ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:02:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.06 1.78 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 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:02:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.21 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 Jun20-2024 02:02:45 Nodes: 1 Procs: 1 Jun20-2024 02:02:47 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:02:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.07 3.73 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 Jun20-2024 02:02:45 Nodes: 1 Procs: 1 Jun20-2024 02:02:47 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 02:02:50 Nodes: 1 Procs: 1 Jun20-2024 02:02:53 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:02:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.07 3.82 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 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 Jun20-2024 02:02:45 Nodes: 1 Procs: 1 Jun20-2024 02:02:47 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 02:02:50 Nodes: 1 Procs: 1 Jun20-2024 02:02:53 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:02:58 Nodes: 1 Procs: 1 Jun20-2024 02:03:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:03:06 Hydrogen (TZP) c5-38 c5-38 c5-38 c5-38 c5-38 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.06 1.63 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 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 Jun20-2024 02:02:45 Nodes: 1 Procs: 1 Jun20-2024 02:02:47 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 02:02:50 Nodes: 1 Procs: 1 Jun20-2024 02:02:53 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:02:58 Nodes: 1 Procs: 1 Jun20-2024 02:03:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 02:03:06 Nodes: 1 Procs: 1 Jun20-2024 02:03:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 02:03:11 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1515.4878999999987 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33.518261 88.657765 86.332343 45.648917 12.883136 111.503375 58.840622 52.303356 4.536509 18.717184 78.644546 65.768240 90.017620 21.710777 454.295458 72.224728 178.096366 118.907748 128.666786 2433.425133 2633.497079 1165.668834 306.563705 984.316028 30.067602 1163.918028 220.673432 285.321224 159.895825 954.626581 790.432131 549.895135 632.686972 497.857618 125.284255 128.023595 40.660541 91.232937 59.814592 79.065532 319.876143 647.379142 -7.100 -6.297 16.725 17.058 -0.017 -0.013 -0.014 0.007 0.002 0.034 0.469 1.329 0.00109997 0.00104391 103.912761 94.801881 1.000000 298.150000 36029.3128 38160.4943 69306.0731 1 NOSYM 298.15 47.823 39.785 138.886 226.494 0.889 0.889 69.898 71.675 2.981 2.981 116.122 122.084 1515.4878999999987 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 -5.531 -5.447 -5.404 -5.314 -5.234 -5.180 -5.149 -4.928 -4.899 -4.879 -1.302 -1.120 -1.089 -0.232 -0.160 -0.031 0.073 0.116 0.181 0.229 A A A A A A A A A A A A A A A A A A A A 0.00000000032769 0.00024810394660 0.00021369857053 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 73 73 73 73 73 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 33 1 -0.266966 -2.053820 2.719549 0.103225 2.769234 -2.460915 2.706035 2.591193 -0.034670 -2.674045 0.219142 -2.157307 2.692204 -0.147536 2.579289 1.309653 -1.164890 3.539837 0.861278 2.009882 -3.916696 -2.693554 0.076173 -3.950773 4.114226 1.953207 -0.971665 -3.255027 -1.698141 -1.593605 -1.021320 -3.734484 -1.312307 0.783256 -0.968695 1.058219 -0.976310 -0.833943 -1.141894 1.202339 0.929170 -1.042806 -0.952238 1.190100 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Rho 0.3188927E+03 3,-3 11 3 -3 -1.021320 -3.734484 -1.312307 Rho 0.3192122E+03 3,-3 12 3 -3 0.783256 -0.968695 1.058219 Rho 0.3190275E+03 3,-3 13 3 -3 -0.976310 -0.833943 -1.141894 Rho 0.3190463E+03 3,-3 14 3 -3 1.202339 0.929170 -1.042806 Rho 0.3191667E+03 3,-3 15 3 -3 -0.952238 1.190100 0.838497 Rho 0.3189611E+03 3,-3 16 3 -3 -3.470865 -4.009720 -0.015002 Rho 0.3191938E+03 3,-3 17 3 -3 -4.233106 0.984057 -1.649922 Rho 0.3190778E+03 3,-3 18 3 -3 2.297279 1.444868 1.514582 Rho 0.3187500E+03 3,-3 19 3 -3 1.443905 3.533775 -1.250388 Rho 0.3188026E+03 3,-3 20 3 -3 -0.682118 4.285489 -3.080678 Rho 0.3190467E+03 3,-3 21 3 -3 -1.468762 1.771548 -1.774892 Rho 0.3187495E+03 3,-3 22 3 -3 -1.485233 -1.636160 3.990147 Rho 0.3190755E+03 3,-3 23 3 -3 3.644421 0.532627 3.970699 Rho 0.3190420E+03 3,-3 24 3 -3 -1.674353 -2.194775 1.194769 Rho 0.3188192E+03 3,-3 25 3 -3 3.352767 4.054372 0.830692 Rho 0.3190406E+03 3,-3 26 3 -3 0.150895 -3.795902 2.917458 Rho 0.3190908E+03 3,-3 27 3 -3 3.833409 -1.267329 1.726532 Rho 0.3190605E+03 3,-3 28 3 -3 -2.253526 -2.808000 -0.455114 Rho 0.4361417E+07 3,-3 29 3 -3 0.081901 0.067349 -0.106349 Rho 0.4276105E+05 3,-3 30 3 -3 -1.360573 1.713912 0.090811 Rho 0.4421396E+00 3,-3 31 3 +1 -0.830116 0.780005 -1.011617 Rho 0.1910690E-01 |GRAD(Rho)| 0.1148115E-12 GRAD(Rho)x 0.1080980E-12 GRAD(Rho)y 0.3667712E-13 GRAD(Rho)z -0.1229988E-13 Laplacian 0.6359746E-01 (-1/4)Del**2(Rho)) -0.1589936E-01 Diamond 0.4986536E-02 Metallicity 0.1479643E+01 Ellipticity -0.3975978E+01 Gb(Abramov) 0.1452047E-01 Vb(Abramov) -0.1314158E-01 Hb(Abramov) 0.1378890E-02 Ex_ueg -0.3772581E-02 Ec_ueg -0.7968474E-03 Delta_ex -0.3565486E-02 Delta_ec 0.8680003E-03 Delta_et -0.7249001E-02 Pxc 0.4734384E+01 Qxc -0.4107701E+01 3,+1 32 3 -1 -2.962531 -0.791813 -1.852923 Rho 0.9814936E-01 |GRAD(Rho)| 0.2328023E-15 GRAD(Rho)x 0.8643124E-17 GRAD(Rho)y 0.2157562E-15 GRAD(Rho)z -0.8701400E-16 Laplacian 0.4097200E+00 (-1/4)Del**2(Rho)) -0.1024300E+00 Diamond 0.5171573E+00 Metallicity 0.3512409E+01 Ellipticity 0.3425167E-01 Gb(Abramov) 0.1282493E+00 Vb(Abramov) -0.1540687E+00 Hb(Abramov) -0.2581935E-01 Ex_ueg -0.3343759E-01 Ec_ueg -0.5213084E-02 Delta_ex -0.4008728E-01 Delta_ec 0.1206490E-01 Delta_et -0.1500142E+00 Pxc 0.6414168E+01 Qxc -0.3322638E+01 3,-1 33 3 -1 -2.910216 -3.456790 -0.218195 Rho 0.2257710E+00 |GRAD(Rho)| 0.9191454E-15 GRAD(Rho)x -0.7082551E-15 GRAD(Rho)y -0.5585267E-15 GRAD(Rho)z 0.1767792E-15 Laplacian 0.8378275E+00 (-1/4)Del**2(Rho)) -0.2094569E+00 Diamond 0.2741544E+01 Metallicity 0.6885026E+01 Ellipticity 0.1302536E-01 Gb(Abramov) 0.3799906E+00 Vb(Abramov) -0.5505243E+00 Hb(Abramov) -0.1705337E+00 Ex_ueg -0.1015335E+00 Ec_ueg -0.1346105E-01 Delta_ex -0.9956265E-01 Delta_ec 0.1872325E-01 Delta_et -0.2581985E+00 Pxc 0.7542760E+01 Qxc -0.5317594E+01 3,-1 34 3 +1 -0.775753 -1.248064 0.462125 Rho 0.1208070E-01 |GRAD(Rho)| 0.1283494E-15 GRAD(Rho)x 0.1101887E-15 GRAD(Rho)y 0.4693002E-16 GRAD(Rho)z -0.4614755E-16 Laplacian 0.4706736E-01 (-1/4)Del**2(Rho)) -0.1176684E-01 Diamond 0.1972542E-02 Metallicity 0.9312082E+00 Ellipticity -0.1591097E+01 Gb(Abramov) 0.9670790E-02 Vb(Abramov) -0.7574740E-02 Hb(Abramov) 0.2096050E-02 Ex_ueg -0.2047267E-02 Ec_ueg -0.4632957E-03 Delta_ex -0.2337462E-02 Delta_ec 0.6462828E-03 Delta_et -0.4826925E-02 Pxc 0.4418921E+01 Qxc -0.3616779E+01 3,+1 35 3 -1 -2.777602 -2.206577 -1.063728 Rho 0.1686261E+00 |GRAD(Rho)| 0.9162417E-09 GRAD(Rho)x 0.4783764E-09 GRAD(Rho)y -0.5493916E-09 GRAD(Rho)z 0.5557191E-09 Laplacian 0.6358587E+00 (-1/4)Del**2(Rho)) -0.1589647E+00 Diamond 0.1482097E+01 Metallicity 0.5577768E+01 Ellipticity 0.5182831E-01 Gb(Abramov) 0.2537545E+00 Vb(Abramov) -0.3485443E+00 Hb(Abramov) -0.9478979E-01 Ex_ueg -0.6880469E-01 Ec_ueg -0.9646327E-02 Delta_ex -0.7028593E-01 Delta_ec 0.1564809E-01 Delta_et -0.2114288E+00 Pxc 0.7132735E+01 Qxc -0.4491662E+01 3,-1 36 3 -1 -1.591880 -1.777970 -0.782696 Rho 0.4141372E-01 |GRAD(Rho)| 0.3413914E-15 GRAD(Rho)x -0.1531184E-15 GRAD(Rho)y -0.2979726E-15 GRAD(Rho)z 0.6569005E-16 Laplacian 0.1619272E+00 (-1/4)Del**2(Rho)) -0.4048179E-01 Diamond 0.6157937E-01 Metallicity 0.2109602E+01 Ellipticity 0.8669719E-01 Gb(Abramov) 0.4122127E-01 Vb(Abramov) -0.4196075E-01 Hb(Abramov) -0.7394798E-03 Ex_ueg -0.1058223E-01 Ec_ueg -0.1946065E-02 Delta_ex -0.1260680E-01 Delta_ec 0.4637693E-02 Delta_et -0.4649646E-01 Pxc 0.5437761E+01 Qxc -0.2718334E+01 3,-1 37 3 -1 -2.686581 0.142995 -3.122941 Rho 0.2079983E+00 |GRAD(Rho)| 0.2071949E-15 GRAD(Rho)x 0.3422013E-18 GRAD(Rho)y 0.1226504E-17 GRAD(Rho)z 0.2071910E-15 Laplacian 0.7605492E+00 (-1/4)Del**2(Rho)) -0.1901373E+00 Diamond 0.2281061E+01 Metallicity 0.6615849E+01 Ellipticity 0.1367729E-01 Gb(Abramov) 0.3364115E+00 Vb(Abramov) -0.4826856E+00 Hb(Abramov) -0.1462742E+00 Ex_ueg -0.9101888E-01 Ec_ueg -0.1225505E-01 Delta_ex -0.8865296E-01 Delta_ec 0.1769700E-01 Delta_et -0.2440025E+00 Pxc 0.7427052E+01 Qxc -0.5009490E+01 3,-1 38 3 -1 -1.781274 -0.303615 -1.618392 Rho 0.6654278E-01 |GRAD(Rho)| 0.8877028E-14 GRAD(Rho)x -0.6787224E-14 GRAD(Rho)y 0.3494080E-14 GRAD(Rho)z -0.4530632E-14 Laplacian 0.2815593E+00 (-1/4)Del**2(Rho)) -0.7038983E-01 Diamond 0.2143265E+00 Metallicity 0.2674309E+01 Ellipticity 0.1041765E+00 Gb(Abramov) 0.7830058E-01 Vb(Abramov) -0.8621132E-01 Hb(Abramov) -0.7910746E-02 Ex_ueg -0.1991528E-01 Ec_ueg -0.3347876E-02 Delta_ex -0.2503614E-01 Delta_ec 0.8571561E-02 Delta_et -0.9732804E-01 Pxc 0.5948630E+01 Qxc -0.2920839E+01 3,-1 39 3 -1 -2.028424 1.034822 -1.958769 Rho 0.1190976E+00 |GRAD(Rho)| 0.1313275E-14 GRAD(Rho)x -0.8743142E-15 GRAD(Rho)y -0.9563747E-15 GRAD(Rho)z -0.2135709E-15 Laplacian 0.5013972E+00 (-1/4)Del**2(Rho)) -0.1253493E+00 Diamond 0.7886077E+00 Metallicity 0.3962200E+01 Ellipticity 0.3933662E-02 Gb(Abramov) 0.1663427E+00 Vb(Abramov) -0.2073361E+00 Hb(Abramov) -0.4099341E-01 Ex_ueg -0.4327687E-01 Ec_ueg -0.6495787E-02 Delta_ex -0.5117230E-01 Delta_ec 0.1389558E-01 Delta_et -0.1790950E+00 Pxc 0.6662299E+01 Qxc -0.3682631E+01 3,-1 40 3 -1 -1.932526 -2.482188 0.425239 Rho 0.1755257E+00 |GRAD(Rho)| 0.2788489E-15 GRAD(Rho)x 0.1313375E-15 GRAD(Rho)y 0.8718341E-16 GRAD(Rho)z 0.2300135E-15 Laplacian 0.7067166E+00 (-1/4)Del**2(Rho)) -0.1766792E+00 Diamond 0.1715982E+01 Metallicity 0.5365405E+01 Ellipticity 0.4932056E-02 Gb(Abramov) 0.2757786E+00 Vb(Abramov) -0.3748781E+00 Hb(Abramov) -0.9909947E-01 Ex_ueg -0.7258375E-01 Ec_ueg -0.1009709E-01 Delta_ex -0.7880499E-01 Delta_ec 0.1703089E-01 Delta_et -0.2306426E+00 Pxc 0.7188582E+01 Qxc -0.4627181E+01 3,-1 41 3 -1 0.573172 -1.578150 3.138346 Rho 0.1260236E+00 |GRAD(Rho)| 0.8823504E-16 GRAD(Rho)x -0.7611099E-16 GRAD(Rho)y -0.2978845E-16 GRAD(Rho)z 0.3324435E-16 Laplacian 0.5093745E+00 (-1/4)Del**2(Rho)) -0.1273436E+00 Diamond 0.8595237E+00 Metallicity 0.4285443E+01 Ellipticity 0.3146238E-01 Gb(Abramov) 0.1758497E+00 Vb(Abramov) -0.2243558E+00 Hb(Abramov) -0.4850610E-01 Ex_ueg -0.4666460E-01 Ec_ueg -0.6926845E-02 Delta_ex -0.5271420E-01 Delta_ec 0.1397874E-01 Delta_et -0.1820623E+00 Pxc 0.6736775E+01 Qxc -0.3771027E+01 3,-1 42 3 +1 -2.152008 -1.065342 -1.413706 Rho 0.3203753E-01 |GRAD(Rho)| 0.2793263E-16 GRAD(Rho)x -0.2411225E-16 GRAD(Rho)y -0.1372844E-16 GRAD(Rho)z -0.3218914E-17 Laplacian 0.1296973E+00 (-1/4)Del**2(Rho)) -0.3242432E-01 Diamond 0.2408516E-01 Metallicity 0.1717041E+01 Ellipticity -0.6212771E+01 Gb(Abramov) 0.3089519E-01 Vb(Abramov) -0.2936606E-01 Hb(Abramov) 0.1529127E-02 Ex_ueg -0.7515023E-02 Ec_ueg -0.1449176E-02 Delta_ex -0.8639881E-02 Delta_ec 0.2230268E-02 Delta_et -0.2088970E-01 Pxc 0.5185721E+01 Qxc -0.3873920E+01 3,+1 43 3 +1 -2.044315 -1.436900 -1.179936 Rho 0.3190687E-01 |GRAD(Rho)| 0.1370436E-15 GRAD(Rho)x -0.1146402E-15 GRAD(Rho)y -0.6970475E-16 GRAD(Rho)z -0.2792557E-16 Laplacian 0.1268236E+00 (-1/4)Del**2(Rho)) -0.3170590E-01 Diamond 0.2266459E-01 Metallicity 0.1744028E+01 Ellipticity -0.5210763E+01 Gb(Abramov) 0.3035326E-01 Vb(Abramov) -0.2900062E-01 Hb(Abramov) 0.1352639E-02 Ex_ueg -0.7474187E-02 Ec_ueg -0.1442379E-02 Delta_ex -0.8379911E-02 Delta_ec 0.2075158E-02 Delta_et -0.1942182E-01 Pxc 0.5181848E+01 Qxc -0.4038204E+01 3,+1 44 3 +1 1.308876 0.617554 0.762163 Rho 0.1256971E-01 |GRAD(Rho)| 0.2563079E-14 GRAD(Rho)x 0.1963236E-14 GRAD(Rho)y 0.8813847E-15 GRAD(Rho)z 0.1392207E-14 Laplacian 0.4377188E-01 (-1/4)Del**2(Rho)) -0.1094297E-01 Diamond 0.2178688E-02 Metallicity 0.1069777E+01 Ellipticity -0.2382260E+01 Gb(Abramov) 0.9246404E-02 Vb(Abramov) -0.7549837E-02 Hb(Abramov) 0.1696567E-02 Ex_ueg -0.2158500E-02 Ec_ueg -0.4859323E-03 Delta_ex -0.2262191E-02 Delta_ec 0.7182691E-03 Delta_et -0.5334702E-02 Pxc 0.4441977E+01 Qxc -0.3149504E+01 3,+1 45 3 +1 -0.793320 0.988355 -0.823124 Rho 0.1914381E-01 |GRAD(Rho)| 0.1219754E-16 GRAD(Rho)x -0.5769141E-17 GRAD(Rho)y 0.1019828E-17 GRAD(Rho)z -0.1069845E-16 Laplacian 0.6355234E-01 (-1/4)Del**2(Rho)) -0.1588809E-01 Diamond 0.4858624E-02 Metallicity 0.1485465E+01 Ellipticity -0.4037962E+01 Gb(Abramov) 0.1452559E-01 Vb(Abramov) -0.1316309E-01 Hb(Abramov) 0.1362497E-02 Ex_ueg -0.3782303E-02 Ec_ueg -0.7986438E-03 Delta_ex -0.3543480E-02 Delta_ec 0.8292836E-03 Delta_et -0.6947538E-02 Pxc 0.4735907E+01 Qxc -0.4272941E+01 3,+1 46 3 +1 -0.280809 1.201452 -1.207155 Rho 0.1742693E-01 |GRAD(Rho)| 0.1060819E-16 GRAD(Rho)x 0.9014548E-17 GRAD(Rho)y -0.3855059E-17 GRAD(Rho)z 0.4050935E-17 Laplacian 0.5745913E-01 (-1/4)Del**2(Rho)) -0.1436478E-01 Diamond 0.4314900E-02 Metallicity 0.1404825E+01 Ellipticity -0.3492983E+01 Gb(Abramov) 0.1293986E-01 Vb(Abramov) -0.1151493E-01 Hb(Abramov) 0.1424926E-02 Ex_ueg -0.3336924E-02 Ec_ueg -0.7155547E-03 Delta_ex -0.3203156E-02 Delta_ec 0.8928911E-03 Delta_et -0.7236256E-02 Pxc 0.4663409E+01 Qxc -0.3587398E+01 3,+1 47 3 -1 -0.725684 2.232247 -2.102737 Rho 0.1240842E+00 |GRAD(Rho)| 0.6780564E-14 GRAD(Rho)x 0.4174178E-16 GRAD(Rho)y 0.6160830E-14 GRAD(Rho)z -0.2831692E-14 Laplacian 0.5273657E+00 (-1/4)Del**2(Rho)) -0.1318414E+00 Diamond 0.8615693E+00 Metallicity 0.4033623E+01 Ellipticity 0.8785370E-02 Gb(Abramov) 0.1765274E+00 Vb(Abramov) -0.2212133E+00 Hb(Abramov) -0.4468595E-01 Ex_ueg -0.4570955E-01 Ec_ueg -0.6805808E-02 Delta_ex -0.5422275E-01 Delta_ec 0.1425272E-01 Delta_et -0.1846716E+00 Pxc 0.6716256E+01 Qxc -0.3804380E+01 3,-1 48 3 -1 -1.001018 -2.130846 1.909000 Rho 0.9464813E-01 |GRAD(Rho)| 0.1299184E-14 GRAD(Rho)x -0.1123694E-14 GRAD(Rho)y -0.1982235E-15 GRAD(Rho)z -0.6212072E-15 Laplacian 0.4253425E+00 (-1/4)Del**2(Rho)) -0.1063356E+00 Diamond 0.5191628E+00 Metallicity 0.3184646E+01 Ellipticity 0.1206206E-01 Gb(Abramov) 0.1273306E+00 Vb(Abramov) -0.1483256E+00 Hb(Abramov) -0.2099500E-01 Ex_ueg -0.3185672E-01 Ec_ueg -0.5002011E-02 Delta_ex -0.4136941E-01 Delta_ec 0.1279730E-01 Delta_et -0.1580944E+00 Pxc 0.6368783E+01 Qxc -0.3232667E+01 3,-1 49 3 -1 -0.922017 -1.829074 3.402739 Rho 0.2028437E+00 |GRAD(Rho)| 0.2957078E-15 GRAD(Rho)x 0.2109857E-15 GRAD(Rho)y -0.2989687E-16 GRAD(Rho)z 0.2050226E-15 Laplacian 0.7513558E+00 (-1/4)Del**2(Rho)) -0.1878390E+00 Diamond 0.2184963E+01 Metallicity 0.6422487E+01 Ellipticity 0.1757607E-01 Gb(Abramov) 0.3262915E+00 Vb(Abramov) -0.4647441E+00 Hb(Abramov) -0.1384526E+00 Ex_ueg -0.8802384E-01 Ec_ueg -0.1190854E-01 Delta_ex -0.8701021E-01 Delta_ec 0.1758591E-01 Delta_et -0.2419387E+00 Pxc 0.7391657E+01 Qxc -0.4947723E+01 3,-1 50 3 -1 -0.432275 -0.363905 -0.603287 Rho 0.1727121E+00 |GRAD(Rho)| 0.2443485E-10 GRAD(Rho)x -0.1615064E-10 GRAD(Rho)y -0.1760322E-10 GRAD(Rho)z -0.5132776E-11 Laplacian 0.4215606E+00 (-1/4)Del**2(Rho)) -0.1053901E+00 Diamond 0.1033530E+01 Metallicity 0.8755704E+01 Ellipticity 0.2542145E-01 Gb(Abramov) 0.2240542E+00 Vb(Abramov) -0.3427184E+00 Hb(Abramov) -0.1186641E+00 Ex_ueg -0.7103658E-01 Ec_ueg -0.9912937E-02 Delta_ex -0.4706164E-01 Delta_ec 0.1063846E-01 Delta_et -0.1450647E+00 Pxc 0.7166048E+01 Qxc -0.4423727E+01 3,-1 51 3 -1 -0.417352 0.610281 0.336962 Rho 0.1525235E+00 |GRAD(Rho)| 0.1948535E-15 GRAD(Rho)x -0.1647987E-15 GRAD(Rho)y 0.9367507E-16 GRAD(Rho)z 0.4510281E-16 Laplacian 0.3248876E+00 (-1/4)Del**2(Rho)) -0.8122190E-01 Diamond 0.7055952E+00 Metallicity 0.9235091E+01 Ellipticity 0.6810372E-01 Gb(Abramov) 0.1791632E+00 Vb(Abramov) -0.2771045E+00 Hb(Abramov) -0.9794131E-01 Ex_ueg -0.6018672E-01 Ec_ueg -0.8605248E-02 Delta_ex -0.3536351E-01 Delta_ec 0.8798359E-02 Delta_et -0.1187857E+00 Pxc 0.6994187E+01 Qxc -0.4019331E+01 3,-1 52 3 -1 0.250311 -1.479331 1.840399 Rho 0.6432725E-01 |GRAD(Rho)| 0.8048103E-11 GRAD(Rho)x 0.3569772E-11 GRAD(Rho)y 0.3967980E-11 GRAD(Rho)z -0.6023605E-11 Laplacian 0.2787989E+00 (-1/4)Del**2(Rho)) -0.6969972E-01 Diamond 0.2047730E+00 Metallicity 0.2552586E+01 Ellipticity 0.8337297E-01 Gb(Abramov) 0.7611891E-01 Vb(Abramov) -0.8253809E-01 Hb(Abramov) -0.6419185E-02 Ex_ueg -0.1903612E-01 Ec_ueg -0.3220929E-02 Delta_ex -0.2464161E-01 Delta_ec 0.8604846E-02 Delta_et -0.9693875E-01 Pxc 0.5910132E+01 Qxc -0.2863689E+01 3,-1 53 3 -1 -0.317567 3.583158 -2.794611 Rho 0.1983321E+00 |GRAD(Rho)| 0.1642925E-15 GRAD(Rho)x -0.1214306E-15 GRAD(Rho)y 0.1024571E-15 GRAD(Rho)z -0.4182310E-16 Laplacian 0.7467673E+00 (-1/4)Del**2(Rho)) -0.1866918E+00 Diamond 0.2104804E+01 Metallicity 0.6224193E+01 Ellipticity 0.1485570E-01 Gb(Abramov) 0.3181289E+00 Vb(Abramov) -0.4495659E+00 Hb(Abramov) -0.1314370E+00 Ex_ueg -0.8542320E-01 Ec_ueg -0.1160648E-01 Delta_ex -0.8592271E-01 Delta_ec 0.1747734E-01 Delta_et -0.2396315E+00 Pxc 0.7359958E+01 Qxc -0.4916235E+01 3,-1 54 3 +1 1.030703 2.189919 -1.382048 Rho 0.2416241E-01 |GRAD(Rho)| 0.2339918E-12 GRAD(Rho)x -0.9667637E-14 GRAD(Rho)y -0.2086530E-12 GRAD(Rho)z 0.1054637E-12 Laplacian 0.8789667E-01 (-1/4)Del**2(Rho)) -0.2197417E-01 Diamond 0.9613260E-02 Metallicity 0.1583220E+01 Ellipticity -0.2608406E+01 Gb(Abramov) 0.2044777E-01 Vb(Abramov) -0.1892137E-01 Hb(Abramov) 0.1526400E-02 Ex_ueg -0.5159078E-02 Ec_ueg -0.1046636E-02 Delta_ex -0.5263119E-02 Delta_ec 0.1216407E-02 Delta_et -0.1071839E-01 Pxc 0.4929200E+01 Qxc -0.4326777E+01 3,+1 55 3 -1 -0.042728 -2.991502 2.828145 Rho 0.2064296E+00 |GRAD(Rho)| 0.1746590E-14 GRAD(Rho)x -0.1667151E-14 GRAD(Rho)y 0.3674361E-15 GRAD(Rho)z -0.3690218E-15 Laplacian 0.7536630E+00 (-1/4)Del**2(Rho)) -0.1884158E+00 Diamond 0.2242822E+01 Metallicity 0.6592587E+01 Ellipticity 0.1354029E-01 Gb(Abramov) 0.3326351E+00 Vb(Abramov) -0.4768544E+00 Hb(Abramov) -0.1442193E+00 Ex_ueg -0.9010475E-01 Ec_ueg -0.1214944E-01 Delta_ex -0.8769886E-01 Delta_ec 0.1760715E-01 Delta_et -0.2427469E+00 Pxc 0.7416371E+01 Qxc -0.4980867E+01 3,-1 56 3 -1 0.637032 1.814767 -1.716355 Rho 0.3117302E-01 |GRAD(Rho)| 0.3444962E-16 GRAD(Rho)x -0.6361641E-17 GRAD(Rho)y -0.2927791E-16 GRAD(Rho)z -0.1700323E-16 Laplacian 0.1234985E+00 (-1/4)Del**2(Rho)) -0.3087463E-01 Diamond 0.3441966E-01 Metallicity 0.1722858E+01 Ellipticity 0.9959006E-01 Gb(Abramov) 0.2944852E-01 Vb(Abramov) -0.2802241E-01 Hb(Abramov) 0.1426110E-02 Ex_ueg -0.7245864E-02 Ec_ueg -0.1404270E-02 Delta_ex -0.9164424E-02 Delta_ec 0.3905726E-02 Delta_et -0.3625002E-01 Pxc 0.5159879E+01 Qxc -0.2346407E+01 3,-1 57 3 -1 0.510675 2.362166 -3.244485 Rho 0.2030903E+00 |GRAD(Rho)| 0.9366912E-16 GRAD(Rho)x 0.7231628E-16 GRAD(Rho)y 0.5773377E-16 GRAD(Rho)z 0.1452831E-16 Laplacian 0.7464693E+00 (-1/4)Del**2(Rho)) -0.1866173E+00 Diamond 0.2176453E+01 Metallicity 0.6477634E+01 Ellipticity 0.9419982E-02 Gb(Abramov) 0.3258847E+00 Vb(Abramov) -0.4651520E+00 Hb(Abramov) -0.1392674E+00 Ex_ueg -0.8816656E-01 Ec_ueg -0.1192508E-01 Delta_ex -0.8648799E-01 Delta_ec 0.1749572E-01 Delta_et -0.2408267E+00 Pxc 0.7393370E+01 Qxc -0.4943380E+01 3,-1 58 3 -1 0.819029 3.161554 -1.816329 Rho 0.1340555E+00 |GRAD(Rho)| 0.2186136E-15 GRAD(Rho)x 0.1719545E-15 GRAD(Rho)y 0.8176240E-16 GRAD(Rho)z 0.1074173E-15 Laplacian 0.5418976E+00 (-1/4)Del**2(Rho)) -0.1354744E+00 Diamond 0.9740642E+00 Metallicity 0.4465158E+01 Ellipticity 0.3869259E-01 Gb(Abramov) 0.1911354E+00 Vb(Abramov) -0.2467963E+00 Hb(Abramov) -0.5566097E-01 Ex_ueg -0.5067158E-01 Ec_ueg -0.7430786E-02 Delta_ex -0.5678960E-01 Delta_ec 0.1443359E-01 Delta_et -0.1895484E+00 Pxc 0.6819141E+01 Qxc -0.3934543E+01 3,-1 59 3 +1 1.437377 -0.779191 2.167032 Rho 0.2528792E-01 |GRAD(Rho)| 0.4140029E-13 GRAD(Rho)x 0.3250546E-13 GRAD(Rho)y 0.1307947E-13 GRAD(Rho)z 0.2205237E-13 Laplacian 0.9766739E-01 (-1/4)Del**2(Rho)) -0.2441685E-01 Diamond 0.1032486E-01 Metallicity 0.1537159E+01 Ellipticity -0.1976272E+01 Gb(Abramov) 0.2253333E-01 Vb(Abramov) -0.2064981E-01 Hb(Abramov) 0.1883521E-02 Ex_ueg -0.5481960E-02 Ec_ueg -0.1103221E-02 Delta_ex -0.5809347E-02 Delta_ec 0.1150912E-02 Delta_et -0.1030112E-01 Pxc 0.4969048E+01 Qxc -0.5047604E+01 3,+1 60 3 -1 0.414960 -0.433432 0.458219 Rho 0.1812914E+00 |GRAD(Rho)| 0.5174780E-14 GRAD(Rho)x 0.2000136E-14 GRAD(Rho)y -0.3243933E-14 GRAD(Rho)z 0.3500672E-14 Laplacian 0.4680013E+00 (-1/4)Del**2(Rho)) -0.1170003E+00 Diamond 0.1212357E+01 Metallicity 0.8550568E+01 Ellipticity 0.2062669E-01 Gb(Abramov) 0.2447368E+00 Vb(Abramov) -0.3724732E+00 Hb(Abramov) -0.1277364E+00 Ex_ueg -0.7578004E-01 Ec_ueg -0.1047588E-01 Delta_ex -0.5285288E-01 Delta_ec 0.1161096E-01 Delta_et -0.1590758E+00 Pxc 0.7233761E+01 Qxc -0.4551982E+01 3,-1 61 3 -1 1.703254 -0.547717 1.789464 Rho 0.2980549E-01 |GRAD(Rho)| 0.4668871E-14 GRAD(Rho)x -0.4538154E-14 GRAD(Rho)y 0.1056376E-14 GRAD(Rho)z -0.2959403E-15 Laplacian 0.1233864E+00 (-1/4)Del**2(Rho)) -0.3084660E-01 Diamond 0.3264508E-01 Metallicity 0.1600195E+01 Ellipticity 0.1665868E+00 Gb(Abramov) 0.2879116E-01 Vb(Abramov) -0.2673573E-01 Hb(Abramov) 0.2055439E-02 Ex_ueg -0.6825168E-02 Ec_ueg -0.1333578E-02 Delta_ex -0.9083268E-02 Delta_ec 0.3947436E-02 Delta_et -0.3617615E-01 Pxc 0.5117936E+01 Qxc -0.2301055E+01 3,-1 62 3 -1 3.053404 3.376656 0.429244 Rho 0.1971621E+00 |GRAD(Rho)| 0.7985412E-15 GRAD(Rho)x -0.3681680E-15 GRAD(Rho)y -0.5966365E-15 GRAD(Rho)z -0.3822897E-15 Laplacian 0.7466604E+00 (-1/4)Del**2(Rho)) -0.1866651E+00 Diamond 0.2090524E+01 Metallicity 0.6163999E+01 Ellipticity 0.1388895E-01 Gb(Abramov) 0.3162107E+00 Vb(Abramov) -0.4457562E+00 Hb(Abramov) -0.1295456E+00 Ex_ueg -0.8475196E-01 Ec_ueg -0.1152833E-01 Delta_ex -0.8578731E-01 Delta_ec 0.1751459E-01 Delta_et -0.2400641E+00 Pxc 0.7351625E+01 Qxc -0.4898047E+01 3,-1 63 3 -1 2.033670 3.076866 -0.683637 Rho 0.1243837E+00 |GRAD(Rho)| 0.3713399E-13 GRAD(Rho)x 0.2486215E-13 GRAD(Rho)y -0.1462377E-13 GRAD(Rho)z 0.2338700E-13 Laplacian 0.5081157E+00 (-1/4)Del**2(Rho)) -0.1270289E+00 Diamond 0.8381051E+00 Metallicity 0.4203296E+01 Ellipticity 0.3823773E-01 Gb(Abramov) 0.1736760E+00 Vb(Abramov) -0.2203230E+00 Hb(Abramov) -0.4664705E-01 Ex_ueg -0.4585675E-01 Ec_ueg -0.6824487E-02 Delta_ex -0.5234487E-01 Delta_ec 0.1385199E-01 Delta_et -0.1797719E+00 Pxc 0.6719442E+01 Qxc -0.3778869E+01 3,-1 64 3 -1 1.915916 1.722727 -0.525602 Rho 0.3939826E-01 |GRAD(Rho)| 0.8957370E-16 GRAD(Rho)x -0.5191253E-16 GRAD(Rho)y -0.6614989E-16 GRAD(Rho)z -0.3086630E-16 Laplacian 0.1633043E+00 (-1/4)Del**2(Rho)) -0.4082608E-01 Diamond 0.6450938E-01 Metallicity 0.1924910E+01 Ellipticity 0.4646151E-01 Gb(Abramov) 0.4031515E-01 Vb(Abramov) -0.3980421E-01 Hb(Abramov) 0.5109357E-03 Ex_ueg -0.9901199E-02 Ec_ueg -0.1837828E-02 Delta_ex -0.1294027E-01 Delta_ec 0.5364052E-02 Delta_et -0.5314312E-01 Pxc 0.5387445E+01 Qxc -0.2412406E+01 3,-1 65 3 -1 2.493418 1.977169 0.783721 Rho 0.1280801E+00 |GRAD(Rho)| 0.2617778E-14 GRAD(Rho)x 0.5166494E-15 GRAD(Rho)y 0.1484761E-14 GRAD(Rho)z -0.2093161E-14 Laplacian 0.5457986E+00 (-1/4)Del**2(Rho)) -0.1364496E+00 Diamond 0.9326337E+00 Metallicity 0.4108816E+01 Ellipticity 0.1281241E-01 Gb(Abramov) 0.1844075E+00 Vb(Abramov) -0.2323654E+00 Hb(Abramov) -0.4795787E-01 Ex_ueg -0.4768266E-01 Ec_ueg -0.7055466E-02 Delta_ex -0.5662278E-01 Delta_ec 0.1478034E-01 Delta_et -0.1927940E+00 Pxc 0.6758259E+01 Qxc -0.3830953E+01 3,-1 66 3 -1 1.954156 -0.690157 3.077236 Rho 0.1320519E+00 |GRAD(Rho)| 0.3693426E-14 GRAD(Rho)x 0.1953759E-14 GRAD(Rho)y 0.2249557E-14 GRAD(Rho)z -0.2182594E-14 Laplacian 0.5368444E+00 (-1/4)Del**2(Rho)) -0.1342111E+00 Diamond 0.9452515E+00 Metallicity 0.4395476E+01 Ellipticity 0.4645537E-01 Gb(Abramov) 0.1877943E+00 Vb(Abramov) -0.2413776E+00 Hb(Abramov) -0.5358324E-01 Ex_ueg -0.4966434E-01 Ec_ueg -0.7304679E-02 Delta_ex -0.5602778E-01 Delta_ec 0.1429917E-01 Delta_et -0.1872265E+00 Pxc 0.6798976E+01 Qxc -0.3918253E+01 3,-1 67 3 -1 2.486948 0.694701 2.007509 Rho 0.1326113E+00 |GRAD(Rho)| 0.1269620E-14 GRAD(Rho)x 0.7711252E-15 GRAD(Rho)y -0.9613621E-15 GRAD(Rho)z -0.3050945E-15 Laplacian 0.5672740E+00 (-1/4)Del**2(Rho)) -0.1418185E+00 Diamond 0.1004650E+01 Metallicity 0.4189103E+01 Ellipticity 0.6472123E-02 Gb(Abramov) 0.1935611E+00 Vb(Abramov) -0.2453036E+00 Hb(Abramov) -0.5174256E-01 Ex_ueg -0.4994504E-01 Ec_ueg -0.7339860E-02 Delta_ex -0.5927247E-01 Delta_ec 0.1510987E-01 Delta_et -0.1980070E+00 Pxc 0.6804631E+01 Qxc -0.3922766E+01 3,-1 68 3 -1 3.464386 2.249385 -0.537972 Rho 0.2034323E+00 |GRAD(Rho)| 0.2225219E-15 GRAD(Rho)x 0.1357421E-15 GRAD(Rho)y 0.5019856E-16 GRAD(Rho)z -0.1690271E-15 Laplacian 0.7453939E+00 (-1/4)Del**2(Rho)) -0.1863485E+00 Diamond 0.2181481E+01 Metallicity 0.6505199E+01 Ellipticity 0.8281779E-02 Gb(Abramov) 0.3262713E+00 Vb(Abramov) -0.4661941E+00 Hb(Abramov) -0.1399228E+00 Ex_ueg -0.8836461E-01 Ec_ueg -0.1194804E-01 Delta_ex -0.8642552E-01 Delta_ec 0.1750703E-01 Delta_et -0.2411716E+00 Pxc 0.7395743E+01 Qxc -0.4936617E+01 3,-1 69 3 -1 3.306650 -0.749245 2.121896 Rho 0.2011583E+00 |GRAD(Rho)| 0.2681298E-15 GRAD(Rho)x -0.7974307E-16 GRAD(Rho)y 0.2371150E-15 GRAD(Rho)z 0.9649399E-16 Laplacian 0.7412002E+00 (-1/4)Del**2(Rho)) -0.1853001E+00 Diamond 0.2136108E+01 Metallicity 0.6420579E+01 Ellipticity 0.8740061E-02 Gb(Abramov) 0.3218223E+00 Vb(Abramov) -0.4583445E+00 Hb(Abramov) -0.1365222E+00 Ex_ueg -0.8705004E-01 Ec_ueg -0.1179557E-01 Delta_ex -0.8566610E-01 Delta_ec 0.1741422E-01 Delta_et -0.2395078E+00 Pxc 0.7379895E+01 Qxc -0.4919318E+01 3,-1 70 3 -1 -3.512414 0.629807 -1.883975 Rho 0.2028373E+00 |GRAD(Rho)| 0.6413816E-15 GRAD(Rho)x 0.4683753E-15 GRAD(Rho)y -0.4380719E-15 GRAD(Rho)z -0.9378349E-17 Laplacian 0.7543819E+00 (-1/4)Del**2(Rho)) -0.1885955E+00 Diamond 0.2190253E+01 Metallicity 0.6396393E+01 Ellipticity 0.1867097E-01 Gb(Abramov) 0.3267854E+00 Vb(Abramov) -0.4649754E+00 Hb(Abramov) -0.1381900E+00 Ex_ueg -0.8802019E-01 Ec_ueg -0.1190812E-01 Delta_ex -0.8733711E-01 Delta_ec 0.1761612E-01 Delta_et -0.2422104E+00 Pxc 0.7391613E+01 Qxc -0.4957795E+01 3,-1 71 3 -1 -2.111405 -1.216594 -1.327250 Rho 0.3211350E-01 |GRAD(Rho)| 0.6910657E-16 GRAD(Rho)x 0.5773731E-16 GRAD(Rho)y 0.3736444E-16 GRAD(Rho)z 0.6783817E-17 Laplacian 0.1353838E+00 (-1/4)Del**2(Rho)) -0.3384594E-01 Diamond 0.2860563E-01 Metallicity 0.1651427E+01 Ellipticity 0.9224537E+01 Gb(Abramov) 0.3187965E-01 Vb(Abramov) -0.2991335E-01 Hb(Abramov) 0.1966297E-02 Ex_ueg -0.7538796E-02 Ec_ueg -0.1453131E-02 Delta_ex -0.9287538E-02 Delta_ec 0.2797728E-02 Delta_et -0.2620611E-01 Pxc 0.5187968E+01 Qxc -0.3319672E+01 3,-1 72 3 -1 -0.766675 0.918912 -0.911020 Rho 0.1916274E-01 |GRAD(Rho)| 0.2318411E-16 GRAD(Rho)x 0.1174326E-16 GRAD(Rho)y -0.1969267E-16 GRAD(Rho)z -0.3434719E-17 Laplacian 0.6251141E-01 (-1/4)Del**2(Rho)) -0.1562785E-01 Diamond 0.5116575E-02 Metallicity 0.1512690E+01 Ellipticity 0.2637530E+01 Gb(Abramov) 0.1435858E-01 Vb(Abramov) -0.1308932E-01 Hb(Abramov) 0.1269269E-02 Ex_ueg -0.3787290E-02 Ec_ueg -0.7995650E-03 Delta_ex -0.3537626E-02 Delta_ec 0.9071969E-03 Delta_et -0.7555030E-02 Pxc 0.4736688E+01 Qxc -0.3899513E+01 3,-1 73 3 -1 0.624414 0.488384 -0.555798 Rho 0.1880166E+00 |GRAD(Rho)| 0.3058431E-15 GRAD(Rho)x -0.1353084E-15 GRAD(Rho)y -0.1040834E-16 GRAD(Rho)z 0.2740863E-15 Laplacian 0.4822615E+00 (-1/4)Del**2(Rho)) -0.1205654E+00 Diamond 0.1282221E+01 Metallicity 0.8817068E+01 Ellipticity 0.2149005E-01 Gb(Abramov) 0.2575491E+00 Vb(Abramov) -0.3945328E+00 Hb(Abramov) -0.1369837E+00 Ex_ueg -0.7955118E-01 Ec_ueg -0.1092011E-01 Delta_ex -0.5479496E-01 Delta_ec 0.1154908E-01 Delta_et -0.1579203E+00 Pxc 0.7284831E+01 Qxc -0.4744532E+01 3,-1 74 3 -1 3.204223 0.216603 3.325950 Rho 0.1974987E+00 |GRAD(Rho)| 0.4513535E-14 GRAD(Rho)x -0.2479462E-14 GRAD(Rho)y -0.1602098E-14 GRAD(Rho)z -0.3414315E-14 Laplacian 0.7426684E+00 (-1/4)Del**2(Rho)) -0.1856671E+00 Diamond 0.2084992E+01 Metallicity 0.6214773E+01 Ellipticity 0.1364027E-01 Gb(Abramov) 0.3160912E+00 Vb(Abramov) -0.4465154E+00 Hb(Abramov) -0.1304241E+00 Ex_ueg -0.8494492E-01 Ec_ueg -0.1155080E-01 Delta_ex -0.8537528E-01 Delta_ec 0.1742985E-01 Delta_et -0.2389945E+00 Pxc 0.7354027E+01 Qxc -0.4898223E+01 3,-1 75 3 -1 -1.587376 -3.309023 -0.918803 Rho 0.2279410E+00 |GRAD(Rho)| 0.1939451E-15 GRAD(Rho)x 0.1946143E-16 GRAD(Rho)y -0.1498367E-15 GRAD(Rho)z 0.1215933E-15 Laplacian 0.8235169E+00 (-1/4)Del**2(Rho)) -0.2058792E+00 Diamond 0.2752698E+01 Metallicity 0.7117235E+01 Ellipticity 0.1605384E-02 Gb(Abramov) 0.3814680E+00 Vb(Abramov) -0.5570567E+00 Hb(Abramov) -0.1755887E+00 Ex_ueg -0.1028367E+00 Ec_ueg -0.1360949E-01 Delta_ex -0.9825828E-01 Delta_ec 0.1862523E-01 Delta_et -0.2580949E+00 Pxc 0.7556250E+01 Qxc -0.5275546E+01 3,-1 76 3 -1 -1.357130 1.679428 -0.566443 Rho 0.3436067E-01 |GRAD(Rho)| 0.1133891E-15 GRAD(Rho)x 0.7645817E-16 GRAD(Rho)y -0.5536709E-16 GRAD(Rho)z 0.6281497E-16 Laplacian 0.1050582E+00 (-1/4)Del**2(Rho)) -0.2626456E-01 Diamond 0.4090877E-01 Metallicity 0.2382059E+01 Ellipticity 0.8200528E-01 Gb(Abramov) 0.2793699E-01 Vb(Abramov) -0.2960943E-01 Hb(Abramov) -0.1672434E-02 Ex_ueg -0.8250253E-02 Ec_ueg -0.1570652E-02 Delta_ex -0.8513021E-02 Delta_ec 0.4271051E-02 Delta_et -0.4075107E-01 Pxc 0.5252756E+01 Qxc -0.1993191E+01 3,-1 77 3 -1 -1.267980 1.595191 0.256185 Rho 0.3181371E+00 |GRAD(Rho)| 0.5729499E-15 GRAD(Rho)x 0.4365121E-16 GRAD(Rho)y 0.1707538E-15 GRAD(Rho)z -0.5451690E-15 Laplacian -0.1605723E+01 (-1/4)Del**2(Rho)) 0.4014309E+00 Diamond 0.5606753E+01 Metallicity -0.6362576E+01 Ellipticity 0.1763675E-01 Gb(Abramov) 0.1580685E+00 Vb(Abramov) -0.7175679E+00 Hb(Abramov) -0.5594994E+00 Ex_ueg -0.1603999E+00 Ec_ueg -0.2000810E-01 Delta_ex 0.1594113E+00 Delta_ec 0.5624571E-01 Delta_et -0.1331145E+01 Pxc 0.8016749E+01 Qxc 0.2834194E+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 41 52 49 48 55 66 57 56 58 53 47 37 68 64 65 63 62 35 75 36 33 40 32 38 70 39 71 61 67 74 69 60 50 73 51 77 72 76 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 10 11 11 11 11 13 14 15 16 16 17 23 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 14 13 20 25 29 17 17 17 17 30 23 30 1.987158 2.245101 1.809153 2.079798 1.802394 1.967005 1.808468 2.570004 1.961459 1.816562 1.984225 1.799261 1.807757 2.457592 1.970107 1.989826 1.818792 1.879084 1.763940 2.449459 1.766279 1.852997 2.081171 2.241061 1.809200 2.002227 2.478594 2.575275 1.955842 1.818065 1.812037 1.709241 1.733347 1.695602 1.795202 1.000075 2.844800 1.869726 1.987584 2.247332 1.809177 2.079995 1.802453 1.967264 1.808521 2.572120 1.961784 1.816594 1.984421 1.799321 1.807818 2.459822 1.970230 1.990196 1.818812 1.879355 1.763964 2.451282 1.766295 1.853193 2.081690 2.242613 1.809219 2.002414 2.483371 2.576999 1.955972 1.818099 1.812087 1.709306 1.733409 1.695657 1.795484 1.000179 2.850292 1.894298 26 27 23 27 23 26 23 29 26 24 25 25 23 29 26 26 24 25 24 27 23 23 25 27 23 26 29 29 25 24 23 24 23 24 24 20 31 26 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 Ta O Ta O O Ta O W Ta O Ta O O O O O As O O O O O O O O O O O O H 2.0288 -1.0785 2.0478 -1.0058 -0.9681 2.0325 -1.0076 2.3311 2.0489 -1.0304 2.0512 -0.8853 -1.0251 -1.0203 -0.9687 -0.7401 2.0687 -0.8762 -0.9804 -1.0897 -1.0883 -1.0049 -1.1181 -0.9811 -1.0100 -1.0231 -1.0065 -0.9775 -1.0192 0.2956 2.1466 1.9236 2.1418 1.9377 1.9400 2.1482 1.9368 2.1175 2.1464 1.9344 2.1373 1.9564 1.9407 1.9339 1.9506 1.8979 0.9138 1.9520 1.9371 1.9203 1.9244 1.9355 1.9208 1.9370 1.9351 1.9281 1.9337 1.9375 1.9364 0.5732 6.1308 5.1280 6.1222 5.0431 5.0016 6.1317 5.0457 6.1357 6.1236 5.0651 6.1258 4.8971 5.0515 5.0532 4.9849 4.8054 1.4736 4.8928 5.0182 5.1450 5.1373 5.0451 5.1712 5.0190 5.0509 5.0666 5.0488 5.0140 5.0581 0.1312 2.6634 0.0269 2.6578 0.0250 0.0264 2.6569 0.0251 3.3884 2.6510 0.0309 2.6551 0.0318 0.0328 0.0332 0.0332 0.0368 10.5439 0.0314 0.0251 0.0244 0.0266 0.0243 0.0261 0.0251 0.0241 0.0284 0.0240 0.0260 0.0246 0.0000 14.0304 0.0000 14.0304 0.0000 0.0000 14.0307 0.0000 14.0272 14.0302 0.0000 14.0306 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 Ta O Ta O O Ta O W Ta O Ta O O O O O As O O O O O O O O O O O O H 2.259687 -1.091021 2.231419 -1.079979 -1.051137 2.245663 -1.079241 2.399801 2.248218 -1.022805 2.231990 -0.928767 -1.075007 -1.083517 -1.073669 -0.653390 2.299569 -0.936002 -1.067177 -1.099128 -1.094706 -1.102180 -1.043844 -1.069135 -1.108780 -1.034325 -1.106196 -1.057959 -1.091227 0.032844 1.843743 -0.898245 1.801142 -1.001139 -0.964390 1.830544 -0.993539 1.916525 1.814599 -0.839635 1.813703 -0.824980 -0.811174 -0.837587 -0.850666 -0.757811 1.746212 -0.842573 -1.002294 -0.828391 -0.888934 -1.045723 -0.785733 -1.011213 -1.054911 -0.788481 -1.059532 -0.971511 -1.012919 0.304914 1.971690 -0.966802 1.919092 -1.008099 -0.975073 1.948520 -1.016592 2.017064 1.896860 -0.887222 1.937749 -0.818043 -0.894794 -0.907188 -0.900496 -0.760812 1.826505 -0.846939 -1.003712 -0.899865 -0.942197 -1.071956 -0.881682 -1.013422 -1.074588 -0.882476 -1.075703 -0.997751 -1.026508 0.334443 -13.16561602 -8.01438362 0.23571618 15.41490681 -14.55487447 -95.46085685 -105.43965549 16.71862791 115.57732591 -2.16375344 -185.9936 241.1062 -9.1316 -251.4206 -63.8057 -269.2453 Jun20-2024 02:02:39 Nodes: 1 Procs: 1 Jun20-2024 02:02:42 Nodes: 1 Procs: 1 0 Jun20-2024 02:02:45 Nodes: 1 Procs: 1 Jun20-2024 02:02:47 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 02:02:50 Nodes: 1 Procs: 1 Jun20-2024 02:02:53 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 02:02:58 Nodes: 1 Procs: 1 Jun20-2024 02:03:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 02:03:06 Nodes: 1 Procs: 1 Jun20-2024 02:03:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 02:03:11 Nodes: 1 Procs: 5 *** (NO TITLE) *** -7 -9.71601775 -9.87243276 -9.87749015 -9.88210371 -9.88372353 -9.88486365 -9.88531442 -9.88599178 -9.88640049 -9.88728832 -9.88759731 -9.88786533 -9.88797128 -9.88814099 -9.88820260 -9.88837855 -9.88842297 -9.88844101 -9.88848001 -9.88852948 -9.88857578 -9.88864572 -9.88876164 -9.88893013 -9.88901497 -9.88906338 -9.88909516 -9.88909188 -9.88909411 -9.88912791 -9.88920859 -9.88922348 -9.88926440 -9.88925640 -9.88928841 -9.88940554 -9.88947547 -9.88963607 -9.88960186 -9.88981284 -9.88992848 -9.89078855 -9.89114828 -9.89085113 -9.86631989 -9.87958617 -9.88770168 -9.88908236 -9.89085393 -9.89152632 -9.89227639 -9.89202920 -9.89250566 -9.89289749 -9.89289857 -9.89310609 -9.89349507 -9.89369819 -9.89386402 -9.89382389 -9.89407994 -9.89426927 -9.89430565 -9.89434212 -9.89433204 -9.89421251 -9.89194840 -9.89339779 -9.89421387 -9.89431012 -9.89439074 -9.89449408 -9.89448220 -9.89444055 -9.89428082 -9.89407557 -9.89452501 -9.89456350 -9.89458381 -9.89456886 -9.89454222 -9.89443733 -9.89458351 -9.89455223 -9.89457337 -9.89457391 -9.89458406 -9.89458241 GEOMETRY CONVERGED