ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.06 1.24 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 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.20 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 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:29 Nodes: 1 Procs: 1 Jun19-2024 11:42:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.10 3.32 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 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:29 Nodes: 1 Procs: 1 Jun19-2024 11:42:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:34 Nodes: 1 Procs: 1 Jun19-2024 11:42:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.06 1.48 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 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:29 Nodes: 1 Procs: 1 Jun19-2024 11:42:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:34 Nodes: 1 Procs: 1 Jun19-2024 11:42:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:41 Nodes: 1 Procs: 1 Jun19-2024 11:42:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:45 Hydrogen (TZP) c5-5 c5-5 c5-5 c5-5 c5-5 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.09 3.35 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 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:29 Nodes: 1 Procs: 1 Jun19-2024 11:42:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:34 Nodes: 1 Procs: 1 Jun19-2024 11:42:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:41 Nodes: 1 Procs: 1 Jun19-2024 11:42:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:42:45 Nodes: 1 Procs: 1 Jun19-2024 11:42:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1527.0562999999986 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019.304 Jun19-2024 11:42:47 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun19-2024 11:42:42 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 11:42:37 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 11:42:31 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 11:42:27 1 1 Hydrogen TZP 1 1 -9.23514028 0.23055141 0.00100000 F 0.06757127 0.00066667 F 0.23055141 0.06757127 0.22812261 0.01000000 F 0.08231268 0.00666667 F Cartesian 1527.0562999999986 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123.503639 258.812307 1348.569312 564.612959 1951.704773 782.265453 163.341069 609.417775 2454.418934 245.425090 983.530506 136.979105 622.958424 284.610330 328.609811 2679.432120 1988.052755 1095.387397 456.021670 105.958469 829.651480 136.673112 180.291441 223.371615 263.953666 211.512102 1513.348748 886.098437 1908.029269 2414.322750 777.114083 3626.394296 2232.343623 15998.781071 2571.497788 6382.762826 6397.579461 1138.441424 5694.162978 3260.223212 6479.085556 3008.520360 2221.903634 2635.527964 1611.863477 649.623069 3456.779121 1705.774898 566.252022 355.004645 556.204418 568.998793 29.458112 146.224439 760.605534 2660.562036 0.000000 0.000000 0.000000 0.000000 1.055423 2.857122 5.419922 1.479388 0.717083 1.332115 0.633482 1.300034 1.504518 1.411678 3.259302 4.864622 14.732589 6.144753 4.597692 9.881811 5.755888 6.681539 5.573140 10.746546 11.213439 8.639209 16.469179 13.642364 6.282561 13.256899 70.909020 30.902749 109.041715 45.999263 9.693778 38.424818 164.074208 16.611664 69.620580 9.876725 45.629502 20.951025 24.756349 207.515696 157.511926 87.822348 37.385546 8.770836 69.635390 11.626517 15.628921 20.156306 24.858753 20.083499 169.998735 101.350344 227.338725 294.095659 97.916593 575.919482 386.521751 2791.566240 460.575152 1161.282821 1192.775945 221.734620 1121.172158 645.827562 1302.261619 605.217089 452.015481 562.148106 356.210029 145.051644 772.205348 383.443719 128.626227 83.786483 132.620693 136.188676 7.095918 35.371604 239.112181 1898.693541 -19.162 -14.030 -3.707 61.761 47.535 64.295 -0.031 0.034 0.029 0.004 -0.042 -0.029 -0.021 -0.013 0.031 1.361 3.036 2.577 0.01248823 0.00665978 0.01130221 86.511966 77.881833 72.245463 1.000000 298.150000 34859.6832 37366.4392 64021.1181 1 NOSYM 298.15 47.846 39.652 144.876 232.375 0.889 0.889 72.705 74.483 2.981 2.981 116.969 122.930 1527.0562999999986 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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 -7.128 -7.071 -7.063 -7.038 -7.028 -6.844 -6.786 -6.658 -6.505 -5.837 -2.972 -2.774 -2.652 -2.505 -2.443 -2.175 -2.119 -1.860 -1.806 -1.710 A A A A A A A A A A A A A A A A A A A A 0.00000000035269 0.00026942906228 0.00023889394202 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 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 73 33 1 0.221843 -2.761113 2.306713 0.707135 1.717438 -2.845287 2.509539 2.607040 -0.069843 -2.834448 0.736168 -2.094720 2.453127 -0.053278 2.500615 1.925865 -1.937989 2.601873 1.363852 0.119460 -3.006053 -3.947779 1.231112 -3.339224 4.197599 2.282636 -0.351826 -3.071829 -1.094644 -2.036841 -1.667520 -3.643640 -1.899172 0.378084 -0.200007 1.794605 -1.240822 -0.327949 -0.561774 0.610823 1.624508 -0.451736 -1.607254 1.691358 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0.3189431E+03 3,-3 11 3 -3 -1.667520 -3.643640 -1.899172 Rho 0.3191486E+03 3,-3 12 3 -3 0.378084 -0.200007 1.794605 Rho 0.3190719E+03 3,-3 13 3 -3 -1.240822 -0.327949 -0.561774 Rho 0.3189709E+03 3,-3 14 3 -3 0.610823 1.624508 -0.451736 Rho 0.3189984E+03 3,-3 15 3 -3 -1.607254 1.691358 1.329771 Rho 0.3189722E+03 3,-3 16 3 -3 -3.503325 -2.953756 0.213124 Rho 0.3191603E+03 3,-3 17 3 -3 -3.410978 1.537591 -0.623331 Rho 0.3191990E+03 3,-3 18 3 -3 2.289959 1.631505 1.571106 Rho 0.3187832E+03 3,-3 19 3 -3 2.026749 2.790337 -1.977115 Rho 0.3189241E+03 3,-3 20 3 -3 0.796333 2.402014 -4.442454 Rho 0.3193285E+03 3,-3 21 3 -3 -1.197217 1.549913 -2.643149 Rho 0.3187537E+03 3,-3 22 3 -3 -0.918069 -2.295089 3.544601 Rho 0.3192966E+03 3,-3 23 3 -3 2.416158 0.446268 4.163308 Rho 0.3193439E+03 3,-3 24 3 -3 -0.589966 -2.714043 0.649695 Rho 0.3187950E+03 3,-3 25 3 -3 2.399786 4.252852 0.475971 Rho 0.3193417E+03 3,-3 26 3 -3 0.564025 -4.449314 2.599184 Rho 0.3192842E+03 3,-3 27 3 -3 4.124983 -0.369469 2.127047 Rho 0.3193296E+03 3,-3 28 3 -3 -2.084560 -2.379636 -0.704797 Rho 0.3882647E+07 3,-3 29 3 -3 -0.420696 0.658611 0.560907 Rho 0.4276096E+05 3,-3 30 3 -3 -2.382596 1.713814 0.664900 Rho 0.4165891E+00 3,-3 31 3 -1 -1.955817 1.160271 -2.381369 Rho 0.1488728E+00 |GRAD(Rho)| 0.3775314E-14 GRAD(Rho)x -0.2129102E-15 GRAD(Rho)y 0.1885672E-14 GRAD(Rho)z 0.3263726E-14 Laplacian 0.6318391E+00 (-1/4)Del**2(Rho)) -0.1579598E+00 Diamond 0.1274572E+01 Metallicity 0.4560708E+01 Ellipticity 0.7818274E-02 Gb(Abramov) 0.2253746E+00 Vb(Abramov) -0.2927894E+00 Hb(Abramov) -0.6741480E-01 Ex_ueg -0.5827365E-01 Ec_ueg -0.8371396E-02 Delta_ex -0.6778526E-01 Delta_ec 0.1616361E-01 Delta_et -0.2151763E+00 Pxc 0.6961043E+01 Qxc -0.4193697E+01 3,-1 32 3 -1 -3.437390 1.003816 -2.767260 Rho 0.2410435E+00 |GRAD(Rho)| 0.3462643E-15 GRAD(Rho)x -0.7269576E-16 GRAD(Rho)y -0.4800305E-16 GRAD(Rho)z 0.3351269E-15 Laplacian 0.8854219E+00 (-1/4)Del**2(Rho)) -0.2213555E+00 Diamond 0.3128254E+01 Metallicity 0.7265887E+01 Ellipticity 0.1069650E-01 Gb(Abramov) 0.4156276E+00 Vb(Abramov) -0.6098998E+00 Hb(Abramov) -0.1942722E+00 Ex_ueg -0.1107930E+00 Ec_ueg -0.1451128E-01 Delta_ex -0.1069944E+00 Delta_ec 0.1934910E-01 Delta_et -0.2672342E+00 Pxc 0.7634958E+01 Qxc -0.5529684E+01 3,-1 33 3 -1 -2.952833 -0.245284 -2.052345 Rho 0.1826664E+00 |GRAD(Rho)| 0.2795150E-13 GRAD(Rho)x -0.2088647E-13 GRAD(Rho)y 0.3476332E-14 GRAD(Rho)z -0.1824710E-13 Laplacian 0.6884662E+00 (-1/4)Del**2(Rho)) -0.1721166E+00 Diamond 0.1770855E+01 Metallicity 0.5886111E+01 Ellipticity 0.5152866E-01 Gb(Abramov) 0.2835939E+00 Vb(Abramov) -0.3950712E+00 Hb(Abramov) -0.1114773E+00 Ex_ueg -0.7654733E-01 Ec_ueg -0.1056650E-01 Delta_ex -0.7767699E-01 Delta_ec 0.1665209E-01 Delta_et -0.2271613E+00 Pxc 0.7244342E+01 Qxc -0.4664700E+01 3,-1 34 3 -1 -2.849618 -2.690523 -0.211038 Rho 0.2163229E+00 |GRAD(Rho)| 0.6224784E-15 GRAD(Rho)x 0.3892286E-15 GRAD(Rho)y 0.2998632E-15 GRAD(Rho)z -0.3821813E-15 Laplacian 0.7894948E+00 (-1/4)Del**2(Rho)) -0.1973737E+00 Diamond 0.2479624E+01 Metallicity 0.6804056E+01 Ellipticity 0.2355473E-01 Gb(Abramov) 0.3554061E+00 Vb(Abramov) -0.5134385E+00 Hb(Abramov) -0.1580324E+00 Ex_ueg -0.9590802E-01 Ec_ueg -0.1281776E-01 Delta_ex -0.9294342E-01 Delta_ec 0.1814132E-01 Delta_et -0.2507004E+00 Pxc 0.7482434E+01 Qxc -0.5123299E+01 3,-1 35 3 +1 -2.122042 -0.933803 -1.163500 Rho 0.3120783E-01 |GRAD(Rho)| 0.3640714E-16 GRAD(Rho)x -0.1914124E-16 GRAD(Rho)y -0.1916371E-16 GRAD(Rho)z -0.2432786E-16 Laplacian 0.1284500E+00 (-1/4)Del**2(Rho)) -0.3211250E-01 Diamond 0.2132760E-01 Metallicity 0.1659530E+01 Ellipticity -0.3071335E+01 Gb(Abramov) 0.3029027E-01 Vb(Abramov) -0.2846805E-01 Hb(Abramov) 0.1822224E-02 Ex_ueg -0.7256656E-02 Ec_ueg -0.1406075E-02 Delta_ex -0.8360651E-02 Delta_ec 0.1966662E-02 Delta_et -0.1832032E-01 Pxc 0.5160930E+01 Qxc -0.4251189E+01 3,+1 36 3 -1 -2.592809 -1.687260 -1.394367 Rho 0.9326730E-01 |GRAD(Rho)| 0.2567045E-12 GRAD(Rho)x 0.1070129E-12 GRAD(Rho)y -0.1784189E-12 GRAD(Rho)z 0.1503732E-12 Laplacian 0.3952386E+00 (-1/4)Del**2(Rho)) -0.9880964E-01 Diamond 0.4717422E+00 Metallicity 0.3344281E+01 Ellipticity 0.3064171E-01 Gb(Abramov) 0.1209476E+00 Vb(Abramov) -0.1430856E+00 Hb(Abramov) -0.2213800E-01 Ex_ueg -0.3123855E-01 Ec_ueg -0.4919046E-02 Delta_ex -0.3827230E-01 Delta_ec 0.1185510E-01 Delta_et -0.1459180E+00 Pxc 0.6350530E+01 Qxc -0.3228341E+01 3,-1 37 3 -1 -3.142515 1.167506 -1.297874 Rho 0.2229567E+00 |GRAD(Rho)| 0.4334394E-14 GRAD(Rho)x -0.1228401E-15 GRAD(Rho)y -0.4232834E-14 GRAD(Rho)z 0.9246618E-15 Laplacian 0.8097494E+00 (-1/4)Del**2(Rho)) -0.2024373E+00 Diamond 0.2632179E+01 Metallicity 0.6976382E+01 Ellipticity 0.2104314E-01 Gb(Abramov) 0.3703383E+00 Vb(Abramov) -0.5382392E+00 Hb(Abramov) -0.1679009E+00 Ex_ueg -0.9984949E-01 Ec_ueg -0.1326892E-01 Delta_ex -0.9604373E-01 Delta_ec 0.1839408E-01 Delta_et -0.2544441E+00 Pxc 0.7525064E+01 Qxc -0.5221448E+01 3,-1 38 3 +1 -2.061776 0.943472 -0.129953 Rho 0.1256497E-01 |GRAD(Rho)| 0.5567520E-12 GRAD(Rho)x 0.2163294E-12 GRAD(Rho)y -0.4935125E-12 GRAD(Rho)z -0.1400707E-12 Laplacian 0.5076692E-01 (-1/4)Del**2(Rho)) -0.1269173E-01 Diamond 0.1976842E-02 Metallicity 0.9217966E+00 Ellipticity -0.1404233E+01 Gb(Abramov) 0.1041102E-01 Vb(Abramov) -0.8130307E-02 Hb(Abramov) 0.2280711E-02 Ex_ueg -0.2157416E-02 Ec_ueg -0.4857126E-03 Delta_ex -0.2474321E-02 Delta_ec 0.5667923E-03 Delta_et -0.4367024E-02 Pxc 0.4441754E+01 Qxc -0.4365481E+01 3,+1 39 3 -1 1.373646 -0.107598 2.107124 Rho 0.7415304E-01 |GRAD(Rho)| 0.3118989E-15 GRAD(Rho)x -0.3063515E-15 GRAD(Rho)y -0.2382037E-16 GRAD(Rho)z -0.5350030E-16 Laplacian 0.3033762E+00 (-1/4)Del**2(Rho)) -0.7584405E-01 Diamond 0.2583909E+00 Metallicity 0.2972898E+01 Ellipticity 0.5949602E-01 Gb(Abramov) 0.8814213E-01 Vb(Abramov) -0.1004402E+00 Hb(Abramov) -0.1229808E-01 Ex_ueg -0.2300861E-01 Ec_ueg -0.3788095E-02 Delta_ex -0.2750330E-01 Delta_ec 0.8811280E-02 Delta_et -0.1024830E+00 Pxc 0.6073926E+01 Qxc -0.3121374E+01 3,-1 40 3 -1 -2.695312 1.637001 0.229484 Rho 0.4971000E-01 |GRAD(Rho)| 0.2528912E-14 GRAD(Rho)x -0.8092997E-15 GRAD(Rho)y -0.8520837E-15 GRAD(Rho)z -0.2239282E-14 Laplacian 0.1262763E+00 (-1/4)Del**2(Rho)) -0.3156908E-01 Diamond 0.1035099E+00 Metallicity 0.3667450E+01 Ellipticity 0.1771943E-01 Gb(Abramov) 0.4034239E-01 Vb(Abramov) -0.4911571E-01 Hb(Abramov) -0.8773313E-02 Ex_ueg -0.1349927E-01 Ec_ueg -0.2398850E-02 Delta_ex -0.1211638E-01 Delta_ec 0.6864807E-02 Delta_et -0.7314540E-01 Pxc 0.5627389E+01 Qxc -0.1765000E+01 3,-1 41 3 -1 -2.003863 0.206886 -1.290380 Rho 0.4133858E-01 |GRAD(Rho)| 0.4209424E-16 GRAD(Rho)x 0.2524370E-16 GRAD(Rho)y -0.3216142E-16 GRAD(Rho)z 0.1001616E-16 Laplacian 0.1628025E+00 (-1/4)Del**2(Rho)) -0.4070061E-01 Diamond 0.6135727E-01 Metallicity 0.2091919E+01 Ellipticity 0.1007049E+00 Gb(Abramov) 0.4132414E-01 Vb(Abramov) -0.4194766E-01 Hb(Abramov) -0.6235237E-03 Ex_ueg -0.1055664E-01 Ec_ueg -0.1942016E-02 Delta_ex -0.1264684E-01 Delta_ec 0.4622937E-02 Delta_et -0.4632047E-01 Pxc 0.5435918E+01 Qxc -0.2735673E+01 3,-1 42 3 +1 -0.651146 1.022279 -1.268331 Rho 0.9980342E-02 |GRAD(Rho)| 0.1854892E-13 GRAD(Rho)x 0.1516239E-13 GRAD(Rho)y 0.7687388E-14 GRAD(Rho)z 0.7420793E-14 Laplacian 0.4173329E-01 (-1/4)Del**2(Rho)) -0.1043332E-01 Diamond 0.1217231E-02 Metallicity 0.7639054E+00 Ellipticity -0.1309503E+01 Gb(Abramov) 0.8283894E-02 Vb(Abramov) -0.6134465E-02 Hb(Abramov) 0.2149429E-02 Ex_ueg -0.1587007E-02 Ec_ueg -0.3671562E-03 Delta_ex -0.1924429E-02 Delta_ec 0.4875849E-03 Delta_et -0.3538858E-02 Pxc 0.4322432E+01 Qxc -0.3946859E+01 3,+1 43 3 -1 -1.636149 -1.310525 -0.598659 Rho 0.6547580E-01 |GRAD(Rho)| 0.1443258E-15 GRAD(Rho)x -0.6764405E-17 GRAD(Rho)y -0.1441481E-15 GRAD(Rho)z -0.2345858E-17 Laplacian 0.2998485E+00 (-1/4)Del**2(Rho)) -0.7496213E-01 Diamond 0.2285333E+00 Metallicity 0.2444439E+01 Ellipticity 0.1169296E+00 Gb(Abramov) 0.8051482E-01 Vb(Abramov) -0.8606751E-01 Hb(Abramov) -0.5552687E-02 Ex_ueg -0.1949064E-01 Ec_ueg -0.3286669E-02 Delta_ex -0.2671023E-01 Delta_ec 0.9411170E-02 Delta_et -0.1065814E+00 Pxc 0.5930212E+01 Qxc -0.2838141E+01 3,-1 44 3 -1 -1.860760 -3.061098 -1.348511 Rho 0.2143663E+00 |GRAD(Rho)| 0.7667469E-14 GRAD(Rho)x 0.4780681E-14 GRAD(Rho)y -0.4298645E-14 GRAD(Rho)z 0.4178136E-14 Laplacian 0.7851509E+00 (-1/4)Del**2(Rho)) -0.1962877E+00 Diamond 0.2433753E+01 Metallicity 0.6738877E+01 Ellipticity 0.2651550E-01 Gb(Abramov) 0.3513183E+00 Vb(Abramov) -0.5063489E+00 Hb(Abramov) -0.1550306E+00 Ex_ueg -0.9475317E-01 Ec_ueg -0.1268516E-01 Delta_ex -0.9218242E-01 Delta_ec 0.1802765E-01 Delta_et -0.2487548E+00 Pxc 0.7469610E+01 Qxc -0.5113391E+01 3,-1 45 3 -1 -1.299641 -2.548720 0.016550 Rho 0.1029259E+00 |GRAD(Rho)| 0.6977434E-12 GRAD(Rho)x -0.5109978E-12 GRAD(Rho)y 0.1002050E-12 GRAD(Rho)z -0.4644201E-12 Laplacian 0.4634905E+00 (-1/4)Del**2(Rho)) -0.1158726E+00 Diamond 0.6284320E+00 Metallicity 0.3360829E+01 Ellipticity 0.1629970E-01 Gb(Abramov) 0.1421531E+00 Vb(Abramov) -0.1684336E+00 Hb(Abramov) -0.2628048E-01 Ex_ueg -0.3562468E-01 Ec_ueg -0.5502628E-02 Delta_ex -0.4599303E-01 Delta_ec 0.1377002E-01 Delta_et -0.1732156E+00 Pxc 0.6474122E+01 Qxc -0.3340085E+01 3,-1 46 3 -1 -0.817343 0.177149 0.024287 Rho 0.1823041E+00 |GRAD(Rho)| 0.8088291E-13 GRAD(Rho)x 0.3451406E-13 GRAD(Rho)y 0.5128190E-13 GRAD(Rho)z 0.5216313E-13 Laplacian 0.4850810E+00 (-1/4)Del**2(Rho)) -0.1212702E+00 Diamond 0.1263903E+01 Metallicity 0.8326449E+01 Ellipticity 0.2125313E-01 Gb(Abramov) 0.2491386E+00 Vb(Abramov) -0.3770069E+00 Hb(Abramov) -0.1278683E+00 Ex_ueg -0.7634497E-01 Ec_ueg -0.1054261E-01 Delta_ex -0.5484961E-01 Delta_ec 0.1200167E-01 Delta_et -0.1644845E+00 Pxc 0.7241561E+01 Qxc -0.4570164E+01 3,-1 47 3 -1 -0.997304 1.155075 0.920741 Rho 0.1681529E+00 |GRAD(Rho)| 0.2105330E-14 GRAD(Rho)x -0.1401657E-14 GRAD(Rho)y -0.8621576E-15 GRAD(Rho)z 0.1313186E-14 Laplacian 0.3808697E+00 (-1/4)Del**2(Rho)) -0.9521742E-01 Diamond 0.9275596E+00 Metallicity 0.9268523E+01 Ellipticity 0.7176382E-01 Gb(Abramov) 0.2105658E+00 Vb(Abramov) -0.3259141E+00 Hb(Abramov) -0.1153483E+00 Ex_ueg -0.6854736E-01 Ec_ueg -0.9615512E-02 Delta_ex -0.4243677E-01 Delta_ec 0.1003336E-01 Delta_et -0.1372970E+00 Pxc 0.7128831E+01 Qxc -0.4229566E+01 3,-1 48 3 -1 -0.304738 1.621446 -2.727673 Rho 0.1437485E+00 |GRAD(Rho)| 0.1194494E-12 GRAD(Rho)x 0.1165418E-12 GRAD(Rho)y 0.1592900E-13 GRAD(Rho)z -0.2079526E-13 Laplacian 0.6131426E+00 (-1/4)Del**2(Rho)) -0.1532856E+00 Diamond 0.1190399E+01 Metallicity 0.4433269E+01 Ellipticity 0.7797533E-02 Gb(Abramov) 0.2154498E+00 Vb(Abramov) -0.2776141E+00 Hb(Abramov) -0.6216420E-01 Ex_ueg -0.5561471E-01 Ec_ueg -0.8044539E-02 Delta_ex -0.6526557E-01 Delta_ec 0.1590572E-01 Delta_et -0.2108538E+00 Pxc 0.6913349E+01 Qxc -0.4103276E+01 3,-1 49 3 +1 -0.459486 -1.154097 0.710489 Rho 0.9187623E-02 |GRAD(Rho)| 0.1309262E-16 GRAD(Rho)x 0.5686610E-17 GRAD(Rho)y 0.8117236E-17 GRAD(Rho)z 0.8555101E-17 Laplacian 0.3706211E-01 (-1/4)Del**2(Rho)) -0.9265527E-02 Diamond 0.1132888E-02 Metallicity 0.7493563E+00 Ellipticity -0.1487011E+01 Gb(Abramov) 0.7334215E-02 Vb(Abramov) -0.5402902E-02 Hb(Abramov) 0.1931312E-02 Ex_ueg -0.1421202E-02 Ec_ueg -0.3313481E-03 Delta_ex -0.1741401E-02 Delta_ec 0.5565289E-03 Delta_et -0.3841068E-02 Pxc 0.4289153E+01 Qxc -0.3129041E+01 3,+1 50 3 +1 0.678489 -1.394047 2.118617 Rho 0.2638171E-01 |GRAD(Rho)| 0.3709485E-16 GRAD(Rho)x 0.9582107E-17 GRAD(Rho)y 0.3475874E-16 GRAD(Rho)z -0.8720153E-17 Laplacian 0.1012993E+00 (-1/4)Del**2(Rho)) -0.2532482E-01 Diamond 0.1226378E-01 Metallicity 0.1590420E+01 Ellipticity -0.2381977E+01 Gb(Abramov) 0.2359606E-01 Vb(Abramov) -0.2186730E-01 Hb(Abramov) 0.1728757E-02 Ex_ueg -0.5800370E-02 Ec_ueg -0.1158530E-02 Delta_ex -0.6189055E-02 Delta_ec 0.1357340E-02 Delta_et -0.1220922E-01 Pxc 0.5006664E+01 Qxc -0.4559693E+01 3,+1 51 3 -1 0.405704 -3.674781 2.466152 Rho 0.2376612E+00 |GRAD(Rho)| 0.1730788E-12 GRAD(Rho)x 0.7313350E-14 GRAD(Rho)y 0.1561845E-12 GRAD(Rho)z -0.7422390E-13 Laplacian 0.8610655E+00 (-1/4)Del**2(Rho)) -0.2152664E+00 Diamond 0.3007050E+01 Metallicity 0.7297500E+01 Ellipticity 0.1427667E-01 Gb(Abramov) 0.4053286E+00 Vb(Abramov) -0.5953909E+00 Hb(Abramov) -0.1900623E+00 Ex_ueg -0.1087250E+00 Ec_ueg -0.1427759E-01 Delta_ex -0.1037545E+00 Delta_ec 0.1905171E-01 Delta_et -0.2636985E+00 Pxc 0.7615082E+01 Qxc -0.5445943E+01 3,-1 52 3 -1 -0.026008 0.248684 1.155397 Rho 0.1837271E+00 |GRAD(Rho)| 0.1859960E-15 GRAD(Rho)x 0.3469447E-17 GRAD(Rho)y 0.2775558E-16 GRAD(Rho)z 0.1838807E-15 Laplacian 0.4785440E+00 (-1/4)Del**2(Rho)) -0.1196360E+00 Diamond 0.1261893E+01 Metallicity 0.8550271E+01 Ellipticity 0.1922000E-01 Gb(Abramov) 0.2502440E+00 Vb(Abramov) -0.3808521E+00 Hb(Abramov) -0.1306080E+00 Ex_ueg -0.7714052E-01 Ec_ueg -0.1063647E-01 Delta_ex -0.5424144E-01 Delta_ec 0.1186100E-01 Delta_et -0.1628299E+00 Pxc 0.7252455E+01 Qxc -0.4573093E+01 3,-1 53 3 -1 0.083759 1.123887 0.080658 Rho 0.1695682E+00 |GRAD(Rho)| 0.1283461E-15 GRAD(Rho)x -0.6938894E-16 GRAD(Rho)y -0.7806256E-16 GRAD(Rho)z 0.7459311E-16 Laplacian 0.4164555E+00 (-1/4)Del**2(Rho)) -0.1041139E+00 Diamond 0.1008384E+01 Metallicity 0.8595780E+01 Ellipticity 0.3396837E-01 Gb(Abramov) 0.2185659E+00 Vb(Abramov) -0.3330179E+00 Hb(Abramov) -0.1144520E+00 Ex_ueg -0.6931773E-01 Ec_ueg -0.9707714E-02 Delta_ex -0.4636149E-01 Delta_ec 0.1070470E-01 Delta_et -0.1460252E+00 Pxc 0.7140479E+01 Qxc -0.4330945E+01 3,-1 54 3 -1 0.328578 -1.436945 2.026650 Rho 0.2779212E-01 |GRAD(Rho)| 0.4609391E-16 GRAD(Rho)x -0.8136360E-17 GRAD(Rho)y 0.4383300E-16 GRAD(Rho)z 0.1170967E-16 Laplacian 0.1068693E+00 (-1/4)Del**2(Rho)) -0.2671732E-01 Diamond 0.2239760E-01 Metallicity 0.1644232E+01 Ellipticity 0.4767563E+00 Gb(Abramov) 0.2513313E-01 Vb(Abramov) -0.2354893E-01 Hb(Abramov) 0.1584195E-02 Ex_ueg -0.6217474E-02 Ec_ueg -0.1230295E-02 Delta_ex -0.7425157E-02 Delta_ec 0.2861819E-02 Delta_et -0.2575859E-01 Pxc 0.5053645E+01 Qxc -0.2594559E+01 3,-1 55 3 -1 1.120596 -2.306523 2.460807 Rho 0.1512633E+00 |GRAD(Rho)| 0.1399619E-15 GRAD(Rho)x -0.5041540E-16 GRAD(Rho)y 0.6234162E-18 GRAD(Rho)z -0.1305650E-15 Laplacian 0.5984426E+00 (-1/4)Del**2(Rho)) -0.1496106E+00 Diamond 0.1228101E+01 Metallicity 0.4944778E+01 Ellipticity 0.3820966E-01 Gb(Abramov) 0.2230390E+00 Vb(Abramov) -0.2964673E+00 Hb(Abramov) -0.7342835E-01 Ex_ueg -0.5952462E-01 Ec_ueg -0.8524434E-02 Delta_ex -0.6443012E-01 Delta_ec 0.1520638E-01 Delta_et -0.2027884E+00 Pxc 0.6982823E+01 Qxc -0.4237046E+01 3,-1 56 3 +1 1.063879 1.091256 1.023328 Rho 0.1438737E-01 |GRAD(Rho)| 0.4612972E-16 GRAD(Rho)x -0.2626956E-16 GRAD(Rho)y -0.1460809E-16 GRAD(Rho)z -0.3499236E-16 Laplacian 0.5725656E-01 (-1/4)Del**2(Rho)) -0.1431414E-01 Diamond 0.3053344E-02 Metallicity 0.1024292E+01 Ellipticity -0.1668314E+01 Gb(Abramov) 0.1198640E-01 Vb(Abramov) -0.9658666E-02 Hb(Abramov) 0.2327737E-02 Ex_ueg -0.2584404E-02 Ec_ueg -0.5708704E-03 Delta_ex -0.2978297E-02 Delta_ec 0.7876897E-03 Delta_et -0.6141324E-02 Pxc 0.4527129E+01 Qxc -0.3781054E+01 3,+1 57 3 -1 1.064232 0.850963 -2.934287 Rho 0.2457024E+00 |GRAD(Rho)| 0.1854322E-12 GRAD(Rho)x -0.7962066E-13 GRAD(Rho)y 0.1436419E-12 GRAD(Rho)z 0.8609667E-13 Laplacian 0.8731208E+00 (-1/4)Del**2(Rho)) -0.2182802E+00 Diamond 0.3201045E+01 Metallicity 0.7607133E+01 Ellipticity 0.6595756E-02 Gb(Abramov) 0.4222679E+00 Vb(Abramov) -0.6262556E+00 Hb(Abramov) -0.2039877E+00 Ex_ueg -0.1136573E+00 Ec_ueg -0.1483419E-01 Delta_ex -0.1062672E+00 Delta_ec 0.1937938E-01 Delta_et -0.2696607E+00 Pxc 0.7661849E+01 Qxc -0.5483517E+01 3,-1 58 3 -1 2.150688 -1.046945 2.546113 Rho 0.1355150E+00 |GRAD(Rho)| 0.1858146E-15 GRAD(Rho)x -0.7084584E-16 GRAD(Rho)y -0.1707076E-15 GRAD(Rho)z 0.1915311E-16 Laplacian 0.5337943E+00 (-1/4)Del**2(Rho)) -0.1334486E+00 Diamond 0.9704311E+00 Metallicity 0.4615494E+01 Ellipticity 0.4370276E-01 Gb(Abramov) 0.1916209E+00 Vb(Abramov) -0.2497932E+00 Hb(Abramov) -0.5817232E-01 Ex_ueg -0.5140849E-01 Ec_ueg -0.7522816E-02 Delta_ex -0.5606807E-01 Delta_ec 0.1414780E-01 Delta_et -0.1860555E+00 Pxc 0.6833677E+01 Qxc -0.3963023E+01 3,-1 59 3 -1 2.451470 3.499962 0.225936 Rho 0.2443073E+00 |GRAD(Rho)| 0.7262238E-15 GRAD(Rho)x 0.4946401E-15 GRAD(Rho)y -0.4397524E-15 GRAD(Rho)z -0.2989145E-15 Laplacian 0.8654313E+00 (-1/4)Del**2(Rho)) -0.2163578E+00 Diamond 0.3144327E+01 Metallicity 0.7602235E+01 Ellipticity 0.1948910E-01 Gb(Abramov) 0.4183724E+00 Vb(Abramov) -0.6203869E+00 Hb(Abramov) -0.2020145E+00 Ex_ueg -0.1127977E+00 Ec_ueg -0.1473737E-01 Delta_ex -0.1051390E+00 Delta_ec 0.1917768E-01 Delta_et -0.2665189E+00 Pxc 0.7653855E+01 Qxc -0.5482365E+01 3,-1 60 3 -1 2.364378 0.833691 1.990601 Rho 0.1420392E+00 |GRAD(Rho)| 0.5761700E-15 GRAD(Rho)x -0.5149113E-16 GRAD(Rho)y -0.5460584E-15 GRAD(Rho)z 0.1764675E-15 Laplacian 0.5951661E+00 (-1/4)Del**2(Rho)) -0.1487915E+00 Diamond 0.1138356E+01 Metallicity 0.4477018E+01 Ellipticity 0.5898376E-02 Gb(Abramov) 0.2102181E+00 Vb(Abramov) -0.2716446E+00 Hb(Abramov) -0.6142654E-01 Ex_ueg -0.5473471E-01 Ec_ueg -0.7935874E-02 Delta_ex -0.6316068E-01 Delta_ec 0.1547189E-01 Delta_et -0.2047085E+00 Pxc 0.6897124E+01 Qxc -0.4082287E+01 3,-1 61 3 -1 2.391318 2.072915 0.794182 Rho 0.1455582E+00 |GRAD(Rho)| 0.4986940E-09 GRAD(Rho)x -0.5762336E-10 GRAD(Rho)y -0.2606240E-09 GRAD(Rho)z 0.4212486E-09 Laplacian 0.6081475E+00 (-1/4)Del**2(Rho)) -0.1520369E+00 Diamond 0.1197158E+01 Metallicity 0.4563855E+01 Ellipticity 0.1142929E-01 Gb(Abramov) 0.2170036E+00 Vb(Abramov) -0.2819704E+00 Hb(Abramov) -0.6496675E-01 Ex_ueg -0.5655016E-01 Ec_ueg -0.8159781E-02 Delta_ex -0.6491707E-01 Delta_ec 0.1570167E-01 Delta_et -0.2084772E+00 Pxc 0.6930352E+01 Qxc -0.4134406E+01 3,-1 62 3 -1 3.423762 2.430100 -0.223975 Rho 0.2413130E+00 |GRAD(Rho)| 0.1350562E-13 GRAD(Rho)x 0.2947620E-14 GRAD(Rho)y -0.1242254E-13 GRAD(Rho)z -0.4403812E-14 Laplacian 0.8830206E+00 (-1/4)Del**2(Rho)) -0.2207552E+00 Diamond 0.3147874E+01 Metallicity 0.7299224E+01 Ellipticity 0.2811363E-01 Gb(Abramov) 0.4157270E+00 Vb(Abramov) -0.6106989E+00 Hb(Abramov) -0.1949718E+00 Ex_ueg -0.1109582E+00 Ec_ueg -0.1452992E-01 Delta_ex -0.1068618E+00 Delta_ec 0.1951573E-01 Delta_et -0.2705567E+00 Pxc 0.7636528E+01 Qxc -0.5475673E+01 3,-1 63 3 -1 -0.221015 -2.731723 1.423089 Rho 0.1773514E+00 |GRAD(Rho)| 0.2565511E-15 GRAD(Rho)x 0.6318188E-16 GRAD(Rho)y -0.1942636E-15 GRAD(Rho)z 0.1552035E-15 Laplacian 0.7290334E+00 (-1/4)Del**2(Rho)) -0.1822584E+00 Diamond 0.1793361E+01 Metallicity 0.5291636E+01 Ellipticity 0.2817177E-02 Gb(Abramov) 0.2822464E+00 Vb(Abramov) -0.3822344E+00 Hb(Abramov) -0.9998802E-01 Ex_ueg -0.7359208E-01 Ec_ueg -0.1021682E-01 Delta_ex -0.8151382E-01 Delta_ec 0.1753598E-01 Delta_et -0.2377871E+00 Pxc 0.7203030E+01 Qxc -0.4648376E+01 3,-1 64 3 -1 -0.395902 -2.509827 2.977726 Rho 0.2386705E+00 |GRAD(Rho)| 0.7729568E-14 GRAD(Rho)x 0.4197489E-14 GRAD(Rho)y -0.3530975E-14 GRAD(Rho)z -0.5446056E-14 Laplacian 0.8581144E+00 (-1/4)Del**2(Rho)) -0.2145286E+00 Diamond 0.3031548E+01 Metallicity 0.7374499E+01 Ellipticity 0.4908298E-02 Gb(Abramov) 0.4066926E+00 Vb(Abramov) -0.5988566E+00 Hb(Abramov) -0.1921640E+00 Ex_ueg -0.1093411E+00 Ec_ueg -0.1434726E-01 Delta_ex -0.1036178E+00 Delta_ec 0.1914916E-01 Delta_et -0.2659061E+00 Pxc 0.7621044E+01 Qxc -0.5411090E+01 3,-1 65 3 -1 0.640823 1.654766 -1.602498 Rho 0.4612101E-01 |GRAD(Rho)| 0.1271947E-15 GRAD(Rho)x -0.7119868E-17 GRAD(Rho)y -0.9799112E-19 GRAD(Rho)z 0.1269952E-15 Laplacian 0.1842901E+00 (-1/4)Del**2(Rho)) -0.4607253E-01 Diamond 0.8265047E-01 Metallicity 0.2217903E+01 Ellipticity 0.7411836E-01 Gb(Abramov) 0.4774575E-01 Vb(Abramov) -0.4941897E-01 Hb(Abramov) -0.1673222E-02 Ex_ueg -0.1221566E-01 Ec_ueg -0.2201607E-02 Delta_ex -0.1481416E-01 Delta_ec 0.5403711E-02 Delta_et -0.5576498E-01 Pxc 0.5548519E+01 Qxc -0.2741478E+01 3,-1 66 3 +1 1.112810 2.028882 -1.462554 Rho 0.3540910E-01 |GRAD(Rho)| 0.3381636E-14 GRAD(Rho)x 0.2908370E-15 GRAD(Rho)y 0.9603162E-16 GRAD(Rho)z -0.3367738E-14 Laplacian 0.1444250E+00 (-1/4)Del**2(Rho)) -0.3610625E-01 Diamond 0.2584085E-01 Metallicity 0.1821778E+01 Ellipticity -0.2623663E+01 Gb(Abramov) 0.3503376E-01 Vb(Abramov) -0.3396128E-01 Hb(Abramov) 0.1072486E-02 Ex_ueg -0.8587594E-02 Ec_ueg -0.1625844E-02 Delta_ex -0.9548087E-02 Delta_ec 0.1880427E-02 Delta_et -0.1798664E-01 Pxc 0.5281932E+01 Qxc -0.5077617E+01 3,+1 67 3 -1 1.403291 2.282807 -2.365573 Rho 0.1552529E+00 |GRAD(Rho)| 0.1014535E-15 GRAD(Rho)x 0.3022214E-16 GRAD(Rho)y 0.8510987E-16 GRAD(Rho)z -0.4621412E-16 Laplacian 0.5965893E+00 (-1/4)Del**2(Rho)) -0.1491473E+00 Diamond 0.1271550E+01 Metallicity 0.5180086E+01 Ellipticity 0.5272752E-01 Gb(Abramov) 0.2281976E+00 Vb(Abramov) -0.3072478E+00 Hb(Abramov) -0.7905024E-01 Ex_ueg -0.6162702E-01 Ec_ueg -0.8780616E-02 Delta_ex -0.6472345E-01 Delta_ec 0.1520327E-01 Delta_et -0.2038111E+00 Pxc 0.7018531E+01 Qxc -0.4257204E+01 3,-1 68 3 -1 1.516082 2.083064 -0.243203 Rho 0.7915939E-01 |GRAD(Rho)| 0.3429677E-12 GRAD(Rho)x 0.2933785E-12 GRAD(Rho)y 0.1720031E-12 GRAD(Rho)z 0.4439441E-13 Laplacian 0.3234757E+00 (-1/4)Del**2(Rho)) -0.8086892E-01 Diamond 0.2979251E+00 Metallicity 0.3108916E+01 Ellipticity 0.7515737E-01 Gb(Abramov) 0.9581505E-01 Vb(Abramov) -0.1107612E+00 Hb(Abramov) -0.1494614E-01 Ex_ueg -0.2510277E-01 Ec_ueg -0.4080985E-02 Delta_ex -0.2975438E-01 Delta_ec 0.9257080E-02 Delta_et -0.1092533E+00 Pxc 0.6151154E+01 Qxc -0.3214229E+01 3,-1 69 3 -1 2.236236 2.684652 -1.077068 Rho 0.1314067E+00 |GRAD(Rho)| 0.7681666E-16 GRAD(Rho)x -0.4872472E-16 GRAD(Rho)y -0.5153857E-16 GRAD(Rho)z -0.2950385E-16 Laplacian 0.5069860E+00 (-1/4)Del**2(Rho)) -0.1267465E+00 Diamond 0.8889181E+00 Metallicity 0.4616501E+01 Ellipticity 0.5085164E-01 Gb(Abramov) 0.1820186E+00 Vb(Abramov) -0.2372906E+00 Hb(Abramov) -0.5527207E-01 Ex_ueg -0.4934105E-01 Ec_ueg -0.7264123E-02 Delta_ex -0.5286686E-01 Delta_ec 0.1355098E-01 Delta_et -0.1773459E+00 Pxc 0.6792430E+01 Qxc -0.3901332E+01 3,-1 70 3 -1 2.435041 0.217389 3.402780 Rho 0.2449372E+00 |GRAD(Rho)| 0.1711101E-13 GRAD(Rho)x -0.1518653E-13 GRAD(Rho)y 0.3796849E-14 GRAD(Rho)z 0.6909404E-14 Laplacian 0.8644065E+00 (-1/4)Del**2(Rho)) -0.2161016E+00 Diamond 0.3154169E+01 Metallicity 0.7643983E+01 Ellipticity 0.1457617E-01 Gb(Abramov) 0.4193806E+00 Vb(Abramov) -0.6226596E+00 Hb(Abramov) -0.2032790E+00 Ex_ueg -0.1131856E+00 Ec_ueg -0.1478107E-01 Delta_ex -0.1051050E+00 Delta_ec 0.1917557E-01 Delta_et -0.2666706E+00 Pxc 0.7657471E+01 Qxc -0.5481193E+01 3,-1 71 3 -1 0.756092 2.087757 -3.709866 Rho 0.2420645E+00 |GRAD(Rho)| 0.4871461E-13 GRAD(Rho)x -0.2518358E-14 GRAD(Rho)y -0.1857146E-13 GRAD(Rho)z 0.4496523E-13 Laplacian 0.8919798E+00 (-1/4)Del**2(Rho)) -0.2229949E+00 Diamond 0.3171749E+01 Metallicity 0.7263456E+01 Ellipticity 0.1954097E-01 Gb(Abramov) 0.4186156E+00 Vb(Abramov) -0.6142363E+00 Hb(Abramov) -0.1956207E+00 Ex_ueg -0.1114192E+00 Ec_ueg -0.1458194E-01 Delta_ex -0.1079286E+00 Delta_ec 0.1950774E-01 Delta_et -0.2696370E+00 Pxc 0.7640899E+01 Qxc -0.5532603E+01 3,-1 72 3 -1 -2.207884 1.706105 0.808516 Rho 0.2958811E+00 |GRAD(Rho)| 0.2219067E-15 GRAD(Rho)x 0.2928087E-16 GRAD(Rho)y -0.1809811E-15 GRAD(Rho)z -0.1250242E-15 Laplacian -0.1464027E+01 (-1/4)Del**2(Rho)) 0.3660068E+00 Diamond 0.4855891E+01 Metallicity -0.6183855E+01 Ellipticity 0.1545201E-01 Gb(Abramov) 0.1332176E+00 Vb(Abramov) -0.6324420E+00 Hb(Abramov) -0.4992244E+00 Ex_ueg -0.1456156E+00 Ec_ueg -0.1838757E-01 Delta_ex 0.1405601E+00 Delta_ec 0.5252638E-01 Delta_et -0.1202292E+01 Pxc 0.7919242E+01 Qxc 0.2675991E+01 3,-1 73 3 -1 3.357939 -0.225663 2.296722 Rho 0.2410340E+00 |GRAD(Rho)| 0.2229969E-15 GRAD(Rho)x 0.1714124E-15 GRAD(Rho)y -0.2813505E-16 GRAD(Rho)z 0.1398350E-15 Laplacian 0.8902482E+00 (-1/4)Del**2(Rho)) -0.2225620E+00 Diamond 0.3159351E+01 Metallicity 0.7226024E+01 Ellipticity 0.2829522E-01 Gb(Abramov) 0.4164145E+00 Vb(Abramov) -0.6102669E+00 Hb(Abramov) -0.1938524E+00 Ex_ueg -0.1107872E+00 Ec_ueg -0.1451062E-01 Delta_ex -0.1076516E+00 Delta_ec 0.1958892E-01 Delta_et -0.2711473E+00 Pxc 0.7634903E+01 Qxc -0.5495537E+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 55 54 64 63 51 58 57 65 67 71 48 32 62 68 61 69 59 36 44 43 34 45 33 41 37 31 39 60 70 73 52 46 53 47 72 40 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 11 11 11 11 13 14 15 16 16 19 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 13 20 25 29 17 17 17 17 30 30 1.915292 2.616473 1.746123 1.845794 1.747184 1.959692 1.735125 2.397290 1.909507 1.739983 1.922363 1.741627 1.741923 2.171713 1.921613 1.975948 1.737429 2.097676 1.788340 2.223009 1.784682 2.044575 1.847044 2.453958 1.771906 1.908791 2.196767 1.931090 1.736508 1.742020 1.702141 1.704793 1.738515 1.750897 1.021623 1.657759 1.915823 2.618962 1.746169 1.845932 1.747230 1.960517 1.735210 2.399075 1.910056 1.740005 1.922619 1.741645 1.741934 2.173531 1.922031 1.976879 1.737485 2.098341 1.788374 2.225176 1.784729 2.044719 1.847342 2.455324 1.772010 1.909047 2.199154 1.931532 1.736585 1.742033 1.702296 1.704884 1.738697 1.751145 1.021891 1.662760 25 29 23 23 24 23 24 27 25 23 26 22 21 27 23 25 23 25 25 27 23 24 23 29 23 25 25 23 24 22 24 23 24 24 20 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 W O W O O W O Ta W O W O O O O O As O O O O O O O O O O O O H 2.3985 -1.0172 2.4396 -0.7722 -0.7927 2.3917 -0.7751 2.1053 2.4283 -0.9904 2.3960 -0.9243 -1.0127 -1.0481 -1.0447 -0.7160 2.2246 -0.9204 -0.8603 -1.0160 -0.9960 -0.7792 -1.0310 -0.8211 -0.7779 -1.0155 -0.7800 -0.8173 -0.7774 0.3016 2.0980 1.9367 2.1032 1.9702 1.9654 2.1105 1.9666 2.1271 2.0975 1.9421 2.1173 1.9452 1.9432 1.9334 1.9282 1.8983 0.8792 1.9453 1.9609 1.9273 1.9396 1.9669 1.9279 1.9654 1.9682 1.9286 1.9680 1.9634 1.9667 0.5431 6.1165 5.0476 6.0934 4.7649 4.7918 6.1090 4.7728 6.1076 6.1070 5.0152 6.1071 4.9512 5.0350 5.0811 5.0833 4.7802 1.3772 4.9468 4.8642 5.0571 5.0220 4.7764 5.0742 4.8208 4.7730 5.0585 4.7754 4.8192 4.7750 0.1553 3.3605 0.0329 3.3372 0.0371 0.0355 3.3622 0.0356 2.6301 3.3402 0.0331 3.3529 0.0279 0.0345 0.0336 0.0332 0.0374 10.5190 0.0284 0.0352 0.0316 0.0344 0.0360 0.0290 0.0349 0.0368 0.0284 0.0366 0.0347 0.0356 0.0000 14.0266 0.0000 14.0266 0.0000 0.0000 14.0266 0.0000 14.0298 14.0271 0.0000 14.0267 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 W O W O O W O Ta W O W O O O O O As O O O O O O O O O O O O H 2.421653 -0.960841 2.448285 -0.812978 -0.833802 2.442866 -0.822025 2.275012 2.436780 -0.962307 2.452544 -0.996732 -1.040951 -1.070873 -1.063861 -0.617025 2.329645 -0.989801 -0.799711 -0.989419 -0.944196 -0.817313 -0.978221 -0.857030 -0.811740 -1.002654 -0.814864 -0.858482 -0.820897 0.058939 1.926517 -0.760365 1.946196 -0.701620 -0.719350 1.932495 -0.705147 1.842240 1.921724 -0.788007 1.947583 -0.909844 -0.774636 -0.794636 -0.778952 -0.682262 1.706535 -0.899763 -0.707035 -0.748278 -0.762814 -0.704509 -0.724570 -0.745389 -0.696175 -0.773053 -0.700723 -0.749687 -0.708151 0.311677 2.028022 -0.839616 2.108800 -0.725961 -0.701506 2.074466 -0.721288 1.972757 2.018966 -0.846160 2.105622 -0.910653 -0.856667 -0.837099 -0.929534 -0.772950 1.811554 -0.934108 -0.813226 -0.857434 -0.818994 -0.707044 -0.855454 -0.754836 -0.703065 -0.857206 -0.704943 -0.753016 -0.723862 0.504434 2.09890154 10.74226081 -0.51721698 10.95760323 -8.25453474 -60.28289089 -38.50537840 -2.81223973 28.05292532 11.06677447 -207.7326 234.5575 -47.2912 -221.3349 -12.4480 -254.2492 Jun19-2024 11:42:26 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:29 Nodes: 1 Procs: 1 Jun19-2024 11:42:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:34 Nodes: 1 Procs: 1 Jun19-2024 11:42:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:41 Nodes: 1 Procs: 1 Jun19-2024 11:42:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:42:45 Nodes: 1 Procs: 1 Jun19-2024 11:42:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:42:52 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -9.23514028 -9.32698443 -9.33020658 -9.33196882 -9.33229420 -9.33247005 -9.33255751 -9.33263527 -9.33264760 -9.33276660 -9.33299661 -9.33310949 -9.33375256 -9.33410972 -9.33493643 -9.33524257 -9.33554276 -9.33567541 -9.33586482 -9.33607060 -9.33618607 -9.33623361 -9.33625970 -9.33625838 -9.33626590 -9.33606484 -9.33624542 -9.33637432 -9.33647354 -9.33649812 -9.33653016 -9.33620979 -9.33643867 -9.33664244 -9.33700432 -9.33719765 -9.33750818 -9.33767829 -9.33787044 -9.33814927 -9.33858005 -9.33886535 -9.33935023 -9.33982619 -9.33954875 -9.34066384 -9.34136393 -9.34218230 -9.34014391 -9.34269424 -9.34301876 -9.34313819 -9.34320044 -9.34334881 -9.34348348 -9.34360227 -9.34353316 -9.34343922 -9.34328703 -9.34326652 -9.34333702 -9.34335362 -9.34329929 -9.34330701 -9.34333944 -9.34338403 -9.34340640 -9.34340312 -9.34349549 -9.34348700 GEOMETRY CONVERGED