ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 20:55:50 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 20:55:51 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 0 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 20:55:52 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 0 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 20:55:52 Nodes: 1 Procs: 1 Apr20-2024 20:55:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 20:55:55 Phosphorus (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.04 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 0 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 20:55:52 Nodes: 1 Procs: 1 Apr20-2024 20:55:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 20:55:55 Nodes: 1 Procs: 1 Apr20-2024 20:55:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 20:55:56 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1829.9151609999979 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-0.003808 1.123193 -2.703482 4.560691 1.506708 -0.261651 3.216865 -2.917651 0.363305 4.528631 -1.000824 -1.184585 3.202815 0.778772 2.911104 -1.985210 -2.222138 -2.373675 0.102846 -0.951186 3.137476 0.110204 1.259512 4.963876 -0.261745 -0.523886 1.448035 3.190748 2.154638 -2.217279 -2.108871 2.168572 -2.729776 1.981692 5.233243 1.166149 0.308973 3.239153 1.353704 2.251468 -3.652353 1.239120 -0.363080 -0.426510 -3.524453 2.273188 2.906877 2.591197 -0.340225 -3.413550 -0.486141 1.905188 -4.884659 -1.350288 -0.275908 -2.825123 2.149224 2.256087 0.713209 -3.786601 -0.388148 1.270139 3.213837 1.909301 -1.650296 -5.137201 0.349644 0.980305 3.247970 -0.290198 1.284303 1.725914 2.971104 -2.674519 2.553389 0.511267 -3.253359 -0.746126 -0.333765 3.518747 1.053148 0.487920 0.034094 -0.017986 -0.086707 1 3 -3 -0.885759 -3.606597 0.530158 Rho 0.1240651E+06 3,-3 2 3 -3 -2.148206 0.226920 2.991586 Rho 0.1240647E+06 3,-3 3 3 -3 2.252868 -2.436107 -0.402564 Rho 0.1240645E+06 3,-3 4 3 -3 0.893030 -2.001093 3.001602 Rho 0.1240646E+06 3,-3 5 3 -3 3.567785 -3.543297 -0.225025 Rho 0.3195084E+03 3,-3 6 3 -3 1.769513 2.334625 4.518370 Rho 0.3193611E+03 3,-3 7 3 -3 -3.646277 3.969174 0.317565 Rho 0.3193806E+03 3,-3 8 3 -3 0.464838 -1.404298 0.590365 Rho 0.3188287E+03 3,-3 9 3 -3 0.091678 -0.053980 -1.573571 Rho 0.3190469E+03 3,-3 10 3 -3 1.010512 1.078148 0.569384 Rho 0.3187959E+03 3,-3 11 3 -3 -1.407534 0.322008 0.519851 Rho 0.3188020E+03 3,-3 12 3 -3 -2.881647 -0.780510 -2.031287 Rho 0.3193710E+03 3,-3 13 3 -3 3.143990 -0.703097 -0.003808 Rho 0.3188375E+03 3,-3 14 3 -3 1.123193 -2.703482 4.560691 Rho 0.3194922E+03 3,-3 15 3 -3 1.506708 -0.261651 3.216865 Rho 0.3189657E+03 3,-3 16 3 -3 -2.917651 0.363305 4.528631 Rho 0.3194930E+03 3,-3 17 3 -3 -1.000824 -1.184585 3.202815 Rho 0.3190553E+03 3,-3 18 3 -3 0.778772 2.911104 -1.985210 Rho 0.3193661E+03 3,-3 19 3 -3 -2.222138 -2.373675 0.102846 Rho 0.3188540E+03 3,-3 20 3 -3 -0.951186 3.137476 0.110204 Rho 0.3187711E+03 3,-3 21 3 -3 1.259512 4.963876 -0.261745 Rho 0.3193431E+03 3,-3 22 3 -3 -0.523886 1.448035 3.190748 Rho 0.3189423E+03 3,-3 23 3 -3 2.154638 -2.217279 -2.108871 Rho 0.3195407E+03 3,-3 24 3 -3 2.168572 -2.729776 1.981692 Rho 0.3192938E+03 3,-3 25 3 -3 5.233243 1.166149 0.308973 Rho 0.3193848E+03 3,-3 26 3 -3 3.239153 1.353704 2.251468 Rho 0.3190638E+03 3,-3 27 3 -3 -3.652353 1.239120 -0.363080 Rho 0.3189539E+03 3,-3 28 3 -3 -0.426510 -3.524453 2.273188 Rho 0.3191939E+03 3,-3 29 3 -3 2.906877 2.591197 -0.340225 Rho 0.3189671E+03 3,-3 30 3 -3 -3.413550 -0.486141 1.905188 Rho 0.3191897E+03 3,-3 31 3 -3 -4.884659 -1.350288 -0.275908 Rho 0.3193414E+03 3,-3 32 3 -3 -2.825123 2.149224 2.256087 Rho 0.3191194E+03 3,-3 33 3 -3 0.713209 -3.786601 -0.388148 Rho 0.3190926E+03 3,-3 34 3 -3 1.270139 3.213837 1.909301 Rho 0.3190594E+03 3,-3 35 3 -3 -1.650296 -5.137201 0.349644 Rho 0.3195167E+03 3,-3 36 3 -3 0.980305 3.247970 -0.290198 Rho 0.4361414E+07 3,-3 37 3 -3 1.284303 1.725914 2.971104 Rho 0.4361414E+07 3,-3 38 3 -3 -2.674519 2.553389 0.511267 Rho 0.4361416E+07 3,-3 39 3 -3 -3.253359 -0.746126 -0.333765 Rho 0.4361414E+07 3,-3 40 3 -3 3.518747 1.053148 0.487920 Rho 0.4361416E+07 3,-3 41 3 -3 0.034094 -0.017986 -0.086707 Rho 0.2439638E+04 3,-3 42 3 +1 -2.419383 1.040014 0.190877 Rho 0.2697221E-01 |GRAD(Rho)| 0.4216824E-11 GRAD(Rho)x -0.3478327E-11 GRAD(Rho)y 0.2198738E-11 GRAD(Rho)z -0.9210837E-12 Laplacian 0.1031850E+00 (-1/4)Del**2(Rho)) -0.2579624E-01 Diamond 0.1408569E-01 Metallicity 0.1620034E+01 Ellipticity -0.3386436E+01 Gb(Abramov) 0.2416263E-01 Vb(Abramov) -0.2252901E-01 Hb(Abramov) 0.1633616E-02 Ex_ueg -0.5974116E-02 Ec_ueg -0.1188515E-02 Delta_ex -0.6461287E-02 Delta_ec 0.1593737E-02 Delta_et -0.1435795E-01 Pxc 0.5026537E+01 Qxc -0.4054175E+01 3,+1 43 3 +3 -2.960388 0.811222 1.128371 Rho 0.1102493E-01 |GRAD(Rho)| 0.2351059E-16 GRAD(Rho)x -0.1931598E-16 GRAD(Rho)y -0.8258168E-17 GRAD(Rho)z -0.1055667E-16 Laplacian 0.4457405E-01 (-1/4)Del**2(Rho)) -0.1114351E-01 Diamond 0.1053316E-02 Metallicity 0.8442885E+00 Ellipticity -0.8674889E+00 Gb(Abramov) 0.8997064E-02 Vb(Abramov) -0.6850617E-02 Hb(Abramov) 0.2146448E-02 Ex_ueg -0.1812256E-02 Ec_ueg -0.4147456E-03 Delta_ex -0.1969018E-02 Delta_ec 0.2684129E-03 Delta_et -0.2219787E-02 Pxc 0.4369561E+01 Qxc -0.7335779E+01 3,+3 44 3 +1 -0.512183 1.657631 0.246238 Rho 0.9784571E-02 |GRAD(Rho)| 0.2650309E-15 GRAD(Rho)x 0.2404083E-15 GRAD(Rho)y -0.1070158E-15 GRAD(Rho)z -0.3150963E-16 Laplacian 0.4250012E-01 (-1/4)Del**2(Rho)) -0.1062503E-01 Diamond 0.1411402E-02 Metallicity 0.7257594E+00 Ellipticity -0.1417581E+01 Gb(Abramov) 0.8368556E-02 Vb(Abramov) -0.6112082E-02 Hb(Abramov) 0.2256474E-02 Ex_ueg -0.1545637E-02 Ec_ueg -0.3582880E-03 Delta_ex -0.2027339E-02 Delta_ec 0.6353833E-03 Delta_et -0.4459658E-02 Pxc 0.4313951E+01 Qxc -0.3190733E+01 3,+1 45 3 +1 -0.580572 2.220676 1.590094 Rho 0.3872228E-02 |GRAD(Rho)| 0.4604092E-15 GRAD(Rho)x 0.4560361E-15 GRAD(Rho)y 0.5817888E-16 GRAD(Rho)z 0.2495793E-16 Laplacian 0.1573744E-01 (-1/4)Del**2(Rho)) -0.3934360E-02 Diamond 0.2200286E-03 Metallicity 0.4181004E+00 Ellipticity -0.1482909E+01 Gb(Abramov) 0.2897066E-02 Vb(Abramov) -0.1859772E-02 Hb(Abramov) 0.1037294E-02 Ex_ueg -0.4490895E-03 Ec_ueg -0.9870774E-04 Delta_ex -0.6928742E-03 Delta_ec 0.4015706E-03 Delta_et -0.2058083E-02 Pxc 0.4549689E+01 Qxc -0.1725411E+01 3,+1 46 3 -1 -2.697704 -1.601201 -0.097421 Rho 0.1250822E+00 |GRAD(Rho)| 0.1608687E-14 GRAD(Rho)x 0.5262921E-15 GRAD(Rho)y -0.7031187E-15 GRAD(Rho)z -0.1347782E-14 Laplacian 0.5336324E+00 (-1/4)Del**2(Rho)) -0.1334081E+00 Diamond 0.8888955E+00 Metallicity 0.4039835E+01 Ellipticity 0.2108120E-01 Gb(Abramov) 0.1787632E+00 Vb(Abramov) -0.2241183E+00 Hb(Abramov) -0.4535510E-01 Ex_ueg -0.4620042E-01 Ec_ueg -0.6868064E-02 Delta_ex -0.5508195E-01 Delta_ec 0.1459111E-01 Delta_et -0.1896554E+00 Pxc 0.6726847E+01 Qxc -0.3775035E+01 3,-1 47 3 -1 -1.586294 -2.946660 0.303401 Rho 0.1551198E+00 |GRAD(Rho)| 0.6329972E-13 GRAD(Rho)x 0.3741590E-13 GRAD(Rho)y -0.4604246E-13 GRAD(Rho)z 0.2206799E-13 Laplacian 0.6622193E+00 (-1/4)Del**2(Rho)) -0.1655548E+00 Diamond 0.1369050E+01 Metallicity 0.4660045E+01 Ellipticity 0.2135430E-01 Gb(Abramov) 0.2389520E+00 Vb(Abramov) -0.3123493E+00 Hb(Abramov) -0.7339722E-01 Ex_ueg -0.6155662E-01 Ec_ueg -0.8772057E-02 Delta_ex -0.7143854E-01 Delta_ec 0.1618329E-01 Delta_et -0.2152599E+00 Pxc 0.7017353E+01 Qxc -0.4414339E+01 3,-1 48 3 +1 -1.627546 -1.607686 1.594783 Rho 0.3763887E-02 |GRAD(Rho)| 0.2360755E-16 GRAD(Rho)x -0.2076882E-16 GRAD(Rho)y -0.1122107E-16 GRAD(Rho)z 0.2453219E-18 Laplacian 0.1534622E-01 (-1/4)Del**2(Rho)) -0.3836554E-02 Diamond 0.2146185E-03 Metallicity 0.4089524E+00 Ellipticity -0.1541484E+01 Gb(Abramov) 0.2819197E-02 Vb(Abramov) -0.1801841E-02 Hb(Abramov) 0.1017357E-02 Ex_ueg -0.4324147E-03 Ec_ueg -0.9411192E-04 Delta_ex -0.6828097E-03 Delta_ec 0.4111667E-03 Delta_et -0.2079693E-02 Pxc 0.4594686E+01 Qxc -0.1660664E+01 3,+1 49 3 -1 -0.198686 -2.468865 0.537702 Rho 0.2971909E-01 |GRAD(Rho)| 0.1117521E-12 GRAD(Rho)x -0.3534360E-13 GRAD(Rho)y -0.9119346E-13 GRAD(Rho)z -0.5406575E-13 Laplacian 0.1173352E+00 (-1/4)Del**2(Rho)) -0.2933380E-01 Diamond 0.2873849E-01 Metallicity 0.1674599E+01 Ellipticity 0.1482338E+00 Gb(Abramov) 0.2774293E-01 Vb(Abramov) -0.2615205E-01 Hb(Abramov) 0.1590877E-02 Ex_ueg -0.6798803E-02 Ec_ueg -0.1329127E-02 Delta_ex -0.8443527E-02 Delta_ec 0.3417687E-02 Delta_et -0.3131304E-01 Pxc 0.5115241E+01 Qxc -0.2470538E+01 3,-1 50 3 -1 -0.033809 -3.685728 0.047684 Rho 0.1684057E+00 |GRAD(Rho)| 0.2934180E-13 GRAD(Rho)x -0.2547948E-13 GRAD(Rho)y 0.3397043E-15 GRAD(Rho)z 0.1454723E-13 Laplacian 0.6399338E+00 (-1/4)Del**2(Rho)) -0.1599835E+00 Diamond 0.1491842E+01 Metallicity 0.5530180E+01 Ellipticity 0.5102989E-01 Gb(Abramov) 0.2541118E+00 Vb(Abramov) -0.3482402E+00 Hb(Abramov) -0.9412839E-01 Ex_ueg -0.6868480E-01 Ec_ueg -0.9631972E-02 Delta_ex -0.7073538E-01 Delta_ec 0.1579312E-01 Delta_et -0.2134630E+00 Pxc 0.7130918E+01 Qxc -0.4478872E+01 3,-1 51 3 +1 0.103062 -2.384356 1.510411 Rho 0.1787603E-01 |GRAD(Rho)| 0.1095496E-16 GRAD(Rho)x -0.2017995E-17 GRAD(Rho)y 0.5694243E-17 GRAD(Rho)z -0.9138620E-17 Laplacian 0.6387898E-01 (-1/4)Del**2(Rho)) -0.1596975E-01 Diamond 0.4984850E-02 Metallicity 0.1318380E+01 Ellipticity -0.2639852E+01 Gb(Abramov) 0.1415553E-01 Vb(Abramov) -0.1234131E-01 Hb(Abramov) 0.1814217E-02 Ex_ueg -0.3452073E-02 Ec_ueg -0.7371974E-03 Delta_ex -0.3587984E-02 Delta_ec 0.9978571E-03 Delta_et -0.8135881E-02 Pxc 0.4682698E+01 Qxc -0.3595689E+01 3,+1 52 3 -1 0.201410 -2.779769 2.599684 Rho 0.8092362E-01 |GRAD(Rho)| 0.2421630E-15 GRAD(Rho)x 0.1224810E-17 GRAD(Rho)y -0.2419075E-15 GRAD(Rho)z -0.1105293E-16 Laplacian 0.3203556E+00 (-1/4)Del**2(Rho)) -0.8008889E-01 Diamond 0.3086758E+00 Metallicity 0.3256665E+01 Ellipticity 0.2155210E-01 Gb(Abramov) 0.9686304E-01 Vb(Abramov) -0.1136372E+00 Hb(Abramov) -0.1677415E-01 Ex_ueg -0.2585148E-01 Ec_ueg -0.4184787E-02 Delta_ex -0.2974328E-01 Delta_ec 0.9354088E-02 Delta_et -0.1111314E+00 Pxc 0.6177491E+01 Qxc -0.3179710E+01 3,-1 53 3 -1 -0.040736 3.177925 -0.073195 Rho 0.1250006E+00 |GRAD(Rho)| 0.6636094E-12 GRAD(Rho)x -0.6457347E-12 GRAD(Rho)y -0.6833443E-13 GRAD(Rho)z 0.1368740E-12 Laplacian 0.5352036E+00 (-1/4)Del**2(Rho)) -0.1338009E+00 Diamond 0.8928763E+00 Metallicity 0.4023594E+01 Ellipticity 0.2282898E-01 Gb(Abramov) 0.1789273E+00 Vb(Abramov) -0.2240538E+00 Hb(Abramov) -0.4512644E-01 Ex_ueg -0.4616020E-01 Ec_ueg -0.6862967E-02 Delta_ex -0.5526174E-01 Delta_ec 0.1468309E-01 Delta_et -0.1909089E+00 Pxc 0.6725983E+01 Qxc -0.3763632E+01 3,-1 54 3 -1 1.129745 3.208667 0.861658 Rho 0.7278374E-01 |GRAD(Rho)| 0.5500026E-11 GRAD(Rho)x 0.7092761E-12 GRAD(Rho)y -0.1911781E-12 GRAD(Rho)z 0.5450749E-11 Laplacian 0.2885004E+00 (-1/4)Del**2(Rho)) -0.7212509E-01 Diamond 0.2401596E+00 Metallicity 0.3030568E+01 Ellipticity 0.6486530E-02 Gb(Abramov) 0.8451340E-01 Vb(Abramov) -0.9690170E-01 Hb(Abramov) -0.1238830E-01 Ex_ueg -0.2244386E-01 Ec_ueg -0.3708429E-02 Delta_ex -0.2604377E-01 Delta_ec 0.8407994E-02 Delta_et -0.9737323E-01 Pxc 0.6052120E+01 Qxc -0.3097501E+01 3,-1 55 3 -1 0.975453 2.117409 0.140780 Rho 0.5609719E-01 |GRAD(Rho)| 0.7403441E-14 GRAD(Rho)x 0.3670691E-15 GRAD(Rho)y 0.7388806E-14 GRAD(Rho)z -0.2859041E-15 Laplacian 0.2124924E+00 (-1/4)Del**2(Rho)) -0.5312310E-01 Diamond 0.1248818E+00 Metallicity 0.2665866E+01 Ellipticity 0.2087839E-01 Gb(Abramov) 0.5901858E-01 Vb(Abramov) -0.6491405E-01 Hb(Abramov) -0.5895475E-02 Ex_ueg -0.1586012E-01 Ec_ueg -0.2754576E-02 Delta_ex -0.1796735E-01 Delta_ec 0.6254915E-02 Delta_et -0.6792168E-01 Pxc 0.5757736E+01 Qxc -0.2872517E+01 3,-1 56 3 +1 0.486371 1.494227 -1.224649 Rho 0.7676148E-02 |GRAD(Rho)| 0.1580322E-14 GRAD(Rho)x 0.3782866E-15 GRAD(Rho)y -0.1109071E-15 GRAD(Rho)z 0.1530365E-14 Laplacian 0.2891968E-01 (-1/4)Del**2(Rho)) -0.7229920E-02 Diamond 0.9389298E-03 Metallicity 0.7117464E+00 Ellipticity -0.2305869E+01 Gb(Abramov) 0.5677591E-02 Vb(Abramov) -0.4125263E-02 Hb(Abramov) 0.1552328E-02 Ex_ueg -0.1118346E-02 Ec_ueg -0.2638359E-03 Delta_ex -0.1428579E-02 Delta_ec 0.6652767E-03 Delta_et -0.4199034E-02 Pxc 0.4238793E+01 Qxc -0.2147345E+01 3,+1 57 3 +1 1.093835 2.275484 0.998714 Rho 0.2779238E-01 |GRAD(Rho)| 0.4172776E-15 GRAD(Rho)x 0.3420662E-15 GRAD(Rho)y -0.1539579E-15 GRAD(Rho)z 0.1827794E-15 Laplacian 0.1092037E+00 (-1/4)Del**2(Rho)) -0.2730093E-01 Diamond 0.1560680E-01 Metallicity 0.1609108E+01 Ellipticity -0.3144577E+01 Gb(Abramov) 0.2552232E-01 Vb(Abramov) -0.2374370E-01 Hb(Abramov) 0.1778617E-02 Ex_ueg -0.6217552E-02 Ec_ueg -0.1230308E-02 Delta_ex -0.6900792E-02 Delta_ec 0.1698509E-02 Delta_et -0.1540654E-01 Pxc 0.5053653E+01 Qxc -0.4062852E+01 3,+1 58 3 -1 1.277533 2.513681 2.386493 Rho 0.1930848E+00 |GRAD(Rho)| 0.6925829E-15 GRAD(Rho)x -0.2666036E-16 GRAD(Rho)y -0.2344587E-15 GRAD(Rho)z 0.6511447E-15 Laplacian 0.7314654E+00 (-1/4)Del**2(Rho)) -0.1828664E+00 Diamond 0.2002945E+01 Metallicity 0.6076677E+01 Ellipticity 0.4966670E-01 Gb(Abramov) 0.3071142E+00 Vb(Abramov) -0.4313620E+00 Hb(Abramov) -0.1242478E+00 Ex_ueg -0.8242314E-01 Ec_ueg -0.1125659E-01 Delta_ex -0.8363642E-01 Delta_ec 0.1732884E-01 Delta_et -0.2373338E+00 Pxc 0.7322214E+01 Qxc -0.4826429E+01 3,-1 59 3 -1 1.547451 2.056026 3.808610 Rho 0.2476992E+00 |GRAD(Rho)| 0.1085624E-15 GRAD(Rho)x 0.5757114E-16 GRAD(Rho)y -0.1881091E-16 GRAD(Rho)z -0.9009720E-16 Laplacian 0.8941315E+00 (-1/4)Del**2(Rho)) -0.2235329E+00 Diamond 0.3278786E+01 Metallicity 0.7529270E+01 Ellipticity 0.8072539E-02 Gb(Abramov) 0.4295285E+00 Vb(Abramov) -0.6355241E+00 Hb(Abramov) -0.2059956E+00 Ex_ueg -0.1148906E+00 Ec_ueg -0.1497296E-01 Delta_ex -0.1088948E+00 Delta_ec 0.1951180E-01 Delta_et -0.2702741E+00 Pxc 0.7673207E+01 Qxc -0.5580971E+01 3,-1 60 3 +1 1.157078 -1.207366 -1.241901 Rho 0.8362347E-02 |GRAD(Rho)| 0.1515762E-12 GRAD(Rho)x 0.9394578E-13 GRAD(Rho)y 0.1164055E-12 GRAD(Rho)z -0.2448046E-13 Laplacian 0.3002574E-01 (-1/4)Del**2(Rho)) -0.7506435E-02 Diamond 0.1030157E-02 Metallicity 0.7906781E+00 Ellipticity -0.2414870E+01 Gb(Abramov) 0.5993486E-02 Vb(Abramov) -0.4480536E-02 Hb(Abramov) 0.1512949E-02 Ex_ueg -0.1253591E-02 Ec_ueg -0.2943594E-03 Delta_ex -0.1482092E-02 Delta_ec 0.6369095E-03 Delta_et -0.4146306E-02 Pxc 0.4258709E+01 Qxc -0.2327006E+01 3,+1 61 3 -1 0.872307 3.064169 -1.206392 Rho 0.2420243E+00 |GRAD(Rho)| 0.1190021E-13 GRAD(Rho)x -0.8539718E-14 GRAD(Rho)y 0.9433643E-15 GRAD(Rho)z 0.8233973E-14 Laplacian 0.9290149E+00 (-1/4)Del**2(Rho)) -0.2322537E+00 Diamond 0.3273504E+01 Metallicity 0.6971968E+01 Ellipticity 0.1982339E-01 Gb(Abramov) 0.4247134E+00 Vb(Abramov) -0.6171731E+00 Hb(Abramov) -0.1924597E+00 Ex_ueg -0.1113945E+00 Ec_ueg -0.1457916E-01 Delta_ex -0.1122508E+00 Delta_ec 0.2004358E-01 Delta_et -0.2758049E+00 Pxc 0.7640665E+01 Qxc -0.5600337E+01 3,-1 62 3 -1 1.988089 2.882099 -0.300223 Rho 0.1115907E+00 |GRAD(Rho)| 0.6143766E-15 GRAD(Rho)x 0.5835176E-15 GRAD(Rho)y -0.1905655E-15 GRAD(Rho)z -0.2550617E-16 Laplacian 0.4384647E+00 (-1/4)Del**2(Rho)) -0.1096162E+00 Diamond 0.6348925E+00 Metallicity 0.4064979E+01 Ellipticity 0.1958356E-01 Gb(Abramov) 0.1473420E+00 Vb(Abramov) -0.1850679E+00 Hb(Abramov) -0.3772585E-01 Ex_ueg -0.3967853E-01 Ec_ueg -0.6032370E-02 Delta_ex -0.4402786E-01 Delta_ec 0.1225955E-01 Delta_et -0.1560054E+00 Pxc 0.6577602E+01 Qxc -0.3591311E+01 3,-1 63 3 +1 -0.658026 -0.729013 1.648251 Rho 0.7060717E-02 |GRAD(Rho)| 0.3563230E-13 GRAD(Rho)x 0.2188795E-13 GRAD(Rho)y -0.1939901E-13 GRAD(Rho)z 0.2035329E-13 Laplacian 0.2883559E-01 (-1/4)Del**2(Rho)) -0.7208898E-02 Diamond 0.6293979E-03 Metallicity 0.6210105E+00 Ellipticity -0.1390181E+01 Gb(Abramov) 0.5552066E-02 Vb(Abramov) -0.3895233E-02 Hb(Abramov) 0.1656832E-02 Ex_ueg -0.1000423E-02 Ec_ueg -0.2366440E-03 Delta_ex -0.1276818E-02 Delta_ec 0.4469685E-03 Delta_et -0.2867764E-02 Pxc 0.4227542E+01 Qxc -0.2856618E+01 3,+1 64 3 -1 1.131807 1.380055 1.733648 Rho 0.3743168E-01 |GRAD(Rho)| 0.9341367E-16 GRAD(Rho)x -0.1183501E-16 GRAD(Rho)y -0.4144236E-16 GRAD(Rho)z -0.8287688E-16 Laplacian 0.1422755E+00 (-1/4)Del**2(Rho)) -0.3556887E-01 Diamond 0.4635451E-01 Metallicity 0.2028688E+01 Ellipticity 0.1378314E+00 Gb(Abramov) 0.3573894E-01 Vb(Abramov) -0.3590900E-01 Hb(Abramov) -0.1700678E-03 Ex_ueg -0.9247780E-02 Ec_ueg -0.1732940E-02 Delta_ex -0.1075024E-01 Delta_ec 0.3987175E-02 Delta_et -0.3890140E-01 Pxc 0.5336468E+01 Qxc -0.2696205E+01 3,-1 65 3 -1 3.175593 1.872454 0.048151 Rho 0.1797877E+00 |GRAD(Rho)| 0.5211452E-11 GRAD(Rho)x -0.1813306E-11 GRAD(Rho)y 0.4301775E-11 GRAD(Rho)z -0.2316437E-11 Laplacian 0.6943937E+00 (-1/4)Del**2(Rho)) -0.1735984E+00 Diamond 0.1756745E+01 Metallicity 0.5683389E+01 Ellipticity 0.5672975E-01 Gb(Abramov) 0.2801702E+00 Vb(Abramov) -0.3867419E+00 Hb(Abramov) -0.1065718E+00 Ex_ueg -0.7494311E-01 Ec_ueg -0.1037691E-01 Delta_ex -0.7806745E-01 Delta_ec 0.1692733E-01 Delta_et -0.2307153E+00 Pxc 0.7222104E+01 Qxc -0.4611916E+01 3,-1 66 3 +1 0.248629 -2.639355 0.243561 Rho 0.2528917E-01 |GRAD(Rho)| 0.4510272E-13 GRAD(Rho)x -0.3585784E-13 GRAD(Rho)y -0.2735668E-13 GRAD(Rho)z -0.2879532E-15 Laplacian 0.9867884E-01 (-1/4)Del**2(Rho)) -0.2466971E-01 Diamond 0.1198726E-01 Metallicity 0.1521529E+01 Ellipticity -0.2640565E+01 Gb(Abramov) 0.2270242E-01 Vb(Abramov) -0.2073513E-01 Hb(Abramov) 0.1967291E-02 Ex_ueg -0.5482323E-02 Ec_ueg -0.1103285E-02 Delta_ex -0.6035876E-02 Delta_ec 0.1459718E-02 Delta_et -0.1296953E-01 Pxc 0.4969092E+01 Qxc -0.4134960E+01 3,+1 67 3 -1 -1.524743 -0.512454 3.095019 Rho 0.1732742E+00 |GRAD(Rho)| 0.5260035E-13 GRAD(Rho)x 0.2702485E-13 GRAD(Rho)y -0.1321328E-13 GRAD(Rho)z -0.4314931E-13 Laplacian 0.7068293E+00 (-1/4)Del**2(Rho)) -0.1767073E+00 Diamond 0.1677943E+01 Metallicity 0.5250350E+01 Ellipticity 0.3024419E-01 Gb(Abramov) 0.2724341E+00 Vb(Abramov) -0.3681609E+00 Hb(Abramov) -0.9572678E-01 Ex_ueg -0.7134498E-01 Ec_ueg -0.9949687E-02 Delta_ex -0.7846448E-01 Delta_ec 0.1691659E-01 Delta_et -0.2282751E+00 Pxc 0.7170575E+01 Qxc -0.4638317E+01 3,-1 68 3 +1 -3.045292 0.830200 1.147860 Rho 0.1103275E-01 |GRAD(Rho)| 0.1653070E-16 GRAD(Rho)x 0.8706874E-17 GRAD(Rho)y -0.7779949E-17 GRAD(Rho)z 0.1170157E-16 Laplacian 0.4456268E-01 (-1/4)Del**2(Rho)) -0.1114067E-01 Diamond 0.1220897E-02 Metallicity 0.8455020E+00 Ellipticity -0.1108921E+01 Gb(Abramov) 0.8997023E-02 Vb(Abramov) -0.6853376E-02 Hb(Abramov) 0.2143647E-02 Ex_ueg -0.1813969E-02 Ec_ueg -0.4151034E-03 Delta_ex -0.2022834E-02 Delta_ec 0.3646155E-03 Delta_et -0.2849477E-02 Pxc 0.4369922E+01 Qxc -0.5547855E+01 3,+1 69 3 -1 -2.485837 1.223049 2.583976 Rho 0.7620229E-01 |GRAD(Rho)| 0.6734681E-15 GRAD(Rho)x -0.7950167E-16 GRAD(Rho)y 0.6532962E-15 GRAD(Rho)z 0.1429783E-15 Laplacian 0.3044503E+00 (-1/4)Del**2(Rho)) -0.7611256E-01 Diamond 0.2708711E+00 Metallicity 0.3100108E+01 Ellipticity 0.2356807E-01 Gb(Abramov) 0.9006791E-01 Vb(Abramov) -0.1040233E+00 Hb(Abramov) -0.1395534E-01 Ex_ueg -0.2386029E-01 Ec_ueg -0.3907680E-02 Delta_ex -0.2784064E-01 Delta_ec 0.8918189E-02 Delta_et -0.1044653E+00 Pxc 0.6105999E+01 Qxc -0.3121782E+01 3,-1 70 3 -1 -2.278874 -0.207658 0.095242 Rho 0.6106037E-01 |GRAD(Rho)| 0.4054313E-16 GRAD(Rho)x -0.3342053E-16 GRAD(Rho)y -0.1797658E-16 GRAD(Rho)z -0.1427081E-16 Laplacian 0.2331942E+00 (-1/4)Del**2(Rho)) -0.5829854E-01 Diamond 0.1536716E+00 Metallicity 0.2797872E+01 Ellipticity 0.2351924E-01 Gb(Abramov) 0.6605101E-01 Vb(Abramov) -0.7380347E-01 Hb(Abramov) -0.7752466E-02 Ex_ueg -0.1775815E-01 Ec_ueg -0.3034801E-02 Delta_ex -0.2014507E-01 Delta_ec 0.6852597E-02 Delta_et -0.7602353E-01 Pxc 0.5851503E+01 Qxc -0.2939772E+01 3,-1 71 3 -1 -1.766022 0.268128 1.719657 Rho 0.2976471E-01 |GRAD(Rho)| 0.1112828E-15 GRAD(Rho)x -0.1544400E-16 GRAD(Rho)y -0.8168012E-18 GRAD(Rho)z 0.1102029E-15 Laplacian 0.1172557E+00 (-1/4)Del**2(Rho)) -0.2931392E-01 Diamond 0.2875224E-01 Metallicity 0.1680024E+01 Ellipticity 0.2395546E+00 Gb(Abramov) 0.2775062E-01 Vb(Abramov) -0.2618733E-01 Hb(Abramov) 0.1563293E-02 Ex_ueg -0.6812721E-02 Ec_ueg -0.1331477E-02 Delta_ex -0.8438651E-02 Delta_ec 0.3411237E-02 Delta_et -0.3126746E-01 Pxc 0.5116664E+01 Qxc -0.2473781E+01 3,-1 72 3 -1 -3.185777 1.838666 0.047206 Rho 0.1767811E+00 |GRAD(Rho)| 0.3871173E-12 GRAD(Rho)x 0.1770258E-12 GRAD(Rho)y 0.2927081E-12 GRAD(Rho)z 0.1812282E-12 Laplacian 0.6871121E+00 (-1/4)Del**2(Rho)) -0.1717780E+00 Diamond 0.1703507E+01 Metallicity 0.5584425E+01 Ellipticity 0.5221288E-01 Gb(Abramov) 0.2743990E+00 Vb(Abramov) -0.3770199E+00 Hb(Abramov) -0.1026209E+00 Ex_ueg -0.7327673E-01 Ec_ueg -0.1017940E-01 Delta_ex -0.7692271E-01 Delta_ec 0.1682442E-01 Delta_et -0.2288931E+00 Pxc 0.7198531E+01 Qxc -0.4572087E+01 3,-1 73 3 -1 -2.009644 1.407036 0.494122 Rho 0.3262873E-01 |GRAD(Rho)| 0.8448592E-10 GRAD(Rho)x 0.4236498E-10 GRAD(Rho)y -0.7308533E-10 GRAD(Rho)z -0.1270122E-11 Laplacian 0.1208733E+00 (-1/4)Del**2(Rho)) -0.3021833E-01 Diamond 0.3219305E-01 Metallicity 0.1899400E+01 Ellipticity 0.1423524E+00 Gb(Abramov) 0.2971166E-01 Vb(Abramov) -0.2920500E-01 Hb(Abramov) 0.5066618E-03 Ex_ueg -0.7700494E-02 Ec_ueg -0.1479980E-02 Delta_ex -0.8790548E-02 Delta_ec 0.3325659E-02 Delta_et -0.3126650E-01 Pxc 0.5203106E+01 Qxc -0.2643250E+01 3,-1 74 3 +1 -2.084581 1.052135 1.527587 Rho 0.1718975E-01 |GRAD(Rho)| 0.2800558E-16 GRAD(Rho)x -0.1509244E-16 GRAD(Rho)y 0.1422149E-16 GRAD(Rho)z 0.1882234E-16 Laplacian 0.5951372E-01 (-1/4)Del**2(Rho)) -0.1487843E-01 Diamond 0.3770145E-02 Metallicity 0.1325700E+01 Ellipticity -0.1971425E+01 Gb(Abramov) 0.1320634E-01 Vb(Abramov) -0.1153425E-01 Hb(Abramov) 0.1672088E-02 Ex_ueg -0.3276507E-02 Ec_ueg -0.7041512E-03 Delta_ex -0.3195534E-02 Delta_ec 0.7280991E-03 Delta_et -0.5977029E-02 Pxc 0.4653129E+01 Qxc -0.4388872E+01 3,+1 75 3 +3 -1.407557 -1.471033 1.459208 Rho 0.3706663E-02 |GRAD(Rho)| 0.2256545E-15 GRAD(Rho)x 0.1259648E-15 GRAD(Rho)y 0.1416866E-15 GRAD(Rho)z -0.1223836E-15 Laplacian 0.1519212E-01 (-1/4)Del**2(Rho)) -0.3798029E-02 Diamond 0.1411267E-03 Metallicity 0.4026861E+00 Ellipticity -0.4939026E+00 Gb(Abramov) 0.2786922E-02 Vb(Abramov) -0.1775814E-02 Hb(Abramov) 0.1011107E-02 Ex_ueg -0.4236714E-03 Ec_ueg -0.9168699E-04 Delta_ex -0.5811951E-03 Delta_ec 0.2414603E-03 Delta_et -0.1296202E-02 Pxc 0.4620845E+01 Qxc -0.2407001E+01 3,+3 76 3 -1 -1.291735 0.862888 3.084692 Rho 0.1019483E+00 |GRAD(Rho)| 0.1549128E-15 GRAD(Rho)x -0.1334992E-15 GRAD(Rho)y -0.7857078E-16 GRAD(Rho)z -0.1609363E-17 Laplacian 0.4274213E+00 (-1/4)Del**2(Rho)) -0.1068553E+00 Diamond 0.5444171E+00 Metallicity 0.3586933E+01 Ellipticity 0.2984762E-01 Gb(Abramov) 0.1351174E+00 Vb(Abramov) -0.1633794E+00 Hb(Abramov) -0.2826204E-01 Ex_ueg -0.3517424E-01 Ec_ueg -0.5443221E-02 Delta_ex -0.4184628E-01 Delta_ec 0.1187699E-01 Delta_et -0.1481108E+00 Pxc 0.6462028E+01 Qxc -0.3523306E+01 3,-1 77 3 +3 -0.571176 1.960984 1.449622 Rho 0.3812762E-02 |GRAD(Rho)| 0.7442686E-16 GRAD(Rho)x 0.5934398E-16 GRAD(Rho)y -0.2328155E-16 GRAD(Rho)z 0.3841379E-16 Laplacian 0.1557276E-01 (-1/4)Del**2(Rho)) -0.3893190E-02 Diamond 0.1446933E-03 Metallicity 0.4117627E+00 Ellipticity -0.5320836E+00 Gb(Abramov) 0.2862639E-02 Vb(Abramov) -0.1832087E-02 Hb(Abramov) 0.1030552E-02 Ex_ueg -0.4399175E-03 Ec_ueg -0.9618441E-04 Delta_ex -0.5921429E-03 Delta_ec 0.2342355E-03 Delta_et -0.1278112E-02 Pxc 0.4573688E+01 Qxc -0.2527981E+01 3,+3 78 3 -1 0.670053 -1.679300 1.762022 Rho 0.3376315E-01 |GRAD(Rho)| 0.2927900E-16 GRAD(Rho)x -0.6024045E-17 GRAD(Rho)y 0.1419201E-16 GRAD(Rho)z -0.2489091E-16 Laplacian 0.1354147E+00 (-1/4)Del**2(Rho)) -0.3385366E-01 Diamond 0.4041009E-01 Metallicity 0.1794813E+01 Ellipticity 0.1448743E+00 Gb(Abramov) 0.3269594E-01 Vb(Abramov) -0.3153822E-01 Hb(Abramov) 0.1157722E-02 Ex_ueg -0.8059518E-02 Ec_ueg -0.1539299E-02 Delta_ex -0.1012315E-01 Delta_ec 0.4066144E-02 Delta_et -0.3858737E-01 Pxc 0.5235837E+01 Qxc -0.2489620E+01 3,-1 79 3 +1 1.684354 -0.353226 0.177451 Rho 0.1106892E-01 |GRAD(Rho)| 0.1655044E-12 GRAD(Rho)x -0.4242987E-13 GRAD(Rho)y 0.1543024E-12 GRAD(Rho)z 0.4221599E-13 Laplacian 0.4785044E-01 (-1/4)Del**2(Rho)) -0.1196261E-01 Diamond 0.1871129E-02 Metallicity 0.7917155E+00 Ellipticity -0.1460894E+01 Gb(Abramov) 0.9553571E-02 Vb(Abramov) -0.7144531E-02 Hb(Abramov) 0.2409040E-02 Ex_ueg -0.1821903E-02 Ec_ueg -0.4167594E-03 Delta_ex -0.2352416E-02 Delta_ec 0.7099725E-03 Delta_et -0.5147987E-02 Pxc 0.4371594E+01 Qxc -0.3313390E+01 3,+1 80 3 +1 -0.011744 -0.012225 3.159090 Rho 0.1119997E-01 |GRAD(Rho)| 0.3530475E-14 GRAD(Rho)x 0.3527025E-14 GRAD(Rho)y 0.1171789E-15 GRAD(Rho)z 0.1030483E-15 Laplacian 0.5408113E-01 (-1/4)Del**2(Rho)) -0.1352028E-01 Diamond 0.1968272E-02 Metallicity 0.7143790E+00 Ellipticity -0.1258703E+01 Gb(Abramov) 0.1062329E-01 Vb(Abramov) -0.7726296E-02 Hb(Abramov) 0.2896993E-02 Ex_ueg -0.1850720E-02 Ec_ueg -0.4227638E-03 Delta_ex -0.2609492E-02 Delta_ec 0.7001507E-03 Delta_et -0.5163277E-02 Pxc 0.4377669E+01 Qxc -0.3727043E+01 3,+1 81 3 -1 2.222358 1.048716 0.512056 Rho 0.3726046E-01 |GRAD(Rho)| 0.2993002E-16 GRAD(Rho)x 0.2925800E-16 GRAD(Rho)y 0.5506944E-17 GRAD(Rho)z -0.3073922E-17 Laplacian 0.1400137E+00 (-1/4)Del**2(Rho)) -0.3500343E-01 Diamond 0.4531258E-01 Metallicity 0.2045767E+01 Ellipticity 0.7427409E-01 Gb(Abramov) 0.3527043E-01 Vb(Abramov) -0.3553743E-01 Hb(Abramov) -0.2669997E-03 Ex_ueg -0.9191420E-02 Ec_ueg -0.1723843E-02 Delta_ex -0.1056588E-01 Delta_ec 0.3921486E-02 Delta_et -0.3821336E-01 Pxc 0.5331937E+01 Qxc -0.2694357E+01 3,-1 82 3 +1 1.999495 1.256900 1.501182 Rho 0.2063681E-01 |GRAD(Rho)| 0.6415240E-16 GRAD(Rho)x 0.4055859E-16 GRAD(Rho)y 0.5114844E-17 GRAD(Rho)z 0.4944057E-16 Laplacian 0.7262223E-01 (-1/4)Del**2(Rho)) -0.1815556E-01 Diamond 0.6219979E-02 Metallicity 0.1473266E+01 Ellipticity -0.2348265E+01 Gb(Abramov) 0.1656170E-01 Vb(Abramov) -0.1496784E-01 Hb(Abramov) 0.1593858E-02 Ex_ueg -0.4180631E-02 Ec_ueg -0.8716486E-03 Delta_ex -0.4141687E-02 Delta_ec 0.9629617E-03 Delta_et -0.8200655E-02 Pxc 0.4796234E+01 Qxc -0.4300989E+01 3,+1 83 3 -1 2.298960 1.522189 2.570859 Rho 0.9098443E-01 |GRAD(Rho)| 0.1339966E-15 GRAD(Rho)x -0.7977695E-16 GRAD(Rho)y -0.3786237E-18 GRAD(Rho)z 0.1076596E-15 Laplacian 0.3649955E+00 (-1/4)Del**2(Rho)) -0.9124887E-01 Diamond 0.4065818E+00 Metallicity 0.3474861E+01 Ellipticity 0.2205037E-01 Gb(Abramov) 0.1136788E+00 Vb(Abramov) -0.1361087E+00 Hb(Abramov) -0.2242990E-01 Ex_ueg -0.3022325E-01 Ec_ueg -0.4782237E-02 Delta_ex -0.3483112E-01 Delta_ec 0.1044353E-01 Delta_et -0.1273070E+00 Pxc 0.6319897E+01 Qxc -0.3335187E+01 3,-1 84 3 +1 -1.474070 -0.394265 -1.305383 Rho 0.7555780E-02 |GRAD(Rho)| 0.1632454E-16 GRAD(Rho)x 0.1599876E-16 GRAD(Rho)y 0.2812996E-17 GRAD(Rho)z -0.1617833E-17 Laplacian 0.2842489E-01 (-1/4)Del**2(Rho)) -0.7106221E-02 Diamond 0.9674454E-03 Metallicity 0.7053099E+00 Ellipticity -0.2864329E+01 Gb(Abramov) 0.5572829E-02 Vb(Abramov) -0.4039437E-02 Hb(Abramov) 0.1533392E-02 Ex_ueg -0.1095025E-02 Ec_ueg -0.2585039E-03 Delta_ex -0.1433477E-02 Delta_ec 0.7151744E-03 Delta_et -0.4462078E-02 Pxc 0.4236011E+01 Qxc -0.2004374E+01 3,+1 85 3 -1 -2.751866 2.326317 1.448546 Rho 0.2073714E+00 |GRAD(Rho)| 0.4984633E-15 GRAD(Rho)x 0.2518737E-16 GRAD(Rho)y 0.8307699E-17 GRAD(Rho)z -0.4977572E-15 Laplacian 0.7723864E+00 (-1/4)Del**2(Rho)) -0.1930966E+00 Diamond 0.2322438E+01 Metallicity 0.6481764E+01 Ellipticity 0.5398808E-01 Gb(Abramov) 0.3373322E+00 Vb(Abramov) -0.4815677E+00 Hb(Abramov) -0.1442356E+00 Ex_ueg -0.9065327E-01 Ec_ueg -0.1221283E-01 Delta_ex -0.9005541E-01 Delta_ec 0.1815221E-01 Delta_et -0.2508181E+00 Pxc 0.7422793E+01 Qxc -0.4961127E+01 3,-1 86 3 -1 -3.201072 3.320373 0.406423 Rho 0.2499324E+00 |GRAD(Rho)| 0.6805416E-14 GRAD(Rho)x -0.6715657E-14 GRAD(Rho)y -0.2967461E-15 GRAD(Rho)z 0.1060932E-14 Laplacian 0.9034915E+00 (-1/4)Del**2(Rho)) -0.2258729E+00 Diamond 0.3345159E+01 Metallicity 0.7563565E+01 Ellipticity 0.3753606E-02 Gb(Abramov) 0.4353160E+00 Vb(Abramov) -0.6447590E+00 Hb(Abramov) -0.2094431E+00 Ex_ueg -0.1162738E+00 Ec_ueg -0.1512841E-01 Delta_ex -0.1102742E+00 Delta_ec 0.1962711E-01 Delta_et -0.2717613E+00 Pxc 0.7685789E+01 Qxc -0.5618466E+01 3,-1 87 3 +1 -1.124184 -1.305610 0.235166 Rho 0.1003425E-01 |GRAD(Rho)| 0.1515971E-16 GRAD(Rho)x 0.6869437E-17 GRAD(Rho)y -0.1349832E-16 GRAD(Rho)z -0.6505213E-18 Laplacian 0.4328985E-01 (-1/4)Del**2(Rho)) -0.1082246E-01 Diamond 0.1523219E-02 Metallicity 0.7430796E+00 Ellipticity -0.1461101E+01 Gb(Abramov) 0.8555300E-02 Vb(Abramov) -0.6288138E-02 Hb(Abramov) 0.2267162E-02 Ex_ueg -0.1598447E-02 Ec_ueg -0.3696010E-03 Delta_ex -0.2091206E-02 Delta_ec 0.6703130E-03 Delta_et -0.4718848E-02 Pxc 0.4324792E+01 Qxc -0.3119746E+01 3,+1 88 3 +1 0.976120 -0.198234 1.661294 Rho 0.7452528E-02 |GRAD(Rho)| 0.2050878E-16 GRAD(Rho)x 0.4499439E-17 GRAD(Rho)y 0.1992899E-16 GRAD(Rho)z 0.1788934E-17 Laplacian 0.3075153E-01 (-1/4)Del**2(Rho)) -0.7687884E-02 Diamond 0.7064299E-03 Metallicity 0.6371658E+00 Ellipticity -0.1377315E+01 Gb(Abramov) 0.5941665E-02 Vb(Abramov) -0.4195447E-02 Hb(Abramov) 0.1746218E-02 Ex_ueg -0.1075119E-02 Ec_ueg -0.2539353E-03 Delta_ex -0.1371115E-02 Delta_ec 0.4612183E-03 Delta_et -0.3013841E-02 Pxc 0.4233831E+01 Qxc -0.2972812E+01 3,+1 89 3 -1 1.132636 4.176587 -0.273213 Rho 0.2433634E+00 |GRAD(Rho)| 0.7023482E-15 GRAD(Rho)x -0.2740321E-16 GRAD(Rho)y -0.7018041E-15 GRAD(Rho)z -0.3611748E-17 Laplacian 0.8979476E+00 (-1/4)Del**2(Rho)) -0.2244869E+00 Diamond 0.3215852E+01 Metallicity 0.7279827E+01 Ellipticity 0.2719024E-01 Gb(Abramov) 0.4220289E+00 Vb(Abramov) -0.6195709E+00 Hb(Abramov) -0.1975420E+00 Ex_ueg -0.1122171E+00 Ec_ueg -0.1467193E-01 Delta_ex -0.1088147E+00 Delta_ec 0.1962777E-01 Delta_et -0.2714310E+00 Pxc 0.7648419E+01 Qxc -0.5543919E+01 3,-1 90 3 -1 2.708628 -1.520670 -0.187956 Rho 0.1141198E+00 |GRAD(Rho)| 0.1197255E-15 GRAD(Rho)x 0.1126723E-15 GRAD(Rho)y -0.1783513E-16 GRAD(Rho)z 0.3634618E-16 Laplacian 0.4882200E+00 (-1/4)Del**2(Rho)) -0.1220550E+00 Diamond 0.7206593E+00 Metallicity 0.3789653E+01 Ellipticity 0.2282201E-01 Gb(Abramov) 0.1584610E+00 Vb(Abramov) -0.1948670E+00 Hb(Abramov) -0.3640601E-01 Ex_ueg -0.4088210E-01 Ec_ueg -0.6188047E-02 Delta_ex -0.4920250E-01 Delta_ec 0.1343802E-01 Delta_et -0.1715096E+00 Pxc 0.6606624E+01 Qxc -0.3661439E+01 3,-1 91 3 -1 3.356787 1.216031 1.433672 Rho 0.2000034E+00 |GRAD(Rho)| 0.5804193E-15 GRAD(Rho)x 0.1061841E-15 GRAD(Rho)y -0.4979198E-16 GRAD(Rho)z -0.5684472E-15 Laplacian 0.7506050E+00 (-1/4)Del**2(Rho)) -0.1876513E+00 Diamond 0.2164167E+01 Metallicity 0.6279581E+01 Ellipticity 0.5570072E-01 Gb(Abramov) 0.3214961E+00 Vb(Abramov) -0.4553409E+00 Hb(Abramov) -0.1338448E+00 Ex_ueg -0.8638432E-01 Ec_ueg -0.1171824E-01 Delta_ex -0.8673346E-01 Delta_ec 0.1785532E-01 Delta_et -0.2461206E+00 Pxc 0.7371781E+01 Qxc -0.4857570E+01 3,-1 92 3 -1 4.447319 1.114427 0.390855 Rho 0.2502766E+00 |GRAD(Rho)| 0.4367479E-14 GRAD(Rho)x 0.4142628E-14 GRAD(Rho)y 0.1087130E-14 GRAD(Rho)z -0.8553678E-15 Laplacian 0.9106921E+00 (-1/4)Del**2(Rho)) -0.2276730E+00 Diamond 0.3370000E+01 Metallicity 0.7520995E+01 Ellipticity 0.5217161E-02 Gb(Abramov) 0.4371700E+00 Vb(Abramov) -0.6466669E+00 Hb(Abramov) -0.2094969E+00 Ex_ueg -0.1164873E+00 Ec_ueg -0.1515239E-01 Delta_ex -0.1111560E+00 Delta_ec 0.1970866E-01 Delta_et -0.2725867E+00 Pxc 0.7687717E+01 Qxc -0.5639954E+01 3,-1 93 3 -1 -3.051923 -0.763554 -1.251762 Rho 0.2431582E+00 |GRAD(Rho)| 0.3120704E-15 GRAD(Rho)x 0.9297034E-16 GRAD(Rho)y 0.1533468E-16 GRAD(Rho)z 0.2975051E-15 Laplacian 0.9263581E+00 (-1/4)Del**2(Rho)) -0.2315895E+00 Diamond 0.3290592E+01 Metallicity 0.7046648E+01 Ellipticity 0.1852996E-01 Gb(Abramov) 0.4263813E+00 Vb(Abramov) -0.6211732E+00 Hb(Abramov) -0.1947918E+00 Ex_ueg -0.1120909E+00 Ec_ueg -0.1465771E-01 Delta_ex -0.1121091E+00 Delta_ec 0.2003310E-01 Delta_et -0.2760322E+00 Pxc 0.7647234E+01 Qxc -0.5596194E+01 3,-1 94 3 -1 -3.316885 -0.601467 0.837539 Rho 0.6570452E-01 |GRAD(Rho)| 0.4375260E-15 GRAD(Rho)x -0.3004246E-16 GRAD(Rho)y 0.7298311E-16 GRAD(Rho)z 0.4303486E-15 Laplacian 0.2585519E+00 (-1/4)Del**2(Rho)) -0.6463798E-01 Diamond 0.1894973E+00 Metallicity 0.2851396E+01 Ellipticity 0.1170739E-01 Gb(Abramov) 0.7381006E-01 Vb(Abramov) -0.8298215E-01 Hb(Abramov) -0.9172086E-02 Ex_ueg -0.1958148E-01 Ec_ueg -0.3299778E-02 Delta_ex -0.2279754E-01 Delta_ec 0.7660533E-02 Delta_et -0.8659296E-01 Pxc 0.5934179E+01 Qxc -0.2975973E+01 3,-1 95 3 -1 -3.443784 0.304341 -0.332783 Rho 0.1146755E+00 |GRAD(Rho)| 0.2019365E-15 GRAD(Rho)x 0.1512005E-15 GRAD(Rho)y 0.1336821E-15 GRAD(Rho)z 0.6772571E-17 Laplacian 0.4510114E+00 (-1/4)Del**2(Rho)) -0.1127528E+00 Diamond 0.6755607E+00 Metallicity 0.4135649E+01 Ellipticity 0.2107346E-01 Gb(Abramov) 0.1528862E+00 Vb(Abramov) -0.1930197E+00 Hb(Abramov) -0.4013341E-01 Ex_ueg -0.4114775E-01 Ec_ueg -0.6222314E-02 Delta_ex -0.4558918E-01 Delta_ec 0.1255077E-01 Delta_et -0.1605558E+00 Pxc 0.6612933E+01 Qxc -0.3632381E+01 3,-1 96 3 +1 -0.322484 0.924523 1.635751 Rho 0.7333151E-02 |GRAD(Rho)| 0.8656189E-15 GRAD(Rho)x -0.3035902E-15 GRAD(Rho)y -0.3036308E-15 GRAD(Rho)z -0.7516232E-15 Laplacian 0.3002648E-01 (-1/4)Del**2(Rho)) -0.7506621E-02 Diamond 0.6779836E-03 Metallicity 0.6352232E+00 Ellipticity -0.1383493E+01 Gb(Abramov) 0.5799144E-02 Vb(Abramov) -0.4091667E-02 Hb(Abramov) 0.1707477E-02 Ex_ueg -0.1052218E-02 Ec_ueg -0.2486594E-03 Delta_ex -0.1335237E-02 Delta_ec 0.4535085E-03 Delta_et -0.2948353E-02 Pxc 0.4231565E+01 Qxc -0.2944239E+01 3,+1 97 3 -1 -1.434178 -0.415973 -1.558726 Rho 0.7647334E-02 |GRAD(Rho)| 0.2501394E-16 GRAD(Rho)x -0.1578361E-16 GRAD(Rho)y -0.5736531E-18 GRAD(Rho)z 0.1939705E-16 Laplacian 0.2895346E-01 (-1/4)Del**2(Rho)) -0.7238366E-02 Diamond 0.1355968E-02 Metallicity 0.7064738E+00 Ellipticity 0.1554576E+01 Gb(Abramov) 0.5677863E-02 Vb(Abramov) -0.4117361E-02 Hb(Abramov) 0.1560503E-02 Ex_ueg -0.1112752E-02 Ec_ueg -0.2625589E-03 Delta_ex -0.1650725E-02 Delta_ec 0.1061857E-02 Delta_et -0.6491678E-02 Pxc 0.4238105E+01 Qxc -0.1554564E+01 3,-1 98 3 -1 -1.749609 2.856615 0.295967 Rho 0.1671722E+00 |GRAD(Rho)| 0.3925641E-13 GRAD(Rho)x 0.3052484E-13 GRAD(Rho)y -0.2464072E-13 GRAD(Rho)z 0.1461139E-14 Laplacian 0.7176023E+00 (-1/4)Del**2(Rho)) -0.1794006E+00 Diamond 0.1639839E+01 Metallicity 0.4871575E+01 Ellipticity 0.2546614E-01 Gb(Abramov) 0.2652609E+00 Vb(Abramov) -0.3511213E+00 Hb(Abramov) -0.8586037E-01 Ex_ueg -0.6801485E-01 Ec_ueg -0.9551696E-02 Delta_ex -0.7901692E-01 Delta_ec 0.1746076E-01 Delta_et -0.2350362E+00 Pxc 0.7120709E+01 Qxc -0.4525399E+01 3,-1 99 3 -1 -0.545903 0.119058 0.159501 Rho 0.1841190E+00 |GRAD(Rho)| 0.1505026E-14 GRAD(Rho)x -0.9873931E-15 GRAD(Rho)y -0.4723717E-15 GRAD(Rho)z 0.1032968E-14 Laplacian 0.5491604E+00 (-1/4)Del**2(Rho)) -0.1372901E+00 Diamond 0.1585214E+01 Metallicity 0.7477300E+01 Ellipticity 0.2006669E-01 Gb(Abramov) 0.2626200E+00 Vb(Abramov) -0.3879498E+00 Hb(Abramov) -0.1253298E+00 Ex_ueg -0.7735999E-01 Ec_ueg -0.1066234E-01 Delta_ex -0.6329000E-01 Delta_ec 0.1540892E-01 Delta_et -0.2169861E+00 Pxc 0.7255441E+01 Qxc -0.4107362E+01 3,-1 100 3 -1 0.443783 1.459365 -1.570804 Rho 0.7914224E-02 |GRAD(Rho)| 0.2112989E-16 GRAD(Rho)x -0.3587185E-17 GRAD(Rho)y -0.2077094E-16 GRAD(Rho)z -0.1473837E-17 Laplacian 0.3011178E-01 (-1/4)Del**2(Rho)) -0.7527944E-02 Diamond 0.1529317E-02 Metallicity 0.7192679E+00 Ellipticity 0.9969808E+00 Gb(Abramov) 0.5921064E-02 Vb(Abramov) -0.4314184E-02 Hb(Abramov) 0.1606880E-02 Ex_ueg -0.1164831E-02 Ec_ueg -0.2744018E-03 Delta_ex -0.1754692E-02 Delta_ec 0.1151451E-02 Delta_et -0.7097755E-02 Pxc 0.4244982E+01 Qxc -0.1523897E+01 3,-1 101 3 -1 0.427079 0.421360 0.180241 Rho 0.1812729E+00 |GRAD(Rho)| 0.3353874E-12 GRAD(Rho)x -0.2067366E-12 GRAD(Rho)y -0.2234899E-12 GRAD(Rho)z -0.1407015E-12 Laplacian 0.5258961E+00 (-1/4)Del**2(Rho)) -0.1314740E+00 Diamond 0.1495303E+01 Metallicity 0.7607956E+01 Ellipticity 0.1062790E-01 Gb(Abramov) 0.2543574E+00 Vb(Abramov) -0.3772408E+00 Hb(Abramov) -0.1228834E+00 Ex_ueg -0.7576969E-01 Ec_ueg -0.1047466E-01 Delta_ex -0.6041989E-01 Delta_ec 0.1488715E-01 Delta_et -0.2093595E+00 Pxc 0.7233617E+01 Qxc -0.4058526E+01 3,-1 102 3 +3 -0.013632 -0.018824 1.954816 Rho 0.3990132E-02 |GRAD(Rho)| 0.7540236E-15 GRAD(Rho)x 0.2697495E-15 GRAD(Rho)y 0.2752756E-15 GRAD(Rho)z 0.6480818E-15 Laplacian 0.1618130E-01 (-1/4)Del**2(Rho)) -0.4045324E-02 Diamond 0.9307017E-04 Metallicity 0.4274762E+00 Ellipticity -0.4246375E-01 Gb(Abramov) 0.2985096E-02 Vb(Abramov) -0.1924868E-02 Hb(Abramov) 0.1060228E-02 Ex_ueg -0.4674137E-03 Ec_ueg -0.1037163E-03 Delta_ex -0.5379782E-03 Delta_ec 0.9380314E-04 Delta_et -0.6472120E-03 Pxc 0.4506655E+01 Qxc -0.5735183E+01 3,+3 103 3 +1 -2.440390 -0.140278 1.096829 Rho 0.2610595E-01 |GRAD(Rho)| 0.1122504E-13 GRAD(Rho)x -0.7056582E-14 GRAD(Rho)y -0.4543259E-14 GRAD(Rho)z -0.7454190E-14 Laplacian 0.1075984E+00 (-1/4)Del**2(Rho)) -0.2689960E-01 Diamond 0.1710492E-01 Metallicity 0.1471318E+01 Ellipticity -0.1440994E+02 Gb(Abramov) 0.2452938E-01 Vb(Abramov) -0.2215916E-01 Hb(Abramov) 0.2370223E-02 Ex_ueg -0.5719672E-02 Ec_ueg -0.1144557E-02 Delta_ex -0.6992220E-02 Delta_ec 0.2222672E-02 Delta_et -0.1974843E-01 Pxc 0.4997281E+01 Qxc -0.3145863E+01 3,+1 104 3 -1 0.316700 1.560764 3.080791 Rho 0.1792257E+00 |GRAD(Rho)| 0.6345670E-13 GRAD(Rho)x -0.3407550E-13 GRAD(Rho)y -0.2190246E-13 GRAD(Rho)z -0.4884563E-13 Laplacian 0.7383404E+00 (-1/4)Del**2(Rho)) -0.1845851E+00 Diamond 0.1845825E+01 Metallicity 0.5317292E+01 Ellipticity 0.2695535E-01 Gb(Abramov) 0.2866389E+00 Vb(Abramov) -0.3886927E+00 Hb(Abramov) -0.1020538E+00 Ex_ueg -0.7463094E-01 Ec_ueg -0.1033995E-01 Delta_ex -0.8282433E-01 Delta_ec 0.1780172E-01 Delta_et -0.2419272E+00 Pxc 0.7217726E+01 Qxc -0.4652602E+01 3,-1 105 3 -1 1.396393 0.672234 3.090111 Rho 0.1153481E+00 |GRAD(Rho)| 0.2622678E-15 GRAD(Rho)x 0.1133669E-15 GRAD(Rho)y -0.2363290E-15 GRAD(Rho)z 0.8998878E-17 Laplacian 0.4849187E+00 (-1/4)Del**2(Rho)) -0.1212297E+00 Diamond 0.7239355E+00 Metallicity 0.3884140E+01 Ellipticity 0.3279599E-01 Gb(Abramov) 0.1592986E+00 Vb(Abramov) -0.1973676E+00 Hb(Abramov) -0.3806894E-01 Ex_ueg -0.4146983E-01 Ec_ueg -0.6263817E-02 Delta_ex -0.4897752E-01 Delta_ec 0.1328597E-01 Delta_et -0.1698590E+00 Pxc 0.6620537E+01 Qxc -0.3686409E+01 3,-1 106 3 +1 2.017630 1.740450 0.158235 Rho 0.2773215E-01 |GRAD(Rho)| 0.1243279E-15 GRAD(Rho)x 0.9209038E-16 GRAD(Rho)y 0.7461348E-16 GRAD(Rho)z -0.3754478E-16 Laplacian 0.1101986E+00 (-1/4)Del**2(Rho)) -0.2754966E-01 Diamond 0.1747147E-01 Metallicity 0.1588825E+01 Ellipticity -0.6746348E+01 Gb(Abramov) 0.2566170E-01 Vb(Abramov) -0.2377375E-01 Hb(Abramov) 0.1887956E-02 Ex_ueg -0.6199591E-02 Ec_ueg -0.1227233E-02 Delta_ex -0.7126914E-02 Delta_ec 0.2012799E-02 Delta_et -0.1819782E-01 Pxc 0.5051681E+01 Qxc -0.3540798E+01 3,+1 107 3 -1 2.955917 -3.030252 -0.303736 Rho 0.2334935E+00 |GRAD(Rho)| 0.4469806E-10 GRAD(Rho)x -0.3393398E-10 GRAD(Rho)y 0.2868808E-10 GRAD(Rho)z -0.4836948E-11 Laplacian 0.8445315E+00 (-1/4)Del**2(Rho)) -0.2111329E+00 Diamond 0.2906619E+01 Metallicity 0.7224183E+01 Ellipticity 0.3036026E-01 Gb(Abramov) 0.3949657E+00 Vb(Abramov) -0.5787985E+00 Hb(Abramov) -0.1838328E+00 Ex_ueg -0.1061903E+00 Ec_ueg -0.1399050E-01 Delta_ex -0.1014014E+00 Delta_ec 0.1897501E-01 Delta_et -0.2632765E+00 Pxc 0.7590173E+01 Qxc -0.5343943E+01 3,-1 108 3 -1 3.308302 0.115041 0.225653 Rho 0.1684894E+00 |GRAD(Rho)| 0.1101706E-15 GRAD(Rho)x -0.4254816E-16 GRAD(Rho)y 0.8445935E-16 GRAD(Rho)z 0.5651404E-16 Laplacian 0.7140932E+00 (-1/4)Del**2(Rho)) -0.1785233E+00 Diamond 0.1647176E+01 Metallicity 0.4959974E+01 Ellipticity 0.2279790E-01 Gb(Abramov) 0.2665940E+00 Vb(Abramov) -0.3546648E+00 Hb(Abramov) -0.8807073E-01 Ex_ueg -0.6873037E-01 Ec_ueg -0.9637428E-02 Delta_ex -0.7878421E-01 Delta_ec 0.1733860E-01 Delta_et -0.2335978E+00 Pxc 0.7131609E+01 Qxc -0.4543863E+01 3,-1 109 3 -1 -0.633616 -3.552947 1.454759 Rho 0.1906909E+00 |GRAD(Rho)| 0.1067653E-14 GRAD(Rho)x -0.4754362E-15 GRAD(Rho)y -0.2079263E-15 GRAD(Rho)z -0.9330644E-15 Laplacian 0.7065888E+00 (-1/4)Del**2(Rho)) -0.1766472E+00 Diamond 0.1914371E+01 Metallicity 0.6161168E+01 Ellipticity 0.5578035E-01 Gb(Abramov) 0.2991570E+00 Vb(Abramov) -0.4216667E+00 Hb(Abramov) -0.1225098E+00 Ex_ueg -0.8106344E-01 Ec_ueg -0.1109748E-01 Delta_ex -0.8059675E-01 Delta_ec 0.1690343E-01 Delta_et -0.2315934E+00 Pxc 0.7304672E+01 Qxc -0.4768072E+01 3,-1 110 3 -1 1.145711 -1.164568 -1.593997 Rho 0.8606618E-02 |GRAD(Rho)| 0.1888339E-16 GRAD(Rho)x 0.1415223E-16 GRAD(Rho)y -0.1156708E-16 GRAD(Rho)z -0.4743385E-17 Laplacian 0.3224760E-01 (-1/4)Del**2(Rho)) -0.8061900E-02 Diamond 0.1752622E-02 Metallicity 0.7723900E+00 Ellipticity 0.1110514E+01 Gb(Abramov) 0.6412422E-02 Vb(Abramov) -0.4762944E-02 Hb(Abramov) 0.1649478E-02 Ex_ueg -0.1302652E-02 Ec_ueg -0.3052762E-03 Delta_ex -0.1873518E-02 Delta_ec 0.1168003E-02 Delta_et -0.7404703E-02 Pxc 0.4267126E+01 Qxc -0.1604035E+01 3,-1 111 3 -1 1.333407 -1.882217 0.096799 Rho 0.5994056E-01 |GRAD(Rho)| 0.2325447E-15 GRAD(Rho)x 0.1906637E-15 GRAD(Rho)y -0.8351110E-16 GRAD(Rho)z -0.1036836E-15 Laplacian 0.2226196E+00 (-1/4)Del**2(Rho)) -0.5565490E-01 Diamond 0.1443758E+00 Metallicity 0.2841740E+01 Ellipticity 0.2553239E-01 Gb(Abramov) 0.6346273E-01 Vb(Abramov) -0.7127056E-01 Hb(Abramov) -0.7807828E-02 Ex_ueg -0.1732525E-01 Ec_ueg -0.2971301E-02 Delta_ex -0.1918533E-01 Delta_ec 0.6622502E-02 Delta_et -0.7316619E-01 Pxc 0.5830862E+01 Qxc -0.2896992E+01 3,-1 112 3 +1 1.522833 -2.131412 0.951432 Rho 0.2356601E-01 |GRAD(Rho)| 0.3630962E-14 GRAD(Rho)x 0.1611112E-14 GRAD(Rho)y -0.6094181E-15 GRAD(Rho)z -0.3196375E-14 Laplacian 0.8984824E-01 (-1/4)Del**2(Rho)) -0.2246206E-01 Diamond 0.9025292E-02 Metallicity 0.1485640E+01 Ellipticity -0.2065168E+01 Gb(Abramov) 0.2053646E-01 Vb(Abramov) -0.1861086E-01 Hb(Abramov) 0.1925598E-02 Ex_ueg -0.4989990E-02 Ec_ueg -0.1016789E-02 Delta_ex -0.5288283E-02 Delta_ec 0.1145280E-02 Delta_et -0.1006723E-01 Pxc 0.4907595E+01 Qxc -0.4617457E+01 3,+1 113 3 -1 1.202477 -1.072286 3.105888 Rho 0.1613933E+00 |GRAD(Rho)| 0.9269965E-15 GRAD(Rho)x -0.9321428E-16 GRAD(Rho)y -0.9182108E-15 GRAD(Rho)z -0.8673279E-16 Laplacian 0.6679979E+00 (-1/4)Del**2(Rho)) -0.1669995E+00 Diamond 0.1461675E+01 Metallicity 0.4935305E+01 Ellipticity 0.2705121E-01 Gb(Abramov) 0.2486985E+00 Vb(Abramov) -0.3303976E+00 Hb(Abramov) -0.8169906E-01 Ex_ueg -0.6489817E-01 Ec_ueg -0.9176795E-02 Delta_ex -0.7289720E-01 Delta_ec 0.1637474E-01 Delta_et -0.2194284E+00 Pxc 0.7071986E+01 Qxc -0.4451807E+01 3,-1 114 3 +1 -2.223856 0.019356 1.455367 Rho 0.2581126E-01 |GRAD(Rho)| 0.2878459E-14 GRAD(Rho)x -0.5191948E-15 GRAD(Rho)y 0.3734796E-16 GRAD(Rho)z 0.2831002E-14 Laplacian 0.1015838E+00 (-1/4)Del**2(Rho)) -0.2539594E-01 Diamond 0.1409960E-01 Metallicity 0.1529224E+01 Ellipticity -0.4304579E+01 Gb(Abramov) 0.2340331E-01 Vb(Abramov) -0.2141067E-01 Hb(Abramov) 0.1992635E-02 Ex_ueg -0.5633748E-02 Ec_ueg -0.1129646E-02 Delta_ex -0.6394656E-02 Delta_ec 0.1764005E-02 Delta_et -0.1568459E-01 Pxc 0.4987179E+01 Qxc -0.3625077E+01 3,+1 115 3 -1 -0.097967 -1.566410 3.096583 Rho 0.9480324E-01 |GRAD(Rho)| 0.2200905E-14 GRAD(Rho)x 0.2004263E-14 GRAD(Rho)y -0.9023747E-15 GRAD(Rho)z 0.1123864E-15 Laplacian 0.3966660E+00 (-1/4)Del**2(Rho)) -0.9916651E-01 Diamond 0.4634440E+00 Metallicity 0.3424208E+01 Ellipticity 0.2790308E-01 Gb(Abramov) 0.1227055E+00 Vb(Abramov) -0.1462444E+00 Hb(Abramov) -0.2353895E-01 Ex_ueg -0.3192635E-01 Ec_ueg -0.5011341E-02 Delta_ex -0.3819658E-01 Delta_ec 0.1121964E-01 Delta_et -0.1379099E+00 Pxc 0.6370820E+01 Qxc -0.3404439E+01 3,-1 116 3 -1 0.207145 -0.574738 0.189305 Rho 0.1840598E+00 |GRAD(Rho)| 0.5021363E-12 GRAD(Rho)x -0.1243090E-12 GRAD(Rho)y 0.4384703E-12 GRAD(Rho)z -0.2107888E-12 Laplacian 0.5450595E+00 (-1/4)Del**2(Rho)) -0.1362649E+00 Diamond 0.1571114E+01 Metallicity 0.7529520E+01 Ellipticity 0.2130771E-01 Gb(Abramov) 0.2618448E+00 Vb(Abramov) -0.3874247E+00 Hb(Abramov) -0.1255799E+00 Ex_ueg -0.7732682E-01 Ec_ueg -0.1065843E-01 Delta_ex -0.6279987E-01 Delta_ec 0.1527265E-01 Delta_et -0.2149982E+00 Pxc 0.7254990E+01 Qxc -0.4111916E+01 3,-1 117 3 -1 1.564128 -2.386739 2.444845 Rho 0.2010722E+00 |GRAD(Rho)| 0.1064578E-13 GRAD(Rho)x -0.9866484E-14 GRAD(Rho)y -0.3841708E-14 GRAD(Rho)z 0.1107404E-14 Laplacian 0.7347286E+00 (-1/4)Del**2(Rho)) -0.1836822E+00 Diamond 0.2115695E+01 Metallicity 0.6472515E+01 Ellipticity 0.5404138E-01 Gb(Abramov) 0.3206023E+00 Vb(Abramov) -0.4575225E+00 Hb(Abramov) -0.1369202E+00 Ex_ueg -0.8700039E-01 Ec_ueg -0.1178980E-01 Delta_ex -0.8490432E-01 Delta_ec 0.1725610E-01 Delta_et -0.2372966E+00 Pxc 0.7379292E+01 Qxc -0.4920250E+01 3,-1 118 3 -1 2.191401 -2.576418 0.833910 Rho 0.4449814E-01 |GRAD(Rho)| 0.2918576E-14 GRAD(Rho)x -0.9049229E-15 GRAD(Rho)y -0.2119765E-14 GRAD(Rho)z 0.1790475E-14 Laplacian 0.1737007E+00 (-1/4)Del**2(Rho)) -0.4342519E-01 Diamond 0.7810835E-01 Metallicity 0.2216739E+01 Ellipticity 0.4736686E-01 Gb(Abramov) 0.4499384E-01 Vb(Abramov) -0.4656250E-01 Hb(Abramov) -0.1568656E-02 Ex_ueg -0.1164593E-01 Ec_ueg -0.2113088E-02 Delta_ex -0.1403493E-01 Delta_ec 0.5446084E-02 Delta_et -0.5574170E-01 Pxc 0.5511334E+01 Qxc -0.2577068E+01 3,-1 119 3 -1 1.432903 -3.126091 -0.377338 Rho 0.1030346E+00 |GRAD(Rho)| 0.1132024E-15 GRAD(Rho)x 0.6909756E-16 GRAD(Rho)y -0.8959576E-16 GRAD(Rho)z 0.3592267E-17 Laplacian 0.3976752E+00 (-1/4)Del**2(Rho)) -0.9941880E-01 Diamond 0.5194272E+00 Metallicity 0.3923947E+01 Ellipticity 0.2605425E-01 Gb(Abramov) 0.1312982E+00 Vb(Abramov) -0.1631776E+00 Hb(Abramov) -0.3187941E-01 Ex_ueg -0.3567488E-01 Ec_ueg -0.5509241E-02 Delta_ex -0.3913543E-01 Delta_ec 0.1121174E-01 Delta_et -0.1403456E+00 Pxc 0.6475461E+01 Qxc -0.3490576E+01 3,-1 120 3 -1 -1.294882 -4.425698 0.433271 Rho 0.2376142E+00 |GRAD(Rho)| 0.2378596E-10 GRAD(Rho)x -0.1057067E-10 GRAD(Rho)y -0.2116082E-10 GRAD(Rho)z -0.2500471E-11 Laplacian 0.8449685E+00 (-1/4)Del**2(Rho)) -0.2112421E+00 Diamond 0.2963503E+01 Metallicity 0.7434068E+01 Ellipticity 0.3454289E-02 Gb(Abramov) 0.4025594E+00 Vb(Abramov) -0.5938768E+00 Hb(Abramov) -0.1913173E+00 Ex_ueg -0.1086963E+00 Ec_ueg -0.1427434E-01 Delta_ex -0.1018818E+00 Delta_ec 0.1882542E-01 Delta_et -0.2611268E+00 Pxc 0.7614803E+01 Qxc -0.5411925E+01 3,-1 121 3 -1 1.015928 -2.378046 3.835280 Rho 0.2348787E+00 |GRAD(Rho)| 0.4787330E-14 GRAD(Rho)x -0.6615531E-15 GRAD(Rho)y 0.2249205E-14 GRAD(Rho)z -0.4173962E-14 Laplacian 0.8363258E+00 (-1/4)Del**2(Rho)) -0.2090814E+00 Diamond 0.2895775E+01 Metallicity 0.7367336E+01 Ellipticity 0.8821022E-02 Gb(Abramov) 0.3961165E+00 Vb(Abramov) -0.5831516E+00 Hb(Abramov) -0.1870351E+00 Ex_ueg -0.1070311E+00 Ec_ueg -0.1408581E-01 Delta_ex -0.1005534E+00 Delta_ec 0.1872732E-01 Delta_et -0.2597763E+00 Pxc 0.7598503E+01 Qxc -0.5369342E+01 3,-1 122 3 -1 2.199022 -2.319335 -1.315740 Rho 0.2357931E+00 |GRAD(Rho)| 0.1846067E-13 GRAD(Rho)x 0.1444557E-14 GRAD(Rho)y -0.2494532E-14 GRAD(Rho)z 0.1823422E-13 Laplacian 0.8725865E+00 (-1/4)Del**2(Rho)) -0.2181466E+00 Diamond 0.3018826E+01 Metallicity 0.7107055E+01 Ellipticity 0.1970538E-01 Gb(Abramov) 0.4038278E+00 Vb(Abramov) -0.5895089E+00 Hb(Abramov) -0.1856811E+00 Ex_ueg -0.1075870E+00 Ec_ueg -0.1414878E-01 Delta_ex -0.1049285E+00 Delta_ec 0.1935496E-01 Delta_et -0.2678319E+00 Pxc 0.7603974E+01 Qxc -0.5421270E+01 3,-1 123 3 -1 -4.136642 -1.071813 -0.300228 Rho 0.2422096E+00 |GRAD(Rho)| 0.5335860E-14 GRAD(Rho)x -0.8399314E-15 GRAD(Rho)y -0.5268193E-14 GRAD(Rho)z 0.1098534E-15 Laplacian 0.8975450E+00 (-1/4)Del**2(Rho)) -0.2243862E+00 Diamond 0.3193710E+01 Metallicity 0.7225633E+01 Ellipticity 0.2855657E-01 Gb(Abramov) 0.4198129E+00 Vb(Abramov) -0.6152396E+00 Hb(Abramov) -0.1954267E+00 Ex_ueg -0.1115082E+00 Ec_ueg -0.1459199E-01 Delta_ex -0.1086183E+00 Delta_ec 0.1962469E-01 Delta_et -0.2712526E+00 Pxc 0.7641741E+01 Qxc -0.5534777E+01 3,-1 124 3 -1 -2.812347 -0.145203 2.397957 Rho 0.1878901E+00 |GRAD(Rho)| 0.4517354E-11 GRAD(Rho)x -0.3109287E-11 GRAD(Rho)y -0.1743823E-11 GRAD(Rho)z -0.2774508E-11 Laplacian 0.6939026E+00 (-1/4)Del**2(Rho)) -0.1734756E+00 Diamond 0.1839443E+01 Metallicity 0.6120981E+01 Ellipticity 0.5282012E-01 Gb(Abramov) 0.2926239E+00 Vb(Abramov) -0.4117722E+00 Hb(Abramov) -0.1191483E+00 Ex_ueg -0.7947981E-01 Ec_ueg -0.1091173E-01 Delta_ex -0.7879893E-01 Delta_ec 0.1656783E-01 Delta_et -0.2263648E+00 Pxc 0.7283886E+01 Qxc -0.4756142E+01 3,-1 125 3 -1 -2.560740 0.300414 3.813872 Rho 0.2357251E+00 |GRAD(Rho)| 0.2192909E-10 GRAD(Rho)x -0.9801625E-11 GRAD(Rho)y 0.1735631E-11 GRAD(Rho)z 0.1953973E-10 Laplacian 0.8303841E+00 (-1/4)Del**2(Rho)) -0.2075960E+00 Diamond 0.2894198E+01 Metallicity 0.7464668E+01 Ellipticity 0.5985231E-02 Gb(Abramov) 0.3966699E+00 Vb(Abramov) -0.5857438E+00 Hb(Abramov) -0.1890739E+00 Ex_ueg -0.1075456E+00 Ec_ueg -0.1414410E-01 Delta_ex -0.9996810E-01 Delta_ec 0.1863821E-01 Delta_et -0.2588517E+00 Pxc 0.7603568E+01 Qxc -0.5363611E+01 3,-1 126 3 -1 -2.398800 -0.108071 1.172454 Rho 0.2611367E-01 |GRAD(Rho)| 0.4023598E-16 GRAD(Rho)x -0.3798504E-16 GRAD(Rho)y -0.8858579E-17 GRAD(Rho)z -0.9879094E-17 Laplacian 0.1097084E+00 (-1/4)Del**2(Rho)) -0.2742709E-01 Diamond 0.1850001E-01 Metallicity 0.1443732E+01 Ellipticity 0.1598732E+02 Gb(Abramov) 0.2488429E-01 Vb(Abramov) -0.2234149E-01 Hb(Abramov) 0.2542801E-02 Ex_ueg -0.5721926E-02 Ec_ueg -0.1144948E-02 Delta_ex -0.7237743E-02 Delta_ec 0.2458839E-02 Delta_et -0.2181674E-01 Pxc 0.4997544E+01 Qxc -0.2943562E+01 3,-1 127 3 -1 0.057517 -0.032125 -0.695613 Rho 0.2342750E+00 |GRAD(Rho)| 0.2465003E-16 GRAD(Rho)x 0.1852699E-16 GRAD(Rho)y 0.7684342E-18 GRAD(Rho)z 0.1624143E-16 Laplacian 0.1114379E+01 (-1/4)Del**2(Rho)) -0.2785947E+00 Diamond 0.3929073E+01 Metallicity 0.5505416E+01 Ellipticity 0.3615615E-02 Gb(Abramov) 0.4413597E+00 Vb(Abramov) -0.6041247E+00 Hb(Abramov) -0.1627650E+00 Ex_ueg -0.1066644E+00 Ec_ueg -0.1404425E-01 Delta_ex -0.1343480E+00 Delta_ec 0.2578180E-01 Delta_et -0.3610341E+00 Pxc 0.7594878E+01 Qxc -0.5210962E+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 49 47 109 50 120 107 55 61 53 89 62 54 71 125 67 76 124 69 111 90 122 118 119 59 64 105 104 83 58 86 73 98 72 85 70 93 46 95 94 123 78 121 113 115 117 52 81 108 92 91 65 116 97 100 110 127 101 126 99 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 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 35 36 2.584155 1.867780 1.804386 1.852669 1.720422 1.728119 2.334078 1.739873 1.975649 1.738706 2.036058 2.218776 2.582075 1.724283 1.831243 2.041863 1.813784 2.166663 2.290762 1.989076 1.723084 2.403753 2.048071 1.732048 2.502563 2.015013 1.842554 2.116094 1.827988 1.728086 2.566006 1.863299 1.856865 1.797339 2.297094 1.738083 1.975592 2.025156 2.259683 1.740546 2.520631 1.725422 1.857040 2.072162 1.788352 2.142989 2.509681 1.861890 1.727510 1.810693 1.850893 1.601820 3.094836 3.071362 3.036810 1.488414 1.607905 2.568339 1.600562 2.585470 1.867960 1.804797 1.853185 1.720442 1.728175 2.335098 1.739890 1.975882 1.738721 2.036929 2.219415 2.583004 1.724303 1.831763 2.042316 1.814320 2.167820 2.291916 1.989434 1.723110 2.404364 2.049073 1.732056 2.503438 2.015329 1.843008 2.116987 1.828448 1.728093 2.567227 1.863450 1.857328 1.797625 2.298156 1.738088 1.975823 2.025992 2.260267 1.740563 2.521513 1.725438 1.857566 2.072666 1.788766 2.143996 2.510797 1.862072 1.727515 1.811040 1.851345 1.601843 3.146439 3.109578 3.090622 1.488416 1.607934 2.571257 1.600574 29 23 25 25 21 23 27 22 24 21 24 25 29 23 23 25 23 26 27 23 21 27 25 21 29 25 25 27 23 21 29 22 24 23 27 20 23 27 29 21 29 20 24 25 24 25 29 23 20 23 24 22 33 33 33 21 25 29 21 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 W 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 P O O O O O 2.3918 -0.6712 2.3893 2.3118 2.2208 2.4602 2.5223 -0.7605 -0.7554 2.3742 2.2860 2.5323 -1.0577 -0.8363 -1.0756 -1.0643 -0.7340 -0.9748 -0.6904 -0.9228 -0.6908 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0.0304 0.0314 0.0354 0.0000 0.0000 14.0278 0.0000 0.0000 14.0285 14.0272 0.0000 0.0000 14.0277 0.0000 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 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 W 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 P O O O O O 3.131484 -0.939646 2.485055 3.153953 3.133072 2.494077 2.465060 -0.789139 -0.778446 2.484338 3.155042 2.469671 -1.149005 -0.926610 -1.044834 -1.065362 -0.786811 -1.067906 -0.957680 -1.085542 -0.958582 -1.172249 -0.790634 -1.108301 -0.960152 -0.801650 -1.033810 -0.924828 -1.090764 -0.773930 -0.889059 -0.924084 -1.123825 -0.918964 -1.073406 1.967715 -0.802009 -0.954767 -1.163088 -0.935467 -0.948914 2.355072 -0.694825 1.952912 2.362622 2.357495 1.954722 1.947400 -0.665000 -0.647637 1.968167 2.370419 1.957900 -0.950133 -0.830828 -0.785506 -0.823869 -0.674821 -0.813525 -0.702077 -0.828797 -0.711686 -0.917800 -0.683248 -0.845756 -0.708022 -0.688205 -0.804942 -0.686198 -0.886302 -0.642243 -0.722586 -0.737269 -0.887637 -0.734972 -0.858567 1.570301 -0.679768 -0.791535 -0.930506 -0.773397 -0.689356 2.393067 -0.670411 2.038680 2.434748 2.443162 2.039332 2.044187 -0.633323 -0.628363 2.051153 2.437547 2.049129 -0.939903 -0.796016 -0.814508 -0.861028 -0.684491 -0.922953 -0.667981 -0.915964 -0.680426 -0.990614 -0.688690 -0.956216 -0.814343 -0.669616 -0.884957 -0.693291 -0.929172 -0.625965 -0.745574 -0.791556 -0.894222 -0.784714 -0.902829 1.579640 -0.653155 -0.811396 -0.989457 -0.820927 -0.648583 1.48302268 -2.83164352 -11.43344558 11.87186756 -9.44493922 -4.69799797 -3.20809459 -8.82841552 -1.23734221 18.27335474 -290.8395 316.2280 -79.3228 -285.9797 -11.5963 -351.5103 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 Apr20-2024 20:55:50 Nodes: 1 Procs: 1 0 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Apr20-2024 20:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 20:55:52 Nodes: 1 Procs: 1 Apr20-2024 20:55:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 20:55:55 Nodes: 1 Procs: 1 Apr20-2024 20:55:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 20:55:56 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.18300093 -12.62570684 -12.46490556 -12.81194391 -12.85715347 -12.87480940 -12.88507093 -12.89908308 -12.90423998 -12.90958234 -12.91179080 -12.91350306 -12.91402038 -12.91479314 -12.91543344 -12.91582525 -12.91610687 -12.91689825 -12.91707470 -12.91722095 -12.91743692 -12.91745542 -12.91751789 -12.91754737 -12.91760642 -12.91766398 -12.91772628 -12.91775278 -12.91776916 -12.91776640 GEOMETRY CONVERGED