0.0361 0.0322 0.0386 0.0336 0.0340 0.0306 0.0294 0.0414 0.0322 0.0292 0.0373 0.0385 0.0355 0.0349 0.0354 0.0361 0.0334 0.8359 0.0411 0.0384 0.0345 0.0318 0.0389 0.0000 0.0000 14.0271 0.0000 14.0286 14.0279 14.0300 14.0289 14.0267 0.0000 0.0000 14.0292 14.0279 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W Ta W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.473117 -0.958503 2.547961 2.490133 2.281727 2.532083 2.475951 -0.729950 -0.750611 2.559619 2.494567 2.466659 -1.040046 -0.926987 -1.041844 -1.029936 -0.521798 -0.955589 -0.794687 -0.925682 -0.754543 -0.890896 -0.531319 -0.938620 -0.939026 -0.703504 -0.931248 -0.959391 -0.782037 -0.769468 -0.903956 -0.904331 -0.911165 -0.902267 -0.916767 1.988091 -0.702454 -0.869616 -0.917895 -0.912688 -0.759130 0.131402 0.134645 1.952495 -0.874168 1.971868 1.940388 1.841314 1.962619 1.960606 -0.605692 -0.613598 1.973577 1.948794 1.948907 -0.803686 -0.776490 -0.781919 -0.786393 -0.686134 -0.730630 -0.684800 -0.691459 -0.626451 -0.696959 -0.700779 -0.694331 -0.692199 -0.571067 -0.697708 -0.860121 -0.668754 -0.636284 -0.734404 -0.714383 -0.729454 -0.719022 -0.724832 1.574300 -0.572383 -0.716314 -0.738393 -0.729759 -0.627987 0.406075 0.405606 2.021541 -0.886237 2.084398 2.017758 1.909263 2.055487 2.060211 -0.572536 -0.599929 2.122194 2.033674 2.043145 -0.856324 -0.765761 -0.828344 -0.837156 -0.708038 -0.813851 -0.668245 -0.777966 -0.594057 -0.756089 -0.655309 -0.802937 -0.797528 -0.548388 -0.767809 -0.855283 -0.654075 -0.620207 -0.767852 -0.783491 -0.762442 -0.781583 -0.786522 1.582631 -0.562738 -0.742076 -0.781433 -0.794087 -0.600725 0.375245 0.423468 1.57079319 14.05495856 6.60655607 15.60947899 -41.47017249 -38.38021057 1.72957857 1.62221739 15.51577540 39.84795510 -318.3274 314.5469 -43.2421 -306.6006 -6.8265 -360.4498 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 0 Apr25-2024 23:47:04 Nodes: 1 Procs: 1 Apr25-2024 23:47:05 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr25-2024 23:47:06 Nodes: 1 Procs: 1 Apr25-2024 23:47:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Apr25-2024 23:47:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 23:47:09 Nodes: 1 Procs: 1 Apr25-2024 23:47:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 23:47:12 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.82018070 -13.04161383 -13.12205661 -13.16222540 -13.19400515 -13.20391696 -13.21164369 -13.22210046 -13.22684855 -13.22991380 -13.23096691 -13.23303571 -13.23335398 -13.23379017 -13.23392708 -13.23409827 -13.23422755 -13.23430500 -13.23436851 -13.23445904 -13.23451464 -13.23458904 -13.23462235 -13.23463997 -13.23464082 -13.23464026 -13.23464002 -13.23465592 -13.23468698 -13.23471642 -13.23473456 -13.23462197 -13.23477244 -13.23247567 -13.23058099 -13.18422748 -13.20483887 -13.22289646 -13.23202230 -13.23801716 -13.23561986 -13.23831168 -13.23653364 -13.23925347 -13.24104755 -13.24204852 -13.24293903 -13.24362105 -13.24434557 -13.24468529 -13.24496424 -13.24541008 -13.24560761 -13.24576981 -13.24587828 -13.24598405 -13.24603903 -13.24609312 -13.24613800 -13.24616198 -13.24618046 -13.24621351 -13.24625185 -13.24627405 -13.24628510 GEOMETRY CONVERGED