ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.04 2.19 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.47 0.07 1.82 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.58 0.06 1.90 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.04 1.24 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:47 Hydrogen (TZP) c5-47 c5-47 c5-47 c5-47 c5-47 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.07 3.01 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:11 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2137.5629999999987 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-1.101398 -3.151457 1.625511 Rho 0.3190477E+03 3,-3 38 3 -3 0.474371 3.094987 -2.097956 Rho 0.3190001E+03 3,-3 39 3 -3 0.984458 -4.054409 3.226862 Rho 0.3194399E+03 3,-3 40 3 -3 -2.138281 -2.094483 0.186053 Rho 0.1240643E+06 3,-3 41 3 -3 -0.365123 0.661737 1.080923 Rho 0.4276113E+05 3,-3 42 3 -3 -2.385371 4.499617 1.082821 Rho 0.4516116E+00 3,-3 43 3 -3 0.376690 0.830437 5.397402 Rho 0.4514331E+00 3,-3 44 3 +1 0.703726 -0.371143 1.969075 Rho 0.1069939E-01 |GRAD(Rho)| 0.9604196E-17 GRAD(Rho)x -0.5961444E-17 GRAD(Rho)y -0.7448067E-17 GRAD(Rho)z 0.1108184E-17 Laplacian 0.4217970E-01 (-1/4)Del**2(Rho)) -0.1054492E-01 Diamond 0.1483339E-02 Metallicity 0.8487406E+00 Ellipticity -0.1491697E+01 Gb(Abramov) 0.8521600E-02 Vb(Abramov) -0.6498276E-02 Hb(Abramov) 0.2023324E-02 Ex_ueg -0.1741261E-02 Ec_ueg -0.3998663E-03 Delta_ex -0.2024939E-02 Delta_ec 0.5709610E-03 Delta_et -0.4143108E-02 Pxc 0.4354608E+01 Qxc -0.3546545E+01 3,+1 45 3 -1 -2.925361 0.913898 -2.713262 Rho 0.2548840E+00 |GRAD(Rho)| 0.2319522E-13 GRAD(Rho)x -0.5162537E-14 GRAD(Rho)y 0.1561216E-13 GRAD(Rho)z -0.1635931E-13 Laplacian 0.9369949E+00 (-1/4)Del**2(Rho)) -0.2342487E+00 Diamond 0.3530855E+01 Metallicity 0.7535524E+01 Ellipticity 0.8154987E-02 Gb(Abramov) 0.4503636E+00 Vb(Abramov) -0.6664786E+00 Hb(Abramov) -0.2161149E+00 Ex_ueg -0.1193553E+00 Ec_ueg -0.1547406E-01 Delta_ex -0.1148501E+00 Delta_ec 0.2004691E-01 Delta_et -0.2767777E+00 Pxc 0.7713250E+01 Qxc -0.5729070E+01 3,-1 46 3 -1 -1.202450 -2.437170 -0.527430 Rho 0.4909729E-01 |GRAD(Rho)| 0.5677513E-13 GRAD(Rho)x -0.5487106E-13 GRAD(Rho)y -0.1457891E-13 GRAD(Rho)z 0.1948383E-15 Laplacian 0.1941932E+00 (-1/4)Del**2(Rho)) -0.4854831E-01 Diamond 0.9945947E-01 Metallicity 0.2336011E+01 Ellipticity 0.3893363E-01 Gb(Abramov) 0.5126710E-01 Vb(Abramov) -0.5398590E-01 Hb(Abramov) -0.2718794E-02 Ex_ueg -0.1327787E-01 Ec_ueg -0.2365036E-02 Delta_ex -0.1606270E-01 Delta_ec 0.6057086E-02 Delta_et -0.6363989E-01 Pxc 0.5614235E+01 Qxc -0.2651886E+01 3,-1 47 3 -1 -2.256876 -0.347119 1.577457 Rho 0.7937287E-02 |GRAD(Rho)| 0.8610816E-15 GRAD(Rho)x 0.7232451E-15 GRAD(Rho)y 0.4385925E-15 GRAD(Rho)z -0.1612906E-15 Laplacian 0.2958257E-01 (-1/4)Del**2(Rho)) -0.7395644E-02 Diamond 0.1506037E-02 Metallicity 0.7356942E+00 Ellipticity 0.9014928E+00 Gb(Abramov) 0.5837251E-02 Vb(Abramov) -0.4278859E-02 Hb(Abramov) 0.1558392E-02 Ex_ueg -0.1169359E-02 Ec_ueg -0.2754268E-03 Delta_ex -0.1723669E-02 Delta_ec 0.1129155E-02 Delta_et -0.6967098E-02 Pxc 0.4245626E+01 Qxc -0.1526512E+01 3,-1 48 3 -1 -1.573161 -2.630131 0.933685 Rho 0.9932226E-01 |GRAD(Rho)| 0.4822967E-15 GRAD(Rho)x -0.7558583E-16 GRAD(Rho)y 0.1951395E-15 GRAD(Rho)z -0.4345313E-15 Laplacian 0.3779136E+00 (-1/4)Del**2(Rho)) -0.9447841E-01 Diamond 0.4717184E+00 Metallicity 0.3884170E+01 Ellipticity 0.2756899E-01 Gb(Abramov) 0.1241473E+00 Vb(Abramov) -0.1538162E+00 Hb(Abramov) -0.2966890E-01 Ex_ueg -0.3397143E-01 Ec_ueg -0.5284015E-02 Delta_ex -0.3686605E-01 Delta_ec 0.1072459E-01 Delta_et -0.1332473E+00 Pxc 0.6429094E+01 Qxc -0.3437525E+01 3,-1 49 3 -1 -2.736442 -1.773132 0.807816 Rho 0.2374804E+00 |GRAD(Rho)| 0.1487216E-15 GRAD(Rho)x -0.1324895E-15 GRAD(Rho)y -0.8239937E-17 GRAD(Rho)z 0.6705790E-16 Laplacian 0.8839755E+00 (-1/4)Del**2(Rho)) -0.2209939E+00 Diamond 0.3075869E+01 Metallicity 0.7099361E+01 Ellipticity 0.2049724E-01 Gb(Abramov) 0.4088151E+00 Vb(Abramov) -0.5966364E+00 Hb(Abramov) -0.1878213E+00 Ex_ueg -0.1086147E+00 Ec_ueg -0.1426512E-01 Delta_ex -0.1064488E+00 Delta_ec 0.1948241E-01 Delta_et -0.2693008E+00 Pxc 0.7614011E+01 Qxc -0.5463842E+01 3,-1 50 3 +1 -0.807740 -2.047353 1.004332 Rho 0.3069486E-01 |GRAD(Rho)| 0.6596234E-16 GRAD(Rho)x -0.5185796E-16 GRAD(Rho)y 0.2603507E-16 GRAD(Rho)z -0.3136810E-16 Laplacian 0.1214781E+00 (-1/4)Del**2(Rho)) -0.3036953E-01 Diamond 0.1969403E-01 Metallicity 0.1706965E+01 Ellipticity -0.3273853E+01 Gb(Abramov) 0.2888630E-01 Vb(Abramov) -0.2740308E-01 Hb(Abramov) 0.1483223E-02 Ex_ueg -0.7098053E-02 Ec_ueg -0.1379504E-02 Delta_ex -0.7869374E-02 Delta_ec 0.1857076E-02 Delta_et -0.1723542E-01 Pxc 0.5145365E+01 Qxc -0.4237509E+01 3,+1 51 3 +1 -1.948443 -0.477642 1.299067 Rho 0.7559598E-02 |GRAD(Rho)| 0.7565856E-17 GRAD(Rho)x 0.4192684E-17 GRAD(Rho)y -0.6253220E-17 GRAD(Rho)z 0.7488785E-18 Laplacian 0.2604600E-01 (-1/4)Del**2(Rho)) -0.6511501E-02 Diamond 0.7481898E-03 Metallicity 0.7703768E+00 Ellipticity -0.2198429E+01 Gb(Abramov) 0.5177052E-02 Vb(Abramov) -0.3842603E-02 Hb(Abramov) 0.1334449E-02 Ex_ueg -0.1095763E-02 Ec_ueg -0.2586729E-03 Delta_ex -0.1239331E-02 Delta_ec 0.5226231E-03 Delta_et -0.3323688E-02 Pxc 0.4236096E+01 Qxc -0.2371367E+01 3,+1 52 3 -1 -2.236107 -1.279418 -0.470893 Rho 0.1099947E+00 |GRAD(Rho)| 0.8016206E-16 GRAD(Rho)x 0.6805740E-16 GRAD(Rho)y 0.3286488E-17 GRAD(Rho)z 0.4222967E-16 Laplacian 0.4688617E+00 (-1/4)Del**2(Rho)) -0.1172154E+00 Diamond 0.6599866E+00 Metallicity 0.3711259E+01 Ellipticity 0.3124027E-01 Gb(Abramov) 0.1506464E+00 Vb(Abramov) -0.1840774E+00 Hb(Abramov) -0.3343099E-01 Ex_ueg -0.3892369E-01 Ec_ueg -0.5934373E-02 Delta_ex -0.4681220E-01 Delta_ec 0.1295714E-01 Delta_et -0.1641600E+00 Pxc 0.6559023E+01 Qxc -0.3612851E+01 3,-1 53 3 +1 -0.627539 -1.931741 -0.186052 Rho 0.2425239E-01 |GRAD(Rho)| 0.1629702E-16 GRAD(Rho)x 0.1659538E-17 GRAD(Rho)y -0.7077139E-17 GRAD(Rho)z -0.1458605E-16 Laplacian 0.9048600E-01 (-1/4)Del**2(Rho)) -0.2262150E-01 Diamond 0.9207609E-02 Metallicity 0.1547472E+01 Ellipticity -0.2070211E+01 Gb(Abramov) 0.2091536E-01 Vb(Abramov) -0.1920921E-01 Hb(Abramov) 0.1706143E-02 Ex_ueg -0.5184711E-02 Ec_ueg -0.1051147E-02 Delta_ex -0.5340024E-02 Delta_ec 0.1102857E-02 Delta_et -0.9772388E-02 Pxc 0.4932430E+01 Qxc -0.4841989E+01 3,+1 54 3 -1 -2.276872 0.167689 -1.554249 Rho 0.1674917E+00 |GRAD(Rho)| 0.2590988E-15 GRAD(Rho)x 0.4788785E-16 GRAD(Rho)y 0.2507489E-15 GRAD(Rho)z -0.4431676E-16 Laplacian 0.7118921E+00 (-1/4)Del**2(Rho)) -0.1779730E+00 Diamond 0.1625273E+01 Metallicity 0.4926304E+01 Ellipticity 0.3019506E-01 Gb(Abramov) 0.2647736E+00 Vb(Abramov) -0.3515741E+00 Hb(Abramov) -0.8680054E-01 Ex_ueg -0.6818825E-01 Ec_ueg -0.9572483E-02 Delta_ex -0.7838043E-01 Delta_ec 0.1723264E-01 Delta_et -0.2317957E+00 Pxc 0.7123360E+01 Qxc -0.4548370E+01 3,-1 55 3 +1 -1.253715 -0.062435 -0.151178 Rho 0.1148507E-01 |GRAD(Rho)| 0.4047614E-14 GRAD(Rho)x -0.1045553E-14 GRAD(Rho)y -0.2959550E-14 GRAD(Rho)z 0.2555594E-14 Laplacian 0.4465265E-01 (-1/4)Del**2(Rho)) -0.1116316E-01 Diamond 0.1733041E-02 Metallicity 0.9022392E+00 Ellipticity -0.1543373E+01 Gb(Abramov) 0.9120749E-02 Vb(Abramov) -0.7078336E-02 Hb(Abramov) 0.2042414E-02 Ex_ueg -0.1913799E-02 Ec_ueg -0.4358503E-03 Delta_ex -0.2184444E-02 Delta_ec 0.6059653E-03 Delta_et -0.4474418E-02 Pxc 0.4390955E+01 Qxc -0.3604899E+01 3,+1 56 3 -1 -1.332666 1.194220 -1.262692 Rho 0.4814588E-01 |GRAD(Rho)| 0.1625573E-13 GRAD(Rho)x -0.1589895E-13 GRAD(Rho)y 0.1776092E-14 GRAD(Rho)z -0.2884003E-14 Laplacian 0.1885696E+00 (-1/4)Del**2(Rho)) -0.4714239E-01 Diamond 0.8795817E-01 Metallicity 0.2328485E+01 Ellipticity 0.3975946E-01 Gb(Abramov) 0.4972332E-01 Vb(Abramov) -0.5230425E-01 Hb(Abramov) -0.2580929E-02 Ex_ueg -0.1293592E-01 Ec_ueg -0.2312644E-02 Delta_ex -0.1524583E-01 Delta_ec 0.5389857E-02 Delta_et -0.5621707E-01 Pxc 0.5593562E+01 Qxc -0.2828616E+01 3,-1 57 3 -1 -1.413981 0.953612 -2.682988 Rho 0.1949027E+00 |GRAD(Rho)| 0.5068917E-15 GRAD(Rho)x 0.4147615E-15 GRAD(Rho)y -0.1233958E-16 GRAD(Rho)z -0.2911354E-15 Laplacian 0.7326076E+00 (-1/4)Del**2(Rho)) -0.1831519E+00 Diamond 0.2054971E+01 Metallicity 0.6162706E+01 Ellipticity 0.5245339E-01 Gb(Abramov) 0.3102198E+00 Vb(Abramov) -0.4372878E+00 Hb(Abramov) -0.1270679E+00 Ex_ueg -0.8345945E-01 Ec_ueg -0.1137763E-01 Delta_ex -0.8415078E-01 Delta_ec 0.1764039E-01 Delta_et -0.2428969E+00 Pxc 0.7335399E+01 Qxc -0.4770347E+01 3,-1 58 3 -1 -2.204909 1.963288 -1.880096 Rho 0.1672104E+00 |GRAD(Rho)| 0.3784373E-15 GRAD(Rho)x 0.1630433E-16 GRAD(Rho)y 0.3768145E-15 GRAD(Rho)z 0.3098108E-16 Laplacian 0.6471418E+00 (-1/4)Del**2(Rho)) -0.1617855E+00 Diamond 0.1501820E+01 Metallicity 0.5404047E+01 Ellipticity 0.5502553E-01 Gb(Abramov) 0.2535730E+00 Vb(Abramov) -0.3453606E+00 Hb(Abramov) -0.9178756E-01 Ex_ueg -0.6803558E-01 Ec_ueg -0.9554181E-02 Delta_ex -0.7145710E-01 Delta_ec 0.1609296E-01 Delta_et -0.2175802E+00 Pxc 0.7121027E+01 Qxc -0.4440270E+01 3,-1 59 3 -1 -0.620034 2.512031 -0.544681 Rho 0.5956145E-01 |GRAD(Rho)| 0.1895743E-15 GRAD(Rho)x -0.3541985E-16 GRAD(Rho)y 0.1861202E-15 GRAD(Rho)z -0.6565564E-17 Laplacian 0.2315096E+00 (-1/4)Del**2(Rho)) -0.5787741E-01 Diamond 0.1461245E+00 Metallicity 0.2703872E+01 Ellipticity 0.2555325E-01 Gb(Abramov) 0.6466713E-01 Vb(Abramov) -0.7145684E-01 Hb(Abramov) -0.6789716E-02 Ex_ueg -0.1717930E-01 Ec_ueg -0.2949839E-02 Delta_ex -0.1982613E-01 Delta_ec 0.6721109E-02 Delta_et -0.7406170E-01 Pxc 0.5823809E+01 Qxc -0.2949830E+01 3,-1 60 3 +1 -1.302663 2.263196 0.954403 Rho 0.7136423E-02 |GRAD(Rho)| 0.1427407E-16 GRAD(Rho)x -0.9342079E-18 GRAD(Rho)y -0.1206129E-16 GRAD(Rho)z -0.7576389E-17 Laplacian 0.2832543E-01 (-1/4)Del**2(Rho)) -0.7081356E-02 Diamond 0.7993633E-03 Metallicity 0.6435333E+00 Ellipticity -0.1838451E+01 Gb(Abramov) 0.5480419E-02 Vb(Abramov) -0.3879481E-02 Hb(Abramov) 0.1600937E-02 Ex_ueg -0.1014750E-02 Ec_ueg -0.2399794E-03 Delta_ex -0.1356933E-02 Delta_ec 0.6165924E-03 Delta_et -0.3829764E-02 Pxc 0.4228488E+01 Qxc -0.2200697E+01 3,+1 61 3 -1 -1.654053 2.323386 1.396041 Rho 0.8042975E-02 |GRAD(Rho)| 0.3506335E-17 GRAD(Rho)x 0.1019078E-17 GRAD(Rho)y -0.2892673E-17 GRAD(Rho)z 0.1699503E-17 Laplacian 0.3202771E-01 (-1/4)Del**2(Rho)) -0.8006929E-02 Diamond 0.1821449E-02 Metallicity 0.6946751E+00 Ellipticity 0.4343862E+00 Gb(Abramov) 0.6264988E-02 Vb(Abramov) -0.4523048E-02 Hb(Abramov) 0.1741941E-02 Ex_ueg -0.1190165E-02 Ec_ueg -0.2801266E-03 Delta_ex -0.1950542E-02 Delta_ec 0.1364653E-02 Delta_et -0.8410600E-02 Pxc 0.4248670E+01 Qxc -0.1429332E+01 3,-1 62 3 -1 -1.387658 3.706544 0.135104 Rho 0.1612466E+00 |GRAD(Rho)| 0.6202196E-13 GRAD(Rho)x -0.1890027E-13 GRAD(Rho)y -0.2376922E-13 GRAD(Rho)z -0.5407889E-13 Laplacian 0.6356929E+00 (-1/4)Del**2(Rho)) -0.1589232E+00 Diamond 0.1435143E+01 Metallicity 0.5178255E+01 Ellipticity 0.1283614E+00 Gb(Abramov) 0.2431063E+00 Vb(Abramov) -0.3272894E+00 Hb(Abramov) -0.8418310E-01 Ex_ueg -0.6481953E-01 Ec_ueg -0.9167303E-02 Delta_ex -0.6976928E-01 Delta_ec 0.1632414E-01 Delta_et -0.2206444E+00 Pxc 0.7070730E+01 Qxc -0.4273995E+01 3,-1 63 3 +1 -1.342647 2.091358 -1.101326 Rho 0.3152797E-01 |GRAD(Rho)| 0.1216283E-16 GRAD(Rho)x 0.3949724E-17 GRAD(Rho)y 0.1126724E-16 GRAD(Rho)z 0.2320240E-17 Laplacian 0.1286894E+00 (-1/4)Del**2(Rho)) -0.3217235E-01 Diamond 0.2404407E-01 Metallicity 0.1684860E+01 Ellipticity -0.7530737E+01 Gb(Abramov) 0.3048255E-01 Vb(Abramov) -0.2879275E-01 Hb(Abramov) 0.1689798E-02 Ex_ueg -0.7356080E-02 Ec_ueg -0.1422688E-02 Delta_ex -0.8588919E-02 Delta_ec 0.2308069E-02 Delta_et -0.2153282E-01 Pxc 0.5170551E+01 Qxc -0.3721257E+01 3,+1 64 3 +1 0.308073 -0.108383 -0.729013 Rho 0.6717295E-02 |GRAD(Rho)| 0.1070143E-16 GRAD(Rho)x -0.5774796E-17 GRAD(Rho)y 0.4313452E-17 GRAD(Rho)z 0.7909901E-17 Laplacian 0.2622303E-01 (-1/4)Del**2(Rho)) -0.6555757E-02 Diamond 0.5001186E-03 Metallicity 0.6284264E+00 Ellipticity -0.1351022E+01 Gb(Abramov) 0.5057140E-02 Vb(Abramov) -0.3558522E-02 Hb(Abramov) 0.1498617E-02 Ex_ueg -0.9360757E-03 Ec_ueg -0.2215475E-03 Delta_ex -0.1125327E-02 Delta_ec 0.3675470E-03 Delta_et -0.2357602E-02 Pxc 0.4225170E+01 Qxc -0.3061724E+01 3,+1 65 3 -1 -1.117328 -1.524972 0.434604 Rho 0.5670649E-01 |GRAD(Rho)| 0.1898978E-15 GRAD(Rho)x -0.1767046E-15 GRAD(Rho)y -0.2189623E-16 GRAD(Rho)z -0.6600907E-16 Laplacian 0.2151864E+00 (-1/4)Del**2(Rho)) -0.5379659E-01 Diamond 0.1295254E+00 Metallicity 0.2680318E+01 Ellipticity 0.1568207E-01 Gb(Abramov) 0.5989639E-01 Vb(Abramov) -0.6599619E-01 Hb(Abramov) -0.6099801E-02 Ex_ueg -0.1609022E-01 Ec_ueg -0.2788806E-02 Delta_ex -0.1828857E-01 Delta_ec 0.6411042E-02 Delta_et -0.6984038E-01 Pxc 0.5769576E+01 Qxc -0.2852668E+01 3,-1 66 3 -1 -1.520831 3.212857 -1.199656 Rho 0.1236506E+00 |GRAD(Rho)| 0.1903110E-15 GRAD(Rho)x -0.1622509E-15 GRAD(Rho)y 0.9881825E-16 GRAD(Rho)z -0.1130958E-16 Laplacian 0.4695177E+00 (-1/4)Del**2(Rho)) -0.1173794E+00 Diamond 0.7664629E+00 Metallicity 0.4504240E+01 Ellipticity 0.1456846E-01 Gb(Abramov) 0.1663705E+00 Vb(Abramov) -0.2153615E+00 Hb(Abramov) -0.4899105E-01 Ex_ueg -0.4549671E-01 Ec_ueg -0.6778784E-02 Delta_ex -0.4826842E-01 Delta_ec 0.1276002E-01 Delta_et -0.1653330E+00 Pxc 0.6711633E+01 Qxc -0.3782785E+01 3,-1 67 3 +1 0.007068 0.830449 2.926712 Rho 0.6898889E-02 |GRAD(Rho)| 0.5829680E-17 GRAD(Rho)x 0.1091022E-17 GRAD(Rho)y -0.1230592E-17 GRAD(Rho)z 0.5592896E-17 Laplacian 0.2759616E-01 (-1/4)Del**2(Rho)) -0.6899041E-02 Diamond 0.7379448E-03 Metallicity 0.6243043E+00 Ellipticity -0.1764945E+01 Gb(Abramov) 0.5317211E-02 Vb(Abramov) -0.3735381E-02 Hb(Abramov) 0.1581830E-02 Ex_ueg -0.9699676E-03 Ec_ueg -0.2295232E-03 Delta_ex -0.1308303E-02 Delta_ec 0.5942493E-03 Delta_et -0.3659277E-02 Pxc 0.4226011E+01 Qxc -0.2201607E+01 3,+1 68 3 -1 -0.463565 0.879967 3.229340 Rho 0.7793816E-02 |GRAD(Rho)| 0.2748794E-16 GRAD(Rho)x -0.1626736E-16 GRAD(Rho)y -0.1608738E-16 GRAD(Rho)z 0.1523667E-16 Laplacian 0.3118840E-01 (-1/4)Del**2(Rho)) -0.7797100E-02 Diamond 0.1729170E-02 Metallicity 0.6769195E+00 Ellipticity 0.3892166E+00 Gb(Abramov) 0.6077735E-02 Vb(Abramov) -0.4358369E-02 Hb(Abramov) 0.1719365E-02 Ex_ueg -0.1141262E-02 Ec_ueg -0.2690549E-03 Delta_ex -0.1903283E-02 Delta_ec 0.1355473E-02 Delta_et -0.8266530E-02 Pxc 0.4241744E+01 Qxc -0.1404147E+01 3,-1 69 3 +1 -0.388696 1.197195 -1.828751 Rho 0.2289410E-01 |GRAD(Rho)| 0.1670216E-14 GRAD(Rho)x 0.1219809E-14 GRAD(Rho)y -0.1095862E-14 GRAD(Rho)z -0.3174505E-15 Laplacian 0.8075558E-01 (-1/4)Del**2(Rho)) -0.2018889E-01 Diamond 0.7609756E-02 Metallicity 0.1575119E+01 Ellipticity -0.2258033E+01 Gb(Abramov) 0.1875925E-01 Vb(Abramov) -0.1732960E-01 Hb(Abramov) 0.1429647E-02 Ex_ueg -0.4801201E-02 Ec_ueg -0.9832812E-03 Delta_ex -0.4692797E-02 Delta_ec 0.9893051E-03 Delta_et -0.8656526E-02 Pxc 0.4882836E+01 Qxc -0.4743529E+01 3,+1 70 3 -1 0.303817 1.367823 -1.419549 Rho 0.3685425E-01 |GRAD(Rho)| 0.1370769E-13 GRAD(Rho)x -0.1370379E-13 GRAD(Rho)y -0.3250576E-15 GRAD(Rho)z -0.3521497E-16 Laplacian 0.1372284E+00 (-1/4)Del**2(Rho)) -0.3430709E-01 Diamond 0.4331246E-01 Metallicity 0.2049502E+01 Ellipticity 0.1095113E+00 Gb(Abramov) 0.3459014E-01 Vb(Abramov) -0.3487319E-01 Hb(Abramov) -0.2830472E-03 Ex_ueg -0.9058058E-02 Ec_ueg -0.1702283E-02 Delta_ex -0.1029884E-01 Delta_ec 0.3792774E-02 Delta_et -0.3684729E-01 Pxc 0.5321125E+01 Qxc -0.2715386E+01 3,-1 71 3 -1 -0.958010 0.803445 1.596822 Rho 0.2137479E+00 |GRAD(Rho)| 0.2084307E-12 GRAD(Rho)x 0.1299169E-12 GRAD(Rho)y -0.8018239E-13 GRAD(Rho)z -0.1419004E-12 Laplacian 0.6271559E+00 (-1/4)Del**2(Rho)) -0.1567890E+00 Diamond 0.1840217E+01 Metallicity 0.8396031E+01 Ellipticity 0.2282974E-02 Gb(Abramov) 0.3239268E+00 Vb(Abramov) -0.4910647E+00 Hb(Abramov) -0.1671378E+00 Ex_ueg -0.9438887E-01 Ec_ueg -0.1264329E-01 Delta_ex -0.7297501E-01 Delta_ec 0.1333523E-01 Delta_et -0.1799030E+00 Pxc 0.7465532E+01 Qxc -0.5472345E+01 3,-1 72 3 +3 1.169995 0.217205 -0.300680 Rho 0.3878074E-02 |GRAD(Rho)| 0.1407112E-12 GRAD(Rho)x 0.9490269E-13 GRAD(Rho)y 0.8417820E-13 GRAD(Rho)z -0.6088642E-13 Laplacian 0.1514571E-01 (-1/4)Del**2(Rho)) -0.3786427E-02 Diamond 0.8241081E-04 Metallicity 0.4355289E+00 Ellipticity -0.1358388E+00 Gb(Abramov) 0.2799134E-02 Vb(Abramov) -0.1811842E-02 Hb(Abramov) 0.9872926E-03 Ex_ueg -0.4499937E-03 Ec_ueg -0.9895590E-04 Delta_ex -0.4979244E-03 Delta_ec 0.8456149E-04 Delta_et -0.5872638E-03 Pxc 0.4547417E+01 Qxc -0.5888312E+01 3,+3 73 3 -1 -0.298559 -2.957241 1.857928 Rho 0.1823369E+00 |GRAD(Rho)| 0.2458184E-13 GRAD(Rho)x 0.1288206E-13 GRAD(Rho)y -0.1391591E-13 GRAD(Rho)z 0.1564184E-13 Laplacian 0.6912103E+00 (-1/4)Del**2(Rho)) -0.1728026E+00 Diamond 0.1782087E+01 Metallicity 0.5845124E+01 Ellipticity 0.6466149E-01 Gb(Abramov) 0.2835438E+00 Vb(Abramov) -0.3942850E+00 Hb(Abramov) -0.1107412E+00 Ex_ueg -0.7636324E-01 Ec_ueg -0.1054477E-01 Delta_ex -0.7801274E-01 Delta_ec 0.1683646E-01 Delta_et -0.2299670E+00 Pxc 0.7241812E+01 Qxc -0.4633558E+01 3,-1 74 3 +1 1.457113 2.524996 -0.385914 Rho 0.4456105E-02 |GRAD(Rho)| 0.6579401E-17 GRAD(Rho)x 0.3156203E-17 GRAD(Rho)y -0.3264383E-17 GRAD(Rho)z -0.4761376E-17 Laplacian 0.1830953E-01 (-1/4)Del**2(Rho)) -0.4577383E-02 Diamond 0.3329079E-03 Metallicity 0.4541454E+00 Ellipticity -0.1872903E+01 Gb(Abramov) 0.3398055E-02 Vb(Abramov) -0.2218727E-02 Hb(Abramov) 0.1179328E-02 Ex_ueg -0.5415754E-03 Ec_ueg -0.1235824E-03 Delta_ex -0.8549328E-03 Delta_ec 0.5130461E-03 Delta_et -0.2717405E-02 Pxc 0.4382303E+01 Qxc -0.1666386E+01 3,+1 75 3 -1 -0.428127 1.020120 0.319942 Rho 0.1624003E+00 |GRAD(Rho)| 0.4673716E-15 GRAD(Rho)x 0.1626303E-16 GRAD(Rho)y 0.4510281E-16 GRAD(Rho)z -0.4649059E-15 Laplacian 0.4038142E+00 (-1/4)Del**2(Rho)) -0.1009535E+00 Diamond 0.9200910E+00 Metallicity 0.8249156E+01 Ellipticity 0.3327447E-02 Gb(Abramov) 0.2060993E+00 Vb(Abramov) -0.3112450E+00 Hb(Abramov) -0.1051457E+00 Ex_ueg -0.6543861E-01 Ec_ueg -0.9241979E-02 Delta_ex -0.4440329E-01 Delta_ec 0.1036074E-01 Delta_et -0.1401980E+00 Pxc 0.7080585E+01 Qxc -0.4285725E+01 3,-1 76 3 -1 -0.253330 -0.153292 0.884038 Rho 0.1611812E+00 |GRAD(Rho)| 0.2440692E-14 GRAD(Rho)x -0.2736526E-15 GRAD(Rho)y -0.2425143E-14 GRAD(Rho)z 0.2775558E-16 Laplacian 0.3931697E+00 (-1/4)Del**2(Rho)) -0.9829242E-01 Diamond 0.8852443E+00 Metallicity 0.8366752E+01 Ellipticity 0.7111393E-02 Gb(Abramov) 0.2025930E+00 Vb(Abramov) -0.3068936E+00 Hb(Abramov) -0.1043006E+00 Ex_ueg -0.6478445E-01 Ec_ueg -0.9163069E-02 Delta_ex -0.4312968E-01 Delta_ec 0.1006592E-01 Delta_et -0.1359701E+00 Pxc 0.7070169E+01 Qxc -0.4284724E+01 3,-1 77 3 +1 2.029589 -0.940207 1.458838 Rho 0.4303056E-02 |GRAD(Rho)| 0.9985733E-16 GRAD(Rho)x -0.1545346E-16 GRAD(Rho)y 0.9849450E-16 GRAD(Rho)z 0.5613508E-17 Laplacian 0.1747742E-01 (-1/4)Del**2(Rho)) -0.4369355E-02 Diamond 0.2976656E-03 Metallicity 0.4488460E+00 Ellipticity -0.1791163E+01 Gb(Abramov) 0.3239765E-02 Vb(Abramov) -0.2110174E-02 Hb(Abramov) 0.1129591E-02 Ex_ueg -0.5169172E-03 Ec_ueg -0.1170448E-03 Delta_ex -0.8042094E-03 Delta_ec 0.4785310E-03 Delta_et -0.2513533E-02 Pxc 0.4416403E+01 Qxc -0.1680580E+01 3,+1 78 3 +1 0.163372 1.983545 -1.411674 Rho 0.2960675E-01 |GRAD(Rho)| 0.5321362E-12 GRAD(Rho)x -0.1365707E-12 GRAD(Rho)y -0.2750743E-12 GRAD(Rho)z 0.4345704E-12 Laplacian 0.1137431E+00 (-1/4)Del**2(Rho)) -0.2843578E-01 Diamond 0.1686260E-01 Metallicity 0.1716614E+01 Ellipticity -0.3070308E+01 Gb(Abramov) 0.2709272E-01 Vb(Abramov) -0.2574967E-01 Hb(Abramov) 0.1343052E-02 Ex_ueg -0.6764556E-02 Ec_ueg -0.1323341E-02 Delta_ex -0.7236767E-02 Delta_ec 0.1633529E-02 Delta_et -0.1504939E-01 Pxc 0.5111727E+01 Qxc -0.4430144E+01 3,+1 79 3 -1 0.043078 3.719268 0.010221 Rho 0.1317596E+00 |GRAD(Rho)| 0.4808088E-13 GRAD(Rho)x -0.4640973E-13 GRAD(Rho)y -0.2107412E-14 GRAD(Rho)z 0.1238815E-13 Laplacian 0.5555040E+00 (-1/4)Del**2(Rho)) -0.1388760E+00 Diamond 0.9770811E+00 Metallicity 0.4232169E+01 Ellipticity 0.3536210E-01 Gb(Abramov) 0.1905418E+00 Vb(Abramov) -0.2422076E+00 Hb(Abramov) -0.5166578E-01 Ex_ueg -0.4951780E-01 Ec_ueg -0.7286301E-02 Delta_ex -0.5796294E-01 Delta_ec 0.1483730E-01 Delta_et -0.1942642E+00 Pxc 0.6796014E+01 Qxc -0.3906569E+01 3,-1 80 3 -1 -0.839513 4.578951 -0.940067 Rho 0.2609470E+00 |GRAD(Rho)| 0.4814852E-15 GRAD(Rho)x -0.4362558E-16 GRAD(Rho)y 0.4270672E-15 GRAD(Rho)z -0.2180331E-15 Laplacian 0.9794167E+00 (-1/4)Del**2(Rho)) -0.2448542E+00 Diamond 0.3803773E+01 Metallicity 0.7497207E+01 Ellipticity 0.1715647E-02 Gb(Abramov) 0.4691899E+00 Vb(Abramov) -0.6935256E+00 Hb(Abramov) -0.2243357E+00 Ex_ueg -0.1231558E+00 Ec_ueg -0.1589913E-01 Delta_ex -0.1208305E+00 Delta_ec 0.2086246E-01 Delta_et -0.2883831E+00 Pxc 0.7746072E+01 Qxc -0.5791768E+01 3,-1 81 3 +1 0.388201 2.250020 0.638312 Rho 0.1007583E-01 |GRAD(Rho)| 0.1877353E-16 GRAD(Rho)x 0.1012869E-17 GRAD(Rho)y -0.1581665E-16 GRAD(Rho)z 0.1006246E-16 Laplacian 0.4124813E-01 (-1/4)Del**2(Rho)) -0.1031203E-01 Diamond 0.1293720E-02 Metallicity 0.7852537E+00 Ellipticity -0.1390647E+01 Gb(Abramov) 0.8224283E-02 Vb(Abramov) -0.6136532E-02 Hb(Abramov) 0.2087751E-02 Ex_ueg -0.1607284E-02 Ec_ueg -0.3714874E-03 Delta_ex -0.1934149E-02 Delta_ec 0.5306643E-03 Delta_et -0.3815230E-02 Pxc 0.4326618E+01 Qxc -0.3644769E+01 3,+1 82 3 -1 0.230410 -1.848569 1.400485 Rho 0.4759517E-01 |GRAD(Rho)| 0.1440776E-12 GRAD(Rho)x 0.7668659E-13 GRAD(Rho)y -0.3676820E-13 GRAD(Rho)z 0.1162997E-12 Laplacian 0.1857147E+00 (-1/4)Del**2(Rho)) -0.4642868E-01 Diamond 0.8510066E-01 Metallicity 0.2319379E+01 Ellipticity 0.5171050E-01 Gb(Abramov) 0.4890007E-01 Vb(Abramov) -0.5137146E-01 Hb(Abramov) -0.2471389E-02 Ex_ueg -0.1273901E-01 Ec_ueg -0.2282381E-02 Delta_ex -0.1496304E-01 Delta_ec 0.5293871E-02 Delta_et -0.5504738E-01 Pxc 0.5581454E+01 Qxc -0.2826484E+01 3,-1 83 3 +1 1.391142 -0.260281 0.578046 Rho 0.6847159E-02 |GRAD(Rho)| 0.3017218E-17 GRAD(Rho)x -0.1365191E-18 GRAD(Rho)y 0.2802247E-17 GRAD(Rho)z 0.1110126E-17 Laplacian 0.2674224E-01 (-1/4)Del**2(Rho)) -0.6685559E-02 Diamond 0.5233114E-03 Metallicity 0.6362085E+00 Ellipticity -0.1356935E+01 Gb(Abramov) 0.5165941E-02 Vb(Abramov) -0.3646323E-02 Hb(Abramov) 0.1519618E-02 Ex_ueg -0.9602824E-03 Ec_ueg -0.2272496E-03 Delta_ex -0.1152973E-02 Delta_ec 0.3746603E-03 Delta_et -0.2415401E-02 Pxc 0.4225672E+01 Qxc -0.3077383E+01 3,+1 84 3 -1 0.409862 0.911557 1.309479 Rho 0.1607400E+00 |GRAD(Rho)| 0.1993989E-15 GRAD(Rho)x -0.1908196E-15 GRAD(Rho)y -0.4423545E-16 GRAD(Rho)z 0.3729655E-16 Laplacian 0.3963506E+00 (-1/4)Del**2(Rho)) -0.9908765E-01 Diamond 0.8896264E+00 Metallicity 0.8261779E+01 Ellipticity 0.7946867E-02 Gb(Abramov) 0.2024985E+00 Vb(Abramov) -0.3059093E+00 Hb(Abramov) -0.1034108E+00 Ex_ueg -0.6454813E-01 Ec_ueg -0.9134536E-02 Delta_ex -0.4345061E-01 Delta_ec 0.1015680E-01 Delta_et -0.1371536E+00 Pxc 0.7066383E+01 Qxc -0.4277981E+01 3,-1 85 3 -1 0.138507 1.119020 -2.796735 Rho 0.1024961E+00 |GRAD(Rho)| 0.1775327E-12 GRAD(Rho)x 0.1591799E-12 GRAD(Rho)y 0.5664675E-13 GRAD(Rho)z 0.5450487E-13 Laplacian 0.4106974E+00 (-1/4)Del**2(Rho)) -0.1026744E+00 Diamond 0.5293946E+00 Metallicity 0.3766489E+01 Ellipticity 0.1655330E-01 Gb(Abramov) 0.1329032E+00 Vb(Abramov) -0.1631321E+00 Hb(Abramov) -0.3022886E-01 Ex_ueg -0.3542649E-01 Ec_ueg -0.5476503E-02 Delta_ex -0.4030708E-01 Delta_ec 0.1148403E-01 Delta_et -0.1434695E+00 Pxc 0.6468816E+01 Qxc -0.3509836E+01 3,-1 86 3 +1 1.200116 1.255957 -0.156468 Rho 0.6894009E-02 |GRAD(Rho)| 0.2138416E-15 GRAD(Rho)x 0.1010306E-15 GRAD(Rho)y -0.1851691E-15 GRAD(Rho)z 0.3512067E-16 Laplacian 0.2696386E-01 (-1/4)Del**2(Rho)) -0.6740966E-02 Diamond 0.5250295E-03 Metallicity 0.6381911E+00 Ellipticity -0.1343988E+01 Gb(Abramov) 0.5210981E-02 Vb(Abramov) -0.3680997E-02 Hb(Abramov) 0.1529985E-02 Ex_ueg -0.9690529E-03 Ec_ueg -0.2293087E-03 Delta_ex -0.1159940E-02 Delta_ec 0.3696305E-03 Delta_et -0.2394238E-02 Pxc 0.4225976E+01 Qxc -0.3138108E+01 3,+1 87 3 -1 1.622213 0.825792 2.537156 Rho 0.6051045E-01 |GRAD(Rho)| 0.1673229E-11 GRAD(Rho)x 0.6317459E-12 GRAD(Rho)y -0.4963227E-12 GRAD(Rho)z 0.1467739E-11 Laplacian 0.2347500E+00 (-1/4)Del**2(Rho)) -0.5868750E-01 Diamond 0.1516266E+00 Metallicity 0.2737736E+01 Ellipticity 0.2507412E-01 Gb(Abramov) 0.6590348E-01 Vb(Abramov) -0.7311945E-01 Hb(Abramov) -0.7215976E-02 Ex_ueg -0.1754522E-01 Ec_ueg -0.3003598E-02 Delta_ex -0.2019317E-01 Delta_ec 0.6828466E-02 Delta_et -0.7555053E-01 Pxc 0.5841403E+01 Qxc -0.2957205E+01 3,-1 88 3 -1 0.391276 0.840899 5.180478 Rho 0.3306430E+00 |GRAD(Rho)| 0.3662484E-15 GRAD(Rho)x -0.3827575E-16 GRAD(Rho)y -0.5973462E-16 GRAD(Rho)z 0.3593114E-15 Laplacian -0.1783857E+01 (-1/4)Del**2(Rho)) 0.4459642E+00 Diamond 0.6360852E+01 Metallicity -0.6107339E+01 Ellipticity 0.3808077E-02 Gb(Abramov) 0.1566330E+00 Vb(Abramov) -0.7592301E+00 Hb(Abramov) -0.6025971E+00 Ex_ueg -0.1688616E+00 Ec_ueg -0.2093084E-01 Delta_ex 0.1803633E+00 Delta_ec 0.6147632E-01 Delta_et -0.1481874E+01 Pxc 0.8067594E+01 Qxc 0.2933867E+01 3,-1 89 3 -1 1.115498 0.320805 -2.256936 Rho 0.1406069E+00 |GRAD(Rho)| 0.2941037E-15 GRAD(Rho)x 0.3206486E-16 GRAD(Rho)y -0.2921112E-15 GRAD(Rho)z 0.1182797E-16 Laplacian 0.5978214E+00 (-1/4)Del**2(Rho)) -0.1494553E+00 Diamond 0.1130935E+01 Metallicity 0.4382476E+01 Ellipticity 0.1848168E-01 Gb(Abramov) 0.2088010E+00 Vb(Abramov) -0.2681466E+00 Hb(Abramov) -0.5934563E-01 Ex_ueg -0.5400003E-01 Ec_ueg -0.7844960E-02 Delta_ex -0.6330073E-01 Delta_ec 0.1560515E-01 Delta_et -0.2062084E+00 Pxc 0.6883404E+01 Qxc -0.4056400E+01 3,-1 90 3 +1 0.749281 -2.032983 0.448521 Rho 0.2224042E-01 |GRAD(Rho)| 0.3420461E-13 GRAD(Rho)x 0.1046219E-14 GRAD(Rho)y 0.1479317E-13 GRAD(Rho)z -0.3082245E-13 Laplacian 0.7785273E-01 (-1/4)Del**2(Rho)) -0.1946318E-01 Diamond 0.6945432E-02 Metallicity 0.1556841E+01 Ellipticity -0.2180981E+01 Gb(Abramov) 0.1802564E-01 Vb(Abramov) -0.1658809E-01 Hb(Abramov) 0.1437548E-02 Ex_ueg -0.4619295E-02 Ec_ueg -0.9508031E-03 Delta_ex -0.4474922E-02 Delta_ec 0.9305667E-03 Delta_et -0.8101422E-02 Pxc 0.4858309E+01 Qxc -0.4808814E+01 3,+1 91 3 -1 1.452092 -2.663813 -0.153197 Rho 0.1049882E+00 |GRAD(Rho)| 0.3700250E-15 GRAD(Rho)x 0.2114194E-16 GRAD(Rho)y -0.1556440E-15 GRAD(Rho)z 0.3350320E-15 Laplacian 0.4185437E+00 (-1/4)Del**2(Rho)) -0.1046359E+00 Diamond 0.5592614E+00 Metallicity 0.3846862E+01 Ellipticity 0.2332906E-01 Gb(Abramov) 0.1368439E+00 Vb(Abramov) -0.1690520E+00 Hb(Abramov) -0.3220802E-01 Ex_ueg -0.3657961E-01 Ec_ueg -0.5628198E-02 Delta_ex -0.4137073E-01 Delta_ec 0.1175272E-01 Delta_et -0.1476634E+00 Pxc 0.6499347E+01 Qxc -0.3520099E+01 3,-1 92 3 +3 1.729469 -0.747875 1.343145 Rho 0.4160847E-02 |GRAD(Rho)| 0.4866418E-17 GRAD(Rho)x 0.1534861E-17 GRAD(Rho)y -0.9647402E-18 GRAD(Rho)z -0.4516138E-17 Laplacian 0.1688798E-01 (-1/4)Del**2(Rho)) -0.4221996E-02 Diamond 0.1586288E-03 Metallicity 0.4392093E+00 Ellipticity -0.3565804E+00 Gb(Abramov) 0.3123721E-02 Vb(Abramov) -0.2025445E-02 Hb(Abramov) 0.1098275E-02 Ex_ueg -0.4942659E-03 Ec_ueg -0.1109813E-03 Delta_ex -0.6339862E-03 Delta_ec 0.2160744E-03 Delta_et -0.1240064E-02 Pxc 0.4453597E+01 Qxc -0.2934110E+01 3,+3 93 3 -1 1.014431 -1.955101 2.614084 Rho 0.1530052E+00 |GRAD(Rho)| 0.1397078E-15 GRAD(Rho)x -0.3295975E-16 GRAD(Rho)y -0.1234364E-15 GRAD(Rho)z -0.5652759E-16 Laplacian 0.6566773E+00 (-1/4)Del**2(Rho)) -0.1641693E+00 Diamond 0.1356454E+01 Metallicity 0.4593090E+01 Ellipticity 0.1865761E-01 Gb(Abramov) 0.2351203E+00 Vb(Abramov) -0.3060713E+00 Hb(Abramov) -0.7095096E-01 Ex_ueg -0.6044032E-01 Ec_ueg -0.8636169E-02 Delta_ex -0.7080415E-01 Delta_ec 0.1646862E-01 Delta_et -0.2195655E+00 Pxc 0.6998511E+01 Qxc -0.4299336E+01 3,-1 94 3 -1 0.559300 -1.556836 -0.185965 Rho 0.3545573E-01 |GRAD(Rho)| 0.4138218E-16 GRAD(Rho)x 0.1724263E-16 GRAD(Rho)y -0.2109070E-16 GRAD(Rho)z -0.3115059E-16 Laplacian 0.1336637E+00 (-1/4)Del**2(Rho)) -0.3341592E-01 Diamond 0.4006552E-01 Metallicity 0.1972773E+01 Ellipticity 0.1434219E+00 Gb(Abramov) 0.3326428E-01 Vb(Abramov) -0.3311265E-01 Hb(Abramov) 0.1516379E-03 Ex_ueg -0.8602676E-02 Ec_ueg -0.1628303E-02 Delta_ex -0.9937717E-02 Delta_ec 0.3700327E-02 Delta_et -0.3557852E-01 Pxc 0.5283214E+01 Qxc -0.2685632E+01 3,-1 95 3 -1 1.198713 -1.297957 -1.636278 Rho 0.1555570E+00 |GRAD(Rho)| 0.2851736E-15 GRAD(Rho)x -0.9999393E-16 GRAD(Rho)y 0.2074350E-15 GRAD(Rho)z -0.1682140E-15 Laplacian 0.6563218E+00 (-1/4)Del**2(Rho)) -0.1640804E+00 Diamond 0.1401434E+01 Metallicity 0.4724027E+01 Ellipticity 0.1629481E-01 Gb(Abramov) 0.2385737E+00 Vb(Abramov) -0.3130669E+00 Hb(Abramov) -0.7449325E-01 Ex_ueg -0.6178805E-01 Ec_ueg -0.8800187E-02 Delta_ex -0.7123127E-01 Delta_ec 0.1670512E-01 Delta_et -0.2239749E+00 Pxc 0.7021221E+01 Qxc -0.4264040E+01 3,-1 96 3 -1 -0.105180 3.357619 -1.409459 Rho 0.1263300E+00 |GRAD(Rho)| 0.1565925E-15 GRAD(Rho)x -0.8938569E-16 GRAD(Rho)y -0.4507571E-16 GRAD(Rho)z 0.1204142E-15 Laplacian 0.5063870E+00 (-1/4)Del**2(Rho)) -0.1265967E+00 Diamond 0.8412368E+00 Metallicity 0.4328209E+01 Ellipticity 0.3236082E-01 Gb(Abramov) 0.1757207E+00 Vb(Abramov) -0.2248446E+00 Hb(Abramov) -0.4912395E-01 Ex_ueg -0.4681594E-01 Ec_ueg -0.6945992E-02 Delta_ex -0.5223816E-01 Delta_ec 0.1353684E-01 Delta_et -0.1757760E+00 Pxc 0.6739994E+01 Qxc -0.3858962E+01 3,-1 97 3 -1 0.770592 2.265403 -2.232515 Rho 0.1573834E+00 |GRAD(Rho)| 0.3196126E-15 GRAD(Rho)x 0.5389840E-16 GRAD(Rho)y -0.2689906E-15 GRAD(Rho)z -0.1639856E-15 Laplacian 0.6146567E+00 (-1/4)Del**2(Rho)) -0.1536642E+00 Diamond 0.1326798E+01 Metallicity 0.5143342E+01 Ellipticity 0.3366208E-01 Gb(Abramov) 0.2341673E+00 Vb(Abramov) -0.3146705E+00 Hb(Abramov) -0.8050317E-01 Ex_ueg -0.6275721E-01 Ec_ueg -0.8917821E-02 Delta_ex -0.6686238E-01 Delta_ec 0.1552900E-01 Delta_et -0.2083630E+00 Pxc 0.7037281E+01 Qxc -0.4305647E+01 3,-1 98 3 +3 1.271961 2.200187 -0.151229 Rho 0.4227320E-02 |GRAD(Rho)| 0.2243725E-17 GRAD(Rho)x -0.1648478E-17 GRAD(Rho)y 0.3110269E-18 GRAD(Rho)z 0.1489996E-17 Laplacian 0.1730210E-01 (-1/4)Del**2(Rho)) -0.4325524E-02 Diamond 0.1569062E-03 Metallicity 0.4401726E+00 Ellipticity -0.3393490E+00 Gb(Abramov) 0.3201012E-02 Vb(Abramov) -0.2076500E-02 Hb(Abramov) 0.1124512E-02 Ex_ueg -0.5048223E-03 Ec_ueg -0.1138143E-03 Delta_ex -0.6414014E-03 Delta_ec 0.2024358E-03 Delta_et -0.1185770E-02 Pxc 0.4435492E+01 Qxc -0.3168418E+01 3,+3 99 3 -1 1.661578 2.247447 1.670762 Rho 0.4795066E-01 |GRAD(Rho)| 0.3304300E-15 GRAD(Rho)x 0.1360119E-15 GRAD(Rho)y 0.3008843E-15 GRAD(Rho)z 0.1238367E-16 Laplacian 0.1877308E+00 (-1/4)Del**2(Rho)) -0.4693269E-01 Diamond 0.8716308E-01 Metallicity 0.2323104E+01 Ellipticity 0.4494575E-01 Gb(Abramov) 0.4946005E-01 Vb(Abramov) -0.5198741E-01 Hb(Abramov) -0.2527358E-02 Ex_ueg -0.1286603E-01 Ec_ueg -0.2301911E-02 Delta_ex -0.1516600E-01 Delta_ec 0.5372462E-02 Delta_et -0.5597823E-01 Pxc 0.5589282E+01 Qxc -0.2822915E+01 3,-1 100 3 -1 1.807605 -2.694119 -1.649352 Rho 0.2539364E+00 |GRAD(Rho)| 0.4775216E-10 GRAD(Rho)x 0.2592782E-10 GRAD(Rho)y -0.2817814E-10 GRAD(Rho)z -0.2853084E-10 Laplacian 0.9108542E+00 (-1/4)Del**2(Rho)) -0.2277136E+00 Diamond 0.3441339E+01 Metallicity 0.7703816E+01 Ellipticity 0.1389329E-01 Gb(Abramov) 0.4441862E+00 Vb(Abramov) -0.6606589E+00 Hb(Abramov) -0.2164727E+00 Ex_ueg -0.1187641E+00 Ec_ueg -0.1540781E-01 Delta_ex -0.1116567E+00 Delta_ec 0.1972463E-01 Delta_et -0.2733492E+00 Pxc 0.7708041E+01 Qxc -0.5660778E+01 3,-1 101 3 -1 2.045476 -1.526207 -0.581470 Rho 0.1002211E+00 |GRAD(Rho)| 0.3699546E-15 GRAD(Rho)x -0.2361934E-15 GRAD(Rho)y -0.2142079E-15 GRAD(Rho)z -0.1876009E-15 Laplacian 0.4261670E+00 (-1/4)Del**2(Rho)) -0.1065417E+00 Diamond 0.5381855E+00 Metallicity 0.3496490E+01 Ellipticity 0.4230147E-01 Gb(Abramov) 0.1331148E+00 Vb(Abramov) -0.1596879E+00 Hb(Abramov) -0.2657310E-01 Ex_ueg -0.3438198E-01 Ec_ueg -0.5338450E-02 Delta_ex -0.4166738E-01 Delta_ec 0.1208300E-01 Delta_et -0.1504129E+00 Pxc 0.6440442E+01 Qxc -0.3448430E+01 3,-1 102 3 +1 1.803676 1.818272 2.454810 Rho 0.3194288E-01 |GRAD(Rho)| 0.2798370E-16 GRAD(Rho)x -0.1457015E-16 GRAD(Rho)y -0.2284551E-16 GRAD(Rho)z -0.6991494E-17 Laplacian 0.1320545E+00 (-1/4)Del**2(Rho)) -0.3301362E-01 Diamond 0.2540749E-01 Metallicity 0.1678096E+01 Ellipticity -0.8598490E+01 Gb(Abramov) 0.3124242E-01 Vb(Abramov) -0.2947121E-01 Hb(Abramov) 0.1771204E-02 Ex_ueg -0.7485437E-02 Ec_ueg -0.1444252E-02 Delta_ex -0.8866978E-02 Delta_ec 0.2408477E-02 Delta_et -0.2253867E-01 Pxc 0.5182916E+01 Qxc -0.3681570E+01 3,+1 103 3 -1 1.871040 1.372856 -1.745644 Rho 0.1683265E+00 |GRAD(Rho)| 0.2508262E-15 GRAD(Rho)x 0.2478215E-15 GRAD(Rho)y 0.3737109E-16 GRAD(Rho)z -0.1008308E-16 Laplacian 0.7100864E+00 (-1/4)Del**2(Rho)) -0.1775216E+00 Diamond 0.1651643E+01 Metallicity 0.4979927E+01 Ellipticity 0.2128918E-01 Gb(Abramov) 0.2656885E+00 Vb(Abramov) -0.3538554E+00 Hb(Abramov) -0.8816689E-01 Ex_ueg -0.6864177E-01 Ec_ueg -0.9626819E-02 Delta_ex -0.7845654E-01 Delta_ec 0.1748374E-01 Delta_et -0.2361842E+00 Pxc 0.7130265E+01 Qxc -0.4487401E+01 3,-1 104 3 -1 2.311243 0.898023 0.975777 Rho 0.3317786E-01 |GRAD(Rho)| 0.8966552E-16 GRAD(Rho)x 0.4877237E-16 GRAD(Rho)y -0.1705239E-16 GRAD(Rho)z -0.7328286E-16 Laplacian 0.1202451E+00 (-1/4)Del**2(Rho)) -0.3006127E-01 Diamond 0.3231786E-01 Metallicity 0.1963178E+01 Ellipticity 0.1505855E+00 Gb(Abramov) 0.2987679E-01 Vb(Abramov) -0.2969230E-01 Hb(Abramov) 0.1844840E-03 Ex_ueg -0.7873773E-02 Ec_ueg -0.1508660E-02 Delta_ex -0.8748129E-02 Delta_ec 0.3249036E-02 Delta_et -0.3068441E-01 Pxc 0.5219051E+01 Qxc -0.2692530E+01 3,-1 105 3 -1 1.580772 1.430093 -3.231534 Rho 0.2588990E+00 |GRAD(Rho)| 0.5707320E-14 GRAD(Rho)x -0.5477064E-14 GRAD(Rho)y -0.1106645E-14 GRAD(Rho)z 0.1162156E-14 Laplacian 0.9251897E+00 (-1/4)Del**2(Rho)) -0.2312974E+00 Diamond 0.3578365E+01 Metallicity 0.7833089E+01 Ellipticity 0.4928494E-02 Gb(Abramov) 0.4561605E+00 Vb(Abramov) -0.6810236E+00 Hb(Abramov) -0.2248631E+00 Ex_ueg -0.1218687E+00 Ec_ueg -0.1575532E-01 Delta_ex -0.1139954E+00 Delta_ec 0.1992005E-01 Delta_et -0.2761507E+00 Pxc 0.7735083E+01 Qxc -0.5722648E+01 3,-1 106 3 +1 2.449045 1.678052 1.113150 Rho 0.2124440E-01 |GRAD(Rho)| 0.1547284E-13 GRAD(Rho)x 0.1198534E-13 GRAD(Rho)y -0.7269485E-14 GRAD(Rho)z -0.6550952E-14 Laplacian 0.7238036E-01 (-1/4)Del**2(Rho)) -0.1809509E-01 Diamond 0.5783277E-02 Metallicity 0.1551434E+01 Ellipticity -0.2041263E+01 Gb(Abramov) 0.1674228E-01 Vb(Abramov) -0.1538947E-01 Hb(Abramov) 0.1352808E-02 Ex_ueg -0.4345546E-02 Ec_ueg -0.9015509E-03 Delta_ex -0.4070437E-02 Delta_ec 0.7984578E-03 Delta_et -0.6914657E-02 Pxc 0.4820078E+01 Qxc -0.5097873E+01 3,+1 107 3 +1 2.085440 -0.038805 -1.118764 Rho 0.1212265E-01 |GRAD(Rho)| 0.5798786E-17 GRAD(Rho)x -0.5137431E-17 GRAD(Rho)y 0.2742215E-18 GRAD(Rho)z 0.2675354E-17 Laplacian 0.6051264E-01 (-1/4)Del**2(Rho)) -0.1512816E-01 Diamond 0.2472235E-02 Metallicity 0.7284998E+00 Ellipticity -0.1268872E+01 Gb(Abramov) 0.1192225E-01 Vb(Abramov) -0.8716340E-02 Hb(Abramov) 0.3205910E-02 Ex_ueg -0.2056751E-02 Ec_ueg -0.4652337E-03 Delta_ex -0.2986284E-02 Delta_ec 0.7922892E-03 Delta_et -0.5950411E-02 Pxc 0.4420897E+01 Qxc -0.3769184E+01 3,+1 108 3 -1 2.258126 2.869367 2.658002 Rho 0.1682033E+00 |GRAD(Rho)| 0.8380235E-16 GRAD(Rho)x -0.4518413E-16 GRAD(Rho)y -0.1816039E-17 GRAD(Rho)z 0.7055446E-16 Laplacian 0.6507724E+00 (-1/4)Del**2(Rho)) -0.1626931E+00 Diamond 0.1520744E+01 Metallicity 0.5427188E+01 Ellipticity 0.5796291E-01 Gb(Abramov) 0.2556231E+00 Vb(Abramov) -0.3485530E+00 Hb(Abramov) -0.9292997E-01 Ex_ueg -0.6857477E-01 Ec_ueg -0.9618795E-02 Delta_ex -0.7196164E-01 Delta_ec 0.1615448E-01 Delta_et -0.2185571E+00 Pxc 0.7129247E+01 Qxc -0.4454594E+01 3,-1 109 3 -1 2.475034 4.227950 2.024054 Rho 0.2565736E+00 |GRAD(Rho)| 0.5377559E-10 GRAD(Rho)x 0.1802941E-10 GRAD(Rho)y 0.4898011E-10 GRAD(Rho)z 0.1295001E-10 Laplacian 0.9413291E+00 (-1/4)Del**2(Rho)) -0.2353323E+00 Diamond 0.3577826E+01 Metallicity 0.7583882E+01 Ellipticity 0.5149767E-02 Gb(Abramov) 0.4543436E+00 Vb(Abramov) -0.6733548E+00 Hb(Abramov) -0.2190113E+00 Ex_ueg -0.1204114E+00 Ec_ueg -0.1559231E-01 Delta_ex -0.1155937E+00 Delta_ec 0.2011863E-01 Delta_et -0.2778826E+00 Pxc 0.7722485E+01 Qxc -0.5745607E+01 3,-1 110 3 -1 2.888213 2.976191 1.297423 Rho 0.2021113E+00 |GRAD(Rho)| 0.2292427E-13 GRAD(Rho)x -0.1714205E-13 GRAD(Rho)y 0.9313432E-14 GRAD(Rho)z 0.1203879E-13 Laplacian 0.7515391E+00 (-1/4)Del**2(Rho)) -0.1878848E+00 Diamond 0.2204460E+01 Metallicity 0.6382331E+01 Ellipticity 0.5207826E-01 Gb(Abramov) 0.3251137E+00 Vb(Abramov) -0.4623425E+00 Hb(Abramov) -0.1372289E+00 Ex_ueg -0.8760037E-01 Ec_ueg -0.1185943E-01 Delta_ex -0.8714142E-01 Delta_ec 0.1794760E-01 Delta_et -0.2480324E+00 Pxc 0.7386558E+01 Qxc -0.4855324E+01 3,-1 111 3 -1 3.049461 -0.238935 0.092297 Rho 0.1874044E+00 |GRAD(Rho)| 0.4351223E-15 GRAD(Rho)x 0.6938894E-16 GRAD(Rho)y 0.4287477E-15 GRAD(Rho)z -0.2630546E-16 Laplacian 0.7873228E+00 (-1/4)Del**2(Rho)) -0.1968307E+00 Diamond 0.2065253E+01 Metallicity 0.5371474E+01 Ellipticity 0.2773854E-01 Gb(Abramov) 0.3074323E+00 Vb(Abramov) -0.4180338E+00 Hb(Abramov) -0.1106016E+00 Ex_ueg -0.7920602E-01 Ec_ueg -0.1087957E-01 Delta_ex -0.8923541E-01 Delta_ec 0.1860839E-01 Delta_et -0.2535401E+00 Pxc 0.7280253E+01 Qxc -0.4795438E+01 3,-1 112 3 -1 3.479082 0.449266 1.360491 Rho 0.1620303E+00 |GRAD(Rho)| 0.7970095E-14 GRAD(Rho)x -0.3482949E-15 GRAD(Rho)y -0.7702355E-14 GRAD(Rho)z 0.2018622E-14 Laplacian 0.6259847E+00 (-1/4)Del**2(Rho)) -0.1564962E+00 Diamond 0.1401762E+01 Metallicity 0.5301227E+01 Ellipticity 0.3235859E-01 Gb(Abramov) 0.2426011E+00 Vb(Abramov) -0.3287060E+00 Hb(Abramov) -0.8610490E-01 Ex_ueg -0.6523990E-01 Ec_ueg -0.9218020E-02 Delta_ex -0.6860881E-01 Delta_ec 0.1573895E-01 Delta_et -0.2120817E+00 Pxc 0.7077431E+01 Qxc -0.4359174E+01 3,-1 113 3 +1 2.456542 0.757641 1.526982 Rho 0.2789173E-01 |GRAD(Rho)| 0.7757937E-16 GRAD(Rho)x 0.6597742E-16 GRAD(Rho)y -0.3770042E-16 GRAD(Rho)z 0.1562746E-16 Laplacian 0.1044511E+00 (-1/4)Del**2(Rho)) -0.2611277E-01 Diamond 0.1395357E-01 Metallicity 0.1692360E+01 Ellipticity -0.2856756E+01 Gb(Abramov) 0.2477388E-01 Vb(Abramov) -0.2343499E-01 Hb(Abramov) 0.1338889E-02 Ex_ueg -0.6247205E-02 Ec_ueg -0.1235382E-02 Delta_ex -0.6508543E-02 Delta_ec 0.1449017E-02 Delta_et -0.1318307E-01 Pxc 0.5056900E+01 Qxc -0.4491694E+01 3,+1 114 3 -1 2.835766 0.382296 2.850289 Rho 0.1231148E+00 |GRAD(Rho)| 0.1601008E-13 GRAD(Rho)x -0.1179455E-13 GRAD(Rho)y -0.1039242E-13 GRAD(Rho)z 0.3034614E-14 Laplacian 0.4968134E+00 (-1/4)Del**2(Rho)) -0.1242034E+00 Diamond 0.7990954E+00 Metallicity 0.4226071E+01 Ellipticity 0.3315739E-01 Gb(Abramov) 0.1702843E+00 Vb(Abramov) -0.2163652E+00 Hb(Abramov) -0.4608092E-01 Ex_ueg -0.4523403E-01 Ec_ueg -0.6745405E-02 Delta_ex -0.5092188E-01 Delta_ec 0.1333723E-01 Delta_et -0.1723822E+00 Pxc 0.6705903E+01 Qxc -0.3818027E+01 3,-1 115 3 -1 2.948320 1.043008 -0.446973 Rho 0.1268624E+00 |GRAD(Rho)| 0.4897504E-15 GRAD(Rho)x 0.1547766E-15 GRAD(Rho)y -0.2949030E-16 GRAD(Rho)z 0.4637133E-15 Laplacian 0.5294266E+00 (-1/4)Del**2(Rho)) -0.1323567E+00 Diamond 0.8895430E+00 Metallicity 0.4168971E+01 Ellipticity 0.3220791E-01 Gb(Abramov) 0.1802030E+00 Vb(Abramov) -0.2280492E+00 Hb(Abramov) -0.4784629E-01 Ex_ueg -0.4707918E-01 Ec_ueg -0.6979273E-02 Delta_ex -0.5473941E-01 Delta_ec 0.1426268E-01 Delta_et -0.1855524E+00 Pxc 0.6745572E+01 Qxc -0.3837947E+01 3,-1 116 3 -1 3.461545 1.678770 0.638028 Rho 0.9544504E-01 |GRAD(Rho)| 0.4731769E-15 GRAD(Rho)x -0.6242315E-17 GRAD(Rho)y 0.4220121E-15 GRAD(Rho)z 0.2139233E-15 Laplacian 0.3860243E+00 (-1/4)Del**2(Rho)) -0.9650608E-01 Diamond 0.4551193E+00 Metallicity 0.3558394E+01 Ellipticity 0.2497204E-01 Gb(Abramov) 0.1215718E+00 Vb(Abramov) -0.1466376E+00 Hb(Abramov) -0.2506575E-01 Ex_ueg -0.3221486E-01 Ec_ueg -0.5049964E-02 Delta_ex -0.3723749E-01 Delta_ec 0.1091629E-01 Delta_et -0.1343822E+00 Pxc 0.6379224E+01 Qxc -0.3411185E+01 3,-1 117 3 -1 4.338278 0.539091 0.085453 Rho 0.2581107E+00 |GRAD(Rho)| 0.3762614E-13 GRAD(Rho)x -0.2451468E-13 GRAD(Rho)y -0.2806918E-13 GRAD(Rho)z -0.5184384E-14 Laplacian 0.9178646E+00 (-1/4)Del**2(Rho)) -0.2294662E+00 Diamond 0.3541466E+01 Metallicity 0.7855575E+01 Ellipticity 0.2887999E-02 Gb(Abramov) 0.4534089E+00 Vb(Abramov) -0.6773516E+00 Hb(Abramov) -0.2239427E+00 Ex_ueg -0.1213742E+00 Ec_ueg -0.1570003E-01 Delta_ex -0.1130235E+00 Delta_ec 0.1981928E-01 Delta_et -0.2749299E+00 Pxc 0.7730827E+01 Qxc -0.5702708E+01 3,-1 118 3 -1 -2.596356 -2.780126 -0.228436 Rho 0.2371388E+00 |GRAD(Rho)| 0.3427271E-15 GRAD(Rho)x -0.1507041E-15 GRAD(Rho)y 0.2249720E-16 GRAD(Rho)z -0.3069918E-15 Laplacian 0.8559158E+00 (-1/4)Del**2(Rho)) -0.2139789E+00 Diamond 0.2999661E+01 Metallicity 0.7314534E+01 Ellipticity 0.2638582E-01 Gb(Abramov) 0.4035120E+00 Vb(Abramov) -0.5930450E+00 Hb(Abramov) -0.1895330E+00 Ex_ueg -0.1084065E+00 Ec_ueg -0.1424155E-01 Delta_ex -0.1031749E+00 Delta_ec 0.1912873E-01 Delta_et -0.2655214E+00 Pxc 0.7611985E+01 Qxc -0.5393713E+01 3,-1 119 3 -1 -2.282819 4.316261 1.025420 Rho 0.3306023E+00 |GRAD(Rho)| 0.7630018E-13 GRAD(Rho)x 0.7390351E-13 GRAD(Rho)y -0.1441073E-13 GRAD(Rho)z 0.1234176E-13 Laplacian -0.1780334E+01 (-1/4)Del**2(Rho)) 0.4450834E+00 Diamond 0.6351274E+01 Metallicity -0.6118170E+01 Ellipticity 0.3800370E-02 Gb(Abramov) 0.1571271E+00 Vb(Abramov) -0.7593376E+00 Hb(Abramov) -0.6022105E+00 Ex_ueg -0.1688339E+00 Ec_ueg -0.2092783E-01 Delta_ex 0.1799849E+00 Delta_ec 0.6137918E-01 Delta_et -0.1479366E+01 Pxc 0.8067434E+01 Qxc 0.2932344E+01 3,-1 120 3 -1 1.150862 -2.973652 1.343928 Rho 0.1944841E+00 |GRAD(Rho)| 0.4271772E-14 GRAD(Rho)x 0.4219525E-14 GRAD(Rho)y 0.6660525E-15 GRAD(Rho)z 0.4011548E-17 Laplacian 0.7291551E+00 (-1/4)Del**2(Rho)) -0.1822888E+00 Diamond 0.2041043E+01 Metallicity 0.6169738E+01 Ellipticity 0.5617777E-01 Gb(Abramov) 0.3089715E+00 Vb(Abramov) -0.4356543E+00 Hb(Abramov) -0.1266827E+00 Ex_ueg -0.8322054E-01 Ec_ueg -0.1134974E-01 Delta_ex -0.8371585E-01 Delta_ec 0.1758038E-01 Delta_et -0.2420641E+00 Pxc 0.7332373E+01 Qxc -0.4761891E+01 3,-1 121 3 -1 0.402326 -2.481556 -1.141663 Rho 0.2141639E+00 |GRAD(Rho)| 0.1850572E-13 GRAD(Rho)x 0.7458877E-14 GRAD(Rho)y 0.9324464E-14 GRAD(Rho)z 0.1413794E-13 Laplacian 0.8061243E+00 (-1/4)Del**2(Rho)) -0.2015311E+00 Diamond 0.2494271E+01 Metallicity 0.6553224E+01 Ellipticity 0.5708939E-01 Gb(Abramov) 0.3544671E+00 Vb(Abramov) -0.5074031E+00 Hb(Abramov) -0.1529360E+00 Ex_ueg -0.9463392E-01 Ec_ueg -0.1267145E-01 Delta_ex -0.9461156E-01 Delta_ec 0.1849579E-01 Delta_et -0.2551292E+00 Pxc 0.7468277E+01 Qxc -0.5115302E+01 3,-1 122 3 -1 0.821189 -3.463704 2.731228 Rho 0.2551590E+00 |GRAD(Rho)| 0.9051627E-08 GRAD(Rho)x 0.1861589E-08 GRAD(Rho)y -0.6781667E-08 GRAD(Rho)z 0.5698721E-08 Laplacian 0.9385374E+00 (-1/4)Del**2(Rho)) -0.2346344E+00 Diamond 0.3541980E+01 Metallicity 0.7536672E+01 Ellipticity 0.5329147E-02 Gb(Abramov) 0.4511499E+00 Vb(Abramov) -0.6676655E+00 Hb(Abramov) -0.2165156E+00 Ex_ueg -0.1195270E+00 Ec_ueg -0.1549330E-01 Delta_ex -0.1150754E+00 Delta_ec 0.2007952E-01 Delta_et -0.2772615E+00 Pxc 0.7714758E+01 Qxc -0.5730984E+01 3,-1 123 3 -1 1.211099 0.687537 4.053008 Rho 0.1619888E+00 |GRAD(Rho)| 0.1078415E-12 GRAD(Rho)x 0.9113700E-13 GRAD(Rho)y -0.1996890E-13 GRAD(Rho)z -0.5408392E-13 Laplacian 0.6393248E+00 (-1/4)Del**2(Rho)) -0.1598312E+00 Diamond 0.1451170E+01 Metallicity 0.5188397E+01 Ellipticity 0.1301028E+00 Gb(Abramov) 0.2447654E+00 Vb(Abramov) -0.3296996E+00 Hb(Abramov) -0.8493421E-01 Ex_ueg -0.6521763E-01 Ec_ueg -0.9215334E-02 Delta_ex -0.7024606E-01 Delta_ec 0.1639605E-01 Delta_et -0.2217465E+00 Pxc 0.7077077E+01 Qxc -0.4284328E+01 3,-1 124 3 -1 2.220018 1.516256 3.474924 Rho 0.1225120E+00 |GRAD(Rho)| 0.1469452E-09 GRAD(Rho)x -0.1953034E-10 GRAD(Rho)y -0.1448170E-09 GRAD(Rho)z 0.1547567E-10 Laplacian 0.4633084E+00 (-1/4)Del**2(Rho)) -0.1158271E+00 Diamond 0.7485572E+00 Metallicity 0.4494769E+01 Ellipticity 0.1457337E-01 Gb(Abramov) 0.1639874E+00 Vb(Abramov) -0.2121478E+00 Hb(Abramov) -0.4816032E-01 Ex_ueg -0.4493899E-01 Ec_ueg -0.6707879E-02 Delta_ex -0.4753305E-01 Delta_ec 0.1263229E-01 Delta_et -0.1634366E+00 Pxc 0.6699433E+01 Qxc -0.3762820E+01 3,-1 125 3 -1 2.609904 0.274093 4.321708 Rho 0.2608994E+00 |GRAD(Rho)| 0.1749783E-15 GRAD(Rho)x -0.2515349E-16 GRAD(Rho)y -0.1244122E-16 GRAD(Rho)z -0.1727134E-15 Laplacian 0.9805236E+00 (-1/4)Del**2(Rho)) -0.2451309E+00 Diamond 0.3806791E+01 Metallicity 0.7486468E+01 Ellipticity 0.1312755E-02 Gb(Abramov) 0.4692814E+00 Vb(Abramov) -0.6934319E+00 Hb(Abramov) -0.2241505E+00 Ex_ueg -0.1231258E+00 Ec_ueg -0.1589578E-01 Delta_ex -0.1209591E+00 Delta_ec 0.2088344E-01 Delta_et -0.2886542E+00 Pxc 0.7745818E+01 Qxc -0.5792106E+01 3,-1 126 3 -1 1.690468 -0.440946 3.286198 Rho 0.1339997E+00 |GRAD(Rho)| 0.2420067E-15 GRAD(Rho)x -0.8196568E-16 GRAD(Rho)y -0.2020817E-15 GRAD(Rho)z 0.1049372E-15 Laplacian 0.5676434E+00 (-1/4)Del**2(Rho)) -0.1419108E+00 Diamond 0.1016873E+01 Metallicity 0.4259685E+01 Ellipticity 0.3234204E-01 Gb(Abramov) 0.1953565E+00 Vb(Abramov) -0.2488021E+00 Hb(Abramov) -0.5344563E-01 Ex_ueg -0.5064349E-01 Ec_ueg -0.7427274E-02 Delta_ex -0.5944747E-01 Delta_ec 0.1505966E-01 Delta_et -0.1976400E+00 Pxc 0.6818583E+01 Qxc -0.3947464E+01 3,-1 127 3 -1 1.406034 3.572308 1.157197 Rho 0.1553427E+00 |GRAD(Rho)| 0.1598365E-14 GRAD(Rho)x -0.9353141E-15 GRAD(Rho)y -0.1292315E-14 GRAD(Rho)z -0.9939423E-16 Laplacian 0.6684282E+00 (-1/4)Del**2(Rho)) -0.1671070E+00 Diamond 0.1403337E+01 Metallicity 0.4627818E+01 Ellipticity 0.2463228E-01 Gb(Abramov) 0.2402949E+00 Vb(Abramov) -0.3134827E+00 Hb(Abramov) -0.7318782E-01 Ex_ueg -0.6167456E-01 Ec_ueg -0.8786394E-02 Delta_ex -0.7231533E-01 Delta_ec 0.1665270E-01 Delta_et -0.2223521E+00 Pxc 0.7019325E+01 Qxc -0.4342558E+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 82 93 120 73 122 118 59 62 79 80 66 96 104 117 111 115 112 116 65 52 49 46 48 105 70 89 103 85 97 109 99 127 108 110 87 123 126 124 114 125 94 100 95 101 121 91 56 54 45 57 58 76 68 61 47 71 75 84 88 119 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 2.401486 1.898157 1.821140 1.847953 1.720172 1.722143 2.310588 1.897880 1.959237 1.711453 2.002479 1.992630 2.567241 1.716871 1.824021 1.977347 1.894079 2.097232 2.314730 2.003938 1.720297 2.361258 2.065033 1.715642 2.514748 1.935188 1.864542 2.069513 1.905592 1.718174 2.395382 1.892501 1.878316 1.806828 2.304982 1.895745 1.951712 2.006721 2.001551 1.711544 2.526760 1.722828 1.893742 2.069583 1.788299 2.059364 2.396813 1.864132 1.720657 1.820210 1.880416 1.761366 3.039283 3.030917 3.069152 1.633251 1.756907 1.761139 0.980416 0.980371 2.403429 1.898315 1.821555 1.848466 1.720184 1.722184 2.312114 1.898974 1.959478 1.711477 2.003421 1.993400 2.568380 1.716882 1.824453 1.977619 1.894668 2.098317 2.316037 2.004254 1.720328 2.361973 2.066084 1.715651 2.516045 1.935518 1.865002 2.070533 1.906246 1.718192 2.397355 1.892705 1.878884 1.807139 2.306408 1.896861 1.951911 2.007646 2.002355 1.711569 2.528095 1.722847 1.894132 2.069832 1.788618 2.060246 2.398476 1.864279 1.720672 1.820604 1.880944 1.761415 3.055255 3.049391 3.117884 1.633262 1.756967 1.761204 0.980663 0.980616 29 25 23 25 22 21 31 27 27 24 27 25 29 21 24 25 26 25 29 27 26 29 29 24 30 26 24 25 25 23 29 24 26 23 29 24 25 25 26 22 29 23 26 25 23 27 29 24 23 27 27 26 33 33 33 23 25 24 21 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W Mo 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 As O O O O O H H 2.5574 -0.6508 2.5713 2.5347 2.2660 2.5481 2.5750 -0.6997 -0.7060 2.5747 2.4905 2.5713 -1.0943 -0.8026 -1.1162 -1.1080 -0.6788 -0.9726 -0.7239 -0.9596 -0.7056 -0.9308 -0.6831 -0.9914 -0.9848 -0.6811 -0.9450 -0.6208 -0.8697 -0.7155 -0.9106 -0.9387 -0.9153 -0.9420 -0.9517 2.1409 -0.6796 -0.8953 -0.9206 -0.9502 -0.7122 0.3135 0.3130 2.0696 1.9860 2.0972 2.0835 2.0134 2.0831 2.0660 1.9811 1.9800 2.0967 2.0945 2.0632 1.9300 1.9744 1.9260 1.9262 1.8850 1.9326 1.9764 1.9340 1.9806 1.9418 1.8846 1.9290 1.9296 1.9826 1.9373 1.9860 1.9627 1.9786 1.9571 1.9501 1.9563 1.9503 1.9491 0.8875 1.9826 1.9595 1.9513 1.9490 1.9795 0.5873 0.5881 6.0805 4.6296 6.0915 6.0764 6.0687 6.0743 6.0687 4.6783 4.6858 6.0904 6.0792 6.0716 5.1310 4.7910 5.1564 5.1490 4.7605 5.0130 4.7086 4.9937 4.6850 4.9563 4.7652 5.0344 5.0270 4.6569 4.9748 4.5982 4.8735 4.6972 4.9148 4.9532 4.9197 4.9563 4.9694 1.4037 4.6554 4.8963 4.9354 4.9685 4.6929 0.0991 0.0989 3.2653 0.0352 3.2112 3.2772 3.6519 3.2659 3.2630 0.0402 0.0401 3.2093 3.3076 3.2666 0.0333 0.0372 0.0338 0.0328 0.0333 0.0270 0.0389 0.0319 0.0400 0.0327 0.0333 0.0281 0.0282 0.0416 0.0328 0.0366 0.0334 0.0396 0.0388 0.0354 0.0393 0.0354 0.0332 10.5680 0.0416 0.0396 0.0339 0.0327 0.0398 0.0000 0.0000 14.0273 0.0000 14.0288 14.0283 0.0000 14.0287 14.0272 0.0000 0.0000 14.0289 14.0281 14.0274 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 Mo 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 As O O O O O H H 2.486391 -0.921510 2.550680 2.509969 3.122874 2.524478 2.492954 -0.716718 -0.724364 2.551323 2.499216 2.488347 -1.156315 -0.930533 -1.110497 -1.108685 -0.522121 -1.062976 -0.746731 -0.933312 -0.723426 -0.913129 -0.526338 -0.951607 -0.945967 -0.692618 -0.921049 -0.907951 -0.921381 -0.735426 -0.868471 -0.892862 -0.869947 -0.894534 -0.910125 2.266993 -0.691075 -0.856991 -0.986604 -0.907924 -0.730809 0.143818 0.144953 1.961851 -0.677745 1.966877 1.952108 2.331679 1.958315 1.967270 -0.585436 -0.588515 1.966124 1.946682 1.970524 -0.877126 -0.771812 -0.809362 -0.806383 -0.706658 -0.819662 -0.614819 -0.694849 -0.589481 -0.694914 -0.711820 -0.693853 -0.694482 -0.558292 -0.694075 -0.672126 -0.778670 -0.596795 -0.710582 -0.710739 -0.708155 -0.711449 -0.724543 1.702833 -0.556691 -0.705073 -0.800166 -0.724324 -0.591106 0.427935 0.427508 2.064718 -0.665885 2.086525 2.031530 2.418803 2.044339 2.083844 -0.552847 -0.578839 2.118059 2.028349 2.090817 -0.901964 -0.742616 -0.849131 -0.845723 -0.728033 -0.920544 -0.587524 -0.782577 -0.560217 -0.769136 -0.665211 -0.826436 -0.812449 -0.541143 -0.767016 -0.681363 -0.809827 -0.592601 -0.739263 -0.785068 -0.731368 -0.783646 -0.785284 1.706182 -0.550694 -0.726206 -0.859659 -0.784587 -0.575847 0.390185 0.439353 -4.36543083 6.86412827 7.14000023 10.82371686 -19.86392294 -22.97794383 -7.29931182 -2.95581838 13.10483368 22.81974132 -312.3026 318.0142 -62.9041 -289.6217 -2.6514 -349.4656 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:11 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -12.42305142 -12.62270711 -12.72739721 -12.76681264 -12.78585771 -12.79688555 -12.80432508 -12.82567496 -12.82885052 -12.83093310 -12.83819483 -12.83911523 -12.84050241 -12.84094862 -12.84131212 -12.84160732 -12.84183018 -12.84199788 -12.84212209 -12.84225715 -12.84233187 -12.84238064 -12.84241752 -12.84243743 -12.84246269 -12.84249999 -12.84252565 -12.84256726 -12.84258363 -12.84259837 -12.84260771 -12.84261861 -12.84262534 -12.84263319 -12.84262113 -12.84262614 GEOMETRY CONVERGED