ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:31 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.40 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 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:42 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.05 0.06 1.39 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 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:53 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.13 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 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:06 Arsenic (TZP, 3p frozen) c10-49 c10-49 c10-49 c10-49 c10-49 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.02 0.97 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 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 1 Jun10-2024 15:29:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:21 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1785.962999999998 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-2.010396 3.121088 -0.717948 0.045949 1.106571 -2.696342 4.576801 1.509390 -0.275023 3.198606 -2.897304 0.370192 4.563348 -0.999076 -1.173287 3.183749 0.847782 3.035228 -2.011302 -2.210547 -2.332047 0.102937 -0.915346 3.081686 0.085467 1.246423 5.005700 -0.159779 -0.513295 1.443129 3.198164 2.197094 -2.267372 -2.048319 2.162860 -2.749080 1.996779 5.204781 1.144631 0.286707 3.260722 1.352439 2.258861 -3.764671 1.217481 -0.302922 -0.447021 -3.513738 2.268999 2.943614 2.672467 -0.294229 -3.436940 -0.489533 1.953520 -4.953148 -1.414456 -0.181039 -2.800424 2.150203 2.254404 0.783719 -3.865777 -0.324747 1.290123 3.227316 1.972699 -1.654044 -5.088944 0.312207 1.014119 3.285333 -0.299659 -2.652260 2.494393 0.492342 -3.341694 -0.763588 -0.301101 3.488781 1.065023 0.492627 0.018343 -0.007817 -0.277971 1 3 -3 -0.856108 -3.576469 0.513546 Rho 0.1240651E+06 3,-3 2 3 -3 -2.158865 0.234302 3.012295 Rho 0.1240647E+06 3,-3 3 3 -3 2.316583 -2.498197 -0.342211 Rho 0.1240644E+06 3,-3 4 3 -3 1.292602 1.753826 3.021815 Rho 0.1240647E+06 3,-3 5 3 -3 0.887708 -2.000186 3.013732 Rho 0.1240647E+06 3,-3 6 3 -3 3.660432 -3.574530 -0.162490 Rho 0.3194953E+03 3,-3 7 3 -3 1.777934 2.318581 4.575282 Rho 0.3195023E+03 3,-3 8 3 -3 -3.584036 3.935990 0.278653 Rho 0.3193807E+03 3,-3 9 3 -3 0.466413 -1.506021 0.514348 Rho 0.3190475E+03 3,-3 10 3 -3 0.040178 -0.030286 -1.917611 Rho 0.3193794E+03 3,-3 11 3 -3 1.098547 1.159512 0.479459 Rho 0.3190093E+03 3,-3 12 3 -3 -1.527952 0.380254 0.467880 Rho 0.3190109E+03 3,-3 13 3 -3 -3.022878 -0.786942 -2.010396 Rho 0.3193686E+03 3,-3 14 3 -3 3.121088 -0.717948 0.045949 Rho 0.3188303E+03 3,-3 15 3 -3 1.106571 -2.696342 4.576801 Rho 0.3194935E+03 3,-3 16 3 -3 1.509390 -0.275023 3.198606 Rho 0.3190300E+03 3,-3 17 3 -3 -2.897304 0.370192 4.563348 Rho 0.3194998E+03 3,-3 18 3 -3 -0.999076 -1.173287 3.183749 Rho 0.3190506E+03 3,-3 19 3 -3 0.847782 3.035228 -2.011302 Rho 0.3193701E+03 3,-3 20 3 -3 -2.210547 -2.332047 0.102937 Rho 0.3188444E+03 3,-3 21 3 -3 -0.915346 3.081686 0.085467 Rho 0.3187663E+03 3,-3 22 3 -3 1.246423 5.005700 -0.159779 Rho 0.3193370E+03 3,-3 23 3 -3 -0.513295 1.443129 3.198164 Rho 0.3190353E+03 3,-3 24 3 -3 2.197094 -2.267372 -2.048319 Rho 0.3195327E+03 3,-3 25 3 -3 2.162860 -2.749080 1.996779 Rho 0.3192678E+03 3,-3 26 3 -3 5.204781 1.144631 0.286707 Rho 0.3193798E+03 3,-3 27 3 -3 3.260722 1.352439 2.258861 Rho 0.3191124E+03 3,-3 28 3 -3 -3.764671 1.217481 -0.302922 Rho 0.3189698E+03 3,-3 29 3 -3 -0.447021 -3.513738 2.268999 Rho 0.3192061E+03 3,-3 30 3 -3 2.943614 2.672467 -0.294229 Rho 0.3189700E+03 3,-3 31 3 -3 -3.436940 -0.489533 1.953520 Rho 0.3192020E+03 3,-3 32 3 -3 -4.953148 -1.414456 -0.181039 Rho 0.3193357E+03 3,-3 33 3 -3 -2.800424 2.150203 2.254404 Rho 0.3191189E+03 3,-3 34 3 -3 0.783719 -3.865777 -0.324747 Rho 0.3191053E+03 3,-3 35 3 -3 1.290123 3.227316 1.972699 Rho 0.3192119E+03 3,-3 36 3 -3 -1.654044 -5.088944 0.312207 Rho 0.3195168E+03 3,-3 37 3 -3 1.014119 3.285333 -0.299659 Rho 0.4361414E+07 3,-3 38 3 -3 -2.652260 2.494393 0.492342 Rho 0.4361415E+07 3,-3 39 3 -3 -3.341694 -0.763588 -0.301101 Rho 0.4361414E+07 3,-3 40 3 -3 3.488781 1.065023 0.492627 Rho 0.4361415E+07 3,-3 41 3 -3 0.018343 -0.007817 -0.277971 Rho 0.4276110E+05 3,-3 42 3 -1 -1.524078 -0.404270 -1.658850 Rho 0.7091237E-02 |GRAD(Rho)| 0.2992938E-14 GRAD(Rho)x 0.2365132E-14 GRAD(Rho)y 0.1833710E-14 GRAD(Rho)z -0.3657261E-16 Laplacian 0.2535499E-01 (-1/4)Del**2(Rho)) -0.6338747E-02 Diamond 0.1014127E-02 Metallicity 0.7113551E+00 Ellipticity 0.2493116E+01 Gb(Abramov) 0.4977348E-02 Vb(Abramov) -0.3615949E-02 Hb(Abramov) 0.1361399E-02 Ex_ueg -0.1006192E-02 Ec_ueg -0.2379883E-03 Delta_ex -0.1390457E-02 Delta_ec 0.8689635E-03 Delta_et -0.5212394E-02 Pxc 0.4227907E+01 Qxc -0.1600133E+01 3,-1 43 3 -1 -4.214087 -1.114372 -0.233743 Rho 0.2412190E+00 |GRAD(Rho)| 0.1887114E-12 GRAD(Rho)x 0.1755722E-12 GRAD(Rho)y 0.6706463E-13 GRAD(Rho)z -0.1699158E-13 Laplacian 0.8961321E+00 (-1/4)Del**2(Rho)) -0.2240330E+00 Diamond 0.3170065E+01 Metallicity 0.7187763E+01 Ellipticity 0.2752644E-01 Gb(Abramov) 0.4177381E+00 Vb(Abramov) -0.6114431E+00 Hb(Abramov) -0.1937050E+00 Ex_ueg -0.1109006E+00 Ec_ueg -0.1452342E-01 Delta_ex -0.1083156E+00 Delta_ec 0.1959018E-01 Delta_et -0.2706201E+00 Pxc 0.7635981E+01 Qxc -0.5529075E+01 3,-1 44 3 +1 -1.541968 -0.389321 -1.456228 Rho 0.7055344E-02 |GRAD(Rho)| 0.2627146E-17 GRAD(Rho)x -0.1541413E-17 GRAD(Rho)y -0.4987744E-18 GRAD(Rho)z 0.2068131E-17 Laplacian 0.2466915E-01 (-1/4)Del**2(Rho)) -0.6167289E-02 Diamond 0.7764479E-03 Metallicity 0.7249743E+00 Ellipticity -0.3831977E+01 Gb(Abramov) 0.4856713E-02 Vb(Abramov) -0.3546138E-02 Hb(Abramov) 0.1310575E-02 Ex_ueg -0.9994077E-03 Ec_ueg -0.2364074E-03 Delta_ex -0.1232084E-02 Delta_ec 0.6322637E-03 Delta_et -0.3861692E-02 Pxc 0.4227480E+01 Qxc -0.1948687E+01 3,+1 45 3 +3 0.001210 0.013572 1.868132 Rho 0.3342322E-02 |GRAD(Rho)| 0.8872276E-13 GRAD(Rho)x -0.2081813E-13 GRAD(Rho)y -0.5167573E-13 GRAD(Rho)z 0.6905037E-13 Laplacian 0.1292493E-01 (-1/4)Del**2(Rho)) -0.3231232E-02 Diamond 0.6097647E-04 Metallicity 0.3983507E+00 Ellipticity -0.4450484E-01 Gb(Abramov) 0.2368682E-02 Vb(Abramov) -0.1506132E-02 Hb(Abramov) 0.8625501E-03 Ex_ueg -0.3690763E-03 Ec_ueg -0.7628888E-04 Delta_ex -0.4140367E-03 Delta_ec 0.8212864E-04 Delta_et -0.5297149E-03 Pxc 0.4837878E+01 Qxc -0.5041319E+01 3,+3 46 3 -1 -3.371354 -0.612131 0.877226 Rho 0.6342920E-01 |GRAD(Rho)| 0.4331906E-16 GRAD(Rho)x -0.1480137E-16 GRAD(Rho)y 0.1370245E-16 GRAD(Rho)z 0.3833671E-16 Laplacian 0.2492026E+00 (-1/4)Del**2(Rho)) -0.6230064E-01 Diamond 0.1746309E+00 Metallicity 0.2789605E+01 Ellipticity 0.1618770E-01 Gb(Abramov) 0.7049946E-01 Vb(Abramov) -0.7869828E-01 Hb(Abramov) -0.8198819E-02 Ex_ueg -0.1868260E-01 Ec_ueg -0.3169636E-02 Delta_ex -0.2179204E-01 Delta_ec 0.7415347E-02 Delta_et -0.8310362E-01 Pxc 0.5894243E+01 Qxc -0.2938775E+01 3,-1 47 3 +1 -0.685432 -0.721260 1.569313 Rho 0.5954626E-02 |GRAD(Rho)| 0.9233686E-17 GRAD(Rho)x 0.1378867E-17 GRAD(Rho)y -0.3126258E-17 GRAD(Rho)z 0.8578240E-17 Laplacian 0.2300440E-01 (-1/4)Del**2(Rho)) -0.5751099E-02 Diamond 0.3925210E-03 Metallicity 0.5859940E+00 Ellipticity -0.1369905E+01 Gb(Abramov) 0.4395751E-02 Vb(Abramov) -0.3040403E-02 Hb(Abramov) 0.1355348E-02 Ex_ueg -0.7971213E-03 Ec_ueg -0.1882228E-03 Delta_ex -0.9730662E-03 Delta_ec 0.3486855E-03 Delta_et -0.2143848E-02 Pxc 0.4234988E+01 Qxc -0.2790670E+01 3,+1 48 3 +3 -1.355294 -1.376212 1.411049 Rho 0.3718323E-02 |GRAD(Rho)| 0.9753264E-13 GRAD(Rho)x -0.4720722E-13 GRAD(Rho)y -0.1684092E-13 GRAD(Rho)z 0.8366886E-13 Laplacian 0.1512617E-01 (-1/4)Del**2(Rho)) -0.3781543E-02 Diamond 0.1262910E-03 Metallicity 0.4065645E+00 Ellipticity -0.3852145E+00 Gb(Abramov) 0.2777269E-02 Vb(Abramov) -0.1772994E-02 Hb(Abramov) 0.1004274E-02 Ex_ueg -0.4254494E-03 Ec_ueg -0.9218097E-04 Delta_ex -0.5586598E-03 Delta_ec 0.2039475E-03 Delta_et -0.1125636E-02 Pxc 0.4615371E+01 Qxc -0.2739233E+01 3,+3 49 3 -1 -3.544063 0.284611 -0.287646 Rho 0.1157635E+00 |GRAD(Rho)| 0.1806913E-15 GRAD(Rho)x 0.1189539E-15 GRAD(Rho)y -0.1359996E-15 GRAD(Rho)z -0.1845050E-17 Laplacian 0.4445832E+00 (-1/4)Del**2(Rho)) -0.1111458E+00 Diamond 0.6736273E+00 Metallicity 0.4261993E+01 Ellipticity 0.2590993E-01 Gb(Abramov) 0.1530476E+00 Vb(Abramov) -0.1949495E+00 Hb(Abramov) -0.4190184E-01 Ex_ueg -0.4166907E-01 Ec_ueg -0.6289467E-02 Delta_ex -0.4504072E-01 Delta_ec 0.1234747E-01 Delta_et -0.1582346E+00 Pxc 0.6625216E+01 Qxc -0.3647769E+01 3,-1 50 3 -1 -3.233587 1.799520 0.068392 Rho 0.1716124E+00 |GRAD(Rho)| 0.1001916E-11 GRAD(Rho)x -0.5924968E-12 GRAD(Rho)y -0.6889411E-12 GRAD(Rho)z -0.4220703E-12 Laplacian 0.6580232E+00 (-1/4)Del**2(Rho)) -0.1645058E+00 Diamond 0.1577264E+01 Metallicity 0.5549914E+01 Ellipticity 0.6239393E-01 Gb(Abramov) 0.2618360E+00 Vb(Abramov) -0.3591662E+00 Hb(Abramov) -0.9733022E-01 Ex_ueg -0.7043412E-01 Ec_ueg -0.9841084E-02 Delta_ex -0.7314587E-01 Delta_ec 0.1628117E-01 Delta_et -0.2208809E+00 Pxc 0.7157151E+01 Qxc -0.4492667E+01 3,-1 51 3 -1 -3.169167 -0.775094 -1.225512 Rho 0.2426655E+00 |GRAD(Rho)| 0.4429066E-15 GRAD(Rho)x -0.2835189E-15 GRAD(Rho)y -0.1861745E-15 GRAD(Rho)z -0.2848199E-15 Laplacian 0.9215086E+00 (-1/4)Del**2(Rho)) -0.2303772E+00 Diamond 0.3268997E+01 Metallicity 0.7059821E+01 Ellipticity 0.1751639E-01 Gb(Abramov) 0.4246550E+00 Vb(Abramov) -0.6189329E+00 Hb(Abramov) -0.1942779E+00 Ex_ueg -0.1117881E+00 Ec_ueg -0.1462356E-01 Delta_ex -0.1114819E+00 Delta_ec 0.1997426E-01 Delta_et -0.2753631E+00 Pxc 0.7644383E+01 Qxc -0.5581276E+01 3,-1 52 3 -1 -2.733942 -1.587490 -0.082651 Rho 0.1253898E+00 |GRAD(Rho)| 0.5672800E-15 GRAD(Rho)x -0.4469623E-16 GRAD(Rho)y 0.5654521E-15 GRAD(Rho)z -0.8531316E-17 Laplacian 0.5323707E+00 (-1/4)Del**2(Rho)) -0.1330927E+00 Diamond 0.8850907E+00 Metallicity 0.4066021E+01 Ellipticity 0.2362364E-01 Gb(Abramov) 0.1789214E+00 Vb(Abramov) -0.2247501E+00 Hb(Abramov) -0.4582871E-01 Ex_ueg -0.4635197E-01 Ec_ueg -0.6887265E-02 Delta_ex -0.5492916E-01 Delta_ec 0.1445059E-01 Delta_et -0.1877423E+00 Pxc 0.6730098E+01 Qxc -0.3801170E+01 3,-1 53 3 +1 -1.667317 -1.574558 1.600259 Rho 0.3875679E-02 |GRAD(Rho)| 0.8630022E-18 GRAD(Rho)x 0.6685668E-18 GRAD(Rho)y -0.2266677E-18 GRAD(Rho)z -0.4964001E-18 Laplacian 0.1575288E-01 (-1/4)Del**2(Rho)) -0.3938221E-02 Diamond 0.2395696E-03 Metallicity 0.4183112E+00 Ellipticity -0.1754299E+01 Gb(Abramov) 0.2900048E-02 Vb(Abramov) -0.1861874E-02 Hb(Abramov) 0.1038173E-02 Ex_ueg -0.4496233E-03 Ec_ueg -0.9885426E-04 Delta_ex -0.7185349E-03 Delta_ec 0.4463455E-03 Delta_et -0.2265568E-02 Pxc 0.4548345E+01 Qxc -0.1609818E+01 3,+1 54 3 +1 -2.623637 0.802142 0.092740 Rho 0.3230888E-01 |GRAD(Rho)| 0.1156350E-16 GRAD(Rho)x -0.1116637E-16 GRAD(Rho)y -0.2750318E-17 GRAD(Rho)z -0.1209362E-17 Laplacian 0.1336819E+00 (-1/4)Del**2(Rho)) -0.3342048E-01 Diamond 0.2626765E-01 Metallicity 0.1689444E+01 Ellipticity -0.9660549E+01 Gb(Abramov) 0.3169066E-01 Vb(Abramov) -0.2996083E-01 Hb(Abramov) 0.1729822E-02 Ex_ueg -0.7600013E-02 Ec_ueg -0.1463306E-02 Delta_ex -0.9014572E-02 Delta_ec 0.2457498E-02 Delta_et -0.2306001E-01 Pxc 0.5193729E+01 Qxc -0.3668190E+01 3,+1 55 3 -1 -2.830266 -0.143790 2.433200 Rho 0.1891771E+00 |GRAD(Rho)| 0.1017627E-14 GRAD(Rho)x -0.7091224E-15 GRAD(Rho)y -0.2107011E-15 GRAD(Rho)z -0.6987954E-15 Laplacian 0.7021445E+00 (-1/4)Del**2(Rho)) -0.1755361E+00 Diamond 0.1871985E+01 Metallicity 0.6118351E+01 Ellipticity 0.5318642E-01 Gb(Abramov) 0.2960227E+00 Vb(Abramov) -0.4165092E+00 Hb(Abramov) -0.1204866E+00 Ex_ueg -0.8020656E-01 Ec_ueg -0.1099703E-01 Delta_ex -0.7983900E-01 Delta_ec 0.1667351E-01 Delta_et -0.2277625E+00 Pxc 0.7293473E+01 Qxc -0.4788373E+01 3,-1 56 3 +1 -2.114088 0.981843 1.591953 Rho 0.1853154E-01 |GRAD(Rho)| 0.2846647E-16 GRAD(Rho)x -0.8769760E-17 GRAD(Rho)y 0.2443147E-16 GRAD(Rho)z 0.1168481E-16 Laplacian 0.6460577E-01 (-1/4)Del**2(Rho)) -0.1615144E-01 Diamond 0.4033716E-02 Metallicity 0.1384186E+01 Ellipticity -0.1728038E+01 Gb(Abramov) 0.1449373E-01 Vb(Abramov) -0.1283601E-01 Hb(Abramov) 0.1657715E-02 Ex_ueg -0.3621877E-02 Ec_ueg -0.7689044E-03 Delta_ex -0.3458979E-02 Delta_ec 0.6439498E-03 Delta_et -0.5461108E-02 Pxc 0.4710439E+01 Qxc -0.5371504E+01 3,+1 57 3 -1 -2.728468 2.299476 1.438831 Rho 0.2054378E+00 |GRAD(Rho)| 0.4593004E-15 GRAD(Rho)x -0.1485018E-15 GRAD(Rho)y 0.9019207E-16 GRAD(Rho)z 0.4251699E-15 Laplacian 0.7599514E+00 (-1/4)Del**2(Rho)) -0.1899878E+00 Diamond 0.2264734E+01 Metallicity 0.6485766E+01 Ellipticity 0.5580591E-01 Gb(Abramov) 0.3320280E+00 Vb(Abramov) -0.4740682E+00 Hb(Abramov) -0.1420402E+00 Ex_ueg -0.8952799E-01 Ec_ueg -0.1208274E-01 Delta_ex -0.8842811E-01 Delta_ec 0.1796772E-01 Delta_et -0.2483034E+00 Pxc 0.7409577E+01 Qxc -0.4921500E+01 3,-1 58 3 -1 -2.050201 1.407706 0.459282 Rho 0.4801669E-01 |GRAD(Rho)| 0.1049336E-15 GRAD(Rho)x 0.5366017E-16 GRAD(Rho)y -0.9012939E-16 GRAD(Rho)z 0.2888329E-17 Laplacian 0.1874446E+00 (-1/4)Del**2(Rho)) -0.4686115E-01 Diamond 0.8738866E-01 Metallicity 0.2331993E+01 Ellipticity 0.4817938E-01 Gb(Abramov) 0.4945408E-01 Vb(Abramov) -0.5204701E-01 Hb(Abramov) -0.2592927E-02 Ex_ueg -0.1288966E-01 Ec_ueg -0.2305541E-02 Delta_ex -0.1515705E-01 Delta_ec 0.5380085E-02 Delta_et -0.5608184E-01 Pxc 0.5590731E+01 Qxc -0.2817251E+01 3,-1 59 3 -1 -3.156750 3.274478 0.375953 Rho 0.2486175E+00 |GRAD(Rho)| 0.4355176E-14 GRAD(Rho)x 0.2446231E-14 GRAD(Rho)y -0.3550328E-14 GRAD(Rho)z 0.6153660E-15 Laplacian 0.9188492E+00 (-1/4)Del**2(Rho)) -0.2297123E+00 Diamond 0.3362575E+01 Metallicity 0.7372051E+01 Ellipticity 0.3639174E-02 Gb(Abramov) 0.4353833E+00 Vb(Abramov) -0.6410543E+00 Hb(Abramov) -0.2056710E+00 Ex_ueg -0.1154589E+00 Ec_ueg -0.1503685E-01 Delta_ex -0.1119026E+00 Delta_ec 0.1983029E-01 Delta_et -0.2737904E+00 Pxc 0.7678395E+01 Qxc -0.5643013E+01 3,-1 60 3 +3 -0.501290 1.897221 1.430925 Rho 0.3670093E-02 |GRAD(Rho)| 0.3924080E-17 GRAD(Rho)x -0.7960275E-18 GRAD(Rho)y 0.1112236E-17 GRAD(Rho)z -0.3677999E-17 Laplacian 0.1487572E-01 (-1/4)Del**2(Rho)) -0.3718930E-02 Diamond 0.1259968E-03 Metallicity 0.4045109E+00 Ellipticity -0.5499805E+00 Gb(Abramov) 0.2730011E-02 Vb(Abramov) -0.1741093E-02 Hb(Abramov) 0.9889187E-03 Ex_ueg -0.4181074E-03 Ec_ueg -0.9013822E-04 Delta_ex -0.5532931E-03 Delta_ec 0.2105002E-03 Delta_et -0.1148155E-02 Pxc 0.4638513E+01 Qxc -0.2628468E+01 3,+3 61 3 -1 -2.383833 -0.184501 0.083966 Rho 0.6426171E-01 |GRAD(Rho)| 0.1554676E-15 GRAD(Rho)x -0.3733552E-16 GRAD(Rho)y -0.1131119E-15 GRAD(Rho)z -0.9990965E-16 Laplacian 0.2464800E+00 (-1/4)Del**2(Rho)) -0.6161999E-01 Diamond 0.1729986E+00 Metallicity 0.2882385E+01 Ellipticity 0.2033264E-01 Gb(Abramov) 0.7068208E-01 Vb(Abramov) -0.7974418E-01 Hb(Abramov) -0.9062095E-02 Ex_ueg -0.1901026E-01 Ec_ueg -0.3217182E-02 Delta_ex -0.2153930E-01 Delta_ec 0.7178640E-02 Delta_et -0.8063153E-01 Pxc 0.5908978E+01 Qxc -0.3000470E+01 3,-1 62 3 -1 -2.478648 1.226462 2.592505 Rho 0.7812620E-01 |GRAD(Rho)| 0.3140311E-13 GRAD(Rho)x -0.8937009E-14 GRAD(Rho)y 0.2766764E-13 GRAD(Rho)z -0.1186537E-13 Laplacian 0.3094805E+00 (-1/4)Del**2(Rho)) -0.7737012E-01 Diamond 0.2834862E+00 Metallicity 0.3179126E+01 Ellipticity 0.1987531E-01 Gb(Abramov) 0.9257497E-01 Vb(Abramov) -0.1077798E+00 Hb(Abramov) -0.1520485E-01 Ex_ueg -0.2466687E-01 Ec_ueg -0.4020336E-02 Delta_ex -0.2845258E-01 Delta_ec 0.9006095E-02 Delta_et -0.1060812E+00 Pxc 0.6135524E+01 Qxc -0.3159259E+01 3,-1 63 3 +1 -2.229227 0.087284 1.512243 Rho 0.2503067E-01 |GRAD(Rho)| 0.3505336E-16 GRAD(Rho)x 0.9134112E-17 GRAD(Rho)y 0.2162889E-16 GRAD(Rho)z -0.2602878E-16 Laplacian 0.9574415E-01 (-1/4)Del**2(Rho)) -0.2393604E-01 Diamond 0.1187862E-01 Metallicity 0.1541541E+01 Ellipticity -0.3167075E+01 Gb(Abramov) 0.2210709E-01 Vb(Abramov) -0.2027814E-01 Hb(Abramov) 0.1828950E-02 Ex_ueg -0.5407730E-02 Ec_ueg -0.1090258E-02 Delta_ex -0.5884634E-02 Delta_ec 0.1496007E-02 Delta_et -0.1323924E-01 Pxc 0.4960044E+01 Qxc -0.3933559E+01 3,+1 64 3 -1 -1.850443 0.296990 1.698166 Rho 0.2720995E-01 |GRAD(Rho)| 0.3895677E-16 GRAD(Rho)x 0.3216475E-17 GRAD(Rho)y 0.7537809E-17 GRAD(Rho)z -0.3808498E-16 Laplacian 0.1059719E+00 (-1/4)Del**2(Rho)) -0.2649297E-01 Diamond 0.2221725E-01 Metallicity 0.1600670E+01 Ellipticity 0.3594794E+00 Gb(Abramov) 0.2472974E-01 Vb(Abramov) -0.2296650E-01 Hb(Abramov) 0.1763238E-02 Ex_ueg -0.6044429E-02 Ec_ueg -0.1200613E-02 Delta_ex -0.7386474E-02 Delta_ec 0.2948716E-02 Delta_et -0.2637520E-01 Pxc 0.5034455E+01 Qxc -0.2504979E+01 3,-1 65 3 +1 -0.511068 2.218267 1.592639 Rho 0.3762677E-02 |GRAD(Rho)| 0.3837296E-17 GRAD(Rho)x -0.1110804E-17 GRAD(Rho)y 0.2334384E-17 GRAD(Rho)z -0.2835772E-17 Laplacian 0.1525606E-01 (-1/4)Del**2(Rho)) -0.3814015E-02 Diamond 0.2090382E-03 Metallicity 0.4111488E+00 Ellipticity -0.1523513E+01 Gb(Abramov) 0.2804031E-02 Vb(Abramov) -0.1794048E-02 Hb(Abramov) 0.1009984E-02 Ex_ueg -0.4322294E-03 Ec_ueg -0.9406063E-04 Delta_ex -0.6730210E-03 Delta_ec 0.3985124E-03 Delta_et -0.2020465E-02 Pxc 0.4595221E+01 Qxc -0.1688833E+01 3,+1 66 3 -1 -1.721166 2.798989 0.273959 Rho 0.1611682E+00 |GRAD(Rho)| 0.2212981E-15 GRAD(Rho)x 0.1668587E-15 GRAD(Rho)y -0.9890634E-16 GRAD(Rho)z -0.1065296E-15 Laplacian 0.6907209E+00 (-1/4)Del**2(Rho)) -0.1726802E+00 Diamond 0.1510765E+01 Metallicity 0.4761853E+01 Ellipticity 0.2651861E-01 Gb(Abramov) 0.2521665E+00 Vb(Abramov) -0.3316527E+00 Hb(Abramov) -0.7948624E-01 Ex_ueg -0.6477748E-01 Ec_ueg -0.9162229E-02 Delta_ex -0.7536792E-01 Delta_ec 0.1696852E-01 Delta_et -0.2274264E+00 Pxc 0.7070058E+01 Qxc -0.4441632E+01 3,-1 67 3 +1 -1.138493 -1.239252 0.128685 Rho 0.1061568E-01 |GRAD(Rho)| 0.4986275E-17 GRAD(Rho)x 0.2521908E-17 GRAD(Rho)y 0.4301472E-17 GRAD(Rho)z -0.1621274E-19 Laplacian 0.4206463E-01 (-1/4)Del**2(Rho)) -0.1051616E-01 Diamond 0.1469501E-02 Metallicity 0.8399931E+00 Ellipticity -0.1486110E+01 Gb(Abramov) 0.8483021E-02 Vb(Abramov) -0.6449885E-02 Hb(Abramov) 0.2033136E-02 Ex_ueg -0.1723119E-02 Ec_ueg -0.3960470E-03 Delta_ex -0.2017350E-02 Delta_ec 0.5730604E-03 Delta_et -0.4147312E-02 Pxc 0.4350795E+01 Qxc -0.3520309E+01 3,+1 68 3 -1 -1.528742 -0.502656 3.095546 Rho 0.1727977E+00 |GRAD(Rho)| 0.6008507E-13 GRAD(Rho)x -0.4298021E-13 GRAD(Rho)y 0.4190347E-13 GRAD(Rho)z -0.2648821E-14 Laplacian 0.7054880E+00 (-1/4)Del**2(Rho)) -0.1763720E+00 Diamond 0.1669854E+01 Metallicity 0.5236249E+01 Ellipticity 0.2851223E-01 Gb(Abramov) 0.2715026E+00 Vb(Abramov) -0.3666332E+00 Hb(Abramov) -0.9513062E-01 Ex_ueg -0.7108355E-01 Ec_ueg -0.9918536E-02 Delta_ex -0.7826653E-01 Delta_ec 0.1690588E-01 Delta_et -0.2280902E+00 Pxc 0.7166739E+01 Qxc -0.4629545E+01 3,-1 69 3 +1 1.136144 -1.205995 -1.373569 Rho 0.7339337E-02 |GRAD(Rho)| 0.1514624E-16 GRAD(Rho)x 0.9008623E-17 GRAD(Rho)y -0.1202945E-16 GRAD(Rho)z -0.1882976E-17 Laplacian 0.2537817E-01 (-1/4)Del**2(Rho)) -0.6344543E-02 Diamond 0.7475047E-03 Metallicity 0.7526289E+00 Ellipticity -0.2503844E+01 Gb(Abramov) 0.5025543E-02 Vb(Abramov) -0.3706543E-02 Hb(Abramov) 0.1319000E-02 Ex_ueg -0.1053402E-02 Ec_ueg -0.2489326E-03 Delta_ex -0.1225520E-02 Delta_ec 0.5560460E-03 Delta_et -0.3479293E-02 Pxc 0.4231675E+01 Qxc -0.2203991E+01 3,+1 70 3 -1 -0.189331 -2.498304 0.491412 Rho 0.3962874E-01 |GRAD(Rho)| 0.2548833E-13 GRAD(Rho)x 0.2180079E-14 GRAD(Rho)y 0.8862116E-14 GRAD(Rho)z 0.2379842E-13 Laplacian 0.1591656E+00 (-1/4)Del**2(Rho)) -0.3979140E-01 Diamond 0.5873614E-01 Metallicity 0.1994257E+01 Ellipticity 0.7336976E-01 Gb(Abramov) 0.3975331E-01 Vb(Abramov) -0.3971522E-01 Hb(Abramov) 0.3808750E-04 Ex_ueg -0.9978503E-02 Ec_ueg -0.1850169E-02 Delta_ex -0.1235760E-01 Delta_ec 0.4741314E-02 Delta_et -0.4700112E-01 Pxc 0.5393294E+01 Qxc -0.2606366E+01 3,-1 71 3 -1 -1.282795 -4.385384 0.404883 Rho 0.2364846E+00 |GRAD(Rho)| 0.6063929E-13 GRAD(Rho)x 0.2960886E-13 GRAD(Rho)y 0.5245663E-13 GRAD(Rho)z 0.6981462E-14 Laplacian 0.8567877E+00 (-1/4)Del**2(Rho)) -0.2141969E+00 Diamond 0.2975072E+01 Metallicity 0.7273521E+01 Ellipticity 0.2993479E-02 Gb(Abramov) 0.4024589E+00 Vb(Abramov) -0.5907209E+00 Hb(Abramov) -0.1882620E+00 Ex_ueg -0.1080079E+00 Ec_ueg -0.1419644E-01 Delta_ex -0.1031097E+00 Delta_ec 0.1899240E-01 Delta_et -0.2628624E+00 Pxc 0.7608096E+01 Qxc -0.5429000E+01 3,-1 72 3 -1 -1.566076 -2.911527 0.295376 Rho 0.1487678E+00 |GRAD(Rho)| 0.2673618E-15 GRAD(Rho)x 0.2501797E-15 GRAD(Rho)y 0.9429848E-16 GRAD(Rho)z -0.5421011E-18 Laplacian 0.6360110E+00 (-1/4)Del**2(Rho)) -0.1590028E+00 Diamond 0.1250047E+01 Metallicity 0.4525468E+01 Ellipticity 0.2384254E-01 Gb(Abramov) 0.2259288E+00 Vb(Abramov) -0.2928549E+00 Hb(Abramov) -0.6692606E-01 Ex_ueg -0.5821886E-01 Ec_ueg -0.8364683E-02 Delta_ex -0.6790021E-01 Delta_ec 0.1570038E-01 Delta_et -0.2076915E+00 Pxc 0.6960080E+01 Qxc -0.4324751E+01 3,-1 73 3 +1 0.176503 -2.361946 1.574481 Rho 0.1835444E-01 |GRAD(Rho)| 0.2366203E-16 GRAD(Rho)x 0.1657857E-16 GRAD(Rho)y 0.1584609E-16 GRAD(Rho)z 0.5826157E-17 Laplacian 0.6471854E-01 (-1/4)Del**2(Rho)) -0.1617964E-01 Diamond 0.4525197E-02 Metallicity 0.1359835E+01 Ellipticity -0.2006881E+01 Gb(Abramov) 0.1445336E-01 Vb(Abramov) -0.1272709E-01 Hb(Abramov) 0.1726272E-02 Ex_ueg -0.3575800E-02 Ec_ueg -0.7603244E-03 Delta_ex -0.3543901E-02 Delta_ec 0.8025615E-03 Delta_et -0.6681104E-02 Pxc 0.4702993E+01 Qxc -0.4415738E+01 3,+1 74 3 +1 -0.475528 1.616681 0.126606 Rho 0.1080318E-01 |GRAD(Rho)| 0.3486703E-16 GRAD(Rho)x -0.2434314E-16 GRAD(Rho)y -0.2298824E-16 GRAD(Rho)z 0.9729437E-17 Laplacian 0.4375849E-01 (-1/4)Del**2(Rho)) -0.1093962E-01 Diamond 0.1523545E-02 Metallicity 0.8313879E+00 Ellipticity -0.1434763E+01 Gb(Abramov) 0.8808926E-02 Vb(Abramov) -0.6678231E-02 Hb(Abramov) 0.2130696E-02 Ex_ueg -0.1763819E-02 Ec_ueg -0.4046055E-03 Delta_ex -0.2094115E-02 Delta_ec 0.5710983E-03 Delta_et -0.4170598E-02 Pxc 0.4359355E+01 Qxc -0.3666820E+01 3,+1 75 3 +1 1.194241 1.896576 1.530181 Rho 0.2547320E-01 |GRAD(Rho)| 0.3143792E-14 GRAD(Rho)x 0.2811706E-15 GRAD(Rho)y 0.6414044E-15 GRAD(Rho)z 0.3064795E-14 Laplacian 0.9785540E-01 (-1/4)Del**2(Rho)) -0.2446385E-01 Diamond 0.1238617E-01 Metallicity 0.1552986E+01 Ellipticity -0.3139661E+01 Gb(Abramov) 0.2264124E-01 Vb(Abramov) -0.2081863E-01 Hb(Abramov) 0.1822612E-02 Ex_ueg -0.5535580E-02 Ec_ueg -0.1112569E-02 Delta_ex -0.6037534E-02 Delta_ec 0.1519274E-02 Delta_et -0.1350335E-01 Pxc 0.4975495E+01 Qxc -0.3973960E+01 3,+1 76 3 -1 -0.724942 0.180569 0.077791 Rho 0.1615344E+00 |GRAD(Rho)| 0.3195595E-12 GRAD(Rho)x -0.1745375E-12 GRAD(Rho)y 0.2577192E-12 GRAD(Rho)z -0.7235879E-13 Laplacian 0.3944186E+00 (-1/4)Del**2(Rho)) -0.9860464E-01 Diamond 0.8917085E+00 Metallicity 0.8370746E+01 Ellipticity 0.1104913E-01 Gb(Abramov) 0.2033022E+00 Vb(Abramov) -0.3079997E+00 Hb(Abramov) -0.1046975E+00 Ex_ueg -0.6497382E-01 Ec_ueg -0.9185924E-02 Delta_ex -0.4330193E-01 Delta_ec 0.1011353E-01 Delta_et -0.1367060E+00 Pxc 0.7073194E+01 Qxc -0.4281585E+01 3,-1 77 3 +1 -0.291366 0.962442 1.569555 Rho 0.5826601E-02 |GRAD(Rho)| 0.9511069E-15 GRAD(Rho)x 0.3131538E-15 GRAD(Rho)y -0.1236074E-15 GRAD(Rho)z -0.8895281E-15 Laplacian 0.2243513E-01 (-1/4)Del**2(Rho)) -0.5608782E-02 Diamond 0.3726037E-03 Metallicity 0.5794866E+00 Ellipticity -0.1367609E+01 Gb(Abramov) 0.4280890E-02 Vb(Abramov) -0.2952999E-02 Hb(Abramov) 0.1327892E-02 Ex_ueg -0.7743525E-03 Ec_ueg -0.1826564E-03 Delta_ex -0.9447220E-03 Delta_ec 0.3412793E-03 Delta_et -0.2085140E-02 Pxc 0.4239394E+01 Qxc -0.2768178E+01 3,+1 78 3 +1 0.470260 1.537549 -1.494142 Rho 0.6951741E-02 |GRAD(Rho)| 0.1593377E-16 GRAD(Rho)x 0.5842549E-17 GRAD(Rho)y 0.1455653E-16 GRAD(Rho)z -0.2803026E-17 Laplacian 0.2426438E-01 (-1/4)Del**2(Rho)) -0.6066096E-02 Diamond 0.7829472E-03 Metallicity 0.7191176E+00 Ellipticity -0.5454926E+01 Gb(Abramov) 0.4771103E-02 Vb(Abramov) -0.3476111E-02 Hb(Abramov) 0.1294993E-02 Ex_ueg -0.9798882E-03 Ec_ueg -0.2318475E-03 Delta_ex -0.1228549E-02 Delta_ec 0.6585769E-03 Delta_et -0.3987847E-02 Pxc 0.4226434E+01 Qxc -0.1865460E+01 3,+1 79 3 -1 -1.291214 0.863601 3.098934 Rho 0.9989822E-01 |GRAD(Rho)| 0.4998435E-15 GRAD(Rho)x -0.4044006E-15 GRAD(Rho)y -0.2891398E-15 GRAD(Rho)z -0.5197902E-16 Laplacian 0.4176577E+00 (-1/4)Del**2(Rho)) -0.1044144E+00 Diamond 0.5191731E+00 Metallicity 0.3548588E+01 Ellipticity 0.3016313E-01 Gb(Abramov) 0.1313636E+00 Vb(Abramov) -0.1583127E+00 Hb(Abramov) -0.2694916E-01 Ex_ueg -0.3423435E-01 Ec_ueg -0.5318887E-02 Delta_ex -0.4069838E-01 Delta_ec 0.1166000E-01 Delta_et -0.1448251E+00 Pxc 0.6436374E+01 Qxc -0.3490427E+01 3,-1 80 3 -1 -0.630633 -3.533765 1.445290 Rho 0.1913248E+00 |GRAD(Rho)| 0.2355665E-15 GRAD(Rho)x 0.1257132E-15 GRAD(Rho)y 0.1991595E-15 GRAD(Rho)z -0.4824700E-17 Laplacian 0.7045380E+00 (-1/4)Del**2(Rho)) -0.1761345E+00 Diamond 0.1919385E+01 Metallicity 0.6213373E+01 Ellipticity 0.5682252E-01 Gb(Abramov) 0.2998212E+00 Vb(Abramov) -0.4235079E+00 Hb(Abramov) -0.1236867E+00 Ex_ueg -0.8142292E-01 Ec_ueg -0.1113958E-01 Delta_ex -0.8045166E-01 Delta_ec 0.1687724E-01 Delta_et -0.2314292E+00 Pxc 0.7309337E+01 Qxc -0.4766873E+01 3,-1 81 3 -1 0.017075 -3.711759 0.071389 Rho 0.1644348E+00 |GRAD(Rho)| 0.7444387E-14 GRAD(Rho)x 0.1140852E-14 GRAD(Rho)y 0.7186892E-14 GRAD(Rho)z 0.1570331E-14 Laplacian 0.6184521E+00 (-1/4)Del**2(Rho)) -0.1546130E+00 Diamond 0.1402258E+01 Metallicity 0.5499165E+01 Ellipticity 0.6041242E-01 Gb(Abramov) 0.2447824E+00 Vb(Abramov) -0.3349519E+00 Hb(Abramov) -0.9016941E-01 Ex_ueg -0.6653397E-01 Ec_ueg -0.9373865E-02 Delta_ex -0.6796655E-01 Delta_ec 0.1537584E-01 Delta_et -0.2072749E+00 Pxc 0.7097816E+01 Qxc -0.4420348E+01 3,-1 82 3 +1 -0.001587 -0.005541 3.158835 Rho 0.1112983E-01 |GRAD(Rho)| 0.1535631E-16 GRAD(Rho)x -0.6159015E-17 GRAD(Rho)y -0.1399362E-16 GRAD(Rho)z -0.1435825E-17 Laplacian 0.5398947E-01 (-1/4)Del**2(Rho)) -0.1349737E-01 Diamond 0.1960987E-02 Metallicity 0.7081391E+00 Ellipticity -0.1251819E+01 Gb(Abramov) 0.1059125E-01 Vb(Abramov) -0.7685127E-02 Hb(Abramov) 0.2906120E-02 Ex_ueg -0.1835284E-02 Ec_ueg -0.4195496E-03 Delta_ex -0.2604896E-02 Delta_ec 0.7063153E-03 Delta_et -0.5194813E-02 Pxc 0.4374415E+01 Qxc -0.3688008E+01 3,+1 83 3 -1 0.189661 -2.774090 2.602487 Rho 0.7949965E-01 |GRAD(Rho)| 0.1177666E-15 GRAD(Rho)x -0.8752222E-16 GRAD(Rho)y -0.3142492E-16 GRAD(Rho)z 0.7225869E-16 Laplacian 0.3137943E+00 (-1/4)Del**2(Rho)) -0.7844857E-01 Diamond 0.2950943E+00 Metallicity 0.3227826E+01 Ellipticity 0.1950250E-01 Gb(Abramov) 0.9450211E-01 Vb(Abramov) -0.1105556E+00 Hb(Abramov) -0.1605354E-01 Ex_ueg -0.2524674E-01 Ec_ueg -0.4100982E-02 Delta_ex -0.2899834E-01 Delta_ec 0.9161923E-02 Delta_et -0.1083900E+00 Pxc 0.6156268E+01 Qxc -0.3165093E+01 3,-1 84 3 -1 0.233432 -0.728649 0.101195 Rho 0.1644694E+00 |GRAD(Rho)| 0.1271940E-14 GRAD(Rho)x -0.4007211E-15 GRAD(Rho)y 0.1075529E-14 GRAD(Rho)z -0.5481726E-15 Laplacian 0.4029075E+00 (-1/4)Del**2(Rho)) -0.1007269E+00 Diamond 0.9298306E+00 Metallicity 0.8444031E+01 Ellipticity 0.1251532E-01 Gb(Abramov) 0.2089080E+00 Vb(Abramov) -0.3170892E+00 Hb(Abramov) -0.1081812E+00 Ex_ueg -0.6655264E-01 Ec_ueg -0.9376110E-02 Delta_ex -0.4442248E-01 Delta_ec 0.1026911E-01 Delta_et -0.1391000E+00 Pxc 0.7098108E+01 Qxc -0.4325836E+01 3,-1 85 3 -1 0.028855 -0.018589 -1.078560 Rho 0.2107999E+00 |GRAD(Rho)| 0.1756533E-13 GRAD(Rho)x -0.2096847E-15 GRAD(Rho)y 0.2467644E-15 GRAD(Rho)z 0.1756234E-13 Laplacian 0.6123387E+00 (-1/4)Del**2(Rho)) -0.1530847E+00 Diamond 0.1775361E+01 Metallicity 0.8402438E+01 Ellipticity 0.4255991E-03 Gb(Abramov) 0.3164372E+00 Vb(Abramov) -0.4797897E+00 Hb(Abramov) -0.1633525E+00 Ex_ueg -0.9265712E-01 Ec_ueg -0.1244399E-01 Delta_ex -0.7104668E-01 Delta_ec 0.1316773E-01 Delta_et -0.1779341E+00 Pxc 0.7445931E+01 Qxc -0.5395515E+01 3,-1 86 3 -1 0.679584 -1.741063 1.725072 Rho 0.2951061E-01 |GRAD(Rho)| 0.2606999E-16 GRAD(Rho)x -0.6518051E-18 GRAD(Rho)y -0.4407880E-17 GRAD(Rho)z 0.2568638E-16 Laplacian 0.1162796E+00 (-1/4)Del**2(Rho)) -0.2906989E-01 Diamond 0.2811490E-01 Metallicity 0.1670090E+01 Ellipticity 0.2426613E+00 Gb(Abramov) 0.2747149E-01 Vb(Abramov) -0.2587308E-01 Hb(Abramov) 0.1598406E-02 Ex_ueg -0.6735284E-02 Ec_ueg -0.1318391E-02 Delta_ex -0.8345091E-02 Delta_ec 0.3372500E-02 Delta_et -0.3083968E-01 Pxc 0.5108714E+01 Qxc -0.2474453E+01 3,-1 87 3 -1 1.135638 -1.172625 -1.728260 Rho 0.7541157E-02 |GRAD(Rho)| 0.1130502E-16 GRAD(Rho)x 0.2178988E-17 GRAD(Rho)y 0.1043417E-16 GRAD(Rho)z 0.3766129E-17 Laplacian 0.2749525E-01 (-1/4)Del**2(Rho)) -0.6873812E-02 Diamond 0.1269421E-02 Metallicity 0.7268066E+00 Ellipticity 0.1179599E+01 Gb(Abramov) 0.5415196E-02 Vb(Abramov) -0.3956581E-02 Hb(Abramov) 0.1458615E-02 Ex_ueg -0.1092201E-02 Ec_ueg -0.2578565E-03 Delta_ex -0.1566422E-02 Delta_ec 0.1013900E-02 Delta_et -0.6170548E-02 Pxc 0.4235690E+01 Qxc -0.1544946E+01 3,-1 88 3 -1 0.458854 1.531700 -1.627234 Rho 0.6961688E-02 |GRAD(Rho)| 0.3359737E-17 GRAD(Rho)x -0.1467173E-18 GRAD(Rho)y -0.2334313E-17 GRAD(Rho)z -0.2411905E-17 Laplacian 0.2465777E-01 (-1/4)Del**2(Rho)) -0.6164441E-02 Diamond 0.9298643E-03 Metallicity 0.7093333E+00 Ellipticity 0.4118014E+01 Gb(Abramov) 0.4838402E-02 Vb(Abramov) -0.3512362E-02 Hb(Abramov) 0.1326040E-02 Ex_ueg -0.9817580E-03 Ec_ueg -0.2322851E-03 Delta_ex -0.1328092E-02 Delta_ec 0.8107419E-03 Delta_et -0.4848349E-02 Pxc 0.4226523E+01 Qxc -0.1638119E+01 3,-1 89 3 -1 0.538616 0.552876 0.082971 Rho 0.1610200E+00 |GRAD(Rho)| 0.4402484E-14 GRAD(Rho)x -0.3457304E-14 GRAD(Rho)y -0.2216977E-14 GRAD(Rho)z -0.1585537E-14 Laplacian 0.3933043E+00 (-1/4)Del**2(Rho)) -0.9832607E-01 Diamond 0.8862984E+00 Metallicity 0.8349955E+01 Ellipticity 0.1061612E-01 Gb(Abramov) 0.2023871E+00 Vb(Abramov) -0.3064481E+00 Hb(Abramov) -0.1040610E+00 Ex_ueg -0.6469808E-01 Ec_ueg -0.9152643E-02 Delta_ex -0.4315023E-01 Delta_ec 0.1010125E-01 Delta_et -0.1365021E+00 Pxc 0.7068787E+01 Qxc -0.4271773E+01 3,-1 90 3 -1 0.336289 1.570881 3.107349 Rho 0.1687467E+00 |GRAD(Rho)| 0.6117465E-15 GRAD(Rho)x 0.5297954E-15 GRAD(Rho)y 0.2995109E-15 GRAD(Rho)z 0.6199942E-16 Laplacian 0.6904244E+00 (-1/4)Del**2(Rho)) -0.1726061E+00 Diamond 0.1589391E+01 Metallicity 0.5143068E+01 Ellipticity 0.2894953E-01 Gb(Abramov) 0.2630249E+00 Vb(Abramov) -0.3534437E+00 Hb(Abramov) -0.9041879E-01 Ex_ueg -0.6887029E-01 Ec_ueg -0.9654180E-02 Delta_ex -0.7614997E-01 Delta_ec 0.1666442E-01 Delta_et -0.2242967E+00 Pxc 0.7133728E+01 Qxc -0.4569613E+01 3,-1 91 3 -1 1.189778 1.468758 1.708473 Rho 0.2761805E-01 |GRAD(Rho)| 0.3918862E-12 GRAD(Rho)x -0.3560216E-12 GRAD(Rho)y -0.1397139E-12 GRAD(Rho)z 0.8546036E-13 Laplacian 0.1081390E+00 (-1/4)Del**2(Rho)) -0.2703474E-01 Diamond 0.2309220E-01 Metallicity 0.1608000E+01 Ellipticity 0.3680479E+00 Gb(Abramov) 0.2526847E-01 Vb(Abramov) -0.2350220E-01 Hb(Abramov) 0.1766271E-02 Ex_ueg -0.6165605E-02 Ec_ueg -0.1221411E-02 Delta_ex -0.7560855E-02 Delta_ec 0.3001445E-02 Delta_et -0.2695831E-01 Pxc 0.5047936E+01 Qxc -0.2519072E+01 3,-1 92 3 +1 0.389518 -2.713331 0.171845 Rho 0.2968368E-01 |GRAD(Rho)| 0.7737139E-16 GRAD(Rho)x -0.1748890E-16 GRAD(Rho)y -0.7529135E-16 GRAD(Rho)z -0.3418134E-17 Laplacian 0.1192686E+00 (-1/4)Del**2(Rho)) -0.2981715E-01 Diamond 0.1929240E-01 Metallicity 0.1644183E+01 Ellipticity -0.3931874E+01 Gb(Abramov) 0.2804890E-01 Vb(Abramov) -0.2628066E-01 Hb(Abramov) 0.1768243E-02 Ex_ueg -0.6788004E-02 Ec_ueg -0.1327303E-02 Delta_ex -0.7727393E-02 Delta_ec 0.1951475E-02 Delta_et -0.1796104E-01 Pxc 0.5114134E+01 Qxc -0.3959771E+01 3,+1 93 3 +1 2.102853 -0.631175 1.532580 Rho 0.3642581E-02 |GRAD(Rho)| 0.3435531E-17 GRAD(Rho)x -0.1354719E-17 GRAD(Rho)y 0.2432944E-18 GRAD(Rho)z 0.3147764E-17 Laplacian 0.1461470E-01 (-1/4)Del**2(Rho)) -0.3653675E-02 Diamond 0.1725853E-03 Metallicity 0.4066043E+00 Ellipticity -0.1196865E+01 Gb(Abramov) 0.2683383E-02 Vb(Abramov) -0.1713091E-02 Hb(Abramov) 0.9702916E-03 Ex_ueg -0.4139336E-03 Ec_ueg -0.8897352E-04 Delta_ex -0.6135338E-03 Delta_ec 0.3333855E-03 Delta_et -0.1698215E-02 Pxc 0.4652323E+01 Qxc -0.1840313E+01 3,+1 94 3 -1 -0.005400 3.166156 -0.091333 Rho 0.1245385E+00 |GRAD(Rho)| 0.1776991E-14 GRAD(Rho)x -0.1636237E-14 GRAD(Rho)y 0.4121086E-15 GRAD(Rho)z -0.5573070E-15 Laplacian 0.5313665E+00 (-1/4)Del**2(Rho)) -0.1328416E+00 Diamond 0.8784316E+00 Metallicity 0.4027709E+01 Ellipticity 0.2355280E-01 Gb(Abramov) 0.1777357E+00 Vb(Abramov) -0.2226297E+00 Hb(Abramov) -0.4489403E-01 Ex_ueg -0.4593281E-01 Ec_ueg -0.6834136E-02 Delta_ex -0.5476482E-01 Delta_ec 0.1449681E-01 Delta_et -0.1882068E+00 Pxc 0.6721085E+01 Qxc -0.3777715E+01 3,-1 95 3 +1 1.647025 -0.368063 0.093922 Rho 0.1130114E-01 |GRAD(Rho)| 0.9191474E-13 GRAD(Rho)x 0.9158088E-13 GRAD(Rho)y -0.7502564E-14 GRAD(Rho)z -0.2230133E-14 Laplacian 0.4469013E-01 (-1/4)Del**2(Rho)) -0.1117253E-01 Diamond 0.1671305E-02 Metallicity 0.8775497E+00 Ellipticity -0.1493064E+01 Gb(Abramov) 0.9082430E-02 Vb(Abramov) -0.6992328E-02 Hb(Abramov) 0.2090102E-02 Ex_ueg -0.1873044E-02 Ec_ueg -0.4274039E-03 Delta_ex -0.2169177E-02 Delta_ec 0.5923514E-03 Delta_et -0.4367033E-02 Pxc 0.4382374E+01 Qxc -0.3661977E+01 3,+1 96 3 +1 0.996322 -0.190274 1.578316 Rho 0.6008982E-02 |GRAD(Rho)| 0.8696988E-16 GRAD(Rho)x -0.2004767E-16 GRAD(Rho)y 0.6947049E-17 GRAD(Rho)z -0.8434210E-16 Laplacian 0.2319144E-01 (-1/4)Del**2(Rho)) -0.5797861E-02 Diamond 0.3995208E-03 Metallicity 0.5901379E+00 Ellipticity -0.1371321E+01 Gb(Abramov) 0.4435497E-02 Vb(Abramov) -0.3073133E-02 Hb(Abramov) 0.1362364E-02 Ex_ueg -0.8068378E-03 Ec_ueg -0.1905885E-03 Delta_ex -0.9823332E-03 Delta_ec 0.3501006E-03 Delta_et -0.2158947E-02 Pxc 0.4233402E+01 Qxc -0.2805860E+01 3,+1 97 3 +3 1.987317 -0.548984 1.467440 Rho 0.3636594E-02 |GRAD(Rho)| 0.2448997E-17 GRAD(Rho)x -0.4801263E-18 GRAD(Rho)y 0.2683564E-18 GRAD(Rho)z -0.2386430E-17 Laplacian 0.1458621E-01 (-1/4)Del**2(Rho)) -0.3646553E-02 Diamond 0.1430741E-03 Metallicity 0.4062830E+00 Ellipticity -0.8275124E+00 Gb(Abramov) 0.2677957E-02 Vb(Abramov) -0.1709362E-02 Hb(Abramov) 0.9685956E-03 Ex_ueg -0.4130267E-03 Ec_ueg -0.8872014E-04 Delta_ex -0.5712541E-03 Delta_ec 0.2597524E-03 Delta_et -0.1364178E-02 Pxc 0.4655389E+01 Qxc -0.2199225E+01 3,+3 98 3 -1 1.037653 2.174182 0.090639 Rho 0.6617993E-01 |GRAD(Rho)| 0.4443171E-15 GRAD(Rho)x -0.1397048E-16 GRAD(Rho)y 0.4347837E-15 GRAD(Rho)z -0.9047455E-16 Laplacian 0.2541634E+00 (-1/4)Del**2(Rho)) -0.6354086E-01 Diamond 0.1854512E+00 Metallicity 0.2935693E+01 Ellipticity 0.2114810E-01 Gb(Abramov) 0.7344998E-01 Vb(Abramov) -0.8335910E-01 Hb(Abramov) -0.9909123E-02 Ex_ueg -0.1977061E-01 Ec_ueg -0.3327046E-02 Delta_ex -0.2237312E-01 Delta_ec 0.7388983E-02 Delta_et -0.8359317E-01 Pxc 0.5942392E+01 Qxc -0.3027902E+01 3,-1 99 3 +1 1.911449 1.352029 1.600728 Rho 0.1884882E-01 |GRAD(Rho)| 0.1067520E-14 GRAD(Rho)x 0.5178125E-15 GRAD(Rho)y 0.3813552E-15 GRAD(Rho)z -0.8520782E-15 Laplacian 0.6610983E-01 (-1/4)Del**2(Rho)) -0.1652746E-01 Diamond 0.4260229E-02 Metallicity 0.1391514E+01 Ellipticity -0.1744746E+01 Gb(Abramov) 0.1485134E-01 Vb(Abramov) -0.1317522E-01 Hb(Abramov) 0.1676122E-02 Ex_ueg -0.3704794E-02 Ec_ueg -0.7843008E-03 Delta_ex -0.3561833E-02 Delta_ec 0.6686029E-03 Delta_et -0.5683132E-02 Pxc 0.4723690E+01 Qxc -0.5327277E+01 3,+1 100 3 -1 1.557883 -2.396158 2.458027 Rho 0.1976076E+00 |GRAD(Rho)| 0.9959297E-14 GRAD(Rho)x -0.1653056E-14 GRAD(Rho)y 0.8942987E-14 GRAD(Rho)z 0.4059307E-14 Laplacian 0.7247805E+00 (-1/4)Del**2(Rho)) -0.1811951E+00 Diamond 0.2041405E+01 Metallicity 0.6374007E+01 Ellipticity 0.5258071E-01 Gb(Abramov) 0.3132866E+00 Vb(Abramov) -0.4453781E+00 Hb(Abramov) -0.1320915E+00 Ex_ueg -0.8500734E-01 Ec_ueg -0.1155807E-01 Delta_ex -0.8336709E-01 Delta_ec 0.1707256E-01 Delta_et -0.2343280E+00 Pxc 0.7354803E+01 Qxc -0.4883105E+01 3,-1 101 3 -1 -0.099553 -1.560433 3.092959 Rho 0.9576256E-01 |GRAD(Rho)| 0.3087683E-15 GRAD(Rho)x -0.3054672E-15 GRAD(Rho)y 0.3171122E-16 GRAD(Rho)z -0.3196999E-16 Laplacian 0.4021862E+00 (-1/4)Del**2(Rho)) -0.1005466E+00 Diamond 0.4758113E+00 Metallicity 0.3434358E+01 Ellipticity 0.2837743E-01 Gb(Abramov) 0.1245832E+00 Vb(Abramov) -0.1486198E+00 Hb(Abramov) -0.2403662E-01 Ex_ueg -0.3235783E-01 Ec_ueg -0.5069086E-02 Delta_ex -0.3882148E-01 Delta_ec 0.1135646E-01 Delta_et -0.1398860E+00 Pxc 0.6383366E+01 Qxc -0.3418450E+01 3,-1 102 3 -1 1.363752 -1.963878 0.086142 Rho 0.6328166E-01 |GRAD(Rho)| 0.1451198E-15 GRAD(Rho)x 0.1146713E-15 GRAD(Rho)y -0.7442116E-16 GRAD(Rho)z -0.4870058E-16 Laplacian 0.2398453E+00 (-1/4)Del**2(Rho)) -0.5996134E-01 Diamond 0.1667580E+00 Metallicity 0.2887210E+01 Ellipticity 0.2092418E-01 Gb(Abramov) 0.6882772E-01 Vb(Abramov) -0.7769410E-01 Hb(Abramov) -0.8866381E-02 Ex_ueg -0.1862468E-01 Ec_ueg -0.3161218E-02 Delta_ex -0.2093657E-01 Delta_ec 0.7092946E-02 Delta_et -0.7942147E-01 Pxc 0.5891616E+01 Qxc -0.2951746E+01 3,-1 103 3 +1 1.494753 -2.172535 0.987813 Rho 0.2447199E-01 |GRAD(Rho)| 0.5191782E-16 GRAD(Rho)x -0.2063697E-16 GRAD(Rho)y 0.4094089E-16 GRAD(Rho)z -0.2436019E-16 Laplacian 0.9355210E-01 (-1/4)Del**2(Rho)) -0.2338802E-01 Diamond 0.1087446E-01 Metallicity 0.1519411E+01 Ellipticity -0.2597286E+01 Gb(Abramov) 0.2151469E-01 Vb(Abramov) -0.1964135E-01 Hb(Abramov) 0.1873338E-02 Ex_ueg -0.5247400E-02 Ec_ueg -0.1062167E-02 Delta_ex -0.5672874E-02 Delta_ec 0.1386643E-02 Delta_et -0.1222589E-01 Pxc 0.4940279E+01 Qxc -0.4091085E+01 3,+1 104 3 -1 1.004835 -2.373743 3.849928 Rho 0.2352133E+00 |GRAD(Rho)| 0.6360644E-15 GRAD(Rho)x 0.1026604E-15 GRAD(Rho)y -0.1845041E-15 GRAD(Rho)z 0.5999975E-15 Laplacian 0.8301011E+00 (-1/4)Del**2(Rho)) -0.2075253E+00 Diamond 0.2886322E+01 Metallicity 0.7440213E+01 Ellipticity 0.7295130E-02 Gb(Abramov) 0.3956889E+00 Vb(Abramov) -0.5838525E+00 Hb(Abramov) -0.1881636E+00 Ex_ueg -0.1072344E+00 Ec_ueg -0.1410885E-01 Delta_ex -0.9988118E-01 Delta_ec 0.1865021E-01 Delta_et -0.2590216E+00 Pxc 0.7600508E+01 Qxc -0.5355498E+01 3,-1 105 3 -1 1.293049 2.527052 2.447741 Rho 0.1900945E+00 |GRAD(Rho)| 0.2173542E-14 GRAD(Rho)x 0.1265155E-14 GRAD(Rho)y -0.1472780E-14 GRAD(Rho)z 0.9770288E-15 Laplacian 0.7060387E+00 (-1/4)Del**2(Rho)) -0.1765097E+00 Diamond 0.1892237E+01 Metallicity 0.6133863E+01 Ellipticity 0.5459979E-01 Gb(Abramov) 0.2981208E+00 Vb(Abramov) -0.4197319E+00 Hb(Abramov) -0.1216111E+00 Ex_ueg -0.8072559E-01 Ec_ueg -0.1105789E-01 Delta_ex -0.8037237E-01 Delta_ec 0.1672991E-01 Delta_et -0.2285887E+00 Pxc 0.7300270E+01 Qxc -0.4804114E+01 3,-1 106 3 -1 1.155590 3.233633 0.886882 Rho 0.6104826E-01 |GRAD(Rho)| 0.8640170E-15 GRAD(Rho)x -0.3040884E-15 GRAD(Rho)y -0.4362664E-16 GRAD(Rho)z -0.8075595E-15 Laplacian 0.2381901E+00 (-1/4)Del**2(Rho)) -0.5954752E-01 Diamond 0.1587880E+00 Metallicity 0.2738283E+01 Ellipticity 0.2010286E-01 Gb(Abramov) 0.6687467E-01 Vb(Abramov) -0.7420182E-01 Hb(Abramov) -0.7327151E-02 Ex_ueg -0.1775345E-01 Ec_ueg -0.3034113E-02 Delta_ex -0.2063725E-01 Delta_ec 0.7109478E-02 Delta_et -0.7892240E-01 Pxc 0.5851281E+01 Qxc -0.2902781E+01 3,-1 107 3 -1 0.925011 3.149572 -1.225519 Rho 0.2434137E+00 |GRAD(Rho)| 0.2028748E-12 GRAD(Rho)x 0.1863352E-13 GRAD(Rho)y 0.2975661E-13 GRAD(Rho)z 0.1998137E-12 Laplacian 0.9217044E+00 (-1/4)Del**2(Rho)) -0.2304261E+00 Diamond 0.3283163E+01 Metallicity 0.7094632E+01 Ellipticity 0.1835732E-01 Gb(Abramov) 0.4260821E+00 Vb(Abramov) -0.6217381E+00 Hb(Abramov) -0.1956560E+00 Ex_ueg -0.1122479E+00 Ec_ueg -0.1467541E-01 Delta_ex -0.1116026E+00 Delta_ec 0.1997243E-01 Delta_et -0.2754143E+00 Pxc 0.7648709E+01 Qxc -0.5587832E+01 3,-1 108 3 -1 2.024257 2.942250 -0.282412 Rho 0.1160916E+00 |GRAD(Rho)| 0.7592016E-16 GRAD(Rho)x -0.3104884E-16 GRAD(Rho)y 0.6928052E-16 GRAD(Rho)z -0.2227697E-18 Laplacian 0.4462926E+00 (-1/4)Del**2(Rho)) -0.1115732E+00 Diamond 0.6786257E+00 Metallicity 0.4265742E+01 Ellipticity 0.2724991E-01 Gb(Abramov) 0.1537058E+00 Vb(Abramov) -0.1958385E+00 Hb(Abramov) -0.4213266E-01 Ex_ueg -0.4182660E-01 Ec_ueg -0.6309734E-02 Delta_ex -0.4524552E-01 Delta_ec 0.1238950E-01 Delta_et -0.1588599E+00 Pxc 0.6628902E+01 Qxc -0.3651925E+01 3,-1 109 3 -1 1.141286 4.215941 -0.221370 Rho 0.2415256E+00 |GRAD(Rho)| 0.3611446E-15 GRAD(Rho)x -0.1794084E-15 GRAD(Rho)y -0.3127923E-15 GRAD(Rho)z -0.1997643E-16 Laplacian 0.8973146E+00 (-1/4)Del**2(Rho)) -0.2243287E+00 Diamond 0.3178376E+01 Metallicity 0.7193504E+01 Ellipticity 0.2884260E-01 Gb(Abramov) 0.4185040E+00 Vb(Abramov) -0.6126793E+00 Hb(Abramov) -0.1941753E+00 Ex_ueg -0.1110886E+00 Ec_ueg -0.1454464E-01 Delta_ex -0.1084907E+00 Delta_ec 0.1960171E-01 Delta_et -0.2707582E+00 Pxc 0.7637767E+01 Qxc -0.5534758E+01 3,-1 110 3 -1 1.201183 -1.077737 3.103532 Rho 0.1677040E+00 |GRAD(Rho)| 0.3953565E-15 GRAD(Rho)x -0.1633622E-15 GRAD(Rho)y -0.3389758E-15 GRAD(Rho)z 0.1213053E-15 Laplacian 0.6871262E+00 (-1/4)Del**2(Rho)) -0.1717815E+00 Diamond 0.1569800E+01 Metallicity 0.5114648E+01 Ellipticity 0.2778241E-01 Gb(Abramov) 0.2609547E+00 Vb(Abramov) -0.3501279E+00 Hb(Abramov) -0.8917317E-01 Ex_ueg -0.6830350E-01 Ec_ueg -0.9586297E-02 Delta_ex -0.7566633E-01 Delta_ec 0.1660744E-01 Delta_et -0.2233624E+00 Pxc 0.7125119E+01 Qxc -0.4556170E+01 3,-1 111 3 +1 2.032435 1.873115 0.107904 Rho 0.3256674E-01 |GRAD(Rho)| 0.2226701E-16 GRAD(Rho)x 0.2958781E-17 GRAD(Rho)y -0.2199114E-16 GRAD(Rho)z 0.1858771E-17 Laplacian 0.1342652E+00 (-1/4)Del**2(Rho)) -0.3356629E-01 Diamond 0.2642526E-01 Metallicity 0.1704539E+01 Ellipticity -0.8930678E+01 Gb(Abramov) 0.3191337E-01 Vb(Abramov) -0.3026045E-01 Hb(Abramov) 0.1652920E-02 Ex_ueg -0.7680995E-02 Ec_ueg -0.1476747E-02 Delta_ex -0.9054347E-02 Delta_ec 0.2434515E-02 Delta_et -0.2288853E-01 Pxc 0.5201294E+01 Qxc -0.3719159E+01 3,+1 112 3 -1 2.305893 1.535423 2.599623 Rho 0.7992448E-01 |GRAD(Rho)| 0.1249769E-13 GRAD(Rho)x -0.1025741E-13 GRAD(Rho)y 0.3338361E-14 GRAD(Rho)z 0.6311360E-14 Laplacian 0.3161498E+00 (-1/4)Del**2(Rho)) -0.7903746E-01 Diamond 0.2981920E+00 Metallicity 0.3232362E+01 Ellipticity 0.1937529E-01 Gb(Abramov) 0.9527125E-01 Vb(Abramov) -0.1115050E+00 Hb(Abramov) -0.1623379E-01 Ex_ueg -0.2542679E-01 Ec_ueg -0.4125964E-02 Delta_ex -0.2922715E-01 Delta_ec 0.9177574E-02 Delta_et -0.1086694E+00 Pxc 0.6162630E+01 Qxc -0.3184627E+01 3,-1 113 3 -1 1.553055 2.056607 3.853212 Rho 0.2367317E+00 |GRAD(Rho)| 0.1227037E-15 GRAD(Rho)x -0.3697129E-16 GRAD(Rho)y -0.9673794E-16 GRAD(Rho)z -0.6581107E-16 Laplacian 0.8294452E+00 (-1/4)Del**2(Rho)) -0.2073613E+00 Diamond 0.2911015E+01 Metallicity 0.7526383E+01 Ellipticity 0.6559475E-02 Gb(Abramov) 0.3983543E+00 Vb(Abramov) -0.5893473E+00 Hb(Abramov) -0.1909930E+00 Ex_ueg -0.1081584E+00 Ec_ueg -0.1421348E-01 Delta_ex -0.9999421E-01 Delta_ec 0.1864452E-01 Delta_et -0.2592038E+00 Pxc 0.7609567E+01 Qxc -0.5363197E+01 3,-1 114 3 -1 2.727236 -1.558945 -0.134085 Rho 0.1136121E+00 |GRAD(Rho)| 0.1396247E-15 GRAD(Rho)x -0.5600582E-16 GRAD(Rho)y -0.1278410E-15 GRAD(Rho)z -0.3882799E-17 Laplacian 0.4829752E+00 (-1/4)Del**2(Rho)) -0.1207438E+00 Diamond 0.7064206E+00 Metallicity 0.3802443E+01 Ellipticity 0.2556793E-01 Gb(Abramov) 0.1570161E+00 Vb(Abramov) -0.1932884E+00 Hb(Abramov) -0.3627230E-01 Ex_ueg -0.4063977E-01 Ec_ueg -0.6156758E-02 Delta_ex -0.4858406E-01 Delta_ec 0.1323811E-01 Delta_et -0.1687166E+00 Pxc 0.6600839E+01 Qxc -0.3670015E+01 3,-1 115 3 -1 2.248339 1.092884 0.465827 Rho 0.4843903E-01 |GRAD(Rho)| 0.8689503E-12 GRAD(Rho)x -0.4325905E-12 GRAD(Rho)y 0.7032461E-12 GRAD(Rho)z -0.2708965E-12 Laplacian 0.1891451E+00 (-1/4)Del**2(Rho)) -0.4728628E-01 Diamond 0.8919098E-01 Metallicity 0.2345005E+01 Ellipticity 0.4640980E-01 Gb(Abramov) 0.5000527E-01 Vb(Abramov) -0.5272427E-01 Hb(Abramov) -0.2718998E-02 Ex_ueg -0.1304104E-01 Ec_ueg -0.2328772E-02 Delta_ex -0.1532636E-01 Delta_ec 0.5424744E-02 Delta_et -0.5667514E-01 Pxc 0.5599964E+01 Qxc -0.2825269E+01 3,-1 116 3 -1 3.034582 -3.075727 -0.242144 Rho 0.2315952E+00 |GRAD(Rho)| 0.1001750E-14 GRAD(Rho)x -0.7028883E-15 GRAD(Rho)y 0.7034304E-15 GRAD(Rho)z -0.1209834E-15 Laplacian 0.8459668E+00 (-1/4)Del**2(Rho)) -0.2114917E+00 Diamond 0.2874159E+01 Metallicity 0.7114467E+01 Ellipticity 0.2874525E-01 Gb(Abramov) 0.3917696E+00 Vb(Abramov) -0.5720475E+00 Hb(Abramov) -0.1802779E+00 Ex_ueg -0.1050407E+00 Ec_ueg -0.1386005E-01 Delta_ex -0.1013085E+00 Delta_ec 0.1896333E-01 Delta_et -0.2626427E+00 Pxc 0.7578671E+01 Qxc -0.5342339E+01 3,-1 117 3 -1 3.282511 0.113667 0.253579 Rho 0.1631627E+00 |GRAD(Rho)| 0.1209365E-14 GRAD(Rho)x 0.9791836E-15 GRAD(Rho)y -0.7015330E-15 GRAD(Rho)z -0.1077697E-15 Laplacian 0.6918476E+00 (-1/4)Del**2(Rho)) -0.1729619E+00 Diamond 0.1534552E+01 Metallicity 0.4852560E+01 Ellipticity 0.2552883E-01 Gb(Abramov) 0.2551926E+00 Vb(Abramov) -0.3374233E+00 Hb(Abramov) -0.8223070E-01 Ex_ueg -0.6584856E-01 Ec_ueg -0.9291374E-02 Delta_ex -0.7571180E-01 Delta_ec 0.1692373E-01 Delta_et -0.2271147E+00 Pxc 0.7087064E+01 Qxc -0.4473706E+01 3,-1 118 3 -1 4.417413 1.108315 0.380474 Rho 0.2483512E+00 |GRAD(Rho)| 0.4774137E-15 GRAD(Rho)x 0.4592680E-15 GRAD(Rho)y -0.7421364E-16 GRAD(Rho)z -0.1071869E-15 Laplacian 0.9189678E+00 (-1/4)Del**2(Rho)) -0.2297419E+00 Diamond 0.3358088E+01 Metallicity 0.7357948E+01 Ellipticity 0.4492028E-02 Gb(Abramov) 0.4348995E+00 Vb(Abramov) -0.6400571E+00 Hb(Abramov) -0.2051576E+00 Ex_ueg -0.1152940E+00 Ec_ueg -0.1501832E-01 Delta_ex -0.1118825E+00 Delta_ec 0.1983399E-01 Delta_et -0.2738112E+00 Pxc 0.7676893E+01 Qxc -0.5640951E+01 3,-1 119 3 -1 3.355541 1.221417 1.441023 Rho 0.2040463E+00 |GRAD(Rho)| 0.6547297E-13 GRAD(Rho)x 0.1060674E-13 GRAD(Rho)y -0.1022160E-13 GRAD(Rho)z -0.6379440E-13 Laplacian 0.7565072E+00 (-1/4)Del**2(Rho)) -0.1891268E+00 Diamond 0.2235844E+01 Metallicity 0.6441912E+01 Ellipticity 0.5679119E-01 Gb(Abramov) 0.3291409E+00 Vb(Abramov) -0.4691550E+00 Hb(Abramov) -0.1400141E+00 Ex_ueg -0.8872039E-01 Ec_ueg -0.1198925E-01 Delta_ex -0.8787287E-01 Delta_ec 0.1791624E-01 Delta_et -0.2474424E+00 Pxc 0.7399992E+01 Qxc -0.4904650E+01 3,-1 120 3 -1 -2.554871 0.307373 3.842404 Rho 0.2364307E+00 |GRAD(Rho)| 0.1770625E-14 GRAD(Rho)x -0.7289633E-15 GRAD(Rho)y 0.4879858E-15 GRAD(Rho)z 0.1538049E-14 Laplacian 0.8282104E+00 (-1/4)Del**2(Rho)) -0.2070526E+00 Diamond 0.2901768E+01 Metallicity 0.7521636E+01 Ellipticity 0.5964633E-02 Gb(Abramov) 0.3975975E+00 Vb(Abramov) -0.5881423E+00 Hb(Abramov) -0.1905449E+00 Ex_ueg -0.1079751E+00 Ec_ueg -0.1419273E-01 Delta_ex -0.9980977E-01 Delta_ec 0.1861917E-01 Delta_et -0.2588178E+00 Pxc 0.7607776E+01 Qxc -0.5360591E+01 3,-1 121 3 -1 1.400175 0.687923 3.103690 Rho 0.1004904E+00 |GRAD(Rho)| 0.1831023E-15 GRAD(Rho)x -0.4417277E-17 GRAD(Rho)y 0.1808110E-15 GRAD(Rho)z 0.2853612E-16 Laplacian 0.4198850E+00 (-1/4)Del**2(Rho)) -0.1049712E+00 Diamond 0.5251708E+00 Metallicity 0.3564709E+01 Ellipticity 0.3030211E-01 Gb(Abramov) 0.1323462E+00 Vb(Abramov) -0.1597211E+00 Hb(Abramov) -0.2737492E-01 Ex_ueg -0.3450522E-01 Ec_ueg -0.5354771E-02 Delta_ex -0.4096318E-01 Delta_ec 0.1169156E-01 Delta_et -0.1453686E+00 Pxc 0.6443827E+01 Qxc -0.3503654E+01 3,-1 122 3 -1 1.500329 -3.196589 -0.317077 Rho 0.1024723E+00 |GRAD(Rho)| 0.1341640E-14 GRAD(Rho)x 0.1100181E-14 GRAD(Rho)y 0.7595853E-15 GRAD(Rho)z -0.1123860E-15 Laplacian 0.3860675E+00 (-1/4)Del**2(Rho)) -0.9651687E-01 Diamond 0.5012755E+00 Metallicity 0.4005231E+01 Ellipticity 0.2963394E-01 Gb(Abramov) 0.1287733E+00 Vb(Abramov) -0.1610297E+00 Hb(Abramov) -0.3225643E-01 Ex_ueg -0.3541553E-01 Ec_ueg -0.5475058E-02 Delta_ex -0.3795016E-01 Delta_ec 0.1090727E-01 Delta_et -0.1363986E+00 Pxc 0.6468522E+01 Qxc -0.3479344E+01 3,-1 123 3 -1 2.219156 -2.615298 0.872248 Rho 0.4945106E-01 |GRAD(Rho)| 0.3497537E-16 GRAD(Rho)x 0.2087597E-16 GRAD(Rho)y -0.2796400E-16 GRAD(Rho)z 0.2342046E-17 Laplacian 0.1953430E+00 (-1/4)Del**2(Rho)) -0.4883575E-01 Diamond 0.1008248E+00 Metallicity 0.2350218E+01 Ellipticity 0.3271420E-01 Gb(Abramov) 0.5168627E-01 Vb(Abramov) -0.5453679E-01 Hb(Abramov) -0.2850523E-02 Ex_ueg -0.1340559E-01 Ec_ueg -0.2384553E-02 Delta_ex -0.1617780E-01 Delta_ec 0.6076689E-02 Delta_et -0.6396326E-01 Pxc 0.5621845E+01 Qxc -0.2662272E+01 3,-1 124 3 -1 2.251235 -2.375149 -1.254837 Rho 0.2340421E+00 |GRAD(Rho)| 0.1777263E-15 GRAD(Rho)x -0.1647987E-16 GRAD(Rho)y 0.1671840E-15 GRAD(Rho)z 0.5800482E-16 Laplacian 0.8732463E+00 (-1/4)Del**2(Rho)) -0.2183116E+00 Diamond 0.2986239E+01 Metallicity 0.7014011E+01 Ellipticity 0.1742036E-01 Gb(Abramov) 0.4007477E+00 Vb(Abramov) -0.5831838E+00 Hb(Abramov) -0.1824361E+00 Ex_ueg -0.1065231E+00 Ec_ueg -0.1402823E-01 Delta_ex -0.1047606E+00 Delta_ec 0.1933447E-01 Delta_et -0.2671380E+00 Pxc 0.7593478E+01 Qxc -0.5418332E+01 3,-1 125 3 -1 3.180307 1.918930 0.073016 Rho 0.1716731E+00 |GRAD(Rho)| 0.2546708E-15 GRAD(Rho)x -0.9039536E-17 GRAD(Rho)y -0.2191444E-15 GRAD(Rho)z 0.1294266E-15 Laplacian 0.6572654E+00 (-1/4)Del**2(Rho)) -0.1643164E+00 Diamond 0.1576414E+01 Metallicity 0.5559592E+01 Ellipticity 0.6267217E-01 Gb(Abramov) 0.2617996E+00 Vb(Abramov) -0.3592828E+00 Hb(Abramov) -0.9748320E-01 Ex_ueg -0.7046739E-01 Ec_ueg -0.9845053E-02 Delta_ex -0.7307057E-01 Delta_ec 0.1626534E-01 Delta_et -0.2206875E+00 Pxc 0.7157644E+01 Qxc -0.4492410E+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 70 72 80 81 71 116 98 107 94 109 108 106 64 120 68 79 55 62 102 114 124 123 122 113 91 121 90 112 105 59 58 66 50 57 61 51 52 49 46 43 86 104 110 101 100 83 115 117 118 119 125 84 42 88 87 85 89 76 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 2.456790 1.884593 1.803580 1.864260 1.721866 1.731105 2.265671 1.737798 1.978037 1.741607 2.024496 2.289794 2.625529 1.723230 1.831888 2.050296 1.810640 2.157933 2.267429 1.991779 1.725793 2.357424 2.054325 1.722717 2.618099 2.048043 1.840895 2.148652 1.808819 1.729760 2.394630 1.878119 1.870938 1.801466 2.278018 1.738930 1.975552 2.025721 2.273212 1.742076 2.582365 1.725027 1.843055 2.067032 1.794728 2.151039 2.392137 1.874488 1.730144 1.803940 1.870889 1.753041 3.156493 3.171494 3.110294 1.639939 1.761590 1.760091 2.458689 1.884774 1.803968 1.864837 1.721897 1.731165 2.266786 1.737807 1.978266 1.741629 2.025314 2.290349 2.627356 1.723254 1.832398 2.050737 1.811170 2.159107 2.268776 1.992135 1.725822 2.358047 2.055282 1.722738 2.619987 2.048486 1.841429 2.149785 1.809402 1.729772 2.396620 1.878284 1.871456 1.801767 2.279153 1.738937 1.975766 2.026531 2.273780 1.742096 2.583963 1.725047 1.843580 2.067497 1.795184 2.152088 2.393987 1.874666 1.730155 1.804256 1.871394 1.753079 3.232860 3.263757 3.164418 1.639946 1.761639 1.760138 29 24 25 25 24 23 30 22 26 23 26 27 29 23 24 25 25 28 27 24 23 27 25 26 33 24 23 26 24 23 31 26 28 28 27 23 26 27 30 23 32 24 22 26 24 29 27 25 22 23 26 25 35 35 35 22 26 25 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 Mo O W Mo Mo Mo W O O W Mo 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 2.3796 -0.6812 2.3853 2.3209 2.2400 2.3209 2.5184 -0.6871 -0.7513 2.3803 2.2986 2.5171 -1.0820 -0.8297 -1.1015 -1.0985 -0.7370 -0.9804 -0.6916 -0.9114 -0.6887 -0.9068 -0.7361 -0.9714 -1.0058 -0.7700 -0.9098 -0.6513 -0.8423 -0.7520 -0.8983 -0.9696 -0.8698 -0.9691 -0.8650 2.1097 -0.7705 -0.8953 -0.9117 -0.8589 -0.6769 1.9072 1.9807 2.1333 1.9658 2.0045 1.9667 2.0742 1.9829 1.9735 2.1321 1.9549 2.0733 1.9345 1.9693 1.9292 1.9292 1.9676 1.9316 1.9815 1.9458 1.9829 1.9488 1.9678 1.9332 1.9275 1.9673 1.9465 1.9821 1.9676 1.9733 1.9568 1.9475 1.9643 1.9477 1.9612 0.8862 1.9671 1.9573 1.9535 1.9615 1.9848 6.1018 4.6668 6.1011 6.0720 6.0872 6.0721 6.0914 4.6693 4.7399 6.1019 6.0849 6.0917 5.1141 4.8248 5.1383 5.1357 4.7327 5.0220 4.6755 4.9380 4.6711 4.9299 4.7314 5.0121 5.0496 4.7672 4.9354 4.6339 4.8452 4.7408 4.9047 4.9872 4.8718 4.9863 4.8743 1.4334 4.7681 4.9011 4.9283 4.8679 4.6570 3.6113 0.0336 3.3526 3.6414 3.6684 3.6403 3.2885 0.0348 0.0379 3.3581 3.6617 3.2903 0.0333 0.0355 0.0340 0.0336 0.0367 0.0268 0.0345 0.0276 0.0348 0.0281 0.0368 0.0261 0.0287 0.0355 0.0279 0.0354 0.0295 0.0378 0.0368 0.0350 0.0338 0.0351 0.0295 10.5707 0.0354 0.0369 0.0299 0.0294 0.0351 0.0000 0.0000 14.0276 0.0000 0.0000 0.0000 14.0275 0.0000 0.0000 14.0276 0.0000 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15:28:53 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 1 Jun10-2024 15:29:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:21 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -12.03979304 -12.43647545 -12.29571579 -12.60346463 -12.64306492 -12.65731607 -12.66741399 -12.67907562 -12.68533309 -12.69108728 -12.69369328 -12.69505296 -12.69559721 -12.69638844 -12.69699495 -12.69740300 -12.69757402 -12.69767286 -12.69771693 -12.69817872 -12.69822784 -12.69828819 -12.69838790 -12.69841678 -12.69851050 -12.69855912 -12.69862607 -12.69866559 -12.69869246 -12.69871107 GEOMETRY CONVERGED