ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:52 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 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 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 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.05 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 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 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 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:56 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) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar29-2024 15:25:56 Nodes: 1 Procs: 1 Mar29-2024 15:25:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 15:25:59 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2053.7133609999973 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82.872347 111.975379 22.534855 58.285104 11.650313 11.438970 60.777620 255.993877 101.279070 21.302700 173.071614 121.940843 236.022135 29.016972 30.563575 66.860112 66.025443 106.369912 58.891794 172.813567 52.870543 321.540792 233.499936 318.263260 213.748694 201.374239 1597.267534 5539.796434 4684.907200 99.170338 2372.661775 1847.637547 254.258576 2419.381011 1964.667602 935.123717 109.027576 42.870927 178.692859 222.617936 274.089134 231.517877 331.608413 807.029759 245.859580 97.546387 128.300252 129.537996 56.856609 9.092161 137.936437 87.038584 225.654070 338.420961 1287.827115 1.000000 298.150000 53788.5823 57806.8024 76516.0704 1 NOSYM 298.15 48.735 40.694 198.504 287.933 0.889 0.889 109.636 111.413 2.981 2.981 183.416 189.378 2053.7133609999973 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 -5.368 -5.347 -5.283 -5.252 -5.227 -5.170 -4.868 -4.856 -4.731 -4.712 -2.049 -1.971 -1.850 -1.626 -1.458 -1.423 -1.374 -1.313 -1.271 -1.180 A A A A A A A A A A A A A A A A A A A A 0.00000000058762 0.00039160713150 0.00026947080947 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 74 74 74 74 74 74 74 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 8 8 8 42 42 15 1 1.784726 -2.606402 1.701739 -1.825553 2.444024 -1.858831 1.785539 2.485217 1.889401 1.673584 2.528749 -1.871978 -1.694451 2.622653 1.880299 -0.153936 -0.013151 3.529316 3.658696 -0.150644 -0.043980 2.705776 -3.711403 -2.843185 2.765745 3.781950 -2.460327 -2.702910 3.897060 2.545387 1.231748 -0.996835 0.010849 -1.360154 -1.012809 0.021370 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-1.825553 2.444024 -1.858831 Rho 0.4361415E+07 3,-3 3 3 -3 1.785539 2.485217 1.889401 Rho 0.4361415E+07 3,-3 4 3 -3 1.673584 2.528749 -1.871978 Rho 0.4361415E+07 3,-3 5 3 -3 -1.694451 2.622653 1.880299 Rho 0.4361415E+07 3,-3 6 3 -3 -0.153936 -0.013151 3.529316 Rho 0.4361415E+07 3,-3 7 3 -3 3.658696 -0.150644 -0.043980 Rho 0.4361415E+07 3,-3 8 3 -3 2.705776 -3.711403 -2.843185 Rho 0.3193079E+03 3,-3 9 3 -3 2.765745 3.781950 -2.460327 Rho 0.3191926E+03 3,-3 10 3 -3 -2.702910 3.897060 2.545387 Rho 0.3192228E+03 3,-3 11 3 -3 1.231748 -0.996835 0.010849 Rho 0.3188049E+03 3,-3 12 3 -3 -1.360154 -1.012809 0.021370 Rho 0.3189410E+03 3,-3 13 3 -3 -0.058961 0.828245 -1.257159 Rho 0.3188025E+03 3,-3 14 3 -3 -0.042331 0.823061 1.297685 Rho 0.3187969E+03 3,-3 15 3 -3 -1.473949 -1.141397 3.228987 Rho 0.3192491E+03 3,-3 16 3 -3 1.331421 -1.186002 -2.937030 Rho 0.3189562E+03 3,-3 17 3 -3 -3.059727 1.316078 1.365702 Rho 0.3187052E+03 3,-3 18 3 -3 2.954820 1.199331 -1.253669 Rho 0.3188468E+03 3,-3 19 3 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36 3 -3 2.339858 -3.387010 -0.014760 Rho 0.3189459E+03 3,-3 37 3 -3 -0.000988 3.393351 -2.057842 Rho 0.3189408E+03 3,-3 38 3 -3 2.696665 -3.646232 2.805338 Rho 0.3191829E+03 3,-3 39 3 -3 5.377131 0.246065 -0.031470 Rho 0.3191923E+03 3,-3 40 3 -3 -2.785660 3.759772 -2.539165 Rho 0.3191949E+03 3,-3 41 3 -3 2.829588 3.755047 2.522953 Rho 0.3191996E+03 3,-3 42 3 -3 1.808504 -2.663060 -1.748671 Rho 0.1240650E+06 3,-3 43 3 -3 -0.084873 -0.042921 -3.577443 Rho 0.1240649E+06 3,-3 44 3 -3 -0.140929 -0.152429 0.012316 Rho 0.2439645E+04 3,-3 45 3 -3 -3.047115 1.130796 0.377217 Rho 0.4341375E+00 3,-3 46 3 -1 -3.051796 1.197386 -0.189788 Rho 0.4431753E-01 |GRAD(Rho)| 0.6913392E-15 GRAD(Rho)x 0.1924664E-15 GRAD(Rho)y -0.3554541E-15 GRAD(Rho)z 0.5608556E-15 Laplacian 0.1235030E+00 (-1/4)Del**2(Rho)) -0.3087576E-01 Diamond 0.8080978E-01 Metallicity 0.3096669E+01 Ellipticity 0.9808340E-02 Gb(Abramov) 0.3651917E-01 Vb(Abramov) -0.4216259E-01 Hb(Abramov) -0.5643414E-02 Ex_ueg -0.1158295E-01 Ec_ueg -0.2103263E-02 Delta_ex -0.1126386E-01 Delta_ec 0.6184261E-02 Delta_et -0.6364052E-01 Pxc 0.5507133E+01 Qxc -0.1821376E+01 3,-1 47 3 +1 -2.518057 1.881338 -0.018398 Rho 0.1472894E-01 |GRAD(Rho)| 0.2347563E-16 GRAD(Rho)x 0.9839135E-17 GRAD(Rho)y 0.1489423E-16 GRAD(Rho)z -0.1524659E-16 Laplacian 0.6873242E-01 (-1/4)Del**2(Rho)) -0.1718311E-01 Diamond 0.3662538E-02 Metallicity 0.8873003E+00 Ellipticity -0.1414918E+01 Gb(Abramov) 0.1399650E-01 Vb(Abramov) -0.1080989E-01 Hb(Abramov) 0.3186606E-02 Ex_ueg -0.2666533E-02 Ec_ueg -0.5869677E-03 Delta_ex -0.3570551E-02 Delta_ec 0.8973292E-03 Delta_et -0.7067059E-02 Pxc 0.4542896E+01 Qxc -0.3979087E+01 3,+1 48 3 -1 -2.343331 3.153812 -2.226295 Rho 0.2266475E+00 |GRAD(Rho)| 0.1811925E-14 GRAD(Rho)x 0.1793487E-14 GRAD(Rho)y -0.1868622E-15 GRAD(Rho)z 0.1776465E-15 Laplacian 0.8349827E+00 (-1/4)Del**2(Rho)) -0.2087457E+00 Diamond 0.2762516E+01 Metallicity 0.6953239E+01 Ellipticity 0.1298190E-01 Gb(Abramov) 0.3810736E+00 Vb(Abramov) -0.5534015E+00 Hb(Abramov) -0.1723279E+00 Ex_ueg -0.1020594E+00 Ec_ueg -0.1352098E-01 Delta_ex -0.9942511E-01 Delta_ec 0.1881843E-01 Delta_et -0.2603002E+00 Pxc 0.7548225E+01 Qxc -0.5283390E+01 3,-1 49 3 -1 -2.238878 3.310502 2.239703 Rho 0.2321617E+00 |GRAD(Rho)| 0.1939032E-13 GRAD(Rho)x 0.7626658E-14 GRAD(Rho)y -0.1497988E-13 GRAD(Rho)z 0.9665500E-14 Laplacian 0.8471366E+00 (-1/4)Del**2(Rho)) -0.2117841E+00 Diamond 0.2884928E+01 Metallicity 0.7133629E+01 Ellipticity 0.3229366E-02 Gb(Abramov) 0.3929877E+00 Vb(Abramov) -0.5741912E+00 Hb(Abramov) -0.1812035E+00 Ex_ueg -0.1053834E+00 Ec_ueg -0.1389895E-01 Delta_ex -0.1015037E+00 Delta_ec 0.1895939E-01 Delta_et -0.2625466E+00 Pxc 0.7582113E+01 Qxc -0.5353747E+01 3,-1 50 3 +3 -1.672088 1.037455 0.038708 Rho 0.4413754E-02 |GRAD(Rho)| 0.1801426E-15 GRAD(Rho)x -0.1249056E-16 GRAD(Rho)y 0.1034521E-15 GRAD(Rho)z -0.1469456E-15 Laplacian 0.1770872E-01 (-1/4)Del**2(Rho)) -0.4427180E-02 Diamond 0.1326424E-03 Metallicity 0.4621393E+00 Ellipticity -0.3324798E+00 Gb(Abramov) 0.3292449E-02 Vb(Abramov) -0.2157718E-02 Hb(Abramov) 0.1134731E-02 Ex_ueg -0.5347235E-03 Ec_ueg -0.1217722E-03 Delta_ex -0.6222042E-03 Delta_ec 0.1335609E-03 Delta_et -0.8721324E-03 Pxc 0.4391180E+01 Qxc -0.4658579E+01 3,+3 51 3 +1 -1.814691 0.436271 -0.724114 Rho 0.6826921E-02 |GRAD(Rho)| 0.1273656E-16 GRAD(Rho)x 0.5380353E-17 GRAD(Rho)y 0.6769487E-17 GRAD(Rho)z -0.9351244E-17 Laplacian 0.2674217E-01 (-1/4)Del**2(Rho)) -0.6685541E-02 Diamond 0.7392687E-03 Metallicity 0.6330792E+00 Ellipticity -0.1973853E+01 Gb(Abramov) 0.5162440E-02 Vb(Abramov) -0.3639339E-02 Hb(Abramov) 0.1523101E-02 Ex_ueg -0.9564998E-03 Ec_ueg -0.2263604E-03 Delta_ex -0.1285798E-02 Delta_ec 0.6133218E-03 Delta_et -0.3744410E-02 Pxc 0.4225561E+01 Qxc -0.2096449E+01 3,+1 52 3 +1 -1.772635 0.494856 0.764152 Rho 0.6521987E-02 |GRAD(Rho)| 0.1045431E-15 GRAD(Rho)x 0.1037039E-15 GRAD(Rho)y -0.3381356E-17 GRAD(Rho)z 0.1278003E-16 Laplacian 0.2615748E-01 (-1/4)Del**2(Rho)) -0.6539369E-02 Diamond 0.6455503E-03 Metallicity 0.5997689E+00 Ellipticity -0.1701066E+01 Gb(Abramov) 0.5013264E-02 Vb(Abramov) -0.3487160E-02 Hb(Abramov) 0.1526105E-02 Ex_ueg -0.8999637E-03 Ec_ueg -0.2129868E-03 Delta_ex -0.1222692E-02 Delta_ec 0.5600481E-03 Delta_et -0.3395940E-02 Pxc 0.4225443E+01 Qxc -0.2183192E+01 3,+1 53 3 +1 1.547521 0.467848 -0.794514 Rho 0.7122966E-02 |GRAD(Rho)| 0.1720602E-13 GRAD(Rho)x 0.1869998E-14 GRAD(Rho)y -0.1456176E-13 GRAD(Rho)z 0.8972468E-14 Laplacian 0.2932005E-01 (-1/4)Del**2(Rho)) -0.7330013E-02 Diamond 0.6466373E-03 Metallicity 0.6197500E+00 Ellipticity -0.1383859E+01 Gb(Abramov) 0.5643805E-02 Vb(Abramov) -0.3957596E-02 Hb(Abramov) 0.1686208E-02 Ex_ueg -0.1012200E-02 Ec_ueg -0.2393864E-03 Delta_ex -0.1300472E-02 Delta_ec 0.4534366E-03 Delta_et -0.2916876E-02 Pxc 0.4228310E+01 Qxc -0.2868034E+01 3,+1 54 3 -1 -2.128936 0.236083 -0.608648 Rho 0.7134791E-02 |GRAD(Rho)| 0.1662177E-16 GRAD(Rho)x 0.1021861E-16 GRAD(Rho)y -0.1061163E-16 GRAD(Rho)z 0.7697835E-17 Laplacian 0.2667083E-01 (-1/4)Del**2(Rho)) -0.6667709E-02 Diamond 0.1138699E-02 Metallicity 0.6831960E+00 Ellipticity 0.3693637E+00 Gb(Abramov) 0.5204364E-02 Vb(Abramov) -0.3741020E-02 Hb(Abramov) 0.1463344E-02 Ex_ueg -0.1014441E-02 Ec_ueg -0.2399075E-03 Delta_ex -0.1500864E-02 Delta_ec 0.9791867E-03 Delta_et -0.5861561E-02 Pxc 0.4228466E+01 Qxc -0.1532766E+01 3,-1 55 3 -1 0.794107 1.646709 -1.533767 Rho 0.3685551E-01 |GRAD(Rho)| 0.9163345E-13 GRAD(Rho)x -0.1814171E-13 GRAD(Rho)y 0.8479825E-13 GRAD(Rho)z -0.2961123E-13 Laplacian 0.1385556E+00 (-1/4)Del**2(Rho)) -0.3463889E-01 Diamond 0.4523359E-01 Metallicity 0.2029986E+01 Ellipticity 0.2234102E-01 Gb(Abramov) 0.3481201E-01 Vb(Abramov) -0.3498512E-01 Hb(Abramov) -0.1731164E-03 Ex_ueg -0.9058471E-02 Ec_ueg -0.1702349E-02 Delta_ex -0.1049564E-01 Delta_ec 0.4002831E-02 Delta_et -0.3890002E-01 Pxc 0.5321158E+01 Qxc -0.2622056E+01 3,-1 56 3 -1 -2.174236 0.246063 0.552585 Rho 0.7197401E-02 |GRAD(Rho)| 0.1316908E-16 GRAD(Rho)x -0.1024571E-16 GRAD(Rho)y 0.6925341E-17 GRAD(Rho)z 0.4526544E-17 Laplacian 0.2749433E-01 (-1/4)Del**2(Rho)) -0.6873582E-02 Diamond 0.1212288E-02 Metallicity 0.6724546E+00 Ellipticity 0.3699603E+00 Gb(Abramov) 0.5352750E-02 Vb(Abramov) -0.3831918E-02 Hb(Abramov) 0.1520832E-02 Ex_ueg -0.1026328E-02 Ec_ueg -0.2426680E-03 Delta_ex -0.1563837E-02 Delta_ec 0.1034456E-02 Delta_et -0.6200644E-02 Pxc 0.4229349E+01 Qxc -0.1511747E+01 3,-1 57 3 +3 -0.014797 1.784907 -2.578955 Rho 0.1146031E-01 |GRAD(Rho)| 0.1263857E-16 GRAD(Rho)x -0.7900614E-17 GRAD(Rho)y 0.8160639E-17 GRAD(Rho)z -0.5542365E-17 Laplacian 0.5129782E-01 (-1/4)Del**2(Rho)) -0.1282445E-01 Diamond 0.1027493E-02 Metallicity 0.7825434E+00 Ellipticity -0.4966681E+00 Gb(Abramov) 0.1022225E-01 Vb(Abramov) -0.7620049E-02 Hb(Abramov) 0.2602203E-02 Ex_ueg -0.1908302E-02 Ec_ueg -0.4347128E-03 Delta_ex -0.2213888E-02 Delta_ec 0.1708239E-03 Delta_et -0.1656016E-02 Pxc 0.4389798E+01 Qxc -0.1296006E+02 3,+3 58 3 +1 -0.758284 1.252244 2.288854 Rho 0.2522569E-01 |GRAD(Rho)| 0.2247505E-16 GRAD(Rho)x 0.1225189E-16 GRAD(Rho)y 0.1881949E-16 GRAD(Rho)z 0.9195800E-18 Laplacian 0.9811523E-01 (-1/4)Del**2(Rho)) -0.2452881E-01 Diamond 0.1341715E-01 Metallicity 0.1523872E+01 Ellipticity -0.4651690E+01 Gb(Abramov) 0.2258233E-01 Vb(Abramov) -0.2063585E-01 Hb(Abramov) 0.1946477E-02 Ex_ueg -0.5463979E-02 Ec_ueg -0.1100084E-02 Delta_ex -0.6162515E-02 Delta_ec 0.1746373E-02 Delta_et -0.1543109E-01 Pxc 0.4966875E+01 Qxc -0.3528751E+01 3,+1 59 3 +1 0.682316 1.640180 0.018268 Rho 0.7585867E-02 |GRAD(Rho)| 0.1475429E-15 GRAD(Rho)x 0.1519974E-16 GRAD(Rho)y 0.5004978E-16 GRAD(Rho)z -0.1379598E-15 Laplacian 0.3157337E-01 (-1/4)Del**2(Rho)) -0.7893343E-02 Diamond 0.7395526E-03 Metallicity 0.6391963E+00 Ellipticity -0.1369951E+01 Gb(Abramov) 0.6103128E-02 Vb(Abramov) -0.4312913E-02 Hb(Abramov) 0.1790215E-02 Ex_ueg -0.1100843E-02 Ec_ueg -0.2598360E-03 Delta_ex -0.1412102E-02 Delta_ec 0.4702622E-03 Delta_et -0.3089915E-02 Pxc 0.4236683E+01 Qxc -0.3002798E+01 3,+1 60 3 +3 -0.019320 1.831398 2.580607 Rho 0.1177076E-01 |GRAD(Rho)| 0.3297151E-16 GRAD(Rho)x 0.3204786E-16 GRAD(Rho)y -0.7741417E-17 GRAD(Rho)z 0.3541656E-18 Laplacian 0.5322789E-01 (-1/4)Del**2(Rho)) -0.1330697E-01 Diamond 0.1089775E-02 Metallicity 0.7885237E+00 Ellipticity -0.5540458E+00 Gb(Abramov) 0.1062013E-01 Vb(Abramov) -0.7933278E-02 Hb(Abramov) 0.2686847E-02 Ex_ueg -0.1977536E-02 Ec_ueg -0.4489968E-03 Delta_ex -0.2310347E-02 Delta_ec 0.1681813E-03 Delta_et -0.1660912E-02 Pxc 0.4404343E+01 Qxc -0.1373724E+02 3,+3 61 3 +1 -0.019324 2.040168 2.865216 Rho 0.1227649E-01 |GRAD(Rho)| 0.1585038E-16 GRAD(Rho)x 0.2314544E-17 GRAD(Rho)y 0.1343009E-16 GRAD(Rho)z -0.8093823E-17 Laplacian 0.5728281E-01 (-1/4)Del**2(Rho)) -0.1432070E-01 Diamond 0.2024343E-02 Metallicity 0.7859212E+00 Ellipticity -0.1196834E+01 Gb(Abramov) 0.1142296E-01 Vb(Abramov) -0.8525215E-02 Hb(Abramov) 0.2897743E-02 Ex_ueg -0.2091625E-02 Ec_ueg -0.4723476E-03 Delta_ex -0.2736298E-02 Delta_ec 0.5714367E-03 Delta_et -0.4439359E-02 Pxc 0.4428148E+01 Qxc -0.4788454E+01 3,+1 62 3 +1 -0.002940 2.009953 -2.859343 Rho 0.1198101E-01 |GRAD(Rho)| 0.9459740E-16 GRAD(Rho)x -0.1034301E-16 GRAD(Rho)y 0.7816525E-16 GRAD(Rho)z 0.5226743E-16 Laplacian 0.5511062E-01 (-1/4)Del**2(Rho)) -0.1377765E-01 Diamond 0.1914886E-02 Metallicity 0.7843925E+00 Ellipticity -0.1214758E+01 Gb(Abramov) 0.1098628E-01 Vb(Abramov) -0.8194914E-02 Hb(Abramov) 0.2791370E-02 Ex_ueg -0.2024772E-02 Ec_ueg -0.4586923E-03 Delta_ex -0.2624219E-02 Delta_ec 0.5661123E-03 Delta_et -0.4358025E-02 Pxc 0.4414227E+01 Qxc -0.4635509E+01 3,+1 63 3 +1 -0.125441 2.081730 -1.646110 Rho 0.2317725E-01 |GRAD(Rho)| 0.5463203E-16 GRAD(Rho)x -0.3536902E-16 GRAD(Rho)y -0.4126867E-16 GRAD(Rho)z -0.5530699E-17 Laplacian 0.8890204E-01 (-1/4)Del**2(Rho)) -0.2222551E-01 Diamond 0.1074682E-01 Metallicity 0.1460398E+01 Ellipticity -0.4001873E+01 Gb(Abramov) 0.2022669E-01 Vb(Abramov) -0.1822787E-01 Hb(Abramov) 0.1998820E-02 Ex_ueg -0.4880537E-02 Ec_ueg -0.9973868E-03 Delta_ex -0.5451237E-02 Delta_ec 0.1566479E-02 Delta_et -0.1355604E-01 Pxc 0.4893325E+01 Qxc -0.3479930E+01 3,+1 64 3 +3 -0.034178 2.243448 0.016864 Rho 0.4340317E-02 |GRAD(Rho)| 0.2146324E-14 GRAD(Rho)x -0.3088633E-16 GRAD(Rho)y -0.1548694E-14 GRAD(Rho)z 0.1485699E-14 Laplacian 0.1804220E-01 (-1/4)Del**2(Rho)) -0.4510551E-02 Diamond 0.1342908E-03 Metallicity 0.4410888E+00 Ellipticity -0.3089353E+00 Gb(Abramov) 0.3338626E-02 Vb(Abramov) -0.2166702E-02 Hb(Abramov) 0.1171925E-02 Ex_ueg -0.5228940E-03 Ec_ueg -0.1186354E-03 Delta_ex -0.6336122E-03 Delta_ec 0.1404757E-03 Delta_et -0.9062931E-03 Pxc 0.4407573E+01 Qxc -0.4510475E+01 3,+3 65 3 +1 0.600985 1.104567 2.380303 Rho 0.2473883E-01 |GRAD(Rho)| 0.3693960E-16 GRAD(Rho)x 0.1992231E-16 GRAD(Rho)y -0.7900697E-17 GRAD(Rho)z 0.3008678E-16 Laplacian 0.9889309E-01 (-1/4)Del**2(Rho)) -0.2472327E-01 Diamond 0.1383109E-01 Metallicity 0.1463566E+01 Ellipticity -0.5815611E+01 Gb(Abramov) 0.2251287E-01 Vb(Abramov) -0.2030248E-01 Hb(Abramov) 0.2210399E-02 Ex_ueg -0.5323827E-02 Ec_ueg -0.1075574E-02 Delta_ex -0.6252628E-02 Delta_ec 0.1891025E-02 Delta_et -0.1659863E-01 Pxc 0.4949756E+01 Qxc -0.3306476E+01 3,+1 66 3 +1 -0.610018 1.002874 -2.431540 Rho 0.2396040E-01 |GRAD(Rho)| 0.2784480E-15 GRAD(Rho)x 0.2986041E-16 GRAD(Rho)y -0.1308726E-15 GRAD(Rho)z -0.2439550E-15 Laplacian 0.9227949E-01 (-1/4)Del**2(Rho)) -0.2306987E-01 Diamond 0.1137864E-01 Metallicity 0.1487070E+01 Ellipticity -0.3569151E+01 Gb(Abramov) 0.2109767E-01 Vb(Abramov) -0.1912546E-01 Hb(Abramov) 0.1972204E-02 Ex_ueg -0.5101648E-02 Ec_ueg -0.1036516E-02 Delta_ex -0.5674040E-02 Delta_ec 0.1564854E-02 Delta_et -0.1367030E-01 Pxc 0.4921921E+01 Qxc -0.3625923E+01 3,+1 67 3 +1 0.119373 2.090586 1.683624 Rho 0.2176902E-01 |GRAD(Rho)| 0.2874511E-10 GRAD(Rho)x 0.2810232E-10 GRAD(Rho)y -0.5140821E-11 GRAD(Rho)z -0.3180060E-11 Laplacian 0.8158105E-01 (-1/4)Del**2(Rho)) -0.2039526E-01 Diamond 0.8785559E-02 Metallicity 0.1433581E+01 Ellipticity -0.3431038E+01 Gb(Abramov) 0.1846988E-01 Vb(Abramov) -0.1654450E-01 Hb(Abramov) 0.1925379E-02 Ex_ueg -0.4489214E-02 Ec_ueg -0.9274573E-03 Delta_ex -0.4886100E-02 Delta_ec 0.1376314E-02 Delta_et -0.1174306E-01 Pxc 0.4840346E+01 Qxc -0.3550136E+01 3,+1 68 3 +1 -0.023245 2.986351 -0.161234 Rho 0.5660668E-02 |GRAD(Rho)| 0.4854034E-17 GRAD(Rho)x 0.4768068E-17 GRAD(Rho)y -0.2105274E-18 GRAD(Rho)z 0.8847921E-18 Laplacian 0.2341117E-01 (-1/4)Del**2(Rho)) -0.5852794E-02 Diamond 0.6411899E-03 Metallicity 0.5292198E+00 Ellipticity -0.3216268E+01 Gb(Abramov) 0.4418098E-02 Vb(Abramov) -0.2983403E-02 Hb(Abramov) 0.1434695E-02 Ex_ueg -0.7450899E-03 Ec_ueg -0.1754539E-03 Delta_ex -0.1189366E-02 Delta_ec 0.7316869E-03 Delta_et -0.4126564E-02 Pxc 0.4246642E+01 Qxc -0.1625512E+01 3,+1 69 3 +1 2.095966 0.021658 -2.082407 Rho 0.4730899E-02 |GRAD(Rho)| 0.2239512E-13 GRAD(Rho)x -0.2045460E-14 GRAD(Rho)y 0.1623017E-13 GRAD(Rho)z -0.1529508E-13 Laplacian 0.1926912E-01 (-1/4)Del**2(Rho)) -0.4817279E-02 Diamond 0.4633212E-03 Metallicity 0.4767867E+00 Ellipticity -0.9471124E+01 Gb(Abramov) 0.3594322E-02 Vb(Abramov) -0.2371365E-02 Hb(Abramov) 0.1222957E-02 Ex_ueg -0.5865567E-03 Ec_ueg -0.1353507E-03 Delta_ex -0.9940611E-03 Delta_ec 0.6891630E-03 Delta_et -0.3647528E-02 Pxc 0.4333605E+01 Qxc -0.1442418E+01 3,+1 70 3 +3 1.660913 -0.019312 -1.614059 Rho 0.3970012E-02 |GRAD(Rho)| 0.9752115E-16 GRAD(Rho)x 0.1099740E-17 GRAD(Rho)y -0.3980457E-16 GRAD(Rho)z 0.8902113E-16 Laplacian 0.1657481E-01 (-1/4)Del**2(Rho)) -0.4143702E-02 Diamond 0.1258260E-03 Metallicity 0.4138259E+00 Ellipticity -0.2638761E+00 Gb(Abramov) 0.3048263E-02 Vb(Abramov) -0.1952824E-02 Hb(Abramov) 0.1095439E-02 Ex_ueg -0.4642738E-03 Ec_ueg -0.1028611E-03 Delta_ex -0.5896537E-03 Delta_ec 0.1663143E-03 Delta_et -0.9891452E-03 Pxc 0.4513599E+01 Qxc -0.3545419E+01 3,+3 71 3 +1 -1.121866 -0.876183 -1.649016 Rho 0.5479482E-02 |GRAD(Rho)| 0.1736087E-16 GRAD(Rho)x -0.2669332E-17 GRAD(Rho)y 0.9983077E-19 GRAD(Rho)z 0.1715414E-16 Laplacian 0.2095227E-01 (-1/4)Del**2(Rho)) -0.5238068E-02 Diamond 0.5751109E-03 Metallicity 0.5601201E+00 Ellipticity -0.7142736E+01 Gb(Abramov) 0.3981037E-02 Vb(Abramov) -0.2724005E-02 Hb(Abramov) 0.1257032E-02 Ex_ueg -0.7134623E-03 Ec_ueg -0.1676049E-03 Delta_ex -0.1078895E-02 Delta_ec 0.6927505E-03 Delta_et -0.3853830E-02 Pxc 0.4256812E+01 Qxc -0.1557408E+01 3,+1 72 3 +3 1.527242 1.003435 0.048821 Rho 0.4035935E-02 |GRAD(Rho)| 0.4554025E-17 GRAD(Rho)x 0.2072680E-17 GRAD(Rho)y -0.6568534E-19 GRAD(Rho)z 0.4054483E-17 Laplacian 0.1651216E-01 (-1/4)Del**2(Rho)) -0.4128041E-02 Diamond 0.9882182E-04 Metallicity 0.4269557E+00 Ellipticity -0.2080505E+00 Gb(Abramov) 0.3045776E-02 Vb(Abramov) -0.1963510E-02 Hb(Abramov) 0.1082265E-02 Ex_ueg -0.4745813E-03 Ec_ueg -0.1056640E-03 Delta_ex -0.5535725E-03 Delta_ec 0.1009317E-03 Delta_et -0.6863928E-03 Pxc 0.4491418E+01 Qxc -0.5484626E+01 3,+3 73 3 +1 -1.124802 -0.828635 1.661505 Rho 0.6107982E-02 |GRAD(Rho)| 0.2766757E-16 GRAD(Rho)x 0.7187127E-17 GRAD(Rho)y 0.2219565E-16 GRAD(Rho)z 0.1487254E-16 Laplacian 0.2342354E-01 (-1/4)Del**2(Rho)) -0.5855885E-02 Diamond 0.6906222E-03 Metallicity 0.6004224E+00 Ellipticity -0.4133970E+01 Gb(Abramov) 0.4489924E-02 Vb(Abramov) -0.3123963E-02 Hb(Abramov) 0.1365961E-02 Ex_ueg -0.8246102E-03 Ec_ueg -0.1949010E-03 Delta_ex -0.1193810E-02 Delta_ec 0.7066203E-03 Delta_et -0.4086962E-02 Pxc 0.4230918E+01 Qxc -0.1689464E+01 3,+1 74 3 +1 0.748370 -0.609103 1.539388 Rho 0.9439721E-02 |GRAD(Rho)| 0.1899900E-16 GRAD(Rho)x -0.2044222E-18 GRAD(Rho)y -0.6586723E-18 GRAD(Rho)z -0.1898648E-16 Laplacian 0.4066576E-01 (-1/4)Del**2(Rho)) -0.1016644E-01 Diamond 0.1251140E-02 Metallicity 0.7144681E+00 Ellipticity -0.1387257E+01 Gb(Abramov) 0.7988226E-02 Vb(Abramov) -0.5810012E-02 Hb(Abramov) 0.2178214E-02 Ex_ueg -0.1473434E-02 Ec_ueg -0.3427064E-03 Delta_ex -0.1908436E-02 Delta_ec 0.5831984E-03 Delta_et -0.4073833E-02 Pxc 0.4299405E+01 Qxc -0.3272361E+01 3,+1 75 3 +3 1.715701 -0.008906 1.617085 Rho 0.3951832E-02 |GRAD(Rho)| 0.8249960E-17 GRAD(Rho)x 0.5822103E-17 GRAD(Rho)y 0.4885336E-17 GRAD(Rho)z -0.3209120E-17 Laplacian 0.1652904E-01 (-1/4)Del**2(Rho)) -0.4132260E-02 Diamond 0.1261613E-03 Metallicity 0.4118095E+00 Ellipticity -0.2032669E+00 Gb(Abramov) 0.3038458E-02 Vb(Abramov) -0.1944655E-02 Hb(Abramov) 0.1093803E-02 Ex_ueg -0.4614412E-03 Ec_ueg -0.1020885E-03 Delta_ex -0.5892092E-03 Delta_ec 0.1691672E-03 Delta_et -0.1000681E-02 Pxc 0.4520010E+01 Qxc -0.3482999E+01 3,+3 76 3 +1 1.604840 0.467533 0.837754 Rho 0.6525769E-02 |GRAD(Rho)| 0.7429911E-16 GRAD(Rho)x 0.1829158E-16 GRAD(Rho)y -0.7198081E-16 GRAD(Rho)z -0.2130321E-17 Laplacian 0.2612099E-01 (-1/4)Del**2(Rho)) -0.6530248E-02 Diamond 0.5087398E-03 Metallicity 0.6011871E+00 Ellipticity -0.1374757E+01 Gb(Abramov) 0.5007815E-02 Vb(Abramov) -0.3485383E-02 Hb(Abramov) 0.1522432E-02 Ex_ueg -0.9006595E-03 Ec_ueg -0.2131524E-03 Delta_ex -0.1132337E-02 Delta_ec 0.4007055E-03 Delta_et -0.2520757E-02 Pxc 0.4225425E+01 Qxc -0.2825857E+01 3,+1 77 3 +1 2.136502 -0.022799 2.070646 Rho 0.4619170E-02 |GRAD(Rho)| 0.2207401E-16 GRAD(Rho)x 0.1323114E-16 GRAD(Rho)y -0.1492472E-16 GRAD(Rho)z -0.9457896E-17 Laplacian 0.1874122E-01 (-1/4)Del**2(Rho)) -0.4685306E-02 Diamond 0.4200195E-03 Metallicity 0.4710733E+00 Ellipticity -0.4402185E+01 Gb(Abramov) 0.3491391E-02 Vb(Abramov) -0.2297476E-02 Hb(Abramov) 0.1193915E-02 Ex_ueg -0.5681596E-03 Ec_ueg -0.1305611E-03 Delta_ex -0.9457282E-03 Delta_ec 0.6401060E-03 Delta_et -0.3374157E-02 Pxc 0.4351675E+01 Qxc -0.1477456E+01 3,+1 78 3 +1 2.510007 1.780222 0.047825 Rho 0.1262153E-01 |GRAD(Rho)| 0.2957976E-16 GRAD(Rho)x -0.1411440E-16 GRAD(Rho)y 0.1476871E-16 GRAD(Rho)z 0.2139232E-16 Laplacian 0.6275469E-01 (-1/4)Del**2(Rho)) -0.1568867E-01 Diamond 0.2641218E-02 Metallicity 0.7513119E+00 Ellipticity -0.1263378E+01 Gb(Abramov) 0.1242363E-01 Vb(Abramov) -0.9158586E-02 Hb(Abramov) 0.3265043E-02 Ex_ueg -0.2170373E-02 Ec_ueg -0.4883365E-03 Delta_ex -0.3111591E-02 Delta_ec 0.7886251E-03 Delta_et -0.6006055E-02 Pxc 0.4444421E+01 Qxc -0.3945590E+01 3,+1 79 3 -1 2.444064 1.797246 1.584392 Rho 0.1675240E+00 |GRAD(Rho)| 0.1034499E-08 GRAD(Rho)x 0.6809731E-09 GRAD(Rho)y -0.7119076E-09 GRAD(Rho)z -0.3156762E-09 Laplacian 0.6958155E+00 (-1/4)Del**2(Rho)) -0.1739539E+00 Diamond 0.1605948E+01 Metallicity 0.5041742E+01 Ellipticity 0.2758046E-01 Gb(Abramov) 0.2621410E+00 Vb(Abramov) -0.3503282E+00 Hb(Abramov) -0.8818714E-01 Ex_ueg -0.6820575E-01 Ec_ueg -0.9574581E-02 Delta_ex -0.7676031E-01 Delta_ec 0.1710374E-01 Delta_et -0.2307857E+00 Pxc 0.7123627E+01 Qxc -0.4487926E+01 3,-1 80 3 -1 0.617022 0.801249 3.461946 Rho 0.8843744E-01 |GRAD(Rho)| 0.3146280E-14 GRAD(Rho)x -0.3127879E-14 GRAD(Rho)y -0.3117149E-15 GRAD(Rho)z 0.1352256E-15 Laplacian 0.3574200E+00 (-1/4)Del**2(Rho)) -0.8935501E-01 Diamond 0.3798940E+00 Metallicity 0.3384500E+01 Ellipticity 0.1577297E-01 Gb(Abramov) 0.1099737E+00 Vb(Abramov) -0.1305923E+00 Hb(Abramov) -0.2061867E-01 Ex_ueg -0.2910046E-01 Ec_ueg -0.4630129E-02 Delta_ex -0.3379000E-01 Delta_ec 0.1011557E-01 Delta_et -0.1223992E+00 Pxc 0.6285022E+01 Qxc -0.3340394E+01 3,-1 81 3 +1 0.775805 -0.605819 -1.554209 Rho 0.8240966E-02 |GRAD(Rho)| 0.7679571E-17 GRAD(Rho)x -0.2891581E-17 GRAD(Rho)y 0.7100990E-18 GRAD(Rho)z -0.7078865E-17 Laplacian 0.3467206E-01 (-1/4)Del**2(Rho)) -0.8668015E-02 Diamond 0.9263228E-03 Metallicity 0.6682367E+00 Ellipticity -0.1406001E+01 Gb(Abramov) 0.6744058E-02 Vb(Abramov) -0.4820100E-02 Hb(Abramov) 0.1923957E-02 Ex_ueg -0.1229389E-02 Ec_ueg -0.2889447E-03 Delta_ex -0.1591223E-02 Delta_ec 0.5311747E-03 Delta_et -0.3555296E-02 Pxc 0.4254755E+01 Qxc -0.2995667E+01 3,+1 82 3 -1 2.348492 3.170563 2.231776 Rho 0.2287567E+00 |GRAD(Rho)| 0.2742269E-15 GRAD(Rho)x -0.2314772E-16 GRAD(Rho)y -0.2567391E-15 GRAD(Rho)z 0.9353954E-16 Laplacian 0.8319645E+00 (-1/4)Del**2(Rho)) -0.2079911E+00 Diamond 0.2785686E+01 Metallicity 0.7087036E+01 Ellipticity 0.4599624E-02 Gb(Abramov) 0.3843342E+00 Vb(Abramov) -0.5606772E+00 Hb(Abramov) -0.1763431E+00 Ex_ueg -0.1033277E+00 Ec_ueg -0.1366536E-01 Delta_ex -0.9931720E-01 Delta_ec 0.1872370E-01 Delta_et -0.2592047E+00 Pxc 0.7561287E+01 Qxc -0.5304359E+01 3,-1 83 3 -1 2.262365 3.204860 -2.189834 Rho 0.2277442E+00 |GRAD(Rho)| 0.2557820E-10 GRAD(Rho)x -0.1585254E-10 GRAD(Rho)y -0.1817833E-10 GRAD(Rho)z 0.8514080E-11 Laplacian 0.8323803E+00 (-1/4)Del**2(Rho)) -0.2080951E+00 Diamond 0.2771643E+01 Metallicity 0.7031321E+01 Ellipticity 0.1719299E-02 Gb(Abramov) 0.3825939E+00 Vb(Abramov) -0.5570928E+00 Hb(Abramov) -0.1744988E+00 Ex_ueg -0.1027184E+00 Ec_ueg -0.1359602E-01 Delta_ex -0.9924910E-01 Delta_ec 0.1875096E-01 Delta_et -0.2595005E+00 Pxc 0.7555033E+01 Qxc -0.5293013E+01 3,-1 84 3 +1 1.715908 -2.184228 -0.212861 Rho 0.2476933E-01 |GRAD(Rho)| 0.1096001E-11 GRAD(Rho)x 0.4966991E-12 GRAD(Rho)y -0.9354485E-12 GRAD(Rho)z -0.2818598E-12 Laplacian 0.9534946E-01 (-1/4)Del**2(Rho)) -0.2383737E-01 Diamond 0.1197669E-01 Metallicity 0.1521080E+01 Ellipticity -0.3349844E+01 Gb(Abramov) 0.2193467E-01 Vb(Abramov) -0.2003197E-01 Hb(Abramov) 0.1902700E-02 Ex_ueg -0.5332580E-02 Ec_ueg -0.1077107E-02 Delta_ex -0.5878632E-02 Delta_ec 0.1552077E-02 Delta_et -0.1368514E-01 Pxc 0.4950835E+01 Qxc -0.3787591E+01 3,+1 85 3 -1 3.597253 -0.830109 -0.756677 Rho 0.1849752E+00 |GRAD(Rho)| 0.1101003E-12 GRAD(Rho)x 0.1559101E-13 GRAD(Rho)y 0.7554065E-13 GRAD(Rho)z 0.7856601E-13 Laplacian 0.7185331E+00 (-1/4)Del**2(Rho)) -0.1796333E+00 Diamond 0.1869139E+01 Metallicity 0.5759110E+01 Ellipticity 0.4425711E-01 Gb(Abramov) 0.2921768E+00 Vb(Abramov) -0.4047204E+00 Hb(Abramov) -0.1125436E+00 Ex_ueg -0.7784002E-01 Ec_ueg -0.1071889E-01 Delta_ex -0.8127272E-01 Delta_ec 0.1722552E-01 Delta_et -0.2349873E+00 Pxc 0.7261946E+01 Qxc -0.4718158E+01 3,-1 86 3 -1 3.564074 -0.815648 0.693569 Rho 0.1748470E+00 |GRAD(Rho)| 0.1667014E-14 GRAD(Rho)x 0.1603996E-14 GRAD(Rho)y 0.1710600E-15 GRAD(Rho)z 0.4205620E-15 Laplacian 0.6747579E+00 (-1/4)Del**2(Rho)) -0.1686895E+00 Diamond 0.1645306E+01 Metallicity 0.5583358E+01 Ellipticity 0.3622618E-01 Gb(Abramov) 0.2694353E+00 Vb(Abramov) -0.3701811E+00 Hb(Abramov) -0.1007458E+00 Ex_ueg -0.7220977E-01 Ec_ueg -0.1005262E-01 Delta_ex -0.7528605E-01 Delta_ec 0.1648789E-01 Delta_et -0.2238073E+00 Pxc 0.7183176E+01 Qxc -0.4566143E+01 3,-1 87 3 -1 4.586073 0.062716 -0.037180 Rho 0.2276236E+00 |GRAD(Rho)| 0.4914890E-15 GRAD(Rho)x -0.4180684E-15 GRAD(Rho)y 0.1743397E-15 GRAD(Rho)z 0.1907510E-15 Laplacian 0.8268102E+00 (-1/4)Del**2(Rho)) -0.2067026E+00 Diamond 0.2755105E+01 Metallicity 0.7072444E+01 Ellipticity 0.1964073E-02 Gb(Abramov) 0.3814504E+00 Vb(Abramov) -0.5561983E+00 Hb(Abramov) -0.1747479E+00 Ex_ueg -0.1026459E+00 Ec_ueg -0.1358777E-01 Delta_ex -0.9859290E-01 Delta_ec 0.1866671E-01 Delta_et -0.2584854E+00 Pxc 0.7554286E+01 Qxc -0.5281750E+01 3,-1 88 3 -1 2.404121 -0.566918 -0.012122 Rho 0.3192203E-01 |GRAD(Rho)| 0.6251294E-16 GRAD(Rho)x -0.5746155E-16 GRAD(Rho)y -0.2454664E-16 GRAD(Rho)z 0.1870997E-17 Laplacian 0.1172293E+00 (-1/4)Del**2(Rho)) -0.2930732E-01 Diamond 0.3079330E-01 Metallicity 0.1888258E+01 Ellipticity 0.6472484E-01 Gb(Abramov) 0.2876151E-01 Vb(Abramov) -0.2821570E-01 Hb(Abramov) 0.5458106E-03 Ex_ueg -0.7478924E-02 Ec_ueg -0.1443168E-02 Delta_ex -0.8517607E-02 Delta_ec 0.3294080E-02 Delta_et -0.3078468E-01 Pxc 0.5182298E+01 Qxc -0.2585732E+01 3,-1 89 3 -1 -3.048964 1.173403 0.598981 Rho 0.3096345E+00 |GRAD(Rho)| 0.4546616E-14 GRAD(Rho)x 0.3712474E-14 GRAD(Rho)y 0.1483209E-14 GRAD(Rho)z 0.2165491E-14 Laplacian -0.1534626E+01 (-1/4)Del**2(Rho)) 0.3836565E+00 Diamond 0.5263883E+01 Metallicity -0.6363452E+01 Ellipticity 0.5047808E-02 Gb(Abramov) 0.1511256E+00 Vb(Abramov) -0.6859078E+00 Hb(Abramov) -0.5347821E+00 Ex_ueg -0.1547097E+00 Ec_ueg -0.1938574E-01 Delta_ex 0.1504454E+00 Delta_ec 0.5427988E-01 Delta_et -0.1268536E+01 Pxc 0.7980591E+01 Qxc 0.2771661E+01 3,-1 90 3 -1 -2.491258 1.808225 -1.567262 Rho 0.2096836E+00 |GRAD(Rho)| 0.9917372E-15 GRAD(Rho)x -0.6652122E-15 GRAD(Rho)y 0.6121948E-15 GRAD(Rho)z -0.4077413E-15 Laplacian 0.8153270E+00 (-1/4)Del**2(Rho)) -0.2038318E+00 Diamond 0.2430904E+01 Metallicity 0.6254926E+01 Ellipticity 0.2002930E-01 Gb(Abramov) 0.3483799E+00 Vb(Abramov) -0.4929281E+00 Hb(Abramov) -0.1445482E+00 Ex_ueg -0.9200351E-01 Ec_ueg -0.1236866E-01 Delta_ex -0.9499099E-01 Delta_ec 0.1849349E-01 Delta_et -0.2535367E+00 Pxc 0.7438438E+01 Qxc -0.5136456E+01 3,-1 91 3 -1 -2.406051 1.927818 1.586385 Rho 0.1404514E+00 |GRAD(Rho)| 0.1560220E-13 GRAD(Rho)x 0.7242471E-14 GRAD(Rho)y 0.5240789E-14 GRAD(Rho)z -0.1278708E-13 Laplacian 0.5313200E+00 (-1/4)Del**2(Rho)) -0.1328300E+00 Diamond 0.1008922E+01 Metallicity 0.4921911E+01 Ellipticity 0.1103097E+00 Gb(Abramov) 0.1975163E+00 Vb(Abramov) -0.2622025E+00 Hb(Abramov) -0.6468625E-01 Ex_ueg -0.5392041E-01 Ec_ueg -0.7835096E-02 Delta_ex -0.5629981E-01 Delta_ec 0.1397251E-01 Delta_et -0.1848092E+00 Pxc 0.6881907E+01 Qxc -0.4029326E+01 3,-1 92 3 -1 -1.174944 -0.930743 -1.643181 Rho 0.5481298E-02 |GRAD(Rho)| 0.8098164E-16 GRAD(Rho)x 0.6055102E-16 GRAD(Rho)y 0.4990452E-16 GRAD(Rho)z 0.2002842E-16 Laplacian 0.2076853E-01 (-1/4)Del**2(Rho)) -0.5192132E-02 Diamond 0.6210659E-03 Metallicity 0.5653878E+00 Ellipticity 0.5759134E+01 Gb(Abramov) 0.3950683E-02 Vb(Abramov) -0.2709233E-02 Hb(Abramov) 0.1241449E-02 Ex_ueg -0.7137776E-03 Ec_ueg -0.1676834E-03 Delta_ex -0.1111187E-02 Delta_ec 0.7611007E-03 Delta_et -0.4206154E-02 Pxc 0.4256697E+01 Qxc -0.1459974E+01 3,-1 93 3 -1 -1.230614 -0.930708 1.651542 Rho 0.6122467E-02 |GRAD(Rho)| 0.7697955E-17 GRAD(Rho)x 0.4552802E-20 GRAD(Rho)y -0.1985128E-17 GRAD(Rho)z 0.7437591E-17 Laplacian 0.2316412E-01 (-1/4)Del**2(Rho)) -0.5791031E-02 Diamond 0.8089405E-03 Metallicity 0.6095481E+00 Ellipticity 0.2779513E+01 Gb(Abramov) 0.4449006E-02 Vb(Abramov) -0.3106981E-02 Hb(Abramov) 0.1342025E-02 Ex_ueg -0.8272186E-03 Ec_ueg -0.1955324E-03 Delta_ex -0.1268894E-02 Delta_ec 0.8554489E-03 Delta_et -0.4886973E-02 Pxc 0.4230596E+01 Qxc -0.1483307E+01 3,-1 94 3 -1 -0.780915 -0.643343 -3.393281 Rho 0.2159559E+00 |GRAD(Rho)| 0.4150812E-15 GRAD(Rho)x 0.3600093E-15 GRAD(Rho)y 0.1709787E-15 GRAD(Rho)z -0.1159825E-15 Laplacian 0.8354063E+00 (-1/4)Del**2(Rho)) -0.2088516E+00 Diamond 0.2574932E+01 Metallicity 0.6411955E+01 Ellipticity 0.1283818E-01 Gb(Abramov) 0.3624255E+00 Vb(Abramov) -0.5159995E+00 Hb(Abramov) -0.1535740E+00 Ex_ueg -0.9569115E-01 Ec_ueg -0.1279287E-01 Delta_ex -0.9803856E-01 Delta_ec 0.1872917E-01 Delta_et -0.2569771E+00 Pxc 0.7480037E+01 Qxc -0.5234538E+01 3,-1 95 3 -1 -0.098018 0.240482 0.528665 Rho 0.1787915E+00 |GRAD(Rho)| 0.1553200E-15 GRAD(Rho)x -0.2245759E-16 GRAD(Rho)y -0.1086055E-15 GRAD(Rho)z -0.1087419E-15 Laplacian 0.4860732E+00 (-1/4)Del**2(Rho)) -0.1215183E+00 Diamond 0.1357613E+01 Metallicity 0.8044328E+01 Ellipticity 0.7988481E-02 Gb(Abramov) 0.2439344E+00 Vb(Abramov) -0.3663504E+00 Hb(Abramov) -0.1224161E+00 Ex_ueg -0.7438996E-01 Ec_ueg -0.1031141E-01 Delta_ex -0.5564328E-01 Delta_ec 0.1378132E-01 Delta_et -0.1933504E+00 Pxc 0.7214334E+01 Qxc -0.4037587E+01 3,-1 96 3 -1 -0.867391 -0.619476 3.365103 Rho 0.2276547E+00 |GRAD(Rho)| 0.8398152E-15 GRAD(Rho)x 0.7304812E-15 GRAD(Rho)y 0.4075516E-15 GRAD(Rho)z 0.7475574E-16 Laplacian 0.8916036E+00 (-1/4)Del**2(Rho)) -0.2229009E+00 Diamond 0.2921271E+01 Metallicity 0.6559980E+01 Ellipticity 0.1055657E-01 Gb(Abramov) 0.3923048E+00 Vb(Abramov) -0.5617087E+00 Hb(Abramov) -0.1694039E+00 Ex_ueg -0.1026646E+00 Ec_ueg -0.1358990E-01 Delta_ex -0.1060361E+00 Delta_ec 0.1961657E-01 Delta_et -0.2695396E+00 Pxc 0.7554479E+01 Qxc -0.5405435E+01 3,-1 97 3 -1 -0.096825 0.393664 2.367616 Rho 0.4938051E-01 |GRAD(Rho)| 0.2476223E-15 GRAD(Rho)x -0.1604050E-16 GRAD(Rho)y -0.8833558E-16 GRAD(Rho)z 0.2307733E-15 Laplacian 0.1839339E+00 (-1/4)Del**2(Rho)) -0.4598348E-01 Diamond 0.9121352E-01 Metallicity 0.2490065E+01 Ellipticity 0.2058872E-01 Gb(Abramov) 0.4973929E-01 Vb(Abramov) -0.5349511E-01 Hb(Abramov) -0.3755816E-02 Ex_ueg -0.1338009E-01 Ec_ueg -0.2380660E-02 Delta_ex -0.1507244E-01 Delta_ec 0.5444972E-02 Delta_et -0.5721948E-01 Pxc 0.5620331E+01 Qxc -0.2768139E+01 3,-1 98 3 -1 -0.928114 1.606240 -1.526589 Rho 0.4055232E-01 |GRAD(Rho)| 0.3373152E-16 GRAD(Rho)x -0.1636171E-16 GRAD(Rho)y -0.2929400E-16 GRAD(Rho)z -0.3460024E-17 Laplacian 0.1500583E+00 (-1/4)Del**2(Rho)) -0.3751457E-01 Diamond 0.5621299E-01 Metallicity 0.2198093E+01 Ellipticity 0.1096958E-01 Gb(Abramov) 0.3875313E-01 Vb(Abramov) -0.3999169E-01 Hb(Abramov) -0.1238561E-02 Ex_ueg -0.1028978E-01 Ec_ueg -0.1899715E-02 Delta_ex -0.1166454E-01 Delta_ec 0.4375300E-02 Delta_et -0.4363113E-01 Pxc 0.5416484E+01 Qxc -0.2665997E+01 3,-1 99 3 +1 -0.796951 1.653617 0.029882 Rho 0.7786545E-02 |GRAD(Rho)| 0.6692066E-17 GRAD(Rho)x 0.3311899E-18 GRAD(Rho)y -0.1087590E-17 GRAD(Rho)z -0.6594787E-17 Laplacian 0.3212473E-01 (-1/4)Del**2(Rho)) -0.8031182E-02 Diamond 0.7699365E-03 Metallicity 0.6561680E+00 Ellipticity -0.1373547E+01 Gb(Abramov) 0.6232422E-02 Vb(Abramov) -0.4433662E-02 Hb(Abramov) 0.1798760E-02 Ex_ueg -0.1139842E-02 Ec_ueg -0.2687322E-03 Delta_ex -0.1441091E-02 Delta_ec 0.4695426E-03 Delta_et -0.3113466E-02 Pxc 0.4241555E+01 Qxc -0.3069137E+01 3,+1 100 3 -1 -0.857758 1.690274 1.562144 Rho 0.3685307E-01 |GRAD(Rho)| 0.3552630E-14 GRAD(Rho)x 0.3545869E-14 GRAD(Rho)y -0.1406837E-16 GRAD(Rho)z 0.2186278E-15 Laplacian 0.1356959E+00 (-1/4)Del**2(Rho)) -0.3392397E-01 Diamond 0.4387028E-01 Metallicity 0.2072538E+01 Ellipticity 0.2580512E-01 Gb(Abramov) 0.3433410E-01 Vb(Abramov) -0.3474423E-01 Hb(Abramov) -0.4101296E-03 Ex_ueg -0.9057672E-02 Ec_ueg -0.1702220E-02 Delta_ex -0.1025129E-01 Delta_ec 0.3871011E-02 Delta_et -0.3761515E-01 Pxc 0.5321093E+01 Qxc -0.2648221E+01 3,-1 101 3 -1 0.846557 2.969490 1.995699 Rho 0.1201815E+00 |GRAD(Rho)| 0.2458967E-14 GRAD(Rho)x 0.2221896E-14 GRAD(Rho)y -0.1048098E-14 GRAD(Rho)z -0.1057571E-15 Laplacian 0.4794107E+00 (-1/4)Del**2(Rho)) -0.1198527E+00 Diamond 0.7488697E+00 Metallicity 0.4206957E+01 Ellipticity 0.1200450E-01 Gb(Abramov) 0.1639376E+00 Vb(Abramov) -0.2080226E+00 Hb(Abramov) -0.4408495E-01 Ex_ueg -0.4380279E-01 Ec_ueg -0.6563025E-02 Delta_ex -0.4885375E-01 Delta_ec 0.1293795E-01 Delta_et -0.1665139E+00 Pxc 0.6674177E+01 Qxc -0.3776004E+01 3,-1 102 3 -1 0.773004 2.976193 -1.962740 Rho 0.1621686E+00 |GRAD(Rho)| 0.3298789E-14 GRAD(Rho)x 0.2961688E-14 GRAD(Rho)y -0.1449551E-14 GRAD(Rho)z 0.9599933E-16 Laplacian 0.6362808E+00 (-1/4)Del**2(Rho)) -0.1590702E+00 Diamond 0.1419257E+01 Metallicity 0.5222868E+01 Ellipticity 0.3865650E-01 Gb(Abramov) 0.2445139E+00 Vb(Abramov) -0.3299577E+00 Hb(Abramov) -0.8544372E-01 Ex_ueg -0.6531419E-01 Ec_ueg -0.9226978E-02 Delta_ex -0.6968900E-01 Delta_ec 0.1588181E-01 Delta_et -0.2137428E+00 Pxc 0.7078611E+01 Qxc -0.4387977E+01 3,-1 103 3 -1 0.950359 -3.038600 -1.740628 Rho 0.2167483E+00 |GRAD(Rho)| 0.4574521E-15 GRAD(Rho)x 0.3960591E-15 GRAD(Rho)y 0.2287124E-15 GRAD(Rho)z 0.9501169E-17 Laplacian 0.8349648E+00 (-1/4)Del**2(Rho)) -0.2087412E+00 Diamond 0.2586256E+01 Metallicity 0.6454628E+01 Ellipticity 0.1144078E-01 Gb(Abramov) 0.3637186E+00 Vb(Abramov) -0.5186960E+00 Hb(Abramov) -0.1549774E+00 Ex_ueg -0.9615962E-01 Ec_ueg -0.1284662E-01 Delta_ex -0.9808772E-01 Delta_ec 0.1871411E-01 Delta_et -0.2568782E+00 Pxc 0.7485207E+01 Qxc -0.5241378E+01 3,-1 104 3 -1 0.929648 -3.024185 1.682644 Rho 0.2262836E+00 |GRAD(Rho)| 0.3945609E-15 GRAD(Rho)x -0.7209944E-16 GRAD(Rho)y -0.3788202E-15 GRAD(Rho)z 0.8351745E-16 Laplacian 0.8826463E+00 (-1/4)Del**2(Rho)) -0.2206616E+00 Diamond 0.2872829E+01 Metallicity 0.6560169E+01 Ellipticity 0.9464511E-02 Gb(Abramov) 0.3883706E+00 Vb(Abramov) -0.5560796E+00 Hb(Abramov) -0.1677090E+00 Ex_ueg -0.1018410E+00 Ec_ueg -0.1349610E-01 Delta_ex -0.1048165E+00 Delta_ec 0.1947278E-01 Delta_et -0.2675779E+00 Pxc 0.7545959E+01 Qxc -0.5382721E+01 3,-1 105 3 +1 -0.254373 -2.069960 -2.549264 Rho 0.6318875E-02 |GRAD(Rho)| 0.8818362E-17 GRAD(Rho)x -0.4287247E-17 GRAD(Rho)y -0.6981543E-17 GRAD(Rho)z -0.3262066E-17 Laplacian 0.2805162E-01 (-1/4)Del**2(Rho)) -0.7012905E-02 Diamond 0.8219169E-03 Metallicity 0.5305440E+00 Ellipticity -0.2013904E+01 Gb(Abramov) 0.5295379E-02 Vb(Abramov) -0.3577853E-02 Hb(Abramov) 0.1717526E-02 Ex_ueg -0.8627892E-03 Ec_ueg -0.2041035E-03 Delta_ex -0.1409731E-02 Delta_ec 0.7930337E-03 Delta_et -0.4655034E-02 Pxc 0.4227214E+01 Qxc -0.1777644E+01 3,+1 106 3 -1 1.493044 -1.802705 -0.857246 Rho 0.3669546E-01 |GRAD(Rho)| 0.2901300E-16 GRAD(Rho)x -0.2929993E-17 GRAD(Rho)y 0.7662048E-17 GRAD(Rho)z -0.2782916E-16 Laplacian 0.1398975E+00 (-1/4)Del**2(Rho)) -0.3497436E-01 Diamond 0.4752138E-01 Metallicity 0.1995985E+01 Ellipticity 0.4224827E-01 Gb(Abramov) 0.3495096E-01 Vb(Abramov) -0.3492756E-01 Hb(Abramov) 0.2340280E-04 Ex_ueg -0.9006061E-02 Ec_ueg -0.1693864E-02 Delta_ex -0.1072385E-01 Delta_ec 0.4288057E-02 Delta_et -0.4163805E-01 Pxc 0.5316874E+01 Qxc -0.2500864E+01 3,-1 107 3 +1 2.980736 -2.010488 -0.033060 Rho 0.1208768E-01 |GRAD(Rho)| 0.1584665E-13 GRAD(Rho)x -0.3957002E-14 GRAD(Rho)y -0.8679326E-14 GRAD(Rho)z -0.1265415E-13 Laplacian 0.5516724E-01 (-1/4)Del**2(Rho)) -0.1379181E-01 Diamond 0.1976312E-02 Metallicity 0.7952495E+00 Ellipticity -0.1240280E+01 Gb(Abramov) 0.1102253E-01 Vb(Abramov) -0.8253247E-02 Hb(Abramov) 0.2769282E-02 Ex_ueg -0.2048844E-02 Ec_ueg -0.4636181E-03 Delta_ex -0.2643540E-02 Delta_ec 0.5850450E-03 Delta_et -0.4494975E-02 Pxc 0.4419250E+01 Qxc -0.4518525E+01 3,+1 108 3 -1 1.475988 -1.768614 0.842768 Rho 0.4765368E-01 |GRAD(Rho)| 0.9415039E-15 GRAD(Rho)x -0.2669424E-15 GRAD(Rho)y 0.6682345E-15 GRAD(Rho)z 0.6071524E-15 Laplacian 0.1781505E+00 (-1/4)Del**2(Rho)) -0.4453764E-01 Diamond 0.8407543E-01 Metallicity 0.2422814E+01 Ellipticity 0.1971834E-01 Gb(Abramov) 0.4767616E-01 Vb(Abramov) -0.5081468E-01 Hb(Abramov) -0.3138525E-02 Ex_ueg -0.1275989E-01 Ec_ueg -0.2285594E-02 Delta_ex -0.1446395E-01 Delta_ec 0.5267264E-02 Delta_et -0.5483652E-01 Pxc 0.5582746E+01 Qxc -0.2746008E+01 3,-1 109 3 -1 1.492087 -1.843204 2.335252 Rho 0.1372076E+00 |GRAD(Rho)| 0.4227691E-13 GRAD(Rho)x 0.1457959E-13 GRAD(Rho)y -0.3242380E-13 GRAD(Rho)z -0.2287947E-13 Laplacian 0.5691504E+00 (-1/4)Del**2(Rho)) -0.1422876E+00 Diamond 0.1046156E+01 Metallicity 0.4419264E+01 Ellipticity 0.4248526E-02 Gb(Abramov) 0.1996595E+00 Vb(Abramov) -0.2570314E+00 Hb(Abramov) -0.5737189E-01 Ex_ueg -0.5226643E-01 Ec_ueg -0.7629718E-02 Delta_ex -0.5991541E-01 Delta_ec 0.1495796E-01 Delta_et -0.1969355E+00 Pxc 0.6850375E+01 Qxc -0.4005586E+01 3,-1 110 3 -1 2.288124 -3.222091 -2.332220 Rho 0.2138020E+00 |GRAD(Rho)| 0.4114706E-15 GRAD(Rho)x 0.4884331E-16 GRAD(Rho)y -0.1078781E-16 GRAD(Rho)z 0.4084190E-15 Laplacian 0.7809034E+00 (-1/4)Del**2(Rho)) -0.1952258E+00 Diamond 0.2413888E+01 Metallicity 0.6745834E+01 Ellipticity 0.1530696E-01 Gb(Abramov) 0.3496441E+00 Vb(Abramov) -0.5040623E+00 Hb(Abramov) -0.1544182E+00 Ex_ueg -0.9442077E-01 Ec_ueg -0.1264696E-01 Delta_ex -0.9162750E-01 Delta_ec 0.1795405E-01 Delta_et -0.2477368E+00 Pxc 0.7465890E+01 Qxc -0.5103443E+01 3,-1 111 3 -1 2.081430 -3.026139 -0.825438 Rho 0.1316602E+00 |GRAD(Rho)| 0.5697973E-14 GRAD(Rho)x -0.2010490E-14 GRAD(Rho)y 0.4716103E-14 GRAD(Rho)z 0.2486604E-14 Laplacian 0.5067637E+00 (-1/4)Del**2(Rho)) -0.1266909E+00 Diamond 0.8792831E+00 Metallicity 0.4633389E+01 Ellipticity 0.4369784E-01 Gb(Abramov) 0.1822953E+00 Vb(Abramov) -0.2378998E+00 Hb(Abramov) -0.5560442E-01 Ex_ueg -0.4946803E-01 Ec_ueg -0.7280057E-02 Delta_ex -0.5273417E-01 Delta_ec 0.1329958E-01 Delta_et -0.1736654E+00 Pxc 0.6795006E+01 Qxc -0.3965100E+01 3,-1 112 3 -1 2.072979 -3.004203 0.783270 Rho 0.1350728E+00 |GRAD(Rho)| 0.2495801E-15 GRAD(Rho)x -0.6701047E-16 GRAD(Rho)y 0.1153591E-15 GRAD(Rho)z 0.2109315E-15 Laplacian 0.5244726E+00 (-1/4)Del**2(Rho)) -0.1311181E+00 Diamond 0.9495167E+00 Metallicity 0.4672010E+01 Ellipticity 0.3430404E-01 Gb(Abramov) 0.1895096E+00 Vb(Abramov) -0.2479011E+00 Hb(Abramov) -0.5839150E-01 Ex_ueg -0.5118497E-01 Ec_ueg -0.7494921E-02 Delta_ex -0.5504284E-01 Delta_ec 0.1390689E-01 Delta_et -0.1827823E+00 Pxc 0.6829287E+01 Qxc -0.3957956E+01 3,-1 113 3 -1 2.277667 -3.166923 2.296289 Rho 0.2241898E+00 |GRAD(Rho)| 0.7692260E-15 GRAD(Rho)x -0.7958044E-16 GRAD(Rho)y 0.6018948E-15 GRAD(Rho)z -0.4723327E-15 Laplacian 0.8317508E+00 (-1/4)Del**2(Rho)) -0.2079377E+00 Diamond 0.2713895E+01 Metallicity 0.6854564E+01 Ellipticity 0.1898240E-01 Gb(Abramov) 0.3761788E+00 Vb(Abramov) -0.5444200E+00 Hb(Abramov) -0.1682411E+00 Ex_ueg -0.1005865E+00 Ec_ueg -0.1335305E-01 Delta_ex -0.9874874E-01 Delta_ec 0.1878289E-01 Delta_et -0.2595750E+00 Pxc 0.7532845E+01 Qxc -0.5257377E+01 3,-1 114 3 +3 -0.413989 -1.567741 -1.635448 Rho 0.2947980E-02 |GRAD(Rho)| 0.9715579E-16 GRAD(Rho)x 0.8390354E-16 GRAD(Rho)y 0.4355522E-16 GRAD(Rho)z -0.2241401E-16 Laplacian 0.1123708E-01 (-1/4)Del**2(Rho)) -0.2809270E-02 Diamond 0.5515893E-04 Metallicity 0.3716782E+00 Ellipticity -0.8182294E+00 Gb(Abramov) 0.2046871E-02 Vb(Abramov) -0.1284472E-02 Hb(Abramov) 0.7623994E-03 Ex_ueg -0.3121891E-03 Ec_ueg -0.5970384E-04 Delta_ex -0.3680431E-03 Delta_ec 0.1064015E-03 Delta_et -0.5953528E-03 Pxc 0.5228961E+01 Qxc -0.3459003E+01 3,+3 115 3 -1 3.270154 0.568640 -0.676915 Rho 0.1385696E+00 |GRAD(Rho)| 0.2081563E-15 GRAD(Rho)x 0.5971921E-16 GRAD(Rho)y 0.1819698E-15 GRAD(Rho)z -0.8154556E-16 Laplacian 0.5819739E+00 (-1/4)Del**2(Rho)) -0.1454935E+00 Diamond 0.1074129E+01 Metallicity 0.4393624E+01 Ellipticity 0.1055446E-01 Gb(Abramov) 0.2035363E+00 Vb(Abramov) -0.2615790E+00 Hb(Abramov) -0.5804277E-01 Ex_ueg -0.5295931E-01 Ec_ueg -0.7715867E-02 Delta_ex -0.6131956E-01 Delta_ec 0.1509321E-01 Delta_et -0.1986878E+00 Pxc 0.6863688E+01 Qxc -0.4062725E+01 3,-1 116 3 +1 2.272865 -1.369732 -0.786324 Rho 0.1976963E-01 |GRAD(Rho)| 0.3405593E-16 GRAD(Rho)x 0.3262726E-16 GRAD(Rho)y -0.2877713E-17 GRAD(Rho)z -0.9326695E-17 Laplacian 0.7287172E-01 (-1/4)Del**2(Rho)) -0.1821793E-01 Diamond 0.6488994E-02 Metallicity 0.1366842E+01 Ellipticity -0.2588893E+01 Gb(Abramov) 0.1629546E-01 Vb(Abramov) -0.1437299E-01 Hb(Abramov) 0.1922471E-02 Ex_ueg -0.3948054E-02 Ec_ueg -0.8291621E-03 Delta_ex -0.4197653E-02 Delta_ec 0.1127193E-02 Delta_et -0.9426901E-02 Pxc 0.4761499E+01 Qxc -0.3723989E+01 3,+1 117 3 -1 2.718046 -2.001858 -1.542536 Rho 0.7381009E-01 |GRAD(Rho)| 0.1347621E-15 GRAD(Rho)x -0.1132144E-15 GRAD(Rho)y -0.4729747E-16 GRAD(Rho)z -0.5573392E-16 Laplacian 0.2989160E+00 (-1/4)Del**2(Rho)) -0.7472899E-01 Diamond 0.2538528E+00 Metallicity 0.2994035E+01 Ellipticity 0.9028666E-02 Gb(Abramov) 0.8710954E-01 Vb(Abramov) -0.9949008E-01 Hb(Abramov) -0.1238054E-01 Ex_ueg -0.2286683E-01 Ec_ueg -0.3768124E-02 Delta_ex -0.2708840E-01 Delta_ec 0.8721477E-02 Delta_et -0.1013535E+00 Pxc 0.6068493E+01 Qxc -0.3105941E+01 3,-1 118 3 -1 -0.514421 -2.224663 -2.502277 Rho 0.6504559E-02 |GRAD(Rho)| 0.1622051E-16 GRAD(Rho)x 0.8660158E-17 GRAD(Rho)y -0.1176462E-16 GRAD(Rho)z 0.7049847E-17 Laplacian 0.2597742E-01 (-1/4)Del**2(Rho)) -0.6494354E-02 Diamond 0.1131202E-02 Metallicity 0.6012388E+00 Ellipticity 0.6475199E+00 Gb(Abramov) 0.4980346E-02 Vb(Abramov) -0.3466337E-02 Hb(Abramov) 0.1514008E-02 Ex_ueg -0.8967586E-03 Ec_ueg -0.2122238E-03 Delta_ex -0.1535509E-02 Delta_ec 0.1131031E-02 Delta_et -0.6524261E-02 Pxc 0.4225532E+01 Qxc -0.1357619E+01 3,-1 119 3 -1 0.021048 -0.104041 -4.509423 Rho 0.2135871E+00 |GRAD(Rho)| 0.9408224E-13 GRAD(Rho)x -0.6257821E-13 GRAD(Rho)y -0.4812704E-13 GRAD(Rho)z 0.5117835E-13 Laplacian 0.7809722E+00 (-1/4)Del**2(Rho)) -0.1952431E+00 Diamond 0.2411340E+01 Metallicity 0.6733942E+01 Ellipticity 0.1573331E-01 Gb(Abramov) 0.3492879E+00 Vb(Abramov) -0.5033328E+00 Hb(Abramov) -0.1540449E+00 Ex_ueg -0.9429424E-01 Ec_ueg -0.1263241E-01 Delta_ex -0.9161284E-01 Delta_ec 0.1796245E-01 Delta_et -0.2478428E+00 Pxc 0.7464470E+01 Qxc -0.5100242E+01 3,-1 120 3 -1 0.679010 0.777153 -3.471383 Rho 0.8078112E-01 |GRAD(Rho)| 0.8725199E-16 GRAD(Rho)x 0.6576194E-16 GRAD(Rho)y -0.1046086E-16 GRAD(Rho)z 0.5638127E-16 Laplacian 0.3275908E+00 (-1/4)Del**2(Rho)) -0.8189769E-01 Diamond 0.3110200E+00 Metallicity 0.3175396E+01 Ellipticity 0.1395295E-01 Gb(Abramov) 0.9794140E-01 Vb(Abramov) -0.1139851E+00 Hb(Abramov) -0.1604371E-01 Ex_ueg -0.2579080E-01 Ec_ueg -0.4176391E-02 Delta_ex -0.3031302E-01 Delta_ec 0.9408344E-02 Delta_et -0.1115987E+00 Pxc 0.6175380E+01 Qxc -0.3221930E+01 3,-1 121 3 -1 -0.071011 0.381819 -2.378394 Rho 0.3784527E-01 |GRAD(Rho)| 0.4075357E-16 GRAD(Rho)x -0.1169908E-17 GRAD(Rho)y -0.1303795E-16 GRAD(Rho)z -0.3859400E-16 Laplacian 0.1437069E+00 (-1/4)Del**2(Rho)) -0.3592672E-01 Diamond 0.5100252E-01 Metallicity 0.2045604E+01 Ellipticity 0.2330280E-01 Gb(Abramov) 0.3619979E-01 Vb(Abramov) -0.3647286E-01 Hb(Abramov) -0.2730672E-03 Ex_ueg -0.9384270E-02 Ec_ueg -0.1754938E-02 Delta_ex -0.1110545E-01 Delta_ec 0.4414786E-02 Delta_et -0.4323280E-01 Pxc 0.5347351E+01 Qxc -0.2515512E+01 3,-1 122 3 -1 -0.103850 0.244433 -0.497006 Rho 0.1827754E+00 |GRAD(Rho)| 0.3742329E-15 GRAD(Rho)x 0.7405530E-16 GRAD(Rho)y -0.3596959E-16 GRAD(Rho)z 0.3650648E-15 Laplacian 0.5203246E+00 (-1/4)Del**2(Rho)) -0.1300811E+00 Diamond 0.1490014E+01 Metallicity 0.7795936E+01 Ellipticity 0.3267765E-02 Gb(Abramov) 0.2557381E+00 Vb(Abramov) -0.3813951E+00 Hb(Abramov) -0.1256570E+00 Ex_ueg -0.7660820E-01 Ec_ueg -0.1057368E-01 Delta_ex -0.5986840E-01 Delta_ec 0.1464245E-01 Delta_et -0.2060182E+00 Pxc 0.7245177E+01 Qxc -0.4088687E+01 3,-1 123 3 -1 -0.044315 -0.076005 4.475337 Rho 0.2241672E+00 |GRAD(Rho)| 0.1573604E-14 GRAD(Rho)x -0.1954274E-15 GRAD(Rho)y 0.1430605E-15 GRAD(Rho)z -0.1554854E-14 Laplacian 0.8318862E+00 (-1/4)Del**2(Rho)) -0.2079715E+00 Diamond 0.2713109E+01 Metallicity 0.6852295E+01 Ellipticity 0.2046517E-01 Gb(Abramov) 0.3761614E+00 Vb(Abramov) -0.5443513E+00 Hb(Abramov) -0.1681899E+00 Ex_ueg -0.1005729E+00 Ec_ueg -0.1335151E-01 Delta_ex -0.9875699E-01 Delta_ec 0.1877715E-01 Delta_et -0.2594565E+00 Pxc 0.7532703E+01 Qxc -0.5259425E+01 3,-1 124 3 +1 2.331408 -1.219466 0.679302 Rho 0.2336055E-01 |GRAD(Rho)| 0.5949529E-11 GRAD(Rho)x -0.4432575E-11 GRAD(Rho)y -0.3351237E-11 GRAD(Rho)z 0.2125647E-11 Laplacian 0.9188408E-01 (-1/4)Del**2(Rho)) -0.2297102E-01 Diamond 0.1189182E-01 Metallicity 0.1431676E+01 Ellipticity -0.5609993E+01 Gb(Abramov) 0.2079519E-01 Vb(Abramov) -0.1861936E-01 Hb(Abramov) 0.2175830E-02 Ex_ueg -0.4932070E-02 Ec_ueg -0.1006530E-02 Delta_ex -0.5724718E-02 Delta_ec 0.1759875E-02 Delta_et -0.1522200E-01 Pxc 0.4900072E+01 Qxc -0.3252913E+01 3,+1 125 3 +1 0.525495 0.974787 -2.450744 Rho 0.2179452E-01 |GRAD(Rho)| 0.3986170E-16 GRAD(Rho)x 0.2768668E-16 GRAD(Rho)y 0.1330303E-16 GRAD(Rho)z -0.2540537E-16 Laplacian 0.8189884E-01 (-1/4)Del**2(Rho)) -0.2047471E-01 Diamond 0.8215396E-02 Metallicity 0.1430807E+01 Ellipticity -0.2571956E+01 Gb(Abramov) 0.1853237E-01 Vb(Abramov) -0.1659002E-01 Hb(Abramov) 0.1942343E-02 Ex_ueg -0.4496227E-02 Ec_ueg -0.9287186E-03 Delta_ex -0.4825984E-02 Delta_ec 0.1237644E-02 Delta_et -0.1060962E-01 Pxc 0.4841324E+01 Qxc -0.3899330E+01 3,+1 126 3 -1 1.544166 -1.880151 -2.363534 Rho 0.1276850E+00 |GRAD(Rho)| 0.4481625E-15 GRAD(Rho)x 0.6380530E-16 GRAD(Rho)y -0.3740633E-15 GRAD(Rho)z 0.2384432E-15 Laplacian 0.5181256E+00 (-1/4)Del**2(Rho)) -0.1295314E+00 Diamond 0.8643990E+00 Metallicity 0.4306040E+01 Ellipticity 0.4681473E-02 Gb(Abramov) 0.1793155E+00 Vb(Abramov) -0.2290996E+00 Hb(Abramov) -0.4978410E-01 Ex_ueg -0.4748667E-01 Ec_ueg -0.7030736E-02 Delta_ex -0.5349406E-01 Delta_ec 0.1365164E-01 Delta_et -0.1772901E+00 Pxc 0.6754153E+01 Qxc -0.3918509E+01 3,-1 127 3 +1 -2.290181 0.354959 -0.065085 Rho 0.6230946E-02 |GRAD(Rho)| 0.8610896E-17 GRAD(Rho)x 0.6432368E-17 GRAD(Rho)y -0.4052206E-17 GRAD(Rho)z 0.4043735E-17 Laplacian 0.2299211E-01 (-1/4)Del**2(Rho)) -0.5748029E-02 Diamond 0.5367617E-03 Metallicity 0.6323501E+00 Ellipticity -0.1886077E+01 Gb(Abramov) 0.4437814E-02 Vb(Abramov) -0.3127598E-02 Hb(Abramov) 0.1310215E-02 Ex_ueg -0.8468186E-03 Ec_ueg -0.2002641E-03 Delta_ex -0.1066051E-02 Delta_ec 0.4963223E-03 Delta_et -0.2968417E-02 Pxc 0.4228510E+01 Qxc -0.2147900E+01 3,+1 128 3 -1 -1.544763 1.949727 -2.708311 Rho 0.1503512E+00 |GRAD(Rho)| 0.4466095E-13 GRAD(Rho)x 0.2921882E-13 GRAD(Rho)y 0.3052785E-13 GRAD(Rho)z 0.1445374E-13 Laplacian 0.5893973E+00 (-1/4)Del**2(Rho)) -0.1473493E+00 Diamond 0.1206999E+01 Metallicity 0.4970305E+01 Ellipticity 0.4952482E-01 Gb(Abramov) 0.2202947E+00 Vb(Abramov) -0.2932401E+00 Hb(Abramov) -0.7294539E-01 Ex_ueg -0.5904649E-01 Ec_ueg -0.8465997E-02 Delta_ex -0.6342373E-01 Delta_ec 0.1510925E-01 Delta_et -0.2015779E+00 Pxc 0.6974547E+01 Qxc -0.4197675E+01 3,-1 129 3 -1 -1.516737 2.047820 2.705850 Rho 0.1510823E+00 |GRAD(Rho)| 0.1229166E-12 GRAD(Rho)x 0.8257248E-13 GRAD(Rho)y 0.8243295E-13 GRAD(Rho)z -0.3866623E-13 Laplacian 0.6015610E+00 (-1/4)Del**2(Rho)) -0.1503903E+00 Diamond 0.1232722E+01 Metallicity 0.4909334E+01 Ellipticity 0.5203456E-01 Gb(Abramov) 0.2233129E+00 Vb(Abramov) -0.2962355E+00 Hb(Abramov) -0.7292259E-01 Ex_ueg -0.5942963E-01 Ec_ueg -0.8512831E-02 Delta_ex -0.6474676E-01 Delta_ec 0.1529011E-01 Delta_et -0.2038710E+00 Pxc 0.6981183E+01 Qxc -0.4234553E+01 3,-1 130 3 -1 -0.727924 0.788112 -3.502467 Rho 0.1152920E+00 |GRAD(Rho)| 0.3446145E-15 GRAD(Rho)x -0.1218508E-15 GRAD(Rho)y 0.3193924E-15 GRAD(Rho)z 0.4358916E-16 Laplacian 0.4445211E+00 (-1/4)Del**2(Rho)) -0.1111303E+00 Diamond 0.6580712E+00 Metallicity 0.4233692E+01 Ellipticity 0.3118783E-01 Gb(Abramov) 0.1525021E+00 Vb(Abramov) -0.1938739E+00 Hb(Abramov) -0.4137180E-01 Ex_ueg -0.4144294E-01 Ec_ueg -0.6260353E-02 Delta_ex -0.4481904E-01 Delta_ec 0.1205000E-01 Delta_et -0.1538448E+00 Pxc 0.6619904E+01 Qxc -0.3719424E+01 3,-1 131 3 -1 -0.794539 0.825998 3.470636 Rho 0.1233294E+00 |GRAD(Rho)| 0.2595418E-13 GRAD(Rho)x 0.1520916E-13 GRAD(Rho)y -0.2080156E-13 GRAD(Rho)z 0.3097732E-14 Laplacian 0.4794089E+00 (-1/4)Del**2(Rho)) -0.1198522E+00 Diamond 0.7783241E+00 Metallicity 0.4392225E+01 Ellipticity 0.2531920E-01 Gb(Abramov) 0.1676378E+00 Vb(Abramov) -0.2154234E+00 Hb(Abramov) -0.4778557E-01 Ex_ueg -0.4533918E-01 Ec_ueg -0.6758770E-02 Delta_ex -0.4923092E-01 Delta_ec 0.1299420E-01 Delta_et -0.1682195E+00 Pxc 0.6708200E+01 Qxc -0.3788683E+01 3,-1 132 3 -1 0.587514 -0.633670 3.188176 Rho 0.1442345E+00 |GRAD(Rho)| 0.1173439E-13 GRAD(Rho)x -0.3494343E-14 GRAD(Rho)y -0.1111268E-13 GRAD(Rho)z -0.1412024E-14 Laplacian 0.5946136E+00 (-1/4)Del**2(Rho)) -0.1486534E+00 Diamond 0.1158903E+01 Metallicity 0.4597201E+01 Ellipticity 0.7800758E-02 Gb(Abramov) 0.2130005E+00 Vb(Abramov) -0.2773477E+00 Hb(Abramov) -0.6434713E-01 Ex_ueg -0.5586552E-01 Ec_ueg -0.8075466E-02 Delta_ex -0.6334315E-01 Delta_ec 0.1540837E-01 Delta_et -0.2043547E+00 Pxc 0.6917932E+01 Qxc -0.4110958E+01 3,-1 133 3 -1 0.653320 -0.648193 -3.223847 Rho 0.1359755E+00 |GRAD(Rho)| 0.5821121E-15 GRAD(Rho)x -0.3993794E-15 GRAD(Rho)y 0.3945276E-15 GRAD(Rho)z -0.1539432E-15 Laplacian 0.5521156E+00 (-1/4)Del**2(Rho)) -0.1380289E+00 Diamond 0.9910069E+00 Metallicity 0.4487635E+01 Ellipticity 0.1091843E-01 Gb(Abramov) 0.1952565E+00 Vb(Abramov) -0.2524841E+00 Hb(Abramov) -0.5722759E-01 Ex_ueg -0.5164155E-01 Ec_ueg -0.7551881E-02 Delta_ex -0.5784891E-01 Delta_ec 0.1428031E-01 Delta_et -0.1872317E+00 Pxc 0.6838236E+01 Qxc -0.4050958E+01 3,-1 134 3 -1 0.413247 -0.489336 0.012748 Rho 0.1808229E+00 |GRAD(Rho)| 0.4396231E-13 GRAD(Rho)x -0.3918311E-13 GRAD(Rho)y 0.1740680E-13 GRAD(Rho)z -0.9714533E-14 Laplacian 0.5016297E+00 (-1/4)Del**2(Rho)) -0.1254074E+00 Diamond 0.1418331E+01 Metallicity 0.7943021E+01 Ellipticity 0.5740696E-02 Gb(Abramov) 0.2496239E+00 Vb(Abramov) -0.3738404E+00 Hb(Abramov) -0.1242165E+00 Ex_ueg -0.7551902E-01 Ec_ueg -0.1044503E-01 Delta_ex -0.5756807E-01 Delta_ec 0.1415723E-01 Delta_et -0.1988894E+00 Pxc 0.7230138E+01 Qxc -0.4066337E+01 3,-1 135 3 -1 0.856029 1.623918 1.569721 Rho 0.3427935E-01 |GRAD(Rho)| 0.1365443E-09 GRAD(Rho)x -0.9726707E-10 GRAD(Rho)y -0.8986488E-10 GRAD(Rho)z -0.3328318E-10 Laplacian 0.1262868E+00 (-1/4)Del**2(Rho)) -0.3157169E-01 Diamond 0.3674021E-01 Metallicity 0.1973830E+01 Ellipticity 0.8678632E-01 Gb(Abramov) 0.3143398E-01 Vb(Abramov) -0.3129628E-01 Hb(Abramov) 0.1377051E-03 Ex_ueg -0.8224230E-02 Ec_ueg -0.1566381E-02 Delta_ex -0.9352395E-02 Delta_ec 0.3571336E-02 Delta_et -0.3402917E-01 Pxc 0.5250466E+01 Qxc -0.2618738E+01 3,-1 136 3 +3 2.635177 -1.812416 -0.048029 Rho 0.1138818E-01 |GRAD(Rho)| 0.2179664E-14 GRAD(Rho)x -0.1953836E-14 GRAD(Rho)y 0.8953643E-15 GRAD(Rho)z 0.3630184E-15 Laplacian 0.5053973E-01 (-1/4)Del**2(Rho)) -0.1263493E-01 Diamond 0.9812557E-03 Metallicity 0.7859660E+00 Ellipticity -0.4004569E+00 Gb(Abramov) 0.1007839E-01 Vb(Abramov) -0.7521854E-02 Hb(Abramov) 0.2556540E-02 Ex_ueg -0.1892303E-02 Ec_ueg -0.4313992E-03 Delta_ex -0.2170247E-02 Delta_ec 0.1560593E-03 Delta_et -0.1549848E-02 Pxc 0.4386430E+01 Qxc -0.1390655E+02 3,+3 137 3 -1 2.683962 -1.960208 1.498243 Rho 0.8733395E-01 |GRAD(Rho)| 0.2918490E-15 GRAD(Rho)x 0.2265542E-15 GRAD(Rho)y 0.1704095E-15 GRAD(Rho)z -0.6935167E-16 Laplacian 0.3524091E+00 (-1/4)Del**2(Rho)) -0.8810228E-01 Diamond 0.3684818E+00 Metallicity 0.3361537E+01 Ellipticity 0.1331384E-01 Gb(Abramov) 0.1080947E+00 Vb(Abramov) -0.1280871E+00 Hb(Abramov) -0.1999242E-01 Ex_ueg -0.2861734E-01 Ec_ueg -0.4564405E-02 Delta_ex -0.3321136E-01 Delta_ec 0.9984339E-02 Delta_et -0.1204743E+00 Pxc 0.6269675E+01 Qxc -0.3326345E+01 3,-1 138 3 -1 -0.854754 2.930326 -1.955962 Rho 0.1051256E+00 |GRAD(Rho)| 0.2177667E-15 GRAD(Rho)x 0.1720222E-15 GRAD(Rho)y 0.1102396E-15 GRAD(Rho)z -0.7535205E-16 Laplacian 0.4243624E+00 (-1/4)Del**2(Rho)) -0.1060906E+00 Diamond 0.5575796E+00 Metallicity 0.3802397E+01 Ellipticity 0.1106908E-01 Gb(Abramov) 0.1379601E+00 Vb(Abramov) -0.1698297E+00 Hb(Abramov) -0.3186956E-01 Ex_ueg -0.3664347E-01 Ec_ueg -0.5636578E-02 Delta_ex -0.4179305E-01 Delta_ec 0.1161691E-01 Delta_et -0.1456081E+00 Pxc 0.6501014E+01 Qxc -0.3597605E+01 3,-1 139 3 -1 -0.771423 3.036056 1.994377 Rho 0.1542570E+00 |GRAD(Rho)| 0.6792936E-15 GRAD(Rho)x -0.6757290E-15 GRAD(Rho)y -0.5395261E-16 GRAD(Rho)z 0.4380854E-16 Laplacian 0.6235240E+00 (-1/4)Del**2(Rho)) -0.1558810E+00 Diamond 0.1300373E+01 Metallicity 0.4903445E+01 Ellipticity 0.5080210E-01 Gb(Abramov) 0.2313130E+00 Vb(Abramov) -0.3067450E+00 Hb(Abramov) -0.7543198E-01 Ex_ueg -0.6110050E-01 Ec_ueg -0.8716576E-02 Delta_ex -0.6736235E-01 Delta_ec 0.1560071E-01 Delta_et -0.2082092E+00 Pxc 0.7009691E+01 Qxc -0.4317903E+01 3,-1 140 3 -1 1.522841 1.968097 2.705330 Rho 0.1716315E+00 |GRAD(Rho)| 0.4225232E-15 GRAD(Rho)x -0.2069200E-15 GRAD(Rho)y -0.1625219E-15 GRAD(Rho)z 0.3306003E-15 Laplacian 0.6670574E+00 (-1/4)Del**2(Rho)) -0.1667643E+00 Diamond 0.1585595E+01 Metallicity 0.5475767E+01 Ellipticity 0.4220875E-01 Gb(Abramov) 0.2633700E+00 Vb(Abramov) -0.3599757E+00 Hb(Abramov) -0.9660566E-01 Ex_ueg -0.7044460E-01 Ec_ueg -0.9842334E-02 Delta_ex -0.7403949E-01 Delta_ec 0.1630303E-01 Delta_et -0.2206233E+00 Pxc 0.7157306E+01 Qxc -0.4541455E+01 3,-1 141 3 -1 1.631442 2.759612 -0.851627 Rho 0.1293455E+00 |GRAD(Rho)| 0.2289303E-09 GRAD(Rho)x -0.9415828E-11 GRAD(Rho)y 0.5008162E-10 GRAD(Rho)z 0.2231866E-09 Laplacian 0.5407150E+00 (-1/4)Del**2(Rho)) -0.1351787E+00 Diamond 0.9205637E+00 Metallicity 0.4215963E+01 Ellipticity 0.1384089E-01 Gb(Abramov) 0.1851039E+00 Vb(Abramov) -0.2350291E+00 Hb(Abramov) -0.4992519E-01 Ex_ueg -0.4831182E-01 Ec_ueg -0.7134750E-02 Delta_ex -0.5605321E-01 Delta_ec 0.1429758E-01 Delta_et -0.1862473E+00 Pxc 0.6771340E+01 Qxc -0.3920468E+01 3,-1 142 3 -1 -0.640087 -0.504492 0.016218 Rho 0.2312994E+00 |GRAD(Rho)| 0.1469740E-15 GRAD(Rho)x -0.1534668E-16 GRAD(Rho)y 0.1461211E-15 GRAD(Rho)z -0.3802458E-17 Laplacian 0.1092010E+01 (-1/4)Del**2(Rho)) -0.2730024E+00 Diamond 0.3820841E+01 Metallicity 0.5499767E+01 Ellipticity 0.4331356E-02 Gb(Abramov) 0.4322432E+00 Vb(Abramov) -0.5914840E+00 Hb(Abramov) -0.1592408E+00 Ex_ueg -0.1048619E+00 Ec_ueg -0.1383974E-01 Delta_ex -0.1313811E+00 Delta_ec 0.2565039E-01 Delta_et -0.3601152E+00 Pxc 0.7576870E+01 Qxc -0.5121992E+01 3,-1 143 3 -1 3.316961 0.567065 0.681232 Rho 0.1096219E+00 |GRAD(Rho)| 0.2753683E-12 GRAD(Rho)x 0.8412226E-13 GRAD(Rho)y -0.1823262E-12 GRAD(Rho)z -0.1884365E-12 Laplacian 0.4604888E+00 (-1/4)Del**2(Rho)) -0.1151222E+00 Diamond 0.6448483E+00 Metallicity 0.3757421E+01 Ellipticity 0.1015596E-01 Gb(Abramov) 0.1488419E+00 Vb(Abramov) -0.1825616E+00 Hb(Abramov) -0.3371970E-01 Ex_ueg -0.3874792E-01 Ec_ueg -0.5911513E-02 Delta_ex -0.4592885E-01 Delta_ec 0.1271639E-01 Delta_et -0.1609797E+00 Pxc 0.6554654E+01 Qxc -0.3611785E+01 3,-1 144 3 -1 -1.723125 2.753775 -0.863651 Rho 0.1280083E+00 |GRAD(Rho)| 0.2378354E-15 GRAD(Rho)x 0.8119997E-16 GRAD(Rho)y -0.2003064E-15 GRAD(Rho)z 0.9924516E-16 Laplacian 0.5279498E+00 (-1/4)Del**2(Rho)) -0.1319874E+00 Diamond 0.8939669E+00 Metallicity 0.4243757E+01 Ellipticity 0.1099775E-01 Gb(Abramov) 0.1813454E+00 Vb(Abramov) -0.2307034E+00 Hb(Abramov) -0.4935796E-01 Ex_ueg -0.4764701E-01 Ec_ueg -0.7050969E-02 Delta_ex -0.5467072E-01 Delta_ec 0.1413277E-01 Delta_et -0.1840353E+00 Pxc 0.6757513E+01 Qxc -0.3868364E+01 3,-1 145 3 +1 -0.686734 -1.750837 -1.611829 Rho 0.2999493E-02 |GRAD(Rho)| 0.6639315E-17 GRAD(Rho)x 0.5929307E-17 GRAD(Rho)y 0.2907947E-17 GRAD(Rho)z -0.6838683E-18 Laplacian 0.1085895E-01 (-1/4)Del**2(Rho)) -0.2714736E-02 Diamond 0.6819780E-04 Metallicity 0.3958876E+00 Ellipticity -0.1137967E+01 Gb(Abramov) 0.1988946E-02 Vb(Abramov) -0.1263156E-02 Hb(Abramov) 0.7257904E-03 Ex_ueg -0.3194838E-03 Ec_ueg -0.6186552E-04 Delta_ex -0.3821891E-03 Delta_ec 0.1474961E-03 Delta_et -0.7672220E-03 Pxc 0.5164166E+01 Qxc -0.2591181E+01 3,+1 146 3 -1 1.681919 2.741079 0.902554 Rho 0.1467174E+00 |GRAD(Rho)| 0.3169227E-15 GRAD(Rho)x 0.4714247E-16 GRAD(Rho)y 0.4239908E-16 GRAD(Rho)z 0.3105155E-15 Laplacian 0.6104403E+00 (-1/4)Del**2(Rho)) -0.1526101E+00 Diamond 0.1203679E+01 Metallicity 0.4607223E+01 Ellipticity 0.9704979E-02 Gb(Abramov) 0.2189248E+00 Vb(Abramov) -0.2852396E+00 Hb(Abramov) -0.6631476E-01 Ex_ueg -0.5715144E-01 Ec_ueg -0.8233712E-02 Delta_ex -0.6519087E-01 Delta_ec 0.1555626E-01 Delta_et -0.2064012E+00 Pxc 0.6941151E+01 Qxc -0.4190653E+01 3,-1 147 3 -1 2.343763 1.818018 -1.530854 Rho 0.1376617E+00 |GRAD(Rho)| 0.4660777E-11 GRAD(Rho)x 0.1789044E-11 GRAD(Rho)y -0.3087740E-12 GRAD(Rho)z 0.4292647E-11 Laplacian 0.5787775E+00 (-1/4)Del**2(Rho)) -0.1446944E+00 Diamond 0.1062934E+01 Metallicity 0.4369752E+01 Ellipticity 0.1245473E-01 Gb(Abramov) 0.2018427E+00 Vb(Abramov) -0.2589910E+00 Hb(Abramov) -0.5714829E-01 Ex_ueg -0.5249717E-01 Ec_ueg -0.7658426E-02 Delta_ex -0.6092015E-01 Delta_ec 0.1509621E-01 Delta_et -0.1986526E+00 Pxc 0.6854825E+01 Qxc -0.4035461E+01 3,-1 148 3 -1 -1.667951 2.832314 0.881207 Rho 0.1489313E+00 |GRAD(Rho)| 0.3512876E-15 GRAD(Rho)x 0.2045330E-16 GRAD(Rho)y 0.1715276E-15 GRAD(Rho)z -0.3058805E-15 Laplacian 0.6193062E+00 (-1/4)Del**2(Rho)) -0.1548266E+00 Diamond 0.1242620E+01 Metallicity 0.4656052E+01 Ellipticity 0.1886243E-01 Gb(Abramov) 0.2233645E+00 Vb(Abramov) -0.2919024E+00 Hb(Abramov) -0.6853790E-01 Ex_ueg -0.5830420E-01 Ec_ueg -0.8375139E-02 Delta_ex -0.6637409E-01 Delta_ec 0.1571110E-01 Delta_et -0.2088683E+00 Pxc 0.6961580E+01 Qxc -0.4224663E+01 3,-1 149 3 -1 1.509825 1.980298 -2.686696 Rho 0.1763409E+00 |GRAD(Rho)| 0.4502925E-15 GRAD(Rho)x -0.1443480E-15 GRAD(Rho)y -0.2943609E-15 GRAD(Rho)z -0.3086724E-15 Laplacian 0.6853505E+00 (-1/4)Del**2(Rho)) -0.1713376E+00 Diamond 0.1685304E+01 Metallicity 0.5575566E+01 Ellipticity 0.4238255E-01 Gb(Abramov) 0.2734425E+00 Vb(Abramov) -0.3755473E+00 Hb(Abramov) -0.1021048E+00 Ex_ueg -0.7303358E-01 Ec_ueg -0.1015053E-01 Delta_ex -0.7660725E-01 Delta_ec 0.1666669E-01 Delta_et -0.2263228E+00 Pxc 0.7195050E+01 Qxc -0.4596429E+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 61 62 63 64 65 108 109 104 137 112 113 110 98 90 144 128 138 48 135 79 146 140 101 82 106 126 103 117 111 83 55 147 141 149 102 49 100 91 148 129 139 97 96 132 131 80 123 88 115 143 85 86 87 121 133 94 119 120 130 134 93 56 92 54 142 122 95 89 118 46 1 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 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 15 16 19 21 23 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 17 19 21 23 36 36 36 45 28 45 2.399082 1.947374 1.764864 2.141768 1.965678 1.769410 1.761273 2.468521 1.795367 1.977023 1.922262 2.066365 1.765178 2.540473 1.871159 1.924289 1.873490 2.010530 1.761787 2.490957 1.954868 1.754951 2.189101 1.952661 1.763373 2.504282 1.947107 1.972663 1.862469 1.893745 1.755974 2.511468 1.958552 1.916861 1.919795 1.910929 2.385767 1.762264 1.928262 2.001383 2.137872 1.769533 2.570821 1.944538 2.037513 1.842942 1.865770 1.763676 2.478571 1.929417 1.756422 1.761724 2.152984 2.006291 1.611603 3.212209 3.181115 3.264731 3.152115 1.492262 1.606241 1.616624 1.005780 3.099487 1.710346 2.400545 1.947770 1.764903 2.142296 1.966169 1.769426 1.761313 2.469693 1.795494 1.977351 1.922745 2.066834 1.765203 2.541519 1.871568 1.924757 1.873930 2.010997 1.761789 2.492131 1.955447 1.755024 2.189808 1.953354 1.763377 2.505537 1.947519 1.973086 1.862813 1.894172 1.755981 2.512576 1.959460 1.917397 1.920327 1.911449 2.387079 1.762316 1.928622 2.001940 2.138356 1.769548 2.571958 1.944978 2.037858 1.843219 1.866172 1.763696 2.479734 1.929979 1.756543 1.761762 2.153687 2.006981 1.611625 3.258389 3.226953 3.317952 3.170874 1.492262 1.606280 1.616645 1.005848 3.107322 1.714436 29 27 21 28 23 23 22 29 25 25 23 25 22 29 26 25 22 26 20 29 23 21 28 23 20 30 23 23 22 25 25 29 27 23 23 25 29 24 23 23 29 23 29 23 25 23 22 23 29 23 24 24 26 23 22 35 35 35 35 20 22 26 20 33 22 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 W O W W Mo W W O O W W Mo 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 O O O H 2.3216 -0.8060 2.3355 2.4155 2.1611 2.4024 2.4027 -0.8745 -0.8512 2.3470 2.3772 2.1688 -1.0527 -0.8844 -1.0489 -1.0574 -0.8257 -0.9446 -0.8317 -0.9844 -0.7512 -0.9729 -0.8842 -0.9936 -0.9810 -0.8291 -0.9779 -0.7511 -0.9562 -0.8063 -0.9648 -1.0006 -0.9856 -0.9806 -0.9920 2.1248 -0.8785 -0.9921 -0.9788 -0.9966 -0.8787 -0.8760 -0.8710 -0.8713 0.2754 2.1399 1.9609 2.1302 2.1014 2.0050 2.1038 2.1125 1.9511 1.9544 2.1324 2.1111 2.0040 1.9005 1.9050 1.8994 1.8988 1.9541 1.9365 1.8727 1.9276 1.9668 1.9309 1.9508 1.9284 1.9284 1.9537 1.9287 1.9667 1.9406 1.9607 1.9395 1.9363 1.9385 1.9368 1.9383 2.5672 1.9505 1.9354 1.9380 1.9365 1.9507 1.9515 1.9517 1.9525 0.5651 6.1211 4.8168 6.1245 6.0994 6.1244 6.1034 6.1140 4.8920 4.8644 6.1129 6.1078 6.1227 5.1165 4.9404 5.1135 5.1226 4.8397 4.9829 4.9292 5.0284 4.7549 5.0122 4.9020 5.0359 5.0230 4.8437 5.0206 4.7547 4.9868 4.8174 4.9975 5.0338 5.0183 5.0152 5.0251 7.5019 4.8975 5.0259 5.0116 5.0308 4.8974 4.8930 4.8881 4.8871 0.1596 3.3883 0.0283 3.3806 3.3537 3.7096 3.3604 3.3413 0.0314 0.0324 3.3787 3.3742 3.7045 0.0357 0.0390 0.0360 0.0360 0.0319 0.0253 0.0298 0.0284 0.0295 0.0298 0.0315 0.0293 0.0297 0.0316 0.0286 0.0296 0.0288 0.0282 0.0278 0.0305 0.0289 0.0286 0.0286 0.8061 0.0306 0.0308 0.0292 0.0293 0.0306 0.0315 0.0312 0.0317 0.0000 14.0290 0.0000 14.0293 14.0300 0.0000 14.0300 14.0295 0.0000 0.0000 14.0290 14.0297 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 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 44 45 W O W W Mo W W O O W W Mo 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 O O O H 2.478409 -1.088516 2.480332 2.494810 3.142099 2.499376 2.502436 -0.929719 -0.904355 2.480650 2.488043 3.143917 -1.066220 -0.947294 -1.067228 -1.034648 -0.890074 -1.229410 -0.679012 -0.999557 -1.039923 -0.988780 -0.858563 -0.995176 -0.984744 -0.895921 -0.997866 -1.041227 -1.059029 -1.089697 -1.072130 -0.987814 -1.002200 -1.102199 -1.004210 1.983154 -0.936075 -0.994570 -1.114815 -1.004960 -0.935703 -0.930690 -0.927874 -0.924138 0.031112 1.944320 -0.900769 1.929619 1.921636 2.348110 1.924859 1.946940 -0.853781 -0.814455 1.945777 1.925087 2.348639 -0.769983 -0.842715 -0.770819 -0.709337 -0.795780 -0.931794 -0.847588 -0.735210 -0.843967 -0.759000 -0.780692 -0.723197 -0.737108 -0.804929 -0.742707 -0.843036 -0.908526 -0.901142 -0.916295 -0.797416 -0.848177 -0.903541 -0.851451 1.637146 -0.863413 -0.821765 -0.901738 -0.844070 -0.858907 -0.851568 -0.844968 -0.848124 0.295835 2.034635 -0.886507 2.039590 2.033053 2.443951 2.035870 2.060956 -0.820199 -0.798749 2.029919 2.024350 2.442956 -0.841462 -0.785310 -0.839467 -0.803950 -0.793792 -1.015088 -0.863132 -0.832084 -0.844506 -0.836675 -0.831365 -0.814053 -0.835587 -0.808756 -0.834624 -0.846208 -0.919505 -0.887708 -0.935144 -0.849026 -0.868967 -0.967869 -0.882156 1.586004 -0.842093 -0.858787 -0.975107 -0.870740 -0.833702 -0.819125 -0.820235 -0.814458 0.344853 -21.60378514 -11.87910050 -1.61054145 24.70688982 36.86449759 55.82124888 -0.43317639 1.29785758 5.94435326 -38.16235517 -309.5372 349.6940 -5.1990 -353.9755 -80.1336 -399.1513 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 Mar29-2024 15:25:52 Nodes: 1 Procs: 1 0 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Mar29-2024 15:25:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Mar29-2024 15:25:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Mar29-2024 15:25:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar29-2024 15:25:56 Nodes: 1 Procs: 1 Mar29-2024 15:25:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar29-2024 15:25:59 Nodes: 1 Procs: 24 *** (NO TITLE) *** -8 -14.59133514 -14.64758336 -14.66212435 -14.66384957 -14.66504360 -14.66595639 -14.66661929 -14.66716933 -14.66761832 -14.66799915 -14.66815815 -14.66836618 -14.66840512 -14.66844665 -14.66850027 -14.66850870 -14.66854023 -14.66854286 -14.66854101 GEOMETRY CONVERGED