ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:25:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:25:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.65 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 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:25:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.77 0.01 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 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 13:25:57 Nodes: 1 Procs: 1 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:25:58 Hydrogen (TZP) 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 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 13:25:57 Nodes: 1 Procs: 1 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Mar28-2024 13:25:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:26:01 Hydrogen (TZP) 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) 0.44 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 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 13:25:57 Nodes: 1 Procs: 1 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Mar28-2024 13:25:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar28-2024 13:26:01 Nodes: 1 Procs: 1 Mar28-2024 13:26:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 13:26:02 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2005.7151609999978 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Mar28-2024 13:25:58 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar28-2024 13:26:01 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar28-2024 13:25:59 1 1 Tungsten TZP 4d t21.P ADF 2019 Mar28-2024 13:25:56 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar28-2024 13:25:56 1 1 Hydrogen TZP 1 1 -12.59277442 0.32389338 0.00100000 F 0.07235537 0.00066667 F 0.32389338 0.07235537 0.23244689 0.01000000 F 0.05583553 0.00666667 F Cartesian 2005.7151609999978 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-56.400370 0.000000 0.878644 11.675647 0.670887 0.128822 2.331798 0.581513 0.560221 3.281002 3.787902 7.731737 3.154919 1.155702 5.810879 5.645974 1.797596 2.168054 7.875832 24.256987 13.034974 11.922126 8.063790 5.381993 6.123476 3.695677 18.708846 0.983243 5.098051 1.907387 2.329650 25.923843 2.466206 12.610198 7.931107 12.363738 2.202116 3.280593 11.392266 36.633601 1.452629 6.115739 6.185630 39.522920 31.900128 3.724871 9.821916 38.008545 58.040496 30.180110 14.107337 31.707926 260.475654 42.824248 154.357403 173.220203 32.205550 65.384477 280.049176 282.565359 108.911059 307.097659 228.548066 64.806897 110.874241 85.505552 86.955967 39.258766 37.538941 42.537848 27.037384 38.555738 153.266742 68.506528 45.154827 77.881025 9.267792 64.947902 83.525535 14.207801 63.794837 107.809159 188.331242 124.632985 242.979422 63.339612 110.923391 138.243159 335.728791 1185.924616 220.320040 134.464030 174.577287 50.243243 920.792346 558.312946 203.752168 91.727182 508.114600 4150.058293 3234.091195 2486.121394 174.737795 108.823815 2369.319583 1848.795609 1073.458372 364.563557 179.850235 411.703819 193.623893 424.218254 259.791406 236.997504 278.766802 62.849182 118.126175 59.290127 24.334347 13.382838 300.552359 517.839172 700.429062 -105.919 192.215 0.175 0.083 0.135 54.488 0.01141479 8.163898 1.000000 298.150000 52143.8511 54553.8348 74796.8948 1 NOSYM 298.15 48.666 40.583 192.933 282.182 0.889 0.889 109.713 111.490 2.981 2.981 172.396 178.357 2005.7151609999978 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.994 -7.962 -7.912 -7.887 -7.836 -7.727 -7.645 -7.312 -7.000 -6.908 -5.119 -4.729 -4.368 -4.242 -4.029 -3.990 -3.907 -3.899 -3.580 -3.524 A A A A A A A A A A A A A A A A A A A A 0.00000000055471 0.00047535162080 0.00029946239100 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 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 74 74 15 1 1 0.667684 -2.811926 2.172244 3.461970 0.586078 0.371106 -3.037500 -3.316525 -0.458402 1.940661 1.554091 -3.911504 2.744166 4.941491 2.227828 -0.102143 -0.914750 0.619229 -1.319427 0.962095 1.925845 -0.401248 1.352488 -0.465938 1.227424 1.093341 1.451683 0.347359 0.821409 4.397629 -2.357535 -0.580775 -1.099398 2.156594 -3.167856 -2.124688 1.112777 -0.573899 -2.151281 5.098074 0.486007 -0.110164 2.758526 -1.010217 -0.162298 -1.958411 3.666354 0.879425 1.384131 -1.300987 3.055988 0.735852 3.772724 0.611747 -0.954080 5.282121 -1.151575 2.553975 1.430040 -1.198673 -3.182750 -1.363854 1.412307 -0.410834 -2.744615 -1.144264 -3.514911 0.846039 -3.247215 -0.730930 0.919801 -3.182665 2.253926 2.436091 3.395209 1.615745 -3.164194 0.660768 -2.233621 2.759871 -1.629184 3.515412 0.298712 2.237008 2.992105 0.141376 4.931169 3.520010 2.659597 0.870274 -1.077843 -3.077245 1.645556 0.453400 3.097552 -2.070320 1.000481 -4.120922 3.217973 -0.779283 3.671586 -0.605660 -2.106945 -2.026590 0.228854 1.145143 1.359810 -2.401276 2.157918 3.387508 1.788222 2.010496 0.461617 3.568324 1.272863 -2.117076 -1.084336 -2.210799 0.960190 -2.133170 -0.233945 0.645213 0.966167 -2.439804 4.496169 1.082031 0.305417 0.799858 5.377121 1 3 -3 0.667684 -2.811926 2.172244 Rho 0.1240650E+06 3,-3 2 3 -3 3.461970 0.586078 0.371106 Rho 0.1240647E+06 3,-3 3 3 -3 -3.037500 -3.316525 -0.458402 Rho 0.3193848E+03 3,-3 4 3 -3 1.940661 1.554091 -3.911504 Rho 0.3194496E+03 3,-3 5 3 -3 2.744166 4.941491 2.227828 Rho 0.3194457E+03 3,-3 6 3 -3 -0.102143 -0.914750 0.619229 Rho 0.3187991E+03 3,-3 7 3 -3 -1.319427 0.962095 1.925845 Rho 0.3190795E+03 3,-3 8 3 -3 -0.401248 1.352488 -0.465938 Rho 0.3187747E+03 3,-3 9 3 -3 1.227424 1.093341 1.451683 Rho 0.3187821E+03 3,-3 10 3 -3 0.347359 0.821409 4.397629 Rho 0.3187608E+03 3,-3 11 3 -3 -2.357535 -0.580775 -1.099398 Rho 0.3187824E+03 3,-3 12 3 -3 2.156594 -3.167856 -2.124688 Rho 0.3194236E+03 3,-3 13 3 -3 1.112777 -0.573899 -2.151281 Rho 0.3188599E+03 3,-3 14 3 -3 5.098074 0.486007 -0.110164 Rho 0.3195962E+03 3,-3 15 3 -3 2.758526 -1.010217 -0.162298 Rho 0.3190606E+03 3,-3 16 3 -3 -1.958411 3.666354 0.879425 Rho 0.3187583E+03 3,-3 17 3 -3 1.384131 -1.300987 3.055988 Rho 0.3188702E+03 3,-3 18 3 -3 0.735852 3.772724 0.611747 Rho 0.3187938E+03 3,-3 19 3 -3 -0.954080 5.282121 -1.151575 Rho 0.3194990E+03 3,-3 20 3 -3 2.553975 1.430040 -1.198673 Rho 0.3189568E+03 3,-3 21 3 -3 -3.182750 -1.363854 1.412307 Rho 0.3194148E+03 3,-3 22 3 -3 -0.410834 -2.744615 -1.144264 Rho 0.3191535E+03 3,-3 23 3 -3 -3.514911 0.846039 -3.247215 Rho 0.3194382E+03 3,-3 24 3 -3 -0.730930 0.919801 -3.182665 Rho 0.3190650E+03 3,-3 25 3 -3 2.253926 2.436091 3.395209 Rho 0.3189879E+03 3,-3 26 3 -3 1.615745 -3.164194 0.660768 Rho 0.3191382E+03 3,-3 27 3 -3 -2.233621 2.759871 -1.629184 Rho 0.3189855E+03 3,-3 28 3 -3 3.515412 0.298712 2.237008 Rho 0.3190803E+03 3,-3 29 3 -3 2.992105 0.141376 4.931169 Rho 0.3195034E+03 3,-3 30 3 -3 3.520010 2.659597 0.870274 Rho 0.3191464E+03 3,-3 31 3 -3 -1.077843 -3.077245 1.645556 Rho 0.3190765E+03 3,-3 32 3 -3 0.453400 3.097552 -2.070320 Rho 0.3189957E+03 3,-3 33 3 -3 1.000481 -4.120922 3.217973 Rho 0.3195932E+03 3,-3 34 3 -3 -0.779283 3.671586 -0.605660 Rho 0.4361414E+07 3,-3 35 3 -3 -2.106945 -2.026590 0.228854 Rho 0.4361414E+07 3,-3 36 3 -3 1.145143 1.359810 -2.401276 Rho 0.4361414E+07 3,-3 37 3 -3 2.157918 3.387508 1.788222 Rho 0.4361415E+07 3,-3 38 3 -3 2.010496 0.461617 3.568324 Rho 0.4361414E+07 3,-3 39 3 -3 1.272863 -2.117076 -1.084336 Rho 0.4361414E+07 3,-3 40 3 -3 -2.210799 0.960190 -2.133170 Rho 0.4361415E+07 3,-3 41 3 -3 -0.233945 0.645213 0.966167 Rho 0.2439651E+04 3,-3 42 3 -3 -2.439804 4.496169 1.082031 Rho 0.4518364E+00 3,-3 43 3 -3 0.305417 0.799858 5.377121 Rho 0.4511571E+00 3,-3 44 3 +3 1.249631 0.201381 -0.345782 Rho 0.4274671E-02 |GRAD(Rho)| 0.1101503E-11 GRAD(Rho)x -0.1303414E-12 GRAD(Rho)y 0.9432842E-12 GRAD(Rho)z 0.5536553E-12 Laplacian 0.1749780E-01 (-1/4)Del**2(Rho)) -0.4374449E-02 Diamond 0.1081558E-03 Metallicity 0.4434053E+00 Ellipticity -0.7957701E-01 Gb(Abramov) 0.3239575E-02 Vb(Abramov) -0.2104701E-02 Hb(Abramov) 0.1134874E-02 Ex_ueg -0.5123758E-03 Ec_ueg -0.1158337E-03 Delta_ex -0.5898468E-03 Delta_ec 0.9657041E-04 Delta_et -0.6866521E-03 Pxc 0.4423374E+01 Qxc -0.6107945E+01 3,+3 45 3 +1 -1.337845 1.936554 -1.097974 Rho 0.2806982E-01 |GRAD(Rho)| 0.1780282E-15 GRAD(Rho)x -0.1343795E-15 GRAD(Rho)y 0.9958714E-17 GRAD(Rho)z -0.1163488E-15 Laplacian 0.1115965E+00 (-1/4)Del**2(Rho)) -0.2789913E-01 Diamond 0.1760622E-01 Metallicity 0.1600892E+01 Ellipticity -0.5556640E+01 Gb(Abramov) 0.2604334E-01 Vb(Abramov) -0.2418754E-01 Hb(Abramov) 0.1855797E-02 Ex_ueg -0.6300446E-02 Ec_ueg -0.1244483E-02 Delta_ex -0.7204859E-02 Delta_ec 0.1974539E-02 Delta_et -0.1791384E-01 Pxc 0.5062701E+01 Qxc -0.3648881E+01 3,+1 46 3 +1 -1.233462 2.286927 0.864260 Rho 0.6914432E-02 |GRAD(Rho)| 0.1591103E-16 GRAD(Rho)x -0.1530037E-16 GRAD(Rho)y -0.2840328E-17 GRAD(Rho)z -0.3315444E-17 Laplacian 0.2960157E-01 (-1/4)Del**2(Rho)) -0.7400392E-02 Diamond 0.7665878E-03 Metallicity 0.5841970E+00 Ellipticity -0.1558097E+01 Gb(Abramov) 0.5654142E-02 Vb(Abramov) -0.3907893E-02 Hb(Abramov) 0.1746249E-02 Ex_ueg -0.9728826E-03 Ec_ueg -0.2302066E-03 Delta_ex -0.1387580E-02 Delta_ec 0.6079538E-03 Delta_et -0.3762614E-02 Pxc 0.4226127E+01 Qxc -0.2282378E+01 3,+1 47 3 -1 -1.588687 2.335754 1.353555 Rho 0.8318789E-02 |GRAD(Rho)| 0.5982492E-15 GRAD(Rho)x 0.3950832E-15 GRAD(Rho)y -0.3420566E-15 GRAD(Rho)z -0.2912193E-15 Laplacian 0.3503052E-01 (-1/4)Del**2(Rho)) -0.8757630E-02 Diamond 0.2237623E-02 Metallicity 0.6718414E+00 Ellipticity 0.2085727E+00 Gb(Abramov) 0.6819043E-02 Vb(Abramov) -0.4880456E-02 Hb(Abramov) 0.1938587E-02 Ex_ueg -0.1244893E-02 Ec_ueg -0.2924156E-03 Delta_ex -0.2218876E-02 Delta_ec 0.1621203E-02 Delta_et -0.1006061E-01 Pxc 0.4257272E+01 Qxc -0.1368660E+01 3,-1 48 3 -1 -1.536000 3.167089 -1.143412 Rho 0.1239521E+00 |GRAD(Rho)| 0.7490267E-15 GRAD(Rho)x 0.5944003E-15 GRAD(Rho)y 0.3318675E-15 GRAD(Rho)z 0.3123993E-15 Laplacian 0.4791105E+00 (-1/4)Del**2(Rho)) -0.1197776E+00 Diamond 0.7846110E+00 Metallicity 0.4432007E+01 Ellipticity 0.1299094E-01 Gb(Abramov) 0.1683276E+00 Vb(Abramov) -0.2168776E+00 Hb(Abramov) -0.4855000E-01 Ex_ueg -0.4564467E-01 Ec_ueg -0.6797573E-02 Delta_ex -0.4928571E-01 Delta_ec 0.1301782E-01 Delta_et -0.1687524E+00 Pxc 0.6714849E+01 Qxc -0.3786020E+01 3,-1 49 3 -1 -1.207325 -2.385574 -0.478924 Rho 0.6002402E-01 |GRAD(Rho)| 0.2590119E-15 GRAD(Rho)x -0.2014803E-15 GRAD(Rho)y 0.8790000E-16 GRAD(Rho)z 0.1369906E-15 Laplacian 0.2348613E+00 (-1/4)Del**2(Rho)) -0.5871532E-01 Diamond 0.1533014E+00 Metallicity 0.2699874E+01 Ellipticity 0.2578427E-01 Gb(Abramov) 0.6556421E-01 Vb(Abramov) -0.7241310E-01 Hb(Abramov) -0.6848891E-02 Ex_ueg -0.1735742E-01 Ec_ueg -0.2976028E-02 Delta_ex -0.2027109E-01 Delta_ec 0.7028694E-02 Delta_et -0.7770045E-01 Pxc 0.5832411E+01 Qxc -0.2884047E+01 3,-1 50 3 +1 -0.281976 -2.009073 1.286936 Rho 0.2580506E-01 |GRAD(Rho)| 0.1886476E-14 GRAD(Rho)x -0.1508188E-14 GRAD(Rho)y 0.1122918E-14 GRAD(Rho)z 0.1523713E-15 Laplacian 0.1014220E+00 (-1/4)Del**2(Rho)) -0.2535551E-01 Diamond 0.1282455E-01 Metallicity 0.1531049E+01 Ellipticity -0.2755611E+01 Gb(Abramov) 0.2337376E-01 Vb(Abramov) -0.2139201E-01 Hb(Abramov) 0.1981750E-02 Ex_ueg -0.5631942E-02 Ec_ueg -0.1129333E-02 Delta_ex -0.6254141E-02 Delta_ec 0.1529227E-02 Delta_et -0.1364369E-01 Pxc 0.4986966E+01 Qxc -0.4089739E+01 3,+1 51 3 +1 -0.564887 -1.833641 -0.176315 Rho 0.2614970E-01 |GRAD(Rho)| 0.8850438E-16 GRAD(Rho)x 0.8647892E-18 GRAD(Rho)y -0.4105057E-16 GRAD(Rho)z 0.7840362E-16 Laplacian 0.9996011E-01 (-1/4)Del**2(Rho)) -0.2499003E-01 Diamond 0.1232519E-01 Metallicity 0.1588172E+01 Ellipticity -0.2539235E+01 Gb(Abramov) 0.2327476E-01 Vb(Abramov) -0.2155950E-01 Hb(Abramov) 0.1715266E-02 Ex_ueg -0.5732454E-02 Ec_ueg -0.1146772E-02 Delta_ex -0.6130236E-02 Delta_ec 0.1407080E-02 Delta_et -0.1261506E-01 Pxc 0.4998774E+01 Qxc -0.4356707E+01 3,+1 52 3 +1 -0.438740 1.160183 -1.803147 Rho 0.2202477E-01 |GRAD(Rho)| 0.6982981E-15 GRAD(Rho)x -0.5242717E-15 GRAD(Rho)y 0.4111378E-15 GRAD(Rho)z 0.2091056E-15 Laplacian 0.7873139E-01 (-1/4)Del**2(Rho)) -0.1968285E-01 Diamond 0.7595181E-02 Metallicity 0.1514669E+01 Ellipticity -0.2559500E+01 Gb(Abramov) 0.1809073E-01 Vb(Abramov) -0.1649861E-01 Hb(Abramov) 0.1592117E-02 Ex_ueg -0.4559672E-02 Ec_ueg -0.9401153E-03 Delta_ex -0.4598776E-02 Delta_ec 0.1093874E-02 Delta_et -0.9434756E-02 Pxc 0.4850120E+01 Qxc -0.4204118E+01 3,+1 53 3 +1 0.361737 -0.099756 -0.775011 Rho 0.7876073E-02 |GRAD(Rho)| 0.6213958E-15 GRAD(Rho)x 0.3179613E-15 GRAD(Rho)y -0.3401456E-15 GRAD(Rho)z 0.4115025E-15 Laplacian 0.3261566E-01 (-1/4)Del**2(Rho)) -0.8153914E-02 Diamond 0.7871338E-03 Metallicity 0.6587237E+00 Ellipticity -0.1368038E+01 Gb(Abramov) 0.6331139E-02 Vb(Abramov) -0.4508364E-02 Hb(Abramov) 0.1822775E-02 Ex_ueg -0.1157350E-02 Ec_ueg -0.2727069E-03 Delta_ex -0.1463833E-02 Delta_ec 0.4705481E-03 Delta_et -0.3134411E-02 Pxc 0.4243933E+01 Qxc -0.3110910E+01 3,+1 54 3 -1 -0.176418 0.017866 0.824405 Rho 0.1830221E+00 |GRAD(Rho)| 0.5775982E-13 GRAD(Rho)x 0.1163383E-14 GRAD(Rho)y 0.5632364E-13 GRAD(Rho)z 0.1274720E-13 Laplacian 0.5398151E+00 (-1/4)Del**2(Rho)) -0.1349538E+00 Diamond 0.1548654E+01 Metallicity 0.7531368E+01 Ellipticity 0.1686434E-01 Gb(Abramov) 0.2593669E+00 Vb(Abramov) -0.3837801E+00 Hb(Abramov) -0.1244132E+00 Ex_ueg -0.7674610E-01 Ec_ueg -0.1058995E-01 Delta_ex -0.6213392E-01 Delta_ec 0.1519027E-01 Delta_et -0.2137791E+00 Pxc 0.7247067E+01 Qxc -0.4090377E+01 3,-1 55 3 +1 0.779981 -0.452904 1.916691 Rho 0.9866834E-02 |GRAD(Rho)| 0.1800073E-16 GRAD(Rho)x -0.5919920E-17 GRAD(Rho)y -0.1306800E-16 GRAD(Rho)z -0.1087236E-16 Laplacian 0.4233128E-01 (-1/4)Del**2(Rho)) -0.1058282E-01 Diamond 0.1448628E-02 Metallicity 0.7388928E+00 Ellipticity -0.1455969E+01 Gb(Abramov) 0.8358475E-02 Vb(Abramov) -0.6134130E-02 Hb(Abramov) 0.2224345E-02 Ex_ueg -0.1562987E-02 Ec_ueg -0.3620124E-03 Delta_ex -0.2033586E-02 Delta_ec 0.6507322E-03 Delta_et -0.4564266E-02 Pxc 0.4317497E+01 Qxc -0.3125074E+01 3,+1 56 3 +1 -1.849220 -0.409195 1.272082 Rho 0.8368868E-02 |GRAD(Rho)| 0.1876413E-16 GRAD(Rho)x 0.9161239E-17 GRAD(Rho)y -0.1521199E-16 GRAD(Rho)z -0.6062975E-17 Laplacian 0.3084547E-01 (-1/4)Del**2(Rho)) -0.7711366E-02 Diamond 0.1075178E-02 Metallicity 0.7706662E+00 Ellipticity -0.2343581E+01 Gb(Abramov) 0.6131392E-02 Vb(Abramov) -0.4551419E-02 Hb(Abramov) 0.1579974E-02 Ex_ueg -0.1254895E-02 Ec_ueg -0.2946505E-03 Delta_ex -0.1530202E-02 Delta_ec 0.6674600E-03 Delta_et -0.4338991E-02 Pxc 0.4258926E+01 Qxc -0.2292575E+01 3,+1 57 3 +1 0.086803 0.807280 2.862121 Rho 0.6853840E-02 |GRAD(Rho)| 0.1373396E-16 GRAD(Rho)x -0.3722710E-17 GRAD(Rho)y 0.1027160E-17 GRAD(Rho)z -0.1317983E-16 Laplacian 0.2941449E-01 (-1/4)Del**2(Rho)) -0.7353623E-02 Diamond 0.7687543E-03 Metallicity 0.5793510E+00 Ellipticity -0.1582991E+01 Gb(Abramov) 0.5612470E-02 Vb(Abramov) -0.3871317E-02 Hb(Abramov) 0.1741153E-02 Ex_ueg -0.9615319E-03 Ec_ueg -0.2275432E-03 Delta_ex -0.1385812E-02 Delta_ec 0.6215617E-03 Delta_et -0.3827021E-02 Pxc 0.4225712E+01 Qxc -0.2229564E+01 3,+1 58 3 -1 0.568713 -1.478092 -0.207282 Rho 0.3786860E-01 |GRAD(Rho)| 0.4540312E-14 GRAD(Rho)x -0.4485331E-14 GRAD(Rho)y -0.2301003E-15 GRAD(Rho)z 0.6658001E-15 Laplacian 0.1440511E+00 (-1/4)Del**2(Rho)) -0.3601279E-01 Diamond 0.4789387E-01 Metallicity 0.2042813E+01 Ellipticity 0.1236255E+00 Gb(Abramov) 0.3626976E-01 Vb(Abramov) -0.3652672E-01 Hb(Abramov) -0.2569691E-03 Ex_ueg -0.9391986E-02 Ec_ueg -0.1756180E-02 Delta_ex -0.1092936E-01 Delta_ec 0.4060445E-02 Delta_et -0.3974148E-01 Pxc 0.5347963E+01 Qxc -0.2691664E+01 3,-1 59 3 +1 0.723235 -2.012519 0.635587 Rho 0.1953535E-01 |GRAD(Rho)| 0.1982984E-16 GRAD(Rho)x -0.1748599E-16 GRAD(Rho)y -0.9315101E-17 GRAD(Rho)z 0.8316319E-18 Laplacian 0.6992382E-01 (-1/4)Del**2(Rho)) -0.1748095E-01 Diamond 0.6115060E-02 Metallicity 0.1396444E+01 Ellipticity -0.2793350E+01 Gb(Abramov) 0.1572250E-01 Vb(Abramov) -0.1396404E-01 Hb(Abramov) 0.1758456E-02 Ex_ueg -0.3885797E-02 Ec_ueg -0.8177234E-03 Delta_ex -0.4013539E-02 Delta_ec 0.1078865E-02 Delta_et -0.8997533E-02 Pxc 0.4751970E+01 Qxc -0.3720149E+01 3,+1 60 3 -1 0.262914 -1.824341 1.389797 Rho 0.3082509E-01 |GRAD(Rho)| 0.5388036E-16 GRAD(Rho)x 0.1960145E-16 GRAD(Rho)y -0.4023878E-16 GRAD(Rho)z 0.2999529E-16 Laplacian 0.1220431E+00 (-1/4)Del**2(Rho)) -0.3051076E-01 Diamond 0.3141544E-01 Metallicity 0.1711094E+01 Ellipticity 0.1343551E+00 Gb(Abramov) 0.2904164E-01 Vb(Abramov) -0.2757252E-01 Hb(Abramov) 0.1469122E-02 Ex_ueg -0.7138234E-02 Ec_ueg -0.1386244E-02 Delta_ex -0.8860926E-02 Delta_ec 0.3554285E-02 Delta_et -0.3289531E-01 Pxc 0.5149334E+01 Qxc -0.2493026E+01 3,-1 61 3 +1 1.267982 1.225530 -0.201723 Rho 0.7817548E-02 |GRAD(Rho)| 0.9373879E-17 GRAD(Rho)x -0.2981020E-17 GRAD(Rho)y 0.3581206E-17 GRAD(Rho)z 0.8133763E-17 Laplacian 0.3213931E-01 (-1/4)Del**2(Rho)) -0.8034827E-02 Diamond 0.7674985E-03 Metallicity 0.6602285E+00 Ellipticity -0.1371961E+01 Gb(Abramov) 0.6240688E-02 Vb(Abramov) -0.4446549E-02 Hb(Abramov) 0.1794139E-02 Ex_ueg -0.1145898E-02 Ec_ueg -0.2701082E-03 Delta_ex -0.1439610E-02 Delta_ec 0.4633949E-03 Delta_et -0.3081004E-02 Pxc 0.4242365E+01 Qxc -0.3106660E+01 3,+1 62 3 +3 1.353396 2.283844 -0.184592 Rho 0.4109095E-02 |GRAD(Rho)| 0.4024296E-15 GRAD(Rho)x -0.1607830E-15 GRAD(Rho)y -0.2829834E-15 GRAD(Rho)z 0.2366830E-15 Laplacian 0.1688301E-01 (-1/4)Del**2(Rho)) -0.4220754E-02 Diamond 0.1714603E-03 Metallicity 0.4302691E+00 Ellipticity -0.4403298E+00 Gb(Abramov) 0.3116512E-02 Vb(Abramov) -0.2012271E-02 Hb(Abramov) 0.1104241E-02 Ex_ueg -0.4860863E-03 Ec_ueg -0.1087773E-03 Delta_ex -0.6506445E-03 Delta_ec 0.2494750E-03 Delta_et -0.1393180E-02 Pxc 0.4468636E+01 Qxc -0.2608055E+01 3,+3 63 3 +1 1.443314 -0.292996 0.498669 Rho 0.7576170E-02 |GRAD(Rho)| 0.1424247E-17 GRAD(Rho)x 0.6969129E-18 GRAD(Rho)y 0.1240971E-17 GRAD(Rho)z 0.5276254E-19 Laplacian 0.3135726E-01 (-1/4)Del**2(Rho)) -0.7839315E-02 Diamond 0.7377753E-03 Metallicity 0.6422310E+00 Ellipticity -0.1381668E+01 Gb(Abramov) 0.6065318E-02 Vb(Abramov) -0.4291322E-02 Hb(Abramov) 0.1773996E-02 Ex_ueg -0.1098967E-02 Ec_ueg -0.2594066E-03 Delta_ex -0.1404426E-02 Delta_ec 0.4713880E-03 Delta_et -0.3092817E-02 Pxc 0.4236465E+01 Qxc -0.2979342E+01 3,+1 64 3 -1 1.577338 0.775471 2.475712 Rho 0.5518249E-01 |GRAD(Rho)| 0.2081704E-15 GRAD(Rho)x 0.1027370E-15 GRAD(Rho)y -0.7320630E-16 GRAD(Rho)z 0.1655924E-15 Laplacian 0.2097222E+00 (-1/4)Del**2(Rho)) -0.5243055E-01 Diamond 0.1195752E+00 Metallicity 0.2628074E+01 Ellipticity 0.2945750E-01 Gb(Abramov) 0.5791892E-01 Vb(Abramov) -0.6340730E-01 Hb(Abramov) -0.5488378E-02 Ex_ueg -0.1551625E-01 Ec_ueg -0.2703284E-02 Delta_ex -0.1762308E-01 Delta_ec 0.6109796E-02 Delta_et -0.6604331E-01 Pxc 0.5739779E+01 Qxc -0.2884397E+01 3,-1 65 3 -1 2.304843 0.841272 0.918219 Rho 0.3356816E-01 |GRAD(Rho)| 0.1727950E-13 GRAD(Rho)x 0.1488714E-13 GRAD(Rho)y -0.3808306E-14 GRAD(Rho)z -0.7902577E-14 Laplacian 0.1313534E+00 (-1/4)Del**2(Rho)) -0.3283836E-01 Diamond 0.3843474E-01 Metallicity 0.1832529E+01 Ellipticity 0.1182284E+00 Gb(Abramov) 0.3192178E-01 Vb(Abramov) -0.3100520E-01 Hb(Abramov) 0.9165773E-03 Ex_ueg -0.7997515E-02 Ec_ueg -0.1529083E-02 Delta_ex -0.9772248E-02 Delta_ec 0.3884638E-02 Delta_et -0.3680568E-01 Pxc 0.5230268E+01 Qxc -0.2515613E+01 3,-1 66 3 -1 1.137277 0.652064 4.033072 Rho 0.1630729E+00 |GRAD(Rho)| 0.5411699E-13 GRAD(Rho)x 0.3609404E-13 GRAD(Rho)y -0.2685478E-13 GRAD(Rho)z -0.3007806E-13 Laplacian 0.6441288E+00 (-1/4)Del**2(Rho)) -0.1610322E+00 Diamond 0.1474092E+01 Metallicity 0.5207269E+01 Ellipticity 0.1310605E+00 Gb(Abramov) 0.2471111E+00 Vb(Abramov) -0.3331900E+00 Hb(Abramov) -0.8607892E-01 Ex_ueg -0.6580022E-01 Ec_ueg -0.9285552E-02 Delta_ex -0.7089287E-01 Delta_ec 0.1649574E-01 Delta_et -0.2233028E+00 Pxc 0.7086302E+01 Qxc -0.4297647E+01 3,-1 67 3 -1 1.122957 0.334431 -2.255446 Rho 0.1355944E+00 |GRAD(Rho)| 0.4062694E-15 GRAD(Rho)x -0.2329341E-16 GRAD(Rho)y -0.4041093E-15 GRAD(Rho)z -0.3475546E-16 Laplacian 0.5726721E+00 (-1/4)Del**2(Rho)) -0.1431680E+00 Diamond 0.1041121E+01 Metallicity 0.4306356E+01 Ellipticity 0.2473340E-01 Gb(Abramov) 0.1982008E+00 Vb(Abramov) -0.2532335E+00 Hb(Abramov) -0.5503274E-01 Ex_ueg -0.5144865E-01 Ec_ueg -0.7527826E-02 Delta_ex -0.6015194E-01 Delta_ec 0.1516140E-01 Delta_et -0.1993752E+00 Pxc 0.6834464E+01 Qxc -0.3967440E+01 3,-1 68 3 -1 1.575947 1.465346 -3.220449 Rho 0.2572886E+00 |GRAD(Rho)| 0.1124910E-12 GRAD(Rho)x -0.5129897E-13 GRAD(Rho)y -0.1197261E-13 GRAD(Rho)z 0.9939467E-13 Laplacian 0.9262079E+00 (-1/4)Del**2(Rho)) -0.2315520E+00 Diamond 0.3548530E+01 Metallicity 0.7743531E+01 Ellipticity 0.3763667E-02 Gb(Abramov) 0.4532063E+00 Vb(Abramov) -0.6748606E+00 Hb(Abramov) -0.2216543E+00 Ex_ueg -0.1208591E+00 Ec_ueg -0.1564241E-01 Delta_ex -0.1138997E+00 Delta_ec 0.1992012E-01 Delta_et -0.2758393E+00 Pxc 0.7726372E+01 Qxc -0.5717824E+01 3,-1 69 3 -1 0.356959 1.343373 -1.389995 Rho 0.4004473E-01 |GRAD(Rho)| 0.6748518E-16 GRAD(Rho)x -0.4606335E-16 GRAD(Rho)y 0.5554852E-17 GRAD(Rho)z -0.4900573E-16 Laplacian 0.1511295E+00 (-1/4)Del**2(Rho)) -0.3778236E-01 Diamond 0.5434599E-01 Metallicity 0.2137173E+01 Ellipticity 0.7980960E-01 Gb(Abramov) 0.3864615E-01 Vb(Abramov) -0.3950994E-01 Hb(Abramov) -0.8637855E-03 Ex_ueg -0.1011841E-01 Ec_ueg -0.1872466E-02 Delta_ex -0.1163529E-01 Delta_ec 0.4271717E-02 Delta_et -0.4243874E-01 Pxc 0.5403789E+01 Qxc -0.2723798E+01 3,-1 70 3 +1 1.744118 1.883826 2.298448 Rho 0.2823800E-01 |GRAD(Rho)| 0.6020584E-14 GRAD(Rho)x 0.2521293E-14 GRAD(Rho)y 0.5398298E-14 GRAD(Rho)z -0.8653838E-15 Laplacian 0.1121686E+00 (-1/4)Del**2(Rho)) -0.2804216E-01 Diamond 0.1755811E-01 Metallicity 0.1608662E+01 Ellipticity -0.4962590E+01 Gb(Abramov) 0.2621316E-01 Vb(Abramov) -0.2438417E-01 Hb(Abramov) 0.1828992E-02 Ex_ueg -0.6350826E-02 Ec_ueg -0.1253084E-02 Delta_ex -0.7227106E-02 Delta_ec 0.1937767E-02 Delta_et -0.1761209E-01 Pxc 0.5068155E+01 Qxc -0.3729606E+01 3,+1 71 3 +1 2.110462 -0.040984 -1.127682 Rho 0.1182748E-01 |GRAD(Rho)| 0.5094027E-16 GRAD(Rho)x -0.2102724E-16 GRAD(Rho)y -0.4455437E-16 GRAD(Rho)z -0.1294889E-16 Laplacian 0.5853188E-01 (-1/4)Del**2(Rho)) -0.1463297E-01 Diamond 0.2310051E-02 Metallicity 0.7228386E+00 Ellipticity -0.1264691E+01 Gb(Abramov) 0.1151819E-01 Vb(Abramov) -0.8403415E-02 Hb(Abramov) 0.3114777E-02 Ex_ueg -0.1990253E-02 Ec_ueg -0.4516109E-03 Delta_ex -0.2869314E-02 Delta_ec 0.7654139E-03 Delta_et -0.5714632E-02 Pxc 0.4407007E+01 Qxc -0.3748709E+01 3,+1 72 3 +1 1.483685 2.500218 -0.332063 Rho 0.4178000E-02 |GRAD(Rho)| 0.4834057E-17 GRAD(Rho)x -0.4685947E-17 GRAD(Rho)y 0.1030879E-17 GRAD(Rho)z 0.5893160E-18 Laplacian 0.1710453E-01 (-1/4)Del**2(Rho)) -0.4276132E-02 Diamond 0.2728144E-03 Metallicity 0.4366325E+00 Ellipticity -0.1615611E+01 Gb(Abramov) 0.3161937E-02 Vb(Abramov) -0.2047743E-02 Hb(Abramov) 0.1114194E-02 Ex_ueg -0.4969846E-03 Ec_ueg -0.1117121E-03 Delta_ex -0.7740104E-03 Delta_ec 0.4532001E-03 Delta_et -0.2366864E-02 Pxc 0.4448798E+01 Qxc -0.1707878E+01 3,+1 73 3 -1 1.395612 3.583321 1.160480 Rho 0.1579963E+00 |GRAD(Rho)| 0.5446263E-15 GRAD(Rho)x -0.4127287E-15 GRAD(Rho)y 0.2445689E-15 GRAD(Rho)z -0.2577962E-15 Laplacian 0.6796419E+00 (-1/4)Del**2(Rho)) -0.1699105E+00 Diamond 0.1461068E+01 Metallicity 0.4681782E+01 Ellipticity 0.1928051E-01 Gb(Abramov) 0.2458543E+00 Vb(Abramov) -0.3217981E+00 Hb(Abramov) -0.7594381E-01 Ex_ueg -0.6308328E-01 Ec_ueg -0.8957341E-02 Delta_ex -0.7388286E-01 Delta_ec 0.1694046E-01 Delta_et -0.2268916E+00 Pxc 0.7042634E+01 Qxc -0.4361326E+01 3,-1 74 3 -1 2.790493 0.381461 2.845734 Rho 0.1192399E+00 |GRAD(Rho)| 0.1833805E-13 GRAD(Rho)x 0.1300288E-13 GRAD(Rho)y 0.1243505E-13 GRAD(Rho)z -0.3546629E-14 Laplacian 0.4764449E+00 (-1/4)Del**2(Rho)) -0.1191112E+00 Diamond 0.7386191E+00 Metallicity 0.4178016E+01 Ellipticity 0.3146619E-01 Gb(Abramov) 0.1623489E+00 Vb(Abramov) -0.2055866E+00 Hb(Abramov) -0.4323769E-01 Ex_ueg -0.4334584E-01 Ec_ueg -0.6504611E-02 Delta_ex -0.4847952E-01 Delta_ec 0.1291496E-01 Delta_et -0.1660420E+00 Pxc 0.6663864E+01 Qxc -0.3753749E+01 3,-1 75 3 +3 1.808864 -0.867571 1.353109 Rho 0.3834583E-02 |GRAD(Rho)| 0.1050065E-12 GRAD(Rho)x 0.2015400E-13 GRAD(Rho)y 0.8406869E-13 GRAD(Rho)z -0.5960402E-13 Laplacian 0.1586072E-01 (-1/4)Del**2(Rho)) -0.3965179E-02 Diamond 0.1589892E-03 Metallicity 0.4081507E+00 Ellipticity -0.4691575E+00 Gb(Abramov) 0.2913185E-02 Vb(Abramov) -0.1861190E-02 Hb(Abramov) 0.1051995E-02 Ex_ueg -0.4432777E-03 Ec_ueg -0.9711013E-04 Delta_ex -0.6177485E-03 Delta_ec 0.2633211E-03 Delta_et -0.1417671E-02 Pxc 0.4564690E+01 Qxc -0.2345989E+01 3,+3 76 3 -1 2.544601 0.288484 4.306272 Rho 0.2622012E+00 |GRAD(Rho)| 0.3752287E-14 GRAD(Rho)x -0.2280945E-14 GRAD(Rho)y -0.1466302E-14 GRAD(Rho)z -0.2593628E-14 Laplacian 0.9775942E+00 (-1/4)Del**2(Rho)) -0.2443986E+00 Diamond 0.3829646E+01 Metallicity 0.7571450E+01 Ellipticity 0.1516820E-02 Gb(Abramov) 0.4713409E+00 Vb(Abramov) -0.6982833E+00 Hb(Abramov) -0.2269424E+00 Ex_ueg -0.1239457E+00 Ec_ueg -0.1598731E-01 Delta_ex -0.1208103E+00 Delta_ec 0.2088509E-01 Delta_et -0.2891635E+00 Pxc 0.7752754E+01 Qxc -0.5784527E+01 3,-1 77 3 -1 3.462026 1.665933 0.641198 Rho 0.8281350E-01 |GRAD(Rho)| 0.2356763E-15 GRAD(Rho)x -0.3633835E-16 GRAD(Rho)y -0.2303726E-15 GRAD(Rho)z -0.3393045E-16 Laplacian 0.3319095E+00 (-1/4)Del**2(Rho)) -0.8297737E-01 Diamond 0.3271747E+00 Metallicity 0.3266596E+01 Ellipticity 0.2356414E-01 Gb(Abramov) 0.1004938E+00 Vb(Abramov) -0.1180103E+00 Hb(Abramov) -0.1751646E-01 Ex_ueg -0.2665958E-01 Ec_ueg -0.4296310E-02 Delta_ex -0.3094016E-01 Delta_ec 0.9578296E-02 Delta_et -0.1143198E+00 Pxc 0.6205226E+01 Qxc -0.3230236E+01 3,-1 78 3 -1 2.971600 1.026662 -0.446748 Rho 0.1132794E+00 |GRAD(Rho)| 0.3744998E-15 GRAD(Rho)x -0.1072174E-15 GRAD(Rho)y 0.2024985E-15 GRAD(Rho)z -0.2962244E-15 Laplacian 0.4679509E+00 (-1/4)Del**2(Rho)) -0.1169877E+00 Diamond 0.6787696E+00 Metallicity 0.3905392E+01 Ellipticity 0.2936553E-01 Gb(Abramov) 0.1541390E+00 Vb(Abramov) -0.1912902E+00 Hb(Abramov) -0.3715125E-01 Ex_ueg -0.4048118E-01 Ec_ueg -0.6136266E-02 Delta_ex -0.4699284E-01 Delta_ec 0.1275047E-01 Delta_et -0.1622887E+00 Pxc 0.6597037E+01 Qxc -0.3685576E+01 3,-1 79 3 +1 2.445658 0.711065 1.498967 Rho 0.2710009E-01 |GRAD(Rho)| 0.1519820E-14 GRAD(Rho)x 0.1065731E-14 GRAD(Rho)y -0.1631074E-15 GRAD(Rho)z -0.1071199E-14 Laplacian 0.1071402E+00 (-1/4)Del**2(Rho)) -0.2678504E-01 Diamond 0.1426833E-01 Metallicity 0.1572577E+01 Ellipticity -0.2700056E+01 Gb(Abramov) 0.2487695E-01 Vb(Abramov) -0.2296886E-01 Hb(Abramov) 0.1908089E-02 Ex_ueg -0.6011913E-02 Ec_ueg -0.1195021E-02 Delta_ex -0.6673406E-02 Delta_ec 0.1575929E-02 Delta_et -0.1422809E-01 Pxc 0.5030802E+01 Qxc -0.4234584E+01 3,+1 80 3 +1 2.436588 1.672873 1.082894 Rho 0.1928652E-01 |GRAD(Rho)| 0.2902545E-16 GRAD(Rho)x -0.2020998E-17 GRAD(Rho)y 0.2878377E-16 GRAD(Rho)z 0.3144311E-17 Laplacian 0.6725346E-01 (-1/4)Del**2(Rho)) -0.1681337E-01 Diamond 0.4950247E-02 Metallicity 0.1421199E+01 Ellipticity -0.2036203E+01 Gb(Abramov) 0.1519143E-01 Vb(Abramov) -0.1356950E-01 Hb(Abramov) 0.1621933E-02 Ex_ueg -0.3819942E-02 Ec_ueg -0.8055922E-03 Delta_ex -0.3719939E-02 Delta_ec 0.8106226E-03 Delta_et -0.6836937E-02 Pxc 0.4741782E+01 Qxc -0.4588990E+01 3,+1 81 3 +1 2.846656 1.678596 2.041069 Rho 0.1210964E-01 |GRAD(Rho)| 0.1985752E-17 GRAD(Rho)x -0.6719470E-18 GRAD(Rho)y -0.1733714E-17 GRAD(Rho)z -0.6970903E-18 Laplacian 0.5103337E-01 (-1/4)Del**2(Rho)) -0.1275834E-01 Diamond 0.1545330E-02 Metallicity 0.8622724E+00 Ellipticity -0.1115623E+01 Gb(Abramov) 0.1033909E-01 Vb(Abramov) -0.7919837E-02 Hb(Abramov) 0.2419253E-02 Ex_ueg -0.2053810E-02 Ec_ueg -0.4646329E-03 Delta_ex -0.2364586E-02 Delta_ec 0.3946778E-03 Delta_et -0.3170759E-02 Pxc 0.4420285E+01 Qxc -0.5991181E+01 3,+1 82 3 +3 2.752684 1.644690 1.989764 Rho 0.1209212E-01 |GRAD(Rho)| 0.4940179E-17 GRAD(Rho)x 0.1596340E-18 GRAD(Rho)y -0.4332473E-17 GRAD(Rho)z -0.2368452E-17 Laplacian 0.5065263E-01 (-1/4)Del**2(Rho)) -0.1266316E-01 Diamond 0.1273381E-02 Metallicity 0.8666594E+00 Ellipticity -0.8492426E+00 Gb(Abramov) 0.1027121E-01 Vb(Abramov) -0.7879267E-02 Hb(Abramov) 0.2391945E-02 Ex_ueg -0.2049848E-02 Ec_ueg -0.4638232E-03 Delta_ex -0.2272378E-02 Delta_ec 0.2603042E-03 Delta_et -0.2259463E-02 Pxc 0.4419459E+01 Qxc -0.8729703E+01 3,+3 83 3 -1 -2.609229 -2.726711 -0.144036 Rho 0.2474560E+00 |GRAD(Rho)| 0.2558360E-13 GRAD(Rho)x 0.1368003E-13 GRAD(Rho)y 0.1905171E-13 GRAD(Rho)z 0.1021812E-13 Laplacian 0.9075492E+00 (-1/4)Del**2(Rho)) -0.2268873E+00 Diamond 0.3317305E+01 Metallicity 0.7405816E+01 Ellipticity 0.2861549E-01 Gb(Abramov) 0.4313058E+00 Vb(Abramov) -0.6357242E+00 Hb(Abramov) -0.2044185E+00 Ex_ueg -0.1147402E+00 Ec_ueg -0.1495604E-01 Delta_ex -0.1104659E+00 Delta_ec 0.1974889E-01 Delta_et -0.2732683E+00 Pxc 0.7671828E+01 Qxc -0.5593525E+01 3,-1 84 3 -1 -2.688616 -1.668317 0.870224 Rho 0.2477515E+00 |GRAD(Rho)| 0.3586276E-13 GRAD(Rho)x 0.1586285E-13 GRAD(Rho)y -0.1954410E-13 GRAD(Rho)z -0.2554478E-13 Laplacian 0.9359508E+00 (-1/4)Del**2(Rho)) -0.2339877E+00 Diamond 0.3403853E+01 Metallicity 0.7195384E+01 Ellipticity 0.2156047E-01 Gb(Abramov) 0.4365970E+00 Vb(Abramov) -0.6392064E+00 Hb(Abramov) -0.2026093E+00 Ex_ueg -0.1149230E+00 Ec_ueg -0.1497660E-01 Delta_ex -0.1138454E+00 Delta_ec 0.2015749E-01 Delta_et -0.2779951E+00 Pxc 0.7673503E+01 Qxc -0.5647797E+01 3,-1 85 3 -1 -2.209941 1.919258 -1.853021 Rho 0.1713481E+00 |GRAD(Rho)| 0.5306664E-13 GRAD(Rho)x 0.3503177E-13 GRAD(Rho)y 0.1965843E-13 GRAD(Rho)z 0.3467550E-13 Laplacian 0.6689901E+00 (-1/4)Del**2(Rho)) -0.1672475E+00 Diamond 0.1599703E+01 Metallicity 0.5444928E+01 Ellipticity 0.4808516E-01 Gb(Abramov) 0.2632735E+00 Vb(Abramov) -0.3592994E+00 Hb(Abramov) -0.9602594E-01 Ex_ueg -0.7028953E-01 Ec_ueg -0.9823826E-02 Delta_ex -0.7432897E-01 Delta_ec 0.1654594E-01 Delta_et -0.2243960E+00 Pxc 0.7155005E+01 Qxc -0.4492279E+01 3,-1 86 3 -1 -1.413646 3.692538 0.178401 Rho 0.1619115E+00 |GRAD(Rho)| 0.3769040E-15 GRAD(Rho)x -0.3261009E-15 GRAD(Rho)y 0.9345907E-16 GRAD(Rho)z 0.1642566E-15 Laplacian 0.6393630E+00 (-1/4)Del**2(Rho)) -0.1598408E+00 Diamond 0.1449634E+01 Metallicity 0.5183962E+01 Ellipticity 0.1318900E+00 Gb(Abramov) 0.2446619E+00 Vb(Abramov) -0.3294831E+00 Hb(Abramov) -0.8482116E-01 Ex_ueg -0.6517615E-01 Ec_ueg -0.9210332E-02 Delta_ex -0.7023486E-01 Delta_ec 0.1638627E-01 Delta_et -0.2215684E+00 Pxc 0.7076417E+01 Qxc -0.4286201E+01 3,-1 87 3 -1 -0.873531 4.544484 -0.903536 Rho 0.2624371E+00 |GRAD(Rho)| 0.5470759E-14 GRAD(Rho)x 0.3248175E-14 GRAD(Rho)y -0.3481156E-14 GRAD(Rho)z -0.2694459E-14 Laplacian 0.9754509E+00 (-1/4)Del**2(Rho)) -0.2438627E+00 Diamond 0.3825784E+01 Metallicity 0.7599465E+01 Ellipticity 0.1610740E-02 Gb(Abramov) 0.4714462E+00 Vb(Abramov) -0.6990297E+00 Hb(Abramov) -0.2275835E+00 Ex_ueg -0.1240943E+00 Ec_ueg -0.1600390E-01 Delta_ex -0.1205760E+00 Delta_ec 0.2083678E-01 Delta_et -0.2885126E+00 Pxc 0.7754006E+01 Qxc -0.5786689E+01 3,-1 88 3 -1 -0.583569 2.470518 -0.502955 Rho 0.5385088E-01 |GRAD(Rho)| 0.2035295E-16 GRAD(Rho)x -0.2158663E-17 GRAD(Rho)y 0.1686866E-16 GRAD(Rho)z 0.1118173E-16 Laplacian 0.2049994E+00 (-1/4)Del**2(Rho)) -0.5124986E-01 Diamond 0.1129328E+00 Metallicity 0.2581359E+01 Ellipticity 0.2640722E-01 Gb(Abramov) 0.5621562E-01 Vb(Abramov) -0.6118139E-01 Hb(Abramov) -0.4965765E-02 Ex_ueg -0.1501904E-01 Ec_ueg -0.2628816E-02 Delta_ex -0.1711438E-01 Delta_ec 0.5964230E-02 Delta_et -0.6406517E-01 Pxc 0.5713232E+01 Qxc -0.2869503E+01 3,-1 89 3 +1 0.453536 2.255903 0.619003 Rho 0.1009309E-01 |GRAD(Rho)| 0.1807638E-16 GRAD(Rho)x 0.2713793E-17 GRAD(Rho)y 0.1765514E-16 GRAD(Rho)z -0.2772551E-17 Laplacian 0.4388400E-01 (-1/4)Del**2(Rho)) -0.1097100E-01 Diamond 0.1501228E-02 Metallicity 0.7401973E+00 Ellipticity -0.1416009E+01 Gb(Abramov) 0.8667451E-02 Vb(Abramov) -0.6363901E-02 Hb(Abramov) 0.2303549E-02 Ex_ueg -0.1610958E-02 Ec_ueg -0.3722710E-03 Delta_ex -0.2102926E-02 Delta_ec 0.6436015E-03 Delta_et -0.4562782E-02 Pxc 0.4327379E+01 Qxc -0.3267435E+01 3,+1 90 3 +1 2.010418 -0.996053 1.427485 Rho 0.3875874E-02 |GRAD(Rho)| 0.5841750E-17 GRAD(Rho)x 0.1045245E-17 GRAD(Rho)y -0.2557510E-18 GRAD(Rho)z -0.5741785E-17 Laplacian 0.1596442E-01 (-1/4)Del**2(Rho)) -0.3991104E-02 Diamond 0.2338633E-03 Metallicity 0.4128029E+00 Ellipticity -0.1548772E+01 Gb(Abramov) 0.2935326E-02 Vb(Abramov) -0.1879548E-02 Hb(Abramov) 0.1055778E-02 Ex_ueg -0.4496534E-03 Ec_ueg -0.9886251E-04 Delta_ex -0.7165333E-03 Delta_ec 0.4315260E-03 Delta_et -0.2199921E-02 Pxc 0.4548270E+01 Qxc -0.1660464E+01 3,+1 91 3 -1 0.025135 3.712999 0.042559 Rho 0.1358339E+00 |GRAD(Rho)| 0.6890015E-14 GRAD(Rho)x -0.5597411E-14 GRAD(Rho)y 0.4516668E-15 GRAD(Rho)z -0.3992154E-14 Laplacian 0.5760429E+00 (-1/4)Del**2(Rho)) -0.1440107E+00 Diamond 0.1053896E+01 Metallicity 0.4293770E+01 Ellipticity 0.3083602E-01 Gb(Abramov) 0.1990653E+00 Vb(Abramov) -0.2541199E+00 Hb(Abramov) -0.5505459E-01 Ex_ueg -0.5156988E-01 Ec_ueg -0.7542945E-02 Delta_ex -0.6058210E-01 Delta_ec 0.1533399E-01 Delta_et -0.2018773E+00 Pxc 0.6836836E+01 Qxc -0.3950837E+01 3,-1 92 3 -1 1.891934 1.382152 -1.747770 Rho 0.1736041E+00 |GRAD(Rho)| 0.2059787E-15 GRAD(Rho)x -0.1005598E-15 GRAD(Rho)y 0.5293871E-16 GRAD(Rho)z -0.1717918E-15 Laplacian 0.7269693E+00 (-1/4)Del**2(Rho)) -0.1817423E+00 Diamond 0.1750633E+01 Metallicity 0.5121106E+01 Ellipticity 0.2825285E-01 Gb(Abramov) 0.2762818E+00 Vb(Abramov) -0.3708214E+00 Hb(Abramov) -0.9453951E-01 Ex_ueg -0.7152619E-01 Ec_ueg -0.9971270E-02 Delta_ex -0.8091043E-01 Delta_ec 0.1769627E-01 Delta_et -0.2397333E+00 Pxc 0.7173227E+01 Qxc -0.4572174E+01 3,-1 93 3 -1 2.133281 1.503993 3.451889 Rho 0.1244889E+00 |GRAD(Rho)| 0.4914094E-13 GRAD(Rho)x -0.3792163E-13 GRAD(Rho)y -0.2306904E-13 GRAD(Rho)z 0.2108558E-13 Laplacian 0.4814874E+00 (-1/4)Del**2(Rho)) -0.1203718E+00 Diamond 0.7928284E+00 Metallicity 0.4442008E+01 Ellipticity 0.1452452E-01 Gb(Abramov) 0.1693633E+00 Vb(Abramov) -0.2183548E+00 Hb(Abramov) -0.4899150E-01 Ex_ueg -0.4590844E-01 Ec_ueg -0.6831046E-02 Delta_ex -0.4958405E-01 Delta_ec 0.1307418E-01 Delta_et -0.1696187E+00 Pxc 0.6720559E+01 Qxc -0.3792518E+01 3,-1 94 3 -1 0.147887 1.128725 -2.785718 Rho 0.9979903E-01 |GRAD(Rho)| 0.5006305E-14 GRAD(Rho)x 0.4830927E-14 GRAD(Rho)y 0.9126001E-15 GRAD(Rho)z 0.9446654E-15 Laplacian 0.4015582E+00 (-1/4)Del**2(Rho)) -0.1003896E+00 Diamond 0.5017123E+00 Metallicity 0.3684754E+01 Ellipticity 0.2075506E-01 Gb(Abramov) 0.1285782E+00 Vb(Abramov) -0.1567668E+00 Hb(Abramov) -0.2818862E-01 Ex_ueg -0.3418903E-01 Ec_ueg -0.5312880E-02 Delta_ex -0.3917455E-01 Delta_ec 0.1130944E-01 Delta_et -0.1405604E+00 Pxc 0.6435123E+01 Qxc -0.3463882E+01 3,-1 95 3 -1 4.338834 0.533307 0.113618 Rho 0.2457741E+00 |GRAD(Rho)| 0.1750207E-14 GRAD(Rho)x 0.4971067E-15 GRAD(Rho)y -0.1634028E-14 GRAD(Rho)z -0.3821813E-15 Laplacian 0.8643474E+00 (-1/4)Del**2(Rho)) -0.2160868E+00 Diamond 0.3167526E+01 Metallicity 0.7688088E+01 Ellipticity 0.1514965E-02 Gb(Abramov) 0.4209403E+00 Vb(Abramov) -0.6257938E+00 Hb(Abramov) -0.2048535E+00 Ex_ueg -0.1137016E+00 Ec_ueg -0.1483917E-01 Delta_ex -0.1051946E+00 Delta_ec 0.1916026E-01 Delta_et -0.2665121E+00 Pxc 0.7662259E+01 Qxc -0.5490252E+01 3,-1 96 3 -1 -2.917961 0.898326 -2.736867 Rho 0.2561964E+00 |GRAD(Rho)| 0.1533533E-13 GRAD(Rho)x -0.3686721E-14 GRAD(Rho)y 0.1005474E-13 GRAD(Rho)z -0.1097646E-13 Laplacian 0.9285637E+00 (-1/4)Del**2(Rho)) -0.2321409E+00 Diamond 0.3532326E+01 Metallicity 0.7669312E+01 Ellipticity 0.7211323E-02 Gb(Abramov) 0.4514875E+00 Vb(Abramov) -0.6708340E+00 Hb(Abramov) -0.2193466E+00 Ex_ueg -0.1201754E+00 Ec_ueg -0.1556590E-01 Delta_ex -0.1140272E+00 Delta_ec 0.1993555E-01 Delta_et -0.2757424E+00 Pxc 0.7720429E+01 Qxc -0.5719790E+01 3,-1 97 3 -1 -2.227779 -1.256380 -0.471154 Rho 0.1237926E+00 |GRAD(Rho)| 0.1326839E-15 GRAD(Rho)x 0.2310536E-16 GRAD(Rho)y 0.8219608E-16 GRAD(Rho)z -0.1015626E-15 Laplacian 0.5306229E+00 (-1/4)Del**2(Rho)) -0.1326557E+00 Diamond 0.8742141E+00 Metallicity 0.3993176E+01 Ellipticity 0.2401592E-01 Gb(Abramov) 0.1767234E+00 Vb(Abramov) -0.2207911E+00 Hb(Abramov) -0.4406769E-01 Ex_ueg -0.4556640E-01 Ec_ueg -0.6787634E-02 Delta_ex -0.5465277E-01 Delta_ec 0.1457313E-01 Delta_et -0.1891277E+00 Pxc 0.6713149E+01 Qxc -0.3750242E+01 3,-1 98 3 -1 -2.099724 -0.280249 1.506423 Rho 0.8644871E-02 |GRAD(Rho)| 0.1799056E-16 GRAD(Rho)x 0.1058396E-16 GRAD(Rho)y 0.1438110E-16 GRAD(Rho)z 0.2196368E-17 Laplacian 0.3312754E-01 (-1/4)Del**2(Rho)) -0.8281885E-02 Diamond 0.1851382E-02 Metallicity 0.7574514E+00 Ellipticity 0.1055719E+01 Gb(Abramov) 0.6566778E-02 Vb(Abramov) -0.4851670E-02 Hb(Abramov) 0.1715107E-02 Ex_ueg -0.1310377E-02 Ec_ueg -0.3069882E-03 Delta_ex -0.1944303E-02 Delta_ec 0.1231944E-02 Delta_et -0.7810404E-02 Pxc 0.4268494E+01 Qxc -0.1578240E+01 3,-1 99 3 -1 -1.408865 0.940657 -2.687011 Rho 0.1976389E+00 |GRAD(Rho)| 0.1142701E-14 GRAD(Rho)x -0.8912142E-15 GRAD(Rho)y 0.2569390E-16 GRAD(Rho)z 0.7147332E-15 Laplacian 0.7440649E+00 (-1/4)Del**2(Rho)) -0.1860162E+00 Diamond 0.2120383E+01 Metallicity 0.6210450E+01 Ellipticity 0.5195570E-01 Gb(Abramov) 0.3165516E+00 Vb(Abramov) -0.4470869E+00 Hb(Abramov) -0.1305353E+00 Ex_ueg -0.8502533E-01 Ec_ueg -0.1156017E-01 Delta_ex -0.8575603E-01 Delta_ec 0.1782478E-01 Delta_et -0.2456706E+00 Pxc 0.7355026E+01 Qxc -0.4811058E+01 3,-1 100 3 -1 -1.287057 1.151551 -1.254462 Rho 0.3881147E-01 |GRAD(Rho)| 0.7334651E-14 GRAD(Rho)x -0.3739513E-14 GRAD(Rho)y 0.6142093E-14 GRAD(Rho)z -0.1444933E-14 Laplacian 0.1472784E+00 (-1/4)Del**2(Rho)) -0.3681959E-01 Diamond 0.5060699E-01 Metallicity 0.2081650E+01 Ellipticity 0.5917655E-01 Gb(Abramov) 0.3732064E-01 Vb(Abramov) -0.3782170E-01 Hb(Abramov) -0.5010544E-03 Ex_ueg -0.9705067E-02 Ec_ueg -0.1806456E-02 Delta_ex -0.1124150E-01 Delta_ec 0.4147884E-02 Delta_et -0.4086477E-01 Pxc 0.5372436E+01 Qxc -0.2710177E+01 3,-1 101 3 +1 -1.192060 -0.056033 -0.279204 Rho 0.1093880E-01 |GRAD(Rho)| 0.1331290E-13 GRAD(Rho)x 0.1151702E-13 GRAD(Rho)y -0.4644030E-14 GRAD(Rho)z 0.4798391E-14 Laplacian 0.4753658E-01 (-1/4)Del**2(Rho)) -0.1188415E-01 Diamond 0.1812052E-02 Metallicity 0.7813900E+00 Ellipticity -0.1440721E+01 Gb(Abramov) 0.9470456E-02 Vb(Abramov) -0.7056766E-02 Hb(Abramov) 0.2413690E-02 Ex_ueg -0.1793403E-02 Ec_ueg -0.4108045E-03 Delta_ex -0.2324350E-02 Delta_ec 0.6953884E-03 Delta_et -0.5033961E-02 Pxc 0.4365587E+01 Qxc -0.3342521E+01 3,+1 102 3 -1 -0.415904 0.863598 3.145541 Rho 0.8062812E-02 |GRAD(Rho)| 0.1505097E-15 GRAD(Rho)x 0.2395070E-16 GRAD(Rho)y -0.1383734E-16 GRAD(Rho)z -0.1479462E-15 Laplacian 0.3390159E-01 (-1/4)Del**2(Rho)) -0.8475397E-02 Diamond 0.2078637E-02 Metallicity 0.6589776E+00 Ellipticity 0.2316493E+00 Gb(Abramov) 0.6581114E-02 Vb(Abramov) -0.4686831E-02 Hb(Abramov) 0.1894283E-02 Ex_ueg -0.1194081E-02 Ec_ueg -0.2810093E-03 Delta_ex -0.2136427E-02 Delta_ec 0.1570935E-02 Delta_et -0.9654693E-02 Pxc 0.4249258E+01 Qxc -0.1359971E+01 3,-1 103 3 -1 -0.298439 0.926934 0.387843 Rho 0.1815372E+00 |GRAD(Rho)| 0.5262377E-13 GRAD(Rho)x 0.5229589E-14 GRAD(Rho)y -0.2266423E-13 GRAD(Rho)z 0.4720430E-13 Laplacian 0.5355670E+00 (-1/4)Del**2(Rho)) -0.1338917E+00 Diamond 0.1526224E+01 Metallicity 0.7488737E+01 Ellipticity 0.7035679E-02 Gb(Abramov) 0.2563745E+00 Vb(Abramov) -0.3788573E+00 Hb(Abramov) -0.1224828E+00 Ex_ueg -0.7591701E-01 Ec_ueg -0.1049207E-01 Delta_ex -0.6155871E-01 Delta_ec 0.1516594E-01 Delta_et -0.2133527E+00 Pxc 0.7235657E+01 Qxc -0.4059010E+01 3,-1 104 3 -1 -0.679023 0.775218 1.359485 Rho 0.2367929E+00 |GRAD(Rho)| 0.7298244E-15 GRAD(Rho)x 0.6942518E-15 GRAD(Rho)y -0.1102727E-15 GRAD(Rho)z -0.1962090E-15 Laplacian 0.1149146E+01 (-1/4)Del**2(Rho)) -0.2872866E+00 Diamond 0.4081783E+01 Metallicity 0.5434827E+01 Ellipticity 0.2036876E-02 Gb(Abramov) 0.4517499E+00 Vb(Abramov) -0.6162132E+00 Hb(Abramov) -0.1644633E+00 Ex_ueg -0.1081957E+00 Ec_ueg -0.1421770E-01 Delta_ex -0.1388026E+00 Delta_ec 0.2628843E-01 Delta_et -0.3674451E+00 Pxc 0.7609931E+01 Qxc -0.5279990E+01 3,-1 105 3 -1 0.845534 -3.512977 2.732960 Rho 0.2455041E+00 |GRAD(Rho)| 0.2499477E-15 GRAD(Rho)x -0.1588627E-15 GRAD(Rho)y -0.8109832E-16 GRAD(Rho)z -0.1750987E-15 Laplacian 0.8653909E+00 (-1/4)Del**2(Rho)) -0.2163477E+00 Diamond 0.3163167E+01 Metallicity 0.7664763E+01 Ellipticity 0.4447320E-02 Gb(Abramov) 0.4206075E+00 Vb(Abramov) -0.6248672E+00 Hb(Abramov) -0.2042598E+00 Ex_ueg -0.1135351E+00 Ec_ueg -0.1482042E-01 Delta_ex -0.1052708E+00 Delta_ec 0.1915289E-01 Delta_et -0.2662346E+00 Pxc 0.7660716E+01 Qxc -0.5496339E+01 3,-1 106 3 -1 1.163331 -2.988658 1.362079 Rho 0.1831581E+00 |GRAD(Rho)| 0.9597325E-13 GRAD(Rho)x -0.4769329E-13 GRAD(Rho)y 0.1407755E-13 GRAD(Rho)z 0.8208554E-13 Laplacian 0.6878414E+00 (-1/4)Del**2(Rho)) -0.1719603E+00 Diamond 0.1778225E+01 Metallicity 0.5917911E+01 Ellipticity 0.5528014E-01 Gb(Abramov) 0.2842479E+00 Vb(Abramov) -0.3965355E+00 Hb(Abramov) -0.1122876E+00 Ex_ueg -0.7682217E-01 Ec_ueg -0.1059893E-01 Delta_ex -0.7768394E-01 Delta_ec 0.1666953E-01 Delta_et -0.2275973E+00 Pxc 0.7248108E+01 Qxc -0.4660236E+01 3,-1 107 3 -1 1.672433 -0.471168 3.286074 Rho 0.1380752E+00 |GRAD(Rho)| 0.9987441E-16 GRAD(Rho)x -0.5217723E-16 GRAD(Rho)y -0.6507924E-16 GRAD(Rho)z -0.5492839E-16 Laplacian 0.5857730E+00 (-1/4)Del**2(Rho)) -0.1464433E+00 Diamond 0.1089964E+01 Metallicity 0.4339205E+01 Ellipticity 0.2940791E-01 Gb(Abramov) 0.2035367E+00 Vb(Abramov) -0.2606302E+00 Hb(Abramov) -0.5709347E-01 Ex_ueg -0.5270755E-01 Ec_ueg -0.7684584E-02 Delta_ex -0.6181595E-01 Delta_ec 0.1547215E-01 Delta_et -0.2041090E+00 Pxc 0.6858868E+01 Qxc -0.3995303E+01 3,-1 108 3 -1 2.047933 -1.525717 -0.594145 Rho 0.1004747E+00 |GRAD(Rho)| 0.2929223E-13 GRAD(Rho)x -0.2184313E-13 GRAD(Rho)y -0.1354545E-13 GRAD(Rho)z -0.1405110E-13 Laplacian 0.4231018E+00 (-1/4)Del**2(Rho)) -0.1057755E+00 Diamond 0.5362003E+00 Metallicity 0.3536682E+01 Ellipticity 0.4257502E-01 Gb(Abramov) 0.1328660E+00 Vb(Abramov) -0.1599566E+00 Hb(Abramov) -0.2709055E-01 Ex_ueg -0.3449800E-01 Ec_ueg -0.5353816E-02 Delta_ex -0.4139628E-01 Delta_ec 0.1199718E-01 Delta_et -0.1494297E+00 Pxc 0.6443629E+01 Qxc -0.3450501E+01 3,-1 109 3 -1 3.072827 -0.252618 0.080925 Rho 0.1754634E+00 |GRAD(Rho)| 0.2269185E-15 GRAD(Rho)x -0.7928228E-16 GRAD(Rho)y -0.2018784E-15 GRAD(Rho)z 0.6671909E-16 Laplacian 0.7351397E+00 (-1/4)Del**2(Rho)) -0.1837849E+00 Diamond 0.1765909E+01 Metallicity 0.5154907E+01 Ellipticity 0.3657853E-01 Gb(Abramov) 0.2804223E+00 Vb(Abramov) -0.3770597E+00 Hb(Abramov) -0.9663740E-01 Ex_ueg -0.7254939E-01 Ec_ueg -0.1009301E-01 Delta_ex -0.8181898E-01 Delta_ec 0.1745306E-01 Delta_et -0.2355802E+00 Pxc 0.7188086E+01 Qxc -0.4687945E+01 3,-1 110 3 -1 1.652269 2.209873 1.613422 Rho 0.3809722E-01 |GRAD(Rho)| 0.1048763E-15 GRAD(Rho)x -0.2858524E-17 GRAD(Rho)y -0.1045395E-15 GRAD(Rho)z -0.7897021E-17 Laplacian 0.1434260E+00 (-1/4)Del**2(Rho)) -0.3585651E-01 Diamond 0.4816243E-01 Metallicity 0.2072401E+01 Ellipticity 0.7682621E-01 Gb(Abramov) 0.3628919E-01 Vb(Abramov) -0.3672186E-01 Hb(Abramov) -0.4326769E-03 Ex_ueg -0.9467661E-02 Ec_ueg -0.1768355E-02 Delta_ex -0.1090351E-01 Delta_ec 0.4051976E-02 Delta_et -0.3972334E-01 Pxc 0.5353938E+01 Qxc -0.2690912E+01 3,-1 111 3 -1 -1.542803 -2.565341 0.968571 Rho 0.1095810E+00 |GRAD(Rho)| 0.7047116E-14 GRAD(Rho)x -0.3977538E-14 GRAD(Rho)y 0.3080550E-14 GRAD(Rho)z -0.4934699E-14 Laplacian 0.4325303E+00 (-1/4)Del**2(Rho)) -0.1081326E+00 Diamond 0.6139282E+00 Metallicity 0.3997808E+01 Ellipticity 0.2086309E-01 Gb(Abramov) 0.1441373E+00 Vb(Abramov) -0.1801419E+00 Hb(Abramov) -0.3600468E-01 Ex_ueg -0.3872861E-01 Ec_ueg -0.5909001E-02 Delta_ex -0.4326526E-01 Delta_ec 0.1217520E-01 Delta_et -0.1544416E+00 Pxc 0.6554173E+01 Qxc -0.3553557E+01 3,-1 112 3 -1 1.751390 -2.687250 -1.648024 Rho 0.2540603E+00 |GRAD(Rho)| 0.2495470E-15 GRAD(Rho)x -0.9578926E-16 GRAD(Rho)y 0.8988036E-16 GRAD(Rho)z -0.2121784E-15 Laplacian 0.9157860E+00 (-1/4)Del**2(Rho)) -0.2289465E+00 Diamond 0.3457445E+01 Metallicity 0.7668561E+01 Ellipticity 0.1217969E-01 Gb(Abramov) 0.4452460E+00 Vb(Abramov) -0.6615455E+00 Hb(Abramov) -0.2162995E+00 Ex_ueg -0.1188413E+00 Ec_ueg -0.1541647E-01 Delta_ex -0.1122532E+00 Delta_ec 0.1978830E-01 Delta_et -0.2740426E+00 Pxc 0.7708724E+01 Qxc -0.5672706E+01 3,-1 113 3 -1 1.440766 -2.649122 -0.153213 Rho 0.1037158E+00 |GRAD(Rho)| 0.9877732E-13 GRAD(Rho)x 0.1502855E-13 GRAD(Rho)y -0.4814669E-13 GRAD(Rho)z 0.8492937E-13 Laplacian 0.4151212E+00 (-1/4)Del**2(Rho)) -0.1037803E+00 Diamond 0.5472602E+00 Metallicity 0.3800550E+01 Ellipticity 0.2548353E-01 Gb(Abramov) 0.1349239E+00 Vb(Abramov) -0.1660675E+00 Hb(Abramov) -0.3114360E-01 Ex_ueg -0.3598970E-01 Ec_ueg -0.5550686E-02 Delta_ex -0.4092678E-01 Delta_ec 0.1170753E-01 Delta_et -0.1467691E+00 Pxc 0.6483829E+01 Qxc -0.3495766E+01 3,-1 114 3 -1 1.043577 -2.008044 2.632338 Rho 0.1461019E+00 |GRAD(Rho)| 0.1418176E-15 GRAD(Rho)x 0.9934002E-16 GRAD(Rho)y 0.9744267E-16 GRAD(Rho)z -0.2736255E-16 Laplacian 0.6256594E+00 (-1/4)Del**2(Rho)) -0.1564148E+00 Diamond 0.1213946E+01 Metallicity 0.4463769E+01 Ellipticity 0.1195082E-01 Gb(Abramov) 0.2206432E+00 Vb(Abramov) -0.2848715E+00 Hb(Abramov) -0.6422834E-01 Ex_ueg -0.5683200E-01 Ec_ueg -0.8194449E-02 Delta_ex -0.6660778E-01 Delta_ec 0.1571144E-01 Delta_et -0.2077811E+00 Pxc 0.6935426E+01 Qxc -0.4239445E+01 3,-1 115 3 +1 0.150263 2.047118 -1.342131 Rho 0.2992550E-01 |GRAD(Rho)| 0.9517856E-15 GRAD(Rho)x 0.6220291E-15 GRAD(Rho)y -0.1988167E-15 GRAD(Rho)z -0.6924215E-15 Laplacian 0.1206178E+00 (-1/4)Del**2(Rho)) -0.3015445E-01 Diamond 0.2036585E-01 Metallicity 0.1647925E+01 Ellipticity -0.4949474E+01 Gb(Abramov) 0.2838501E-01 Vb(Abramov) -0.2661557E-01 Hb(Abramov) 0.1769437E-02 Ex_ueg -0.6861835E-02 Ec_ueg -0.1339765E-02 Delta_ex -0.7886351E-02 Delta_ec 0.2070521E-02 Delta_et -0.1908364E-01 Pxc 0.5121671E+01 Qxc -0.3808872E+01 3,+1 116 3 -1 1.189523 -1.283042 -1.639992 Rho 0.1600846E+00 |GRAD(Rho)| 0.8152950E-12 GRAD(Rho)x -0.1026178E-12 GRAD(Rho)y 0.6670385E-12 GRAD(Rho)z -0.4574223E-12 Laplacian 0.6753106E+00 (-1/4)Del**2(Rho)) -0.1688277E+00 Diamond 0.1488423E+01 Metallicity 0.4816064E+01 Ellipticity 0.1814625E-01 Gb(Abramov) 0.2480659E+00 Vb(Abramov) -0.3273041E+00 Hb(Abramov) -0.7923823E-01 Ex_ueg -0.6419746E-01 Ec_ueg -0.9092168E-02 Delta_ex -0.7377555E-01 Delta_ec 0.1699821E-01 Delta_et -0.2286106E+00 Pxc 0.7060742E+01 Qxc -0.4340196E+01 3,-1 117 3 -1 -1.080047 -1.428048 0.431446 Rho 0.5759769E-01 |GRAD(Rho)| 0.7960380E-14 GRAD(Rho)x -0.6776304E-14 GRAD(Rho)y -0.4033407E-14 GRAD(Rho)z -0.1086729E-14 Laplacian 0.2159583E+00 (-1/4)Del**2(Rho)) -0.5398958E-01 Diamond 0.1310780E+00 Metallicity 0.2741059E+01 Ellipticity 0.2272417E-01 Gb(Abramov) 0.6065782E-01 Vb(Abramov) -0.6732606E-01 Hb(Abramov) -0.6668243E-02 Ex_ueg -0.1642827E-01 Ec_ueg -0.2838960E-02 Delta_ex -0.1836650E-01 Delta_ec 0.6325121E-02 Delta_et -0.6913444E-01 Pxc 0.5786721E+01 Qxc -0.2903739E+01 3,-1 118 3 -1 -0.257683 -2.937006 1.882091 Rho 0.1722358E+00 |GRAD(Rho)| 0.3629667E-14 GRAD(Rho)x 0.1769337E-14 GRAD(Rho)y -0.3158217E-14 GRAD(Rho)z 0.2638135E-15 Laplacian 0.6591710E+00 (-1/4)Del**2(Rho)) -0.1647928E+00 Diamond 0.1573820E+01 Metallicity 0.5573837E+01 Ellipticity 0.5765875E-01 Gb(Abramov) 0.2629498E+00 Vb(Abramov) -0.3611069E+00 Hb(Abramov) -0.9815707E-01 Ex_ueg -0.7077552E-01 Ec_ueg -0.9881812E-02 Delta_ex -0.7323141E-01 Delta_ec 0.1610066E-01 Delta_et -0.2179857E+00 Pxc 0.7162201E+01 Qxc -0.4548348E+01 3,-1 119 3 -1 -0.126720 3.344576 -1.372056 Rho 0.1244933E+00 |GRAD(Rho)| 0.6946938E-15 GRAD(Rho)x -0.1987207E-15 GRAD(Rho)y 0.6312937E-15 GRAD(Rho)z 0.2111348E-15 Laplacian 0.4997321E+00 (-1/4)Del**2(Rho)) -0.1249330E+00 Diamond 0.8149601E+00 Metallicity 0.4280085E+01 Ellipticity 0.3187145E-01 Gb(Abramov) 0.1724093E+00 Vb(Abramov) -0.2198857E+00 Hb(Abramov) -0.4747632E-01 Ex_ueg -0.4591059E-01 Ec_ueg -0.6831318E-02 Delta_ex -0.5136187E-01 Delta_ec 0.1338831E-01 Delta_et -0.1733863E+00 Pxc 0.6720605E+01 Qxc -0.3836323E+01 3,-1 120 3 -1 3.469292 0.444268 1.360068 Rho 0.1546896E+00 |GRAD(Rho)| 0.1652443E-13 GRAD(Rho)x 0.2639549E-14 GRAD(Rho)y -0.1547546E-13 GRAD(Rho)z -0.5157496E-14 Laplacian 0.5870028E+00 (-1/4)Del**2(Rho)) -0.1467507E+00 Diamond 0.1235543E+01 Metallicity 0.5232887E+01 Ellipticity 0.4254924E-01 Gb(Abramov) 0.2258221E+00 Vb(Abramov) -0.3048935E+00 Hb(Abramov) -0.7907141E-01 Ex_ueg -0.6132908E-01 Ec_ueg -0.8744387E-02 Delta_ex -0.6352964E-01 Delta_ec 0.1479970E-01 Delta_et -0.1978908E+00 Pxc 0.7013537E+01 Qxc -0.4292631E+01 3,-1 121 3 -1 0.363288 -2.446263 -1.103768 Rho 0.2086714E+00 |GRAD(Rho)| 0.2001517E-14 GRAD(Rho)x 0.1927224E-14 GRAD(Rho)y 0.5402579E-15 GRAD(Rho)z -0.1914294E-18 Laplacian 0.7870297E+00 (-1/4)Del**2(Rho)) -0.1967574E+00 Diamond 0.2364999E+01 Metallicity 0.6427769E+01 Ellipticity 0.5721502E-01 Gb(Abramov) 0.3419569E+00 Vb(Abramov) -0.4871563E+00 Hb(Abramov) -0.1451994E+00 Ex_ueg -0.9141181E-01 Ec_ueg -0.1230040E-01 Delta_ex -0.9178572E-01 Delta_ec 0.1824329E-01 Delta_et -0.2513995E+00 Pxc 0.7431610E+01 Qxc -0.5031206E+01 3,-1 122 3 -1 0.356063 0.825111 1.157876 Rho 0.1824513E+00 |GRAD(Rho)| 0.7125427E-15 GRAD(Rho)x -0.6663231E-15 GRAD(Rho)y -0.1521473E-15 GRAD(Rho)z -0.2014496E-15 Laplacian 0.5404438E+00 (-1/4)Del**2(Rho)) -0.1351109E+00 Diamond 0.1546502E+01 Metallicity 0.7483547E+01 Ellipticity 0.1106596E-01 Gb(Abramov) 0.2585922E+00 Vb(Abramov) -0.3820734E+00 Hb(Abramov) -0.1234812E+00 Ex_ueg -0.7642714E-01 Ec_ueg -0.1055231E-01 Delta_ex -0.6217297E-01 Delta_ec 0.1524498E-01 Delta_et -0.2145181E+00 Pxc 0.7242691E+01 Qxc -0.4078259E+01 3,-1 123 3 -1 0.763509 2.277581 -2.209831 Rho 0.1599313E+00 |GRAD(Rho)| 0.6912337E-09 GRAD(Rho)x 0.2604238E-09 GRAD(Rho)y -0.6268538E-09 GRAD(Rho)z -0.1305290E-09 Laplacian 0.6209069E+00 (-1/4)Del**2(Rho)) -0.1552267E+00 Diamond 0.1368754E+01 Metallicity 0.5229687E+01 Ellipticity 0.3532348E-01 Gb(Abramov) 0.2387824E+00 Vb(Abramov) -0.3223380E+00 Hb(Abramov) -0.8355563E-01 Ex_ueg -0.6411549E-01 Ec_ueg -0.9082261E-02 Delta_ex -0.6783262E-01 Delta_ec 0.1566221E-01 Delta_et -0.2106907E+00 Pxc 0.7059420E+01 Qxc -0.4330974E+01 3,-1 124 3 -1 -2.282547 0.139050 -1.573883 Rho 0.1681112E+00 |GRAD(Rho)| 0.9656835E-15 GRAD(Rho)x 0.2101116E-15 GRAD(Rho)y 0.8067277E-15 GRAD(Rho)z -0.4874302E-15 Laplacian 0.7215183E+00 (-1/4)Del**2(Rho)) -0.1803796E+00 Diamond 0.1657811E+01 Metallicity 0.4890580E+01 Ellipticity 0.2628445E-01 Gb(Abramov) 0.2672799E+00 Vb(Abramov) -0.3541801E+00 Hb(Abramov) -0.8690027E-01 Ex_ueg -0.6852474E-01 Ec_ueg -0.9612803E-02 Delta_ex -0.7954149E-01 Delta_ec 0.1749845E-01 Delta_et -0.2356065E+00 Pxc 0.7128487E+01 Qxc -0.4545631E+01 3,-1 125 3 -1 2.886132 2.986692 1.294207 Rho 0.2078274E+00 |GRAD(Rho)| 0.4001021E-15 GRAD(Rho)x -0.5149960E-17 GRAD(Rho)y -0.3027906E-15 GRAD(Rho)z 0.2614825E-15 Laplacian 0.7707997E+00 (-1/4)Del**2(Rho)) -0.1926999E+00 Diamond 0.2334852E+01 Metallicity 0.6518929E+01 Ellipticity 0.5324196E-01 Gb(Abramov) 0.3378328E+00 Vb(Abramov) -0.4829657E+00 Hb(Abramov) -0.1451329E+00 Ex_ueg -0.9091916E-01 Ec_ueg -0.1224353E-01 Delta_ex -0.8999223E-01 Delta_ec 0.1823127E-01 Delta_et -0.2524108E+00 Pxc 0.7425892E+01 Qxc -0.4936148E+01 3,-1 126 3 -1 2.475645 4.230138 2.026776 Rho 0.2567577E+00 |GRAD(Rho)| 0.1518546E-15 GRAD(Rho)x -0.1062518E-15 GRAD(Rho)y 0.7849624E-16 GRAD(Rho)z -0.7489127E-16 Laplacian 0.9304913E+00 (-1/4)Del**2(Rho)) -0.2326228E+00 Diamond 0.3552217E+01 Metallicity 0.7681391E+01 Ellipticity 0.4196920E-02 Gb(Abramov) 0.4528930E+00 Vb(Abramov) -0.6731632E+00 Hb(Abramov) -0.2202702E+00 Ex_ueg -0.1205266E+00 Ec_ueg -0.1560521E-01 Delta_ex -0.1143454E+00 Delta_ec 0.1999140E-01 Delta_et -0.2766571E+00 Pxc 0.7723487E+01 Qxc -0.5719730E+01 3,-1 127 3 -1 0.318464 0.803790 5.159940 Rho 0.3305923E+00 |GRAD(Rho)| 0.6644954E-15 GRAD(Rho)x -0.1834732E-15 GRAD(Rho)y 0.1669096E-15 GRAD(Rho)z 0.6164680E-15 Laplacian -0.1786244E+01 (-1/4)Del**2(Rho)) 0.4465610E+00 Diamond 0.6362988E+01 Metallicity -0.6097619E+01 Ellipticity 0.4171106E-02 Gb(Abramov) 0.1561191E+00 Vb(Abramov) -0.7587993E+00 Hb(Abramov) -0.6026801E+00 Ex_ueg -0.1688271E+00 Ec_ueg -0.2092709E-01 Delta_ex 0.1806120E+00 Delta_ec 0.6152626E-01 Delta_et -0.1483106E+01 Pxc 0.8067394E+01 Qxc 0.2935526E+01 3,-1 128 3 -1 2.201676 2.864992 2.639274 Rho 0.1710212E+00 |GRAD(Rho)| 0.3010238E-15 GRAD(Rho)x -0.7555534E-16 GRAD(Rho)y -0.1419221E-15 GRAD(Rho)z 0.2544894E-15 Laplacian 0.6666583E+00 (-1/4)Del**2(Rho)) -0.1666646E+00 Diamond 0.1592423E+01 Metallicity 0.5446613E+01 Ellipticity 0.4745827E-01 Gb(Abramov) 0.2624026E+00 Vb(Abramov) -0.3581407E+00 Hb(Abramov) -0.9573806E-01 Ex_ueg -0.7011082E-01 Ec_ueg -0.9802490E-02 Delta_ex -0.7405088E-01 Delta_ec 0.1652546E-01 Delta_et -0.2241483E+00 Pxc 0.7152348E+01 Qxc -0.4481017E+01 3,-1 129 3 -1 -2.331095 4.313507 1.033962 Rho 0.3307935E+00 |GRAD(Rho)| 0.3094486E-13 GRAD(Rho)x 0.2970797E-13 GRAD(Rho)y -0.5045236E-14 GRAD(Rho)z -0.7040366E-14 Laplacian -0.1780486E+01 (-1/4)Del**2(Rho)) 0.4451216E+00 Diamond 0.6348363E+01 Metallicity -0.6123543E+01 Ellipticity 0.4174424E-02 Gb(Abramov) 0.1575391E+00 Vb(Abramov) -0.7601998E+00 Hb(Abramov) -0.6026607E+00 Ex_ueg -0.1689640E+00 Ec_ueg -0.2094200E-01 Delta_ex 0.1800682E+00 Delta_ec 0.6133589E-01 Delta_et -0.1478857E+01 Pxc 0.8068190E+01 Qxc 0.2935772E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 60 114 106 118 105 83 88 86 91 87 48 119 65 95 109 78 120 77 117 97 84 49 111 68 69 67 92 94 123 126 110 73 128 125 64 66 107 93 74 76 58 112 116 108 121 113 100 124 96 99 85 54 102 47 98 104 103 122 127 129 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 2.569779 1.891358 1.818645 1.842461 1.708150 1.732681 2.353858 1.896273 1.946264 1.709502 1.998481 1.998562 2.533408 1.708353 1.824147 2.000233 1.888657 2.133546 2.325471 1.979251 1.731224 2.297348 2.042050 1.717959 2.477278 1.950071 1.853644 2.079381 1.899417 1.718082 2.498455 1.885406 1.869979 1.796601 2.343597 1.892940 1.939483 1.996941 2.015866 1.709811 2.497672 1.722629 1.882922 2.069416 1.797841 2.063834 2.491593 1.861394 1.718963 1.814686 1.869057 1.603503 2.984575 2.969227 3.024190 1.483127 1.605975 1.603791 0.980627 0.980500 2.570937 1.891535 1.818996 1.843052 1.708170 1.732698 2.355227 1.897340 1.946510 1.709525 1.999432 1.999387 2.534247 1.708365 1.824649 2.000768 1.889387 2.134856 2.326434 1.979496 1.731234 2.297992 2.042980 1.717968 2.478232 1.950397 1.854162 2.080379 1.900023 1.718095 2.499660 1.885588 1.870462 1.796888 2.345007 1.894072 1.939717 1.997867 2.016758 1.709838 2.498630 1.722640 1.883327 2.069680 1.798231 2.064663 2.492631 1.861546 1.718975 1.815073 1.869534 1.603547 2.991421 2.975590 3.072676 1.483128 1.606022 1.603830 0.980882 0.980754 29 23 24 23 20 21 27 23 26 21 27 25 29 21 25 25 23 25 27 23 21 27 24 24 29 26 22 25 23 21 29 24 23 22 29 26 24 25 24 22 29 22 23 25 22 25 29 22 21 24 23 22 33 33 33 19 23 21 20 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.4492 -0.7367 2.5646 2.3792 2.3820 2.5302 2.5655 -0.7049 -0.7106 2.5423 2.4723 2.5786 -1.0683 -0.8156 -1.0854 -1.0786 -0.6728 -0.9956 -0.7196 -0.9547 -0.6278 -0.8810 -0.6786 -0.9540 -0.9861 -0.6759 -0.9184 -0.7022 -0.8844 -0.7153 -0.9106 -0.9469 -0.8816 -0.9482 -0.9109 2.1177 -0.6727 -0.8735 -0.9111 -0.9518 -0.6317 0.3127 0.3112 1.9139 1.9731 2.1004 1.9624 2.1353 2.0847 2.0609 1.9802 1.9812 2.1060 2.1021 2.0618 1.8974 1.9212 1.8942 1.8954 1.8871 1.9296 1.9769 1.9359 1.9924 1.9510 1.8866 1.9360 1.9300 1.9838 1.9409 1.9727 1.9598 1.9804 1.9571 1.9506 1.9627 1.9498 1.9538 2.5576 1.9844 1.9607 1.9559 1.9485 1.9938 0.5886 0.5906 6.0669 4.7264 6.0946 6.0566 6.1039 6.0808 6.0790 4.6848 4.6892 6.1028 6.0868 6.0725 5.1327 4.8500 5.1532 5.1458 4.7523 5.0363 4.7036 4.9866 4.5979 4.8997 4.7587 4.9916 5.0273 4.6501 4.9464 4.6913 4.8909 4.6949 4.9146 4.9605 4.8826 4.9626 4.9265 7.5014 4.6464 4.8746 4.9217 4.9705 4.6002 0.0987 0.0982 3.5699 0.0372 3.2116 3.6018 3.3518 3.2756 3.2675 0.0399 0.0402 3.2201 3.3105 3.2598 0.0382 0.0444 0.0380 0.0374 0.0334 0.0296 0.0390 0.0322 0.0376 0.0302 0.0333 0.0264 0.0289 0.0420 0.0311 0.0382 0.0338 0.0400 0.0389 0.0358 0.0363 0.0358 0.0307 0.8233 0.0420 0.0382 0.0335 0.0328 0.0377 0.0000 0.0000 0.0000 0.0000 14.0288 0.0000 14.0271 14.0287 14.0271 0.0000 0.0000 14.0288 14.0282 14.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 3.144507 -0.768761 2.556629 3.173641 2.479139 2.523424 2.487924 -0.722671 -0.726719 2.555219 2.500766 2.489789 -1.071092 -0.893694 -1.052099 -1.078221 -0.509452 -0.946676 -0.741620 -0.926957 -0.890288 -1.051254 -0.514680 -1.079063 -0.939929 -0.685979 -1.015910 -0.752728 -0.885544 -0.732912 -0.868885 -0.895037 -1.025849 -0.895788 -1.036681 1.971845 -0.682469 -0.929429 -1.043709 -0.910889 -0.897269 0.143242 0.146127 2.365812 -0.642099 1.972914 2.374748 1.955147 1.963828 1.966484 -0.589469 -0.586179 1.984911 1.961345 1.966394 -0.849362 -0.791103 -0.800499 -0.846520 -0.675853 -0.698386 -0.601579 -0.690342 -0.628232 -0.805545 -0.684239 -0.820880 -0.684128 -0.552486 -0.785211 -0.636741 -0.730516 -0.595956 -0.710321 -0.702974 -0.796883 -0.706928 -0.818136 1.568058 -0.539979 -0.769066 -0.825292 -0.723303 -0.631554 0.417864 0.422257 2.415646 -0.618439 2.091524 2.443475 2.025725 2.048389 2.072694 -0.558526 -0.574673 2.142096 2.040565 2.084996 -0.882110 -0.777904 -0.841101 -0.867870 -0.704650 -0.793096 -0.567314 -0.778327 -0.594380 -0.873298 -0.627913 -0.957059 -0.799397 -0.535237 -0.849860 -0.640329 -0.782976 -0.589594 -0.737915 -0.782379 -0.803823 -0.782233 -0.880633 1.581353 -0.528405 -0.792634 -0.864284 -0.783117 -0.597255 0.380378 0.439891 -1.67586033 6.07452487 7.61489231 9.88407533 -21.21375322 -29.87253587 -3.74470530 -1.90057347 8.29074928 23.11432669 -312.1420 310.9599 -59.9415 -288.4167 -2.7082 -352.2485 Mar28-2024 13:25:55 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 0 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Mar28-2024 13:25:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 13:25:57 Nodes: 1 Procs: 1 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 13:25:58 Nodes: 1 Procs: 1 Mar28-2024 13:25:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar28-2024 13:26:01 Nodes: 1 Procs: 1 Mar28-2024 13:26:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar28-2024 13:26:02 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.59277442 -12.76270287 -12.84309146 -12.87804337 -12.91086392 -12.92024397 -12.92423719 -12.93420852 -12.93666591 -12.93956440 -12.94223613 -12.94300174 -12.94351069 -12.94367436 -12.94384889 -12.94394291 -12.94406228 -12.94414931 -12.94424035 -12.94432388 -12.94439977 -12.94445703 -12.94452766 -12.94458108 -12.94461784 -12.94465568 -12.94467415 -12.94468679 -12.94471124 -12.94473304 -12.94474273 -12.94476499 -12.94477870 -12.94478946 -12.94481247 -12.94482890 -12.94484881 -12.94486583 -12.94487407 -12.94488352 -12.94489233 -12.94489732 -12.94489745 -12.94489581 -12.94489482 GEOMETRY CONVERGED