ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.61 0.01 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 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:34 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 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:35 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) 1.33 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar19-2024 06:06:35 Nodes: 1 Procs: 1 Mar19-2024 06:06:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 06:06:38 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2093.615160999998 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -7.670 -7.642 -7.536 -7.494 -7.393 -7.354 -7.144 -7.098 -6.762 -6.703 -4.532 -4.215 -4.106 -3.848 -3.476 -3.425 -3.376 -3.317 -3.234 -3.109 A A A A A A A A A A A A A A A A A A A A 0.00000000053163 0.00041642576682 0.00030512518726 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 74 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 42 15 1 0.402922 -2.346635 2.884856 -0.097965 2.134179 -2.612144 0.017271 2.378401 2.737754 2.155951 -2.630546 -0.079539 2.391364 2.801043 -0.051980 -2.525355 0.015667 2.333362 2.836725 -0.044100 2.371839 2.848471 0.356036 -2.341995 3.485965 -3.739443 -0.188106 3.521142 4.074726 0.227025 -3.564447 4.015095 -0.010542 0.970579 -0.888565 0.907117 -0.882649 -0.912700 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3,-3 4 3 -3 2.155951 -2.630546 -0.079539 Rho 0.4361414E+07 3,-3 5 3 -3 2.391364 2.801043 -0.051980 Rho 0.4361414E+07 3,-3 6 3 -3 -2.525355 0.015667 2.333362 Rho 0.4361414E+07 3,-3 7 3 -3 2.836725 -0.044100 2.371839 Rho 0.4361414E+07 3,-3 8 3 -3 2.848471 0.356036 -2.341995 Rho 0.4361415E+07 3,-3 9 3 -3 3.485965 -3.739443 -0.188106 Rho 0.3193662E+03 3,-3 10 3 -3 3.521142 4.074726 0.227025 Rho 0.3194010E+03 3,-3 11 3 -3 -3.564447 4.015095 -0.010542 Rho 0.3195621E+03 3,-3 12 3 -3 0.970579 -0.888565 0.907117 Rho 0.3187970E+03 3,-3 13 3 -3 -0.882649 -0.912700 -0.905122 Rho 0.3190697E+03 3,-3 14 3 -3 0.914109 0.949288 -0.859531 Rho 0.3187975E+03 3,-3 15 3 -3 -0.836171 0.885223 0.967043 Rho 0.3187750E+03 3,-3 16 3 -3 -3.163970 -1.124962 0.945764 Rho 0.3187686E+03 3,-3 17 3 -3 2.686095 -1.212619 -1.356218 Rho 0.3187776E+03 3,-3 18 3 -3 4.104649 0.253700 3.505936 Rho 0.3193905E+03 3,-3 19 3 -3 3.063895 1.326212 1.145043 Rho 0.3188822E+03 3,-3 20 3 -3 0.243203 3.502648 4.022203 Rho 0.3194248E+03 3,-3 21 3 -3 1.287978 1.107421 3.083823 Rho 0.3189455E+03 3,-3 22 3 -3 -1.172275 0.957175 -3.298384 Rho 0.3193934E+03 3,-3 23 3 -3 -1.173854 -1.325098 2.772737 Rho 0.3187946E+03 3,-3 24 3 -3 -1.359707 2.679580 -1.181932 Rho 0.3188699E+03 3,-3 25 3 -3 -0.213546 3.461092 -3.723770 Rho 0.3193677E+03 3,-3 26 3 -3 1.120805 3.103571 1.318156 Rho 0.3188533E+03 3,-3 27 3 -3 0.972850 -3.337762 -1.132058 Rho 0.3193929E+03 3,-3 28 3 -3 3.410983 -1.468516 1.416977 Rho 0.3191104E+03 3,-3 29 3 -3 4.070546 -0.004727 -3.501034 Rho 0.3194141E+03 3,-3 30 3 -3 3.570027 1.700972 -1.352731 Rho 0.3190379E+03 3,-3 31 3 -3 -3.346459 1.520196 1.306811 Rho 0.3190591E+03 3,-3 32 3 -3 1.748142 -1.361938 3.585130 Rho 0.3190669E+03 3,-3 33 3 -3 1.543461 1.204013 -3.347595 Rho 0.3189664E+03 3,-3 34 3 -3 -1.510821 1.383690 3.336924 Rho 0.3189887E+03 3,-3 35 3 -3 -3.729321 -0.241967 3.523838 Rho 0.3194804E+03 3,-3 36 3 -3 -1.406984 3.536459 1.706483 Rho 0.3191715E+03 3,-3 37 3 -3 1.234466 -3.356572 1.579238 Rho 0.3189720E+03 3,-3 38 3 -3 1.416908 3.373570 -1.465851 Rho 0.3191154E+03 3,-3 39 3 -3 0.050245 -3.500731 4.111528 Rho 0.3194251E+03 3,-3 40 3 -3 -2.389332 2.826571 0.363701 Rho 0.1240650E+06 3,-3 41 3 -3 -0.029200 -0.059962 -0.040834 Rho 0.2439641E+04 3,-3 42 3 -3 -4.008198 -1.590385 1.122674 Rho 0.4544231E+00 3,-3 43 3 -1 -3.177674 -0.122337 2.979328 Rho 0.2601374E+00 |GRAD(Rho)| 0.1943892E-14 GRAD(Rho)x 0.1573936E-14 GRAD(Rho)y 0.2257580E-15 GRAD(Rho)z -0.1118246E-14 Laplacian 0.9726280E+00 (-1/4)Del**2(Rho)) -0.2431570E+00 Diamond 0.3771942E+01 Metallicity 0.7510538E+01 Ellipticity 0.1956733E-02 Gb(Abramov) 0.4664780E+00 Vb(Abramov) -0.6897990E+00 Hb(Abramov) -0.2233210E+00 Ex_ueg -0.1226466E+00 Ec_ueg -0.1584225E-01 Delta_ex -0.1199359E+00 Delta_ec 0.2081169E-01 Delta_et -0.2880414E+00 Pxc 0.7741740E+01 Qxc -0.5762909E+01 3,-1 44 3 +1 -1.789288 -0.578911 0.489545 Rho 0.7105574E-02 |GRAD(Rho)| 0.5538289E-16 GRAD(Rho)x 0.9125933E-17 GRAD(Rho)y 0.3454529E-16 GRAD(Rho)z 0.4231554E-16 Laplacian 0.3079316E-01 (-1/4)Del**2(Rho)) -0.7698289E-02 Diamond 0.8201392E-03 Metallicity 0.5877026E+00 Ellipticity -0.1540326E+01 Gb(Abramov) 0.5886243E-02 Vb(Abramov) -0.4074198E-02 Hb(Abramov) 0.1812046E-02 Ex_ueg -0.1008906E-02 Ec_ueg -0.2386200E-03 Delta_ex -0.1448256E-02 Delta_ec 0.6248736E-03 Delta_et -0.3901525E-02 Pxc 0.4228086E+01 Qxc -0.2317678E+01 3,+1 45 3 -1 -2.936991 0.817174 1.782316 Rho 0.1243460E+00 |GRAD(Rho)| 0.1621622E-15 GRAD(Rho)x -0.9889957E-16 GRAD(Rho)y -0.1017117E-15 GRAD(Rho)z 0.7855045E-16 Laplacian 0.4786071E+00 (-1/4)Del**2(Rho)) -0.1196518E+00 Diamond 0.7871846E+00 Metallicity 0.4460193E+01 Ellipticity 0.1272612E-01 Gb(Abramov) 0.1687129E+00 Vb(Abramov) -0.2177739E+00 Hb(Abramov) -0.4906108E-01 Ex_ueg -0.4583819E-01 Ec_ueg -0.6822133E-02 Delta_ex -0.4927633E-01 Delta_ec 0.1300371E-01 Delta_et -0.1686780E+00 Pxc 0.6719041E+01 Qxc -0.3789405E+01 3,-1 46 3 +1 0.549016 1.745003 0.579029 Rho 0.7725499E-02 |GRAD(Rho)| 0.1186553E-12 GRAD(Rho)x 0.4901876E-13 GRAD(Rho)y -0.5234891E-13 GRAD(Rho)z -0.9452951E-13 Laplacian 0.3179209E-01 (-1/4)Del**2(Rho)) -0.7948022E-02 Diamond 0.7430225E-03 Metallicity 0.6543925E+00 Ellipticity -0.1361540E+01 Gb(Abramov) 0.6165536E-02 Vb(Abramov) -0.4383049E-02 Hb(Abramov) 0.1782486E-02 Ex_ueg -0.1127943E-02 Ec_ueg -0.2660240E-03 Delta_ex -0.1417748E-02 Delta_ec 0.4546313E-03 Delta_et -0.3016499E-02 Pxc 0.4240004E+01 Qxc -0.3118456E+01 3,+1 47 3 +3 -1.827593 1.927238 1.880175 Rho 0.1189425E-01 |GRAD(Rho)| 0.1967883E-16 GRAD(Rho)x 0.1137960E-17 GRAD(Rho)y 0.1724321E-16 GRAD(Rho)z -0.9414512E-17 Laplacian 0.5089656E-01 (-1/4)Del**2(Rho)) -0.1272414E-01 Diamond 0.1209448E-02 Metallicity 0.8391112E+00 Ellipticity -0.8403304E+00 Gb(Abramov) 0.1026226E-01 Vb(Abramov) -0.7800370E-02 Hb(Abramov) 0.2461886E-02 Ex_ueg -0.2005246E-02 Ec_ueg -0.4546892E-03 Delta_ex -0.2260459E-02 Delta_ec 0.2401741E-03 Delta_et -0.2121639E-02 Pxc 0.4410146E+01 Qxc -0.9411752E+01 3,+3 48 3 +1 -1.912470 1.992708 1.958732 Rho 0.1192302E-01 |GRAD(Rho)| 0.8021648E-16 GRAD(Rho)x -0.1771956E-16 GRAD(Rho)y -0.7808128E-16 GRAD(Rho)z 0.4900490E-17 Laplacian 0.5143316E-01 (-1/4)Del**2(Rho)) -0.1285829E-01 Diamond 0.1527441E-02 Metallicity 0.8337074E+00 Ellipticity -0.1117641E+01 Gb(Abramov) 0.1035887E-01 Vb(Abramov) -0.7859448E-02 Hb(Abramov) 0.2499422E-02 Ex_ueg -0.2011716E-02 Ec_ueg -0.4560165E-03 Delta_ex -0.2373662E-02 Delta_ec 0.3994012E-03 Delta_et -0.3196941E-02 Pxc 0.4411499E+01 Qxc -0.5943051E+01 3,+1 49 3 +1 -2.006253 1.458774 0.968049 Rho 0.2523930E-01 |GRAD(Rho)| 0.1713976E-16 GRAD(Rho)x -0.1625914E-16 GRAD(Rho)y 0.4010562E-17 GRAD(Rho)z 0.3650622E-17 Laplacian 0.9808609E-01 (-1/4)Del**2(Rho)) -0.2452152E-01 Diamond 0.1188965E-01 Metallicity 0.1525696E+01 Ellipticity -0.2669054E+01 Gb(Abramov) 0.2258308E-01 Vb(Abramov) -0.2064464E-01 Hb(Abramov) 0.1938442E-02 Ex_ueg -0.5467913E-02 Ec_ueg -0.1100770E-02 Delta_ex -0.5997124E-02 Delta_ec 0.1452257E-02 Delta_et -0.1289700E-01 Pxc 0.4967351E+01 Qxc -0.4129521E+01 3,+1 50 3 -1 -1.593048 1.818689 0.655868 Rho 0.3158211E-01 |GRAD(Rho)| 0.4448911E-16 GRAD(Rho)x -0.3367194E-16 GRAD(Rho)y 0.2783414E-16 GRAD(Rho)z -0.8410825E-17 Laplacian 0.1250409E+00 (-1/4)Del**2(Rho)) -0.3126023E-01 Diamond 0.3354573E-01 Metallicity 0.1738987E+01 Ellipticity 0.9121189E-01 Gb(Abramov) 0.2990034E-01 Vb(Abramov) -0.2854045E-01 Hb(Abramov) 0.1359887E-02 Ex_ueg -0.7372927E-02 Ec_ueg -0.1425500E-02 Delta_ex -0.9154721E-02 Delta_ec 0.3680708E-02 Delta_et -0.3429302E-01 Pxc 0.5172171E+01 Qxc -0.2487218E+01 3,-1 51 3 -1 -1.840618 2.739472 -0.451947 Rho 0.1570353E+00 |GRAD(Rho)| 0.4903927E-11 GRAD(Rho)x 0.2726115E-11 GRAD(Rho)y -0.4391506E-12 GRAD(Rho)z -0.4052647E-11 Laplacian 0.6726244E+00 (-1/4)Del**2(Rho)) -0.1681561E+00 Diamond 0.1408503E+01 Metallicity 0.4682770E+01 Ellipticity 0.2730648E-01 Gb(Abramov) 0.2433435E+00 Vb(Abramov) -0.3185308E+00 Hb(Abramov) -0.7518736E-01 Ex_ueg -0.6257222E-01 Ec_ueg -0.8895387E-02 Delta_ex -0.7275732E-01 Delta_ec 0.1634095E-01 Delta_et -0.2175742E+00 Pxc 0.7034232E+01 Qxc -0.4452454E+01 3,-1 52 3 -1 -1.861071 3.192926 1.078940 Rho 0.1880933E+00 |GRAD(Rho)| 0.1206622E-10 GRAD(Rho)x 0.6641912E-11 GRAD(Rho)y 0.4581333E-11 GRAD(Rho)z 0.8971619E-11 Laplacian 0.7025061E+00 (-1/4)Del**2(Rho)) -0.1756265E+00 Diamond 0.1873720E+01 Metallicity 0.6056920E+01 Ellipticity 0.5266551E-01 Gb(Abramov) 0.2943770E+00 Vb(Abramov) -0.4131274E+00 Hb(Abramov) -0.1187504E+00 Ex_ueg -0.7959444E-01 Ec_ueg -0.1092519E-01 Delta_ex -0.7986445E-01 Delta_ec 0.1688742E-01 Delta_et -0.2311335E+00 Pxc 0.7285404E+01 Qxc -0.4729226E+01 3,-1 53 3 +3 0.049373 -0.035307 2.503414 Rho 0.4173419E-02 |GRAD(Rho)| 0.6680516E-16 GRAD(Rho)x 0.2733759E-16 GRAD(Rho)y -0.2438874E-16 GRAD(Rho)z -0.5586389E-16 Laplacian 0.1714022E-01 (-1/4)Del**2(Rho)) -0.4285056E-02 Diamond 0.1780617E-03 Metallicity 0.4349273E+00 Ellipticity -0.4887867E+00 Gb(Abramov) 0.3167319E-02 Vb(Abramov) -0.2049581E-02 Hb(Abramov) 0.1117737E-02 Ex_ueg -0.4962583E-03 Ec_ueg -0.1115169E-03 Delta_ex -0.6633053E-03 Delta_ec 0.2539102E-03 Delta_et -0.1423377E-02 Pxc 0.4450071E+01 Qxc -0.2612362E+01 3,+3 54 3 -1 0.672498 -1.594058 1.854521 Rho 0.3620190E-01 |GRAD(Rho)| 0.5804853E-12 GRAD(Rho)x -0.3085011E-12 GRAD(Rho)y 0.2198895E-12 GRAD(Rho)z 0.4398169E-12 Laplacian 0.1357988E+00 (-1/4)Del**2(Rho)) -0.3394971E-01 Diamond 0.4206365E-01 Metallicity 0.2010340E+01 Ellipticity 0.9929170E-01 Gb(Abramov) 0.3400821E-01 Vb(Abramov) -0.3406672E-01 Hb(Abramov) -0.5850518E-04 Ex_ueg -0.8844913E-02 Ec_ueg -0.1667726E-02 Delta_ex -0.1016152E-01 Delta_ec 0.3781139E-02 Delta_et -0.3656058E-01 Pxc 0.5303575E+01 Qxc -0.2687423E+01 3,-1 55 3 -1 0.202656 -2.015634 -0.878967 Rho 0.8069896E-02 |GRAD(Rho)| 0.2387335E-16 GRAD(Rho)x -0.1382146E-16 GRAD(Rho)y 0.1937864E-16 GRAD(Rho)z 0.1836336E-17 Laplacian 0.3071149E-01 (-1/4)Del**2(Rho)) -0.7677871E-02 Diamond 0.1568712E-02 Metallicity 0.7284933E+00 Ellipticity 0.1176769E+01 Gb(Abramov) 0.6050794E-02 Vb(Abramov) -0.4423716E-02 Hb(Abramov) 0.1627077E-02 Ex_ueg -0.1195480E-02 Ec_ueg -0.2813246E-03 Delta_ex -0.1780436E-02 Delta_ec 0.1145908E-02 Delta_et -0.7114132E-02 Pxc 0.4249469E+01 Qxc -0.1553734E+01 3,-1 56 3 -1 0.211787 -2.972465 3.549654 Rho 0.2548982E+00 |GRAD(Rho)| 0.4695362E-13 GRAD(Rho)x -0.3233630E-13 GRAD(Rho)y -0.3401804E-13 GRAD(Rho)z -0.1334002E-14 Laplacian 0.9222240E+00 (-1/4)Del**2(Rho)) -0.2305560E+00 Diamond 0.3490532E+01 Metallicity 0.7656929E+01 Ellipticity 0.4389944E-02 Gb(Abramov) 0.4479291E+00 Vb(Abramov) -0.6653023E+00 Hb(Abramov) -0.2173731E+00 Ex_ueg -0.1193642E+00 Ec_ueg -0.1547505E-01 Delta_ex -0.1131155E+00 Delta_ec 0.1986303E-01 Delta_et -0.2748793E+00 Pxc 0.7713328E+01 Qxc -0.5694775E+01 3,-1 57 3 -1 -0.435414 -1.796046 2.817620 Rho 0.1593966E+00 |GRAD(Rho)| 0.2910983E-14 GRAD(Rho)x 0.2456287E-14 GRAD(Rho)y 0.1115346E-14 GRAD(Rho)z 0.1093838E-14 Laplacian 0.6841650E+00 (-1/4)Del**2(Rho)) -0.1710413E+00 Diamond 0.1484111E+01 Metallicity 0.4719732E+01 Ellipticity 0.1840665E-01 Gb(Abramov) 0.2485723E+00 Vb(Abramov) -0.3261034E+00 Hb(Abramov) -0.7753108E-01 Ex_ueg -0.6382985E-01 Ec_ueg -0.9047720E-02 Delta_ex -0.7451583E-01 Delta_ec 0.1697659E-01 Delta_et -0.2275348E+00 Pxc 0.7054799E+01 Qxc -0.4389328E+01 3,-1 58 3 +1 0.405059 -1.869099 -0.667346 Rho 0.7879430E-02 |GRAD(Rho)| 0.5036987E-16 GRAD(Rho)x 0.3048370E-16 GRAD(Rho)y 0.1662851E-16 GRAD(Rho)z 0.3648780E-16 Laplacian 0.2933720E-01 (-1/4)Del**2(Rho)) -0.7334300E-02 Diamond 0.9886823E-03 Metallicity 0.7328568E+00 Ellipticity -0.2467321E+01 Gb(Abramov) 0.5785365E-02 Vb(Abramov) -0.4236431E-02 Hb(Abramov) 0.1548935E-02 Ex_ueg -0.1158008E-02 Ec_ueg -0.2728560E-03 Delta_ex -0.1458739E-02 Delta_ec 0.6766124E-03 Delta_et -0.4301677E-02 Pxc 0.4244024E+01 Qxc -0.2155945E+01 3,+1 59 3 +1 1.004237 -2.058385 1.396941 Rho 0.2813640E-01 |GRAD(Rho)| 0.1631730E-14 GRAD(Rho)x 0.2835280E-15 GRAD(Rho)y -0.5371890E-15 GRAD(Rho)z 0.1514458E-14 Laplacian 0.1114420E+00 (-1/4)Del**2(Rho)) -0.2786050E-01 Diamond 0.1754643E-01 Metallicity 0.1609454E+01 Ellipticity -0.5488636E+01 Gb(Abramov) 0.2604703E-01 Vb(Abramov) -0.2423356E-01 Hb(Abramov) 0.1813469E-02 Ex_ueg -0.6320379E-02 Ec_ueg -0.1247887E-02 Delta_ex -0.7190830E-02 Delta_ec 0.1956428E-02 Delta_et -0.1776187E-01 Pxc 0.5064863E+01 Qxc -0.3675490E+01 3,+1 60 3 +1 1.536944 -0.540505 -0.608469 Rho 0.1057253E-01 |GRAD(Rho)| 0.2059319E-10 GRAD(Rho)x 0.1293764E-10 GRAD(Rho)y 0.5024056E-11 GRAD(Rho)z -0.1521368E-10 Laplacian 0.4589185E-01 (-1/4)Del**2(Rho)) -0.1147296E-01 Diamond 0.1687350E-02 Metallicity 0.7647318E+00 Ellipticity -0.1441985E+01 Gb(Abramov) 0.9110931E-02 Vb(Abramov) -0.6748900E-02 Hb(Abramov) 0.2362031E-02 Ex_ueg -0.1713787E-02 Ec_ueg -0.3940796E-03 Delta_ex -0.2230412E-02 Delta_ec 0.6820422E-03 Delta_et -0.4886756E-02 Pxc 0.4348836E+01 Qxc -0.3270196E+01 3,+1 61 3 +1 2.164490 -1.383137 0.953197 Rho 0.2649289E-01 |GRAD(Rho)| 0.5530536E-16 GRAD(Rho)x -0.4979830E-16 GRAD(Rho)y 0.1918266E-16 GRAD(Rho)z -0.1452027E-16 Laplacian 0.1021371E+00 (-1/4)Del**2(Rho)) -0.2553429E-01 Diamond 0.1331395E-01 Metallicity 0.1588468E+01 Ellipticity -0.2831161E+01 Gb(Abramov) 0.2378292E-01 Vb(Abramov) -0.2203156E-01 Hb(Abramov) 0.1751363E-02 Ex_ueg -0.5832986E-02 Ec_ueg -0.1164169E-02 Delta_ex -0.6335627E-02 Delta_ec 0.1525881E-02 Delta_et -0.1370009E-01 Pxc 0.5010429E+01 Qxc -0.4152110E+01 3,+1 62 3 +1 1.453576 -1.032788 2.188293 Rho 0.2020838E-01 |GRAD(Rho)| 0.2364480E-16 GRAD(Rho)x -0.3244518E-17 GRAD(Rho)y -0.9338492E-17 GRAD(Rho)z 0.2147888E-16 Laplacian 0.7030082E-01 (-1/4)Del**2(Rho)) -0.1757520E-01 Diamond 0.5800154E-02 Metallicity 0.1469621E+01 Ellipticity -0.2316544E+01 Gb(Abramov) 0.1602162E-01 Vb(Abramov) -0.1446803E-01 Hb(Abramov) 0.1553586E-02 Ex_ueg -0.4065311E-02 Ec_ueg -0.8506299E-03 Delta_ex -0.3979322E-02 Delta_ec 0.9195488E-03 Delta_et -0.7799171E-02 Pxc 0.4779178E+01 Qxc -0.4327472E+01 3,+1 63 3 -1 1.868491 -0.466962 1.610530 Rho 0.3629977E-01 |GRAD(Rho)| 0.1020736E-15 GRAD(Rho)x -0.5900347E-16 GRAD(Rho)y -0.4819363E-16 GRAD(Rho)z -0.6793374E-16 Laplacian 0.1370813E+00 (-1/4)Del**2(Rho)) -0.3427032E-01 Diamond 0.4269566E-01 Metallicity 0.2000514E+01 Ellipticity 0.1428100E+00 Gb(Abramov) 0.3427326E-01 Vb(Abramov) -0.3427619E-01 Hb(Abramov) -0.2933927E-05 Ex_ueg -0.8876811E-02 Ec_ueg -0.1672906E-02 Delta_ex -0.1026958E-01 Delta_ec 0.3826033E-02 Delta_et -0.3702201E-01 Pxc 0.5306223E+01 Qxc -0.2684132E+01 3,-1 64 3 +1 -0.014683 -0.009326 2.780301 Rho 0.4235585E-02 |GRAD(Rho)| 0.1177197E-16 GRAD(Rho)x 0.5541491E-17 GRAD(Rho)y 0.1030897E-16 GRAD(Rho)z 0.1263409E-17 Laplacian 0.1731709E-01 (-1/4)Del**2(Rho)) -0.4329272E-02 Diamond 0.2770912E-03 Metallicity 0.4412255E+00 Ellipticity -0.1579534E+01 Gb(Abramov) 0.3204545E-02 Vb(Abramov) -0.2079819E-02 Hb(Abramov) 0.1124726E-02 Ex_ueg -0.5061387E-03 Ec_ueg -0.1141667E-03 Delta_ex -0.7808559E-03 Delta_ec 0.4500559E-03 Delta_et -0.2364264E-02 Pxc 0.4433331E+01 Qxc -0.1735020E+01 3,+1 65 3 -1 2.429919 -1.871481 -0.748559 Rho 0.1234324E+00 |GRAD(Rho)| 0.1817737E-15 GRAD(Rho)x -0.3697468E-16 GRAD(Rho)y -0.1307412E-15 GRAD(Rho)z 0.1207530E-15 Laplacian 0.5292209E+00 (-1/4)Del**2(Rho)) -0.1323052E+00 Diamond 0.8698418E+00 Metallicity 0.3984356E+01 Ellipticity 0.2506276E-01 Gb(Abramov) 0.1760620E+00 Vb(Abramov) -0.2198188E+00 Hb(Abramov) -0.4375678E-01 Ex_ueg -0.4538970E-01 Ec_ueg -0.6765189E-02 Delta_ex -0.5448338E-01 Delta_ec 0.1456721E-01 Delta_et -0.1889917E+00 Pxc 0.6709302E+01 Qxc -0.3740137E+01 3,-1 66 3 -1 2.246011 -0.737348 2.989528 Rho 0.9544091E-01 |GRAD(Rho)| 0.3352329E-15 GRAD(Rho)x 0.1368907E-15 GRAD(Rho)y 0.1773890E-15 GRAD(Rho)z -0.2493496E-15 Laplacian 0.3845680E+00 (-1/4)Del**2(Rho)) -0.9614199E-01 Diamond 0.4560578E+00 Metallicity 0.3571613E+01 Ellipticity 0.2858251E-01 Gb(Abramov) 0.1213250E+00 Vb(Abramov) -0.1465080E+00 Hb(Abramov) -0.2518300E-01 Ex_ueg -0.3221300E-01 Ec_ueg -0.5049716E-02 Delta_ex -0.3714540E-01 Delta_ec 0.1096228E-01 Delta_et -0.1350449E+00 Pxc 0.6379170E+01 Qxc -0.3388475E+01 3,-1 67 3 -1 2.736340 2.014522 0.579929 Rho 0.1150947E+00 |GRAD(Rho)| 0.1276909E-15 GRAD(Rho)x -0.3821813E-16 GRAD(Rho)y 0.6974130E-16 GRAD(Rho)z -0.9990245E-16 Laplacian 0.4899944E+00 (-1/4)Del**2(Rho)) -0.1224986E+00 Diamond 0.7291167E+00 Metallicity 0.3829841E+01 Ellipticity 0.3359485E-01 Gb(Abramov) 0.1598574E+00 Vb(Abramov) -0.1972163E+00 Hb(Abramov) -0.3735883E-01 Ex_ueg -0.4134840E-01 Ec_ueg -0.6248175E-02 Delta_ex -0.4945788E-01 Delta_ec 0.1342008E-01 Delta_et -0.1714869E+00 Pxc 0.6617676E+01 Qxc -0.3685363E+01 3,-1 68 3 -1 2.991589 2.204204 -0.736820 Rho 0.1016862E+00 |GRAD(Rho)| 0.2944207E-14 GRAD(Rho)x 0.1020136E-14 GRAD(Rho)y -0.1635682E-14 GRAD(Rho)z -0.2225359E-14 Laplacian 0.4064462E+00 (-1/4)Del**2(Rho)) -0.1016115E+00 Diamond 0.5213942E+00 Metallicity 0.3755894E+01 Ellipticity 0.2232990E-01 Gb(Abramov) 0.1313481E+00 Vb(Abramov) -0.1610846E+00 Hb(Abramov) -0.2973651E-01 Ex_ueg -0.3505373E-01 Ec_ueg -0.5427307E-02 Delta_ex -0.3985745E-01 Delta_ec 0.1145882E-01 Delta_et -0.1430226E+00 Pxc 0.6458771E+01 Qxc -0.3478321E+01 3,-1 69 3 +1 2.186739 1.413358 -1.024135 Rho 0.2095317E-01 |GRAD(Rho)| 0.5484714E-12 GRAD(Rho)x 0.4613046E-12 GRAD(Rho)y 0.2555428E-12 GRAD(Rho)z -0.1507211E-12 Laplacian 0.7401252E-01 (-1/4)Del**2(Rho)) -0.1850313E-01 Diamond 0.6549156E-02 Metallicity 0.1482715E+01 Ellipticity -0.2420725E+01 Gb(Abramov) 0.1690790E-01 Vb(Abramov) -0.1531266E-01 Hb(Abramov) 0.1595233E-02 Ex_ueg -0.4266300E-02 Ec_ueg -0.8872046E-03 Delta_ex -0.4248939E-02 Delta_ec 0.9999165E-03 Delta_et -0.8536932E-02 Pxc 0.4808700E+01 Qxc -0.4249293E+01 3,+1 70 3 -1 -2.010117 -0.995764 0.081043 Rho 0.8704769E-02 |GRAD(Rho)| 0.2603615E-17 GRAD(Rho)x 0.2537711E-17 GRAD(Rho)y -0.4633270E-18 GRAD(Rho)z -0.3523657E-18 Laplacian 0.3692044E-01 (-1/4)Del**2(Rho)) -0.9230111E-02 Diamond 0.2497764E-02 Metallicity 0.6875036E+00 Ellipticity 0.1848119E+00 Gb(Abramov) 0.7211030E-02 Vb(Abramov) -0.5191949E-02 Hb(Abramov) 0.2019081E-02 Ex_ueg -0.1322497E-02 Ec_ueg -0.3096702E-03 Delta_ex -0.2353921E-02 Delta_ec 0.1701598E-02 Delta_et -0.1070986E-01 Pxc 0.4270663E+01 Qxc -0.1383359E+01 3,-1 71 3 -1 -3.819891 -1.484695 1.086829 Rho 0.3318452E+00 |GRAD(Rho)| 0.4365683E-14 GRAD(Rho)x 0.8364264E-15 GRAD(Rho)y 0.1925983E-14 GRAD(Rho)z -0.3827554E-14 Laplacian -0.1768552E+01 (-1/4)Del**2(Rho)) 0.4421379E+00 Diamond 0.6328935E+01 Metallicity -0.6197569E+01 Ellipticity 0.3783156E-02 Gb(Abramov) 0.1619381E+00 Vb(Abramov) -0.7660141E+00 Hb(Abramov) -0.6040760E+00 Ex_ueg -0.1696807E+00 Ec_ueg -0.2102002E-01 Delta_ex 0.1790863E+00 Delta_ec 0.6091991E-01 Delta_et -0.1470759E+01 Pxc 0.8072340E+01 Qxc 0.2939700E+01 3,-1 72 3 -1 -3.018830 3.462646 0.162720 Rho 0.2425165E+00 |GRAD(Rho)| 0.3615334E-13 GRAD(Rho)x 0.2851343E-13 GRAD(Rho)y -0.2079451E-13 GRAD(Rho)z -0.7850871E-14 Laplacian 0.8586090E+00 (-1/4)Del**2(Rho)) -0.2146523E+00 Diamond 0.3089652E+01 Metallicity 0.7569254E+01 Ellipticity 0.5695150E-02 Gb(Abramov) 0.4138944E+00 Vb(Abramov) -0.6131366E+00 Hb(Abramov) -0.1992422E+00 Ex_ueg -0.1116966E+00 Ec_ueg -0.1461324E-01 Delta_ex -0.1040974E+00 Delta_ec 0.1904581E-01 Delta_et -0.2645211E+00 Pxc 0.7643520E+01 Qxc -0.5465632E+01 3,-1 73 3 -1 -1.800743 -0.692066 2.557620 Rho 0.1332004E+00 |GRAD(Rho)| 0.7925452E-14 GRAD(Rho)x -0.5906381E-14 GRAD(Rho)y 0.5076411E-14 GRAD(Rho)z -0.1468847E-14 Laplacian 0.5654331E+00 (-1/4)Del**2(Rho)) -0.1413583E+00 Diamond 0.1010791E+01 Metallicity 0.4233908E+01 Ellipticity 0.3037237E-01 Gb(Abramov) 0.1939885E+00 Vb(Abramov) -0.2466187E+00 Hb(Abramov) -0.5263022E-01 Ex_ueg -0.5024112E-01 Ec_ueg -0.7376937E-02 Delta_ex -0.5919053E-01 Delta_ec 0.1512940E-01 Delta_et -0.1985665E+00 Pxc 0.6810566E+01 Qxc -0.3912285E+01 3,-1 74 3 +1 -0.480246 -0.609675 1.594645 Rho 0.1004117E-01 |GRAD(Rho)| 0.6521839E-17 GRAD(Rho)x 0.4362842E-17 GRAD(Rho)y 0.4678454E-17 GRAD(Rho)z -0.1269669E-17 Laplacian 0.4347159E-01 (-1/4)Del**2(Rho)) -0.1086790E-01 Diamond 0.1488571E-02 Metallicity 0.7408241E+00 Ellipticity -0.1426921E+01 Gb(Abramov) 0.8587132E-02 Vb(Abramov) -0.6306366E-02 Hb(Abramov) 0.2280766E-02 Ex_ueg -0.1599918E-02 Ec_ueg -0.3699151E-03 Delta_ex -0.2084782E-02 Delta_ec 0.6453294E-03 Delta_et -0.4563225E-02 Pxc 0.4325095E+01 Qxc -0.3230570E+01 3,+1 75 3 +1 -1.102626 2.174521 1.333102 Rho 0.2005740E-01 |GRAD(Rho)| 0.6271291E-16 GRAD(Rho)x 0.3605790E-16 GRAD(Rho)y -0.5098427E-16 GRAD(Rho)z 0.5774128E-17 Laplacian 0.7240654E-01 (-1/4)Del**2(Rho)) -0.1810163E-01 Diamond 0.6645515E-02 Metallicity 0.1409158E+01 Ellipticity -0.2914436E+01 Gb(Abramov) 0.1631910E-01 Vb(Abramov) -0.1453657E-01 Hb(Abramov) 0.1782534E-02 Ex_ueg -0.4024864E-02 Ec_ueg -0.8432358E-03 Delta_ex -0.4196936E-02 Delta_ec 0.1137796E-02 Delta_et -0.9542088E-02 Pxc 0.4773118E+01 Qxc -0.3688654E+01 3,+1 76 3 -1 -0.734792 2.965480 2.178585 Rho 0.9351708E-01 |GRAD(Rho)| 0.1397443E-14 GRAD(Rho)x -0.1008809E-14 GRAD(Rho)y 0.5290195E-15 GRAD(Rho)z -0.8094992E-15 Laplacian 0.3773197E+00 (-1/4)Del**2(Rho)) -0.9432994E-01 Diamond 0.4348990E+00 Metallicity 0.3518751E+01 Ellipticity 0.2179712E-01 Gb(Abramov) 0.1182072E+00 Vb(Abramov) -0.1420845E+00 Hb(Abramov) -0.2387728E-01 Ex_ueg -0.3135015E-01 Ec_ueg -0.4934042E-02 Delta_ex -0.3624304E-01 Delta_ec 0.1074646E-01 Delta_et -0.1317683E+00 Pxc 0.6353847E+01 Qxc -0.3372556E+01 3,-1 77 3 -1 -0.798590 1.842367 3.036815 Rho 0.1522652E+00 |GRAD(Rho)| 0.2681818E-15 GRAD(Rho)x 0.1764810E-15 GRAD(Rho)y 0.1841653E-15 GRAD(Rho)z -0.8281949E-16 Laplacian 0.5889899E+00 (-1/4)Del**2(Rho)) -0.1472475E+00 Diamond 0.1227488E+01 Metallicity 0.5079721E+01 Ellipticity 0.2849110E-01 Gb(Abramov) 0.2228277E+00 Vb(Abramov) -0.2984078E+00 Hb(Abramov) -0.7558019E-01 Ex_ueg -0.6005088E-01 Ec_ueg -0.8588678E-02 Delta_ex -0.6360497E-01 Delta_ec 0.1510137E-01 Delta_et -0.2019469E+00 Pxc 0.6991865E+01 Qxc -0.4211867E+01 3,-1 78 3 -1 -0.158770 2.853553 -3.213796 Rho 0.2459623E+00 |GRAD(Rho)| 0.3587054E-15 GRAD(Rho)x -0.3974279E-16 GRAD(Rho)y 0.3171291E-15 GRAD(Rho)z -0.1628472E-15 Laplacian 0.9020371E+00 (-1/4)Del**2(Rho)) -0.2255093E+00 Diamond 0.3275159E+01 Metallicity 0.7376261E+01 Ellipticity 0.2708238E-01 Gb(Abramov) 0.4275754E+00 Vb(Abramov) -0.6296415E+00 Hb(Abramov) -0.2020661E+00 Ex_ueg -0.1138177E+00 Ec_ueg -0.1485224E-01 Delta_ex -0.1096309E+00 Delta_ec 0.1968274E-01 Delta_et -0.2723960E+00 Pxc 0.7663333E+01 Qxc -0.5569899E+01 3,-1 79 3 -1 -0.759203 2.416018 -1.846340 Rho 0.1225243E+00 |GRAD(Rho)| 0.5527789E-16 GRAD(Rho)x 0.3873312E-16 GRAD(Rho)y 0.2134523E-18 GRAD(Rho)z 0.3943785E-16 Laplacian 0.5222139E+00 (-1/4)Del**2(Rho)) -0.1305535E+00 Diamond 0.8489889E+00 Metallicity 0.3988429E+01 Ellipticity 0.2551401E-01 Gb(Abramov) 0.1738195E+00 Vb(Abramov) -0.2170856E+00 Hb(Abramov) -0.4326606E-01 Ex_ueg -0.4494501E-01 Ec_ueg -0.6708645E-02 Delta_ex -0.5364501E-01 Delta_ec 0.1435818E-01 Delta_et -0.1859689E+00 Pxc 0.6699566E+01 Qxc -0.3736200E+01 3,-1 80 3 -1 -0.404963 1.601731 1.814970 Rho 0.4072436E-01 |GRAD(Rho)| 0.7495404E-16 GRAD(Rho)x -0.8940433E-17 GRAD(Rho)y -0.4105611E-16 GRAD(Rho)z -0.6206909E-16 Laplacian 0.1538382E+00 (-1/4)Del**2(Rho)) -0.3845955E-01 Diamond 0.5697537E-01 Metallicity 0.2159266E+01 Ellipticity 0.7202674E-01 Gb(Abramov) 0.3948043E-01 Vb(Abramov) -0.4050131E-01 Hb(Abramov) -0.1020883E-02 Ex_ueg -0.1034802E-01 Ec_ueg -0.1908962E-02 Delta_ex -0.1191509E-01 Delta_ec 0.4385594E-02 Delta_et -0.4377037E-01 Pxc 0.5420761E+01 Qxc -0.2716871E+01 3,-1 81 3 +1 1.744688 0.567788 0.534211 Rho 0.7754117E-02 |GRAD(Rho)| 0.6083609E-17 GRAD(Rho)x -0.2976445E-17 GRAD(Rho)y 0.4259423E-17 GRAD(Rho)z -0.3163604E-17 Laplacian 0.3213218E-01 (-1/4)Del**2(Rho)) -0.8033045E-02 Diamond 0.7686150E-03 Metallicity 0.6514687E+00 Ellipticity -0.1373831E+01 Gb(Abramov) 0.6227576E-02 Vb(Abramov) -0.4422108E-02 Hb(Abramov) 0.1805469E-02 Ex_ueg -0.1133517E-02 Ec_ueg -0.2672934E-03 Delta_ex -0.1441407E-02 Delta_ec 0.4722921E-03 Delta_et -0.3126158E-02 Pxc 0.4240724E+01 Qxc -0.3051939E+01 3,+1 82 3 +3 1.140998 1.115981 1.115694 Rho 0.4349823E-02 |GRAD(Rho)| 0.4501014E-17 GRAD(Rho)x -0.3059120E-17 GRAD(Rho)y 0.1238480E-17 GRAD(Rho)z -0.3060568E-17 Laplacian 0.1777139E-01 (-1/4)Del**2(Rho)) -0.4442848E-02 Diamond 0.1122562E-03 Metallicity 0.4494462E+00 Ellipticity -0.1877219E+00 Gb(Abramov) 0.3294702E-02 Vb(Abramov) -0.2146556E-02 Hb(Abramov) 0.1148146E-02 Ex_ueg -0.5244216E-03 Ec_ueg -0.1190412E-03 Delta_ex -0.6016339E-03 Delta_ec 0.9761860E-04 Delta_et -0.6976051E-03 Pxc 0.4405377E+01 Qxc -0.6163108E+01 3,+3 83 3 +1 0.606111 0.480758 1.745737 Rho 0.8082939E-02 |GRAD(Rho)| 0.1948123E-14 GRAD(Rho)x 0.8695753E-15 GRAD(Rho)y 0.7881127E-15 GRAD(Rho)z 0.1554959E-14 Laplacian 0.3363011E-01 (-1/4)Del**2(Rho)) -0.8407528E-02 Diamond 0.8411317E-03 Metallicity 0.6670632E+00 Ellipticity -0.1372808E+01 Gb(Abramov) 0.6539744E-02 Vb(Abramov) -0.4671960E-02 Hb(Abramov) 0.1867784E-02 Ex_ueg -0.1198057E-02 Ec_ueg -0.2819051E-03 Delta_ex -0.1519369E-02 Delta_ec 0.4855041E-03 Delta_et -0.3255652E-02 Pxc 0.4249859E+01 Qxc -0.3129466E+01 3,+1 84 3 -1 1.840957 0.639735 -1.576107 Rho 0.3728855E-01 |GRAD(Rho)| 0.3780839E-14 GRAD(Rho)x 0.3123386E-14 GRAD(Rho)y -0.5879726E-15 GRAD(Rho)z -0.2047801E-14 Laplacian 0.1409605E+00 (-1/4)Del**2(Rho)) -0.3524012E-01 Diamond 0.4565984E-01 Metallicity 0.2034581E+01 Ellipticity 0.7894325E-01 Gb(Abramov) 0.3544322E-01 Vb(Abramov) -0.3564633E-01 Hb(Abramov) -0.2031035E-03 Ex_ueg -0.9200660E-02 Ec_ueg -0.1725335E-02 Delta_ex -0.1063895E-01 Delta_ec 0.3947305E-02 Delta_et -0.3847268E-01 Pxc 0.5332681E+01 Qxc -0.2695244E+01 3,-1 85 3 -1 2.013998 0.561313 2.737301 Rho 0.1036899E+00 |GRAD(Rho)| 0.3690209E-12 GRAD(Rho)x 0.2795519E-12 GRAD(Rho)y -0.1964914E-12 GRAD(Rho)z -0.1393494E-12 Laplacian 0.4358050E+00 (-1/4)Del**2(Rho)) -0.1089512E+00 Diamond 0.5729724E+00 Metallicity 0.3618668E+01 Ellipticity 0.4091011E-01 Gb(Abramov) 0.1383439E+00 Vb(Abramov) -0.1677365E+00 Hb(Abramov) -0.2939264E-01 Ex_ueg -0.3597774E-01 Ec_ueg -0.5549113E-02 Delta_ex -0.4294097E-01 Delta_ec 0.1225131E-01 Delta_et -0.1535272E+00 Pxc 0.6483513E+01 Qxc -0.3505011E+01 3,-1 86 3 -1 2.140028 0.811453 -2.866365 Rho 0.1786111E+00 |GRAD(Rho)| 0.1342566E-14 GRAD(Rho)x 0.7120227E-15 GRAD(Rho)y -0.7132424E-15 GRAD(Rho)z 0.8870129E-15 Laplacian 0.6933781E+00 (-1/4)Del**2(Rho)) -0.1733445E+00 Diamond 0.1739775E+01 Metallicity 0.5629766E+01 Ellipticity 0.5523333E-01 Gb(Abramov) 0.2782112E+00 Vb(Abramov) -0.3830779E+00 Hb(Abramov) -0.1048667E+00 Ex_ueg -0.7428986E-01 Ec_ueg -0.1029955E-01 Delta_ex -0.7781988E-01 Delta_ec 0.1692292E-01 Delta_et -0.2304660E+00 Pxc 0.7212922E+01 Qxc -0.4598490E+01 3,-1 87 3 -1 3.003628 3.491319 0.098325 Rho 0.2522826E+00 |GRAD(Rho)| 0.1527781E-12 GRAD(Rho)x -0.9595580E-13 GRAD(Rho)y -0.1153053E-12 GRAD(Rho)z -0.2895381E-13 Laplacian 0.9081949E+00 (-1/4)Del**2(Rho)) -0.2270487E+00 Diamond 0.3401730E+01 Metallicity 0.7642689E+01 Ellipticity 0.1293531E-01 Gb(Abramov) 0.4405763E+00 Vb(Abramov) -0.6541038E+00 Hb(Abramov) -0.2135276E+00 Ex_ueg -0.1177339E+00 Ec_ueg -0.1529230E-01 Delta_ex -0.1111264E+00 Delta_ec 0.1968254E-01 Delta_et -0.2726221E+00 Pxc 0.7698898E+01 Qxc -0.5645939E+01 3,-1 88 3 -1 -1.644582 0.438832 1.611073 Rho 0.5543137E-01 |GRAD(Rho)| 0.1943835E-14 GRAD(Rho)x 0.6820818E-15 GRAD(Rho)y 0.1273120E-14 GRAD(Rho)z 0.1300932E-14 Laplacian 0.2122641E+00 (-1/4)Del**2(Rho)) -0.5306601E-01 Diamond 0.1219329E+00 Metallicity 0.2616150E+01 Ellipticity 0.2505124E-01 Gb(Abramov) 0.5851545E-01 Vb(Abramov) -0.6396489E-01 Hb(Abramov) -0.5449439E-02 Ex_ueg -0.1560963E-01 Ec_ueg -0.2717228E-02 Delta_ex -0.1786335E-01 Delta_ec 0.6194733E-02 Delta_et -0.6704261E-01 Pxc 0.5744687E+01 Qxc -0.2883635E+01 3,-1 89 3 -1 -1.972133 0.743653 2.846687 Rho 0.1313550E+00 |GRAD(Rho)| 0.4113592E-12 GRAD(Rho)x 0.2429261E-12 GRAD(Rho)y 0.2865326E-12 GRAD(Rho)z 0.1676378E-12 Laplacian 0.5298222E+00 (-1/4)Del**2(Rho)) -0.1324556E+00 Diamond 0.9200577E+00 Metallicity 0.4414630E+01 Ellipticity 0.4267876E-01 Gb(Abramov) 0.1857607E+00 Vb(Abramov) -0.2390659E+00 Hb(Abramov) -0.5330519E-01 Ex_ueg -0.4931519E-01 Ec_ueg -0.7260878E-02 Delta_ex -0.5514232E-01 Delta_ec 0.1398306E-01 Delta_et -0.1826554E+00 Pxc 0.6791905E+01 Qxc -0.3943510E+01 3,-1 90 3 -1 -2.884903 -0.594337 1.608570 Rho 0.1584022E+00 |GRAD(Rho)| 0.1485456E-12 GRAD(Rho)x 0.6497132E-13 GRAD(Rho)y -0.1993620E-13 GRAD(Rho)z -0.1320874E-12 Laplacian 0.6216627E+00 (-1/4)Del**2(Rho)) -0.1554157E+00 Diamond 0.1373275E+01 Metallicity 0.5140360E+01 Ellipticity 0.1332255E+00 Gb(Abramov) 0.2367592E+00 Vb(Abramov) -0.3181027E+00 Hb(Abramov) -0.8134353E-01 Ex_ueg -0.6329944E-01 Ec_ueg -0.8983525E-02 Delta_ex -0.6792613E-01 Delta_ec 0.1602645E-01 Delta_et -0.2160775E+00 Pxc 0.7046170E+01 Qxc -0.4238377E+01 3,-1 91 3 -1 0.353981 0.346098 -0.366746 Rho 0.1820478E+00 |GRAD(Rho)| 0.1267372E-15 GRAD(Rho)x 0.1857473E-16 GRAD(Rho)y -0.1691352E-16 GRAD(Rho)z -0.1242225E-15 Laplacian 0.5323792E+00 (-1/4)Del**2(Rho)) -0.1330948E+00 Diamond 0.1520206E+01 Metallicity 0.7568929E+01 Ellipticity 0.1192676E-01 Gb(Abramov) 0.2566274E+00 Vb(Abramov) -0.3801599E+00 Hb(Abramov) -0.1235326E+00 Ex_ueg -0.7620186E-01 Ec_ueg -0.1052571E-01 Delta_ex -0.6121843E-01 Delta_ec 0.1503700E-01 Delta_et -0.2115527E+00 Pxc 0.7239590E+01 Qxc -0.4071188E+01 3,-1 92 3 -1 0.374113 -0.390056 0.342835 Rho 0.1812231E+00 |GRAD(Rho)| 0.3422203E-15 GRAD(Rho)x -0.3234916E-15 GRAD(Rho)y 0.7721519E-16 GRAD(Rho)z -0.8065820E-16 Laplacian 0.5260693E+00 (-1/4)Del**2(Rho)) -0.1315173E+00 Diamond 0.1492892E+01 Metallicity 0.7601969E+01 Ellipticity 0.1512829E-01 Gb(Abramov) 0.2543100E+00 Vb(Abramov) -0.3771026E+00 Hb(Abramov) -0.1227926E+00 Ex_ueg -0.7574193E-01 Ec_ueg -0.1047138E-01 Delta_ex -0.6041708E-01 Delta_ec 0.1485975E-01 Delta_et -0.2088801E+00 Pxc 0.7233233E+01 Qxc -0.4065821E+01 3,-1 93 3 +1 -0.605470 1.526374 -0.513942 Rho 0.1024742E-01 |GRAD(Rho)| 0.3283713E-16 GRAD(Rho)x 0.7850337E-17 GRAD(Rho)y -0.1787143E-16 GRAD(Rho)z 0.2640571E-16 Laplacian 0.4444513E-01 (-1/4)Del**2(Rho)) -0.1111128E-01 Diamond 0.1585177E-02 Metallicity 0.7495717E+00 Ellipticity -0.1444250E+01 Gb(Abramov) 0.8795638E-02 Vb(Abramov) -0.6479995E-02 Hb(Abramov) 0.2315643E-02 Ex_ueg -0.1643884E-02 Ec_ueg -0.3792805E-03 Delta_ex -0.2149822E-02 Delta_ec 0.6727992E-03 Delta_et -0.4773060E-02 Pxc 0.4334216E+01 Qxc -0.3195340E+01 3,+1 94 3 +1 1.336770 1.004577 -2.054763 Rho 0.2806717E-01 |GRAD(Rho)| 0.2613860E-14 GRAD(Rho)x 0.2057385E-14 GRAD(Rho)y -0.2650472E-15 GRAD(Rho)z -0.1590340E-14 Laplacian 0.1121046E+00 (-1/4)Del**2(Rho)) -0.2802614E-01 Diamond 0.1809668E-01 Metallicity 0.1593386E+01 Ellipticity -0.6934862E+01 Gb(Abramov) 0.2612684E-01 Vb(Abramov) -0.2422753E-01 Hb(Abramov) 0.1899305E-02 Ex_ueg -0.6299652E-02 Ec_ueg -0.1244348E-02 Delta_ex -0.7275880E-02 Delta_ec 0.2052095E-02 Delta_et -0.1860750E-01 Pxc 0.5062615E+01 Qxc -0.3545586E+01 3,+1 95 3 -1 1.533397 -1.720091 0.408963 Rho 0.5725428E-01 |GRAD(Rho)| 0.1115912E-14 GRAD(Rho)x 0.5625976E-15 GRAD(Rho)y -0.8405701E-15 GRAD(Rho)z -0.4713658E-15 Laplacian 0.2163737E+00 (-1/4)Del**2(Rho)) -0.5409343E-01 Diamond 0.1306342E+00 Metallicity 0.2708664E+01 Ellipticity 0.2147696E-01 Gb(Abramov) 0.6048245E-01 Vb(Abramov) -0.6687146E-01 Hb(Abramov) -0.6389014E-02 Ex_ueg -0.1629780E-01 Ec_ueg -0.2819621E-02 Delta_ex -0.1838701E-01 Delta_ec 0.6361201E-02 Delta_et -0.6943320E-01 Pxc 0.5780138E+01 Qxc -0.2890493E+01 3,-1 96 3 +1 0.935989 2.131352 -1.384842 Rho 0.2657554E-01 |GRAD(Rho)| 0.1684840E-14 GRAD(Rho)x 0.1385651E-14 GRAD(Rho)y -0.8393329E-15 GRAD(Rho)z -0.4627914E-15 Laplacian 0.1019626E+00 (-1/4)Del**2(Rho)) -0.2549065E-01 Diamond 0.1295645E-01 Metallicity 0.1599469E+01 Ellipticity -0.2618265E+01 Gb(Abramov) 0.2378902E-01 Vb(Abramov) -0.2208738E-01 Hb(Abramov) 0.1701635E-02 Ex_ueg -0.5857260E-02 Ec_ueg -0.1168363E-02 Delta_ex -0.6290935E-02 Delta_ec 0.1453204E-02 Delta_et -0.1307182E-01 Pxc 0.5013221E+01 Qxc -0.4329011E+01 3,+1 97 3 +1 1.797240 1.814669 1.817600 Rho 0.1190659E-01 |GRAD(Rho)| 0.7068217E-17 GRAD(Rho)x 0.2557563E-17 GRAD(Rho)y -0.4787824E-17 GRAD(Rho)z 0.4527173E-17 Laplacian 0.5844566E-01 (-1/4)Del**2(Rho)) -0.1461141E-01 Diamond 0.2308098E-02 Metallicity 0.7319928E+00 Ellipticity -0.1269804E+01 Gb(Abramov) 0.1152352E-01 Vb(Abramov) -0.8435622E-02 Hb(Abramov) 0.3087897E-02 Ex_ueg -0.2008022E-02 Ec_ueg -0.4552588E-03 Delta_ex -0.2864359E-02 Delta_ec 0.7540011E-03 Delta_et -0.5646520E-02 Pxc 0.4410726E+01 Qxc -0.3798879E+01 3,+1 98 3 -1 2.753849 -0.480084 -1.810345 Rho 0.1687285E+00 |GRAD(Rho)| 0.2449657E-15 GRAD(Rho)x 0.1021217E-15 GRAD(Rho)y -0.2222886E-15 GRAD(Rho)z -0.1292911E-16 Laplacian 0.7240818E+00 (-1/4)Del**2(Rho)) -0.1810205E+00 Diamond 0.1671048E+01 Metallicity 0.4903125E+01 Ellipticity 0.2674213E-01 Gb(Abramov) 0.2686080E+00 Vb(Abramov) -0.3561955E+00 Hb(Abramov) -0.8758751E-01 Ex_ueg -0.6886043E-01 Ec_ueg -0.9652998E-02 Delta_ex -0.7989743E-01 Delta_ec 0.1754404E-01 Delta_et -0.2363190E+00 Pxc 0.7133579E+01 Qxc -0.4554107E+01 3,-1 99 3 -1 3.224156 1.080545 -1.805455 Rho 0.1954564E+00 |GRAD(Rho)| 0.2912567E-15 GRAD(Rho)x -0.2384161E-15 GRAD(Rho)y -0.3957338E-16 GRAD(Rho)z -0.1625490E-15 Laplacian 0.7374819E+00 (-1/4)Del**2(Rho)) -0.1843705E+00 Diamond 0.2070727E+01 Metallicity 0.6150987E+01 Ellipticity 0.5533827E-01 Gb(Abramov) 0.3119237E+00 Vb(Abramov) -0.4394769E+00 Hb(Abramov) -0.1275532E+00 Ex_ueg -0.8377571E-01 Ec_ueg -0.1141453E-01 Delta_ex -0.8473677E-01 Delta_ec 0.1768202E-01 Delta_et -0.2433302E+00 Pxc 0.7339391E+01 Qxc -0.4792257E+01 3,-1 100 3 +1 -0.655937 0.397746 -1.836823 Rho 0.7946042E-02 |GRAD(Rho)| 0.1013438E-15 GRAD(Rho)x 0.7986077E-16 GRAD(Rho)y 0.4690172E-16 GRAD(Rho)z 0.4114661E-16 Laplacian 0.2943041E-01 (-1/4)Del**2(Rho)) -0.7357602E-02 Diamond 0.9744337E-03 Metallicity 0.7408580E+00 Ellipticity -0.2316071E+01 Gb(Abramov) 0.5813558E-02 Vb(Abramov) -0.4269513E-02 Hb(Abramov) 0.1544044E-02 Ex_ueg -0.1171079E-02 Ec_ueg -0.2758159E-03 Delta_ex -0.1451762E-02 Delta_ec 0.6530599E-03 Delta_et -0.4174959E-02 Pxc 0.4245872E+01 Qxc -0.2223015E+01 3,+1 101 3 -1 -0.892737 0.172654 -1.998202 Rho 0.8209154E-02 |GRAD(Rho)| 0.1697285E-14 GRAD(Rho)x 0.1031939E-14 GRAD(Rho)y 0.1293277E-14 GRAD(Rho)z 0.3785647E-15 Laplacian 0.3130324E-01 (-1/4)Del**2(Rho)) -0.7825810E-02 Diamond 0.1653395E-02 Metallicity 0.7353958E+00 Ellipticity 0.1021185E+01 Gb(Abramov) 0.6176385E-02 Vb(Abramov) -0.4526959E-02 Hb(Abramov) 0.1649425E-02 Ex_ueg -0.1223065E-02 Ec_ueg -0.2875266E-03 Delta_ex -0.1829055E-02 Delta_ec 0.1182692E-02 Delta_et -0.7376041E-02 Pxc 0.4253745E+01 Qxc -0.1546519E+01 3,-1 102 3 -1 -0.350270 0.322862 0.366491 Rho 0.1839221E+00 |GRAD(Rho)| 0.2027728E-15 GRAD(Rho)x -0.1147075E-15 GRAD(Rho)y 0.1352719E-15 GRAD(Rho)z -0.9828798E-16 Laplacian 0.5542230E+00 (-1/4)Del**2(Rho)) -0.1385557E+00 Diamond 0.1601197E+01 Metallicity 0.7395803E+01 Ellipticity 0.1342950E-01 Gb(Abramov) 0.2631590E+00 Vb(Abramov) -0.3877623E+00 Hb(Abramov) -0.1246033E+00 Ex_ueg -0.7724975E-01 Ec_ueg -0.1064935E-01 Delta_ex -0.6388270E-01 Delta_ec 0.1560145E-01 Delta_et -0.2197859E+00 Pxc 0.7253942E+01 Qxc -0.4094665E+01 3,-1 103 3 -1 0.696601 2.764999 -1.999060 Rho 0.6461564E-01 |GRAD(Rho)| 0.1703748E-15 GRAD(Rho)x 0.1630521E-15 GRAD(Rho)y 0.1715072E-16 GRAD(Rho)z 0.4634033E-16 Laplacian 0.2532485E+00 (-1/4)Del**2(Rho)) -0.6331212E-01 Diamond 0.1815843E+00 Metallicity 0.2831147E+01 Ellipticity 0.1843551E-01 Gb(Abramov) 0.7208240E-01 Vb(Abramov) -0.8085267E-01 Hb(Abramov) -0.8770276E-02 Ex_ueg -0.1914999E-01 Ec_ueg -0.3237421E-02 Delta_ex -0.2223871E-01 Delta_ec 0.7512242E-02 Delta_et -0.8456854E-01 Pxc 0.5915199E+01 Qxc -0.2960329E+01 3,-1 104 3 -1 0.703368 1.696463 2.906131 Rho 0.1847564E+00 |GRAD(Rho)| 0.2240039E-15 GRAD(Rho)x 0.5431853E-16 GRAD(Rho)y 0.1308632E-15 GRAD(Rho)z -0.1734995E-15 Laplacian 0.7730664E+00 (-1/4)Del**2(Rho)) -0.1932666E+00 Diamond 0.1996551E+01 Metallicity 0.5342309E+01 Ellipticity 0.3141561E-01 Gb(Abramov) 0.3009260E+00 Vb(Abramov) -0.4085855E+00 Hb(Abramov) -0.1076594E+00 Ex_ueg -0.7771732E-01 Ec_ueg -0.1070444E-01 Delta_ex -0.8732735E-01 Delta_ec 0.1838255E-01 Delta_et -0.2502577E+00 Pxc 0.7260287E+01 Qxc -0.4750556E+01 3,-1 105 3 -1 0.775086 1.638538 -2.974977 Rho 0.1146572E+00 |GRAD(Rho)| 0.2553842E-15 GRAD(Rho)x 0.2532290E-15 GRAD(Rho)y -0.2703729E-16 GRAD(Rho)z -0.1910906E-16 Laplacian 0.4511406E+00 (-1/4)Del**2(Rho)) -0.1127852E+00 Diamond 0.6755450E+00 Metallicity 0.4133360E+01 Ellipticity 0.2037540E-01 Gb(Abramov) 0.1528870E+00 Vb(Abramov) -0.1929889E+00 Hb(Abramov) -0.4010189E-01 Ex_ueg -0.4113896E-01 Ec_ueg -0.6221182E-02 Delta_ex -0.4559939E-01 Delta_ec 0.1255281E-01 Delta_et -0.1605741E+00 Pxc 0.6612725E+01 Qxc -0.3632605E+01 3,-1 106 3 -1 0.602697 2.751612 1.975925 Rho 0.1399061E+00 |GRAD(Rho)| 0.2345472E-13 GRAD(Rho)x 0.2037547E-13 GRAD(Rho)y -0.9879210E-14 GRAD(Rho)z 0.6112745E-14 Laplacian 0.5861026E+00 (-1/4)Del**2(Rho)) -0.1465256E+00 Diamond 0.1103951E+01 Metallicity 0.4433029E+01 Ellipticity 0.1853618E-01 Gb(Abramov) 0.2059425E+00 Vb(Abramov) -0.2653593E+00 Hb(Abramov) -0.5941685E-01 Ex_ueg -0.5364145E-01 Ec_ueg -0.7800523E-02 Delta_ex -0.6200448E-01 Delta_ec 0.1535333E-01 Delta_et -0.2027987E+00 Pxc 0.6876648E+01 Qxc -0.4038505E+01 3,-1 107 3 -1 1.712329 2.944278 0.681783 Rho 0.1563160E+00 |GRAD(Rho)| 0.6768960E-15 GRAD(Rho)x -0.4463389E-15 GRAD(Rho)y 0.1589847E-15 GRAD(Rho)z 0.4834186E-15 Laplacian 0.6554798E+00 (-1/4)Del**2(Rho)) -0.1638700E+00 Diamond 0.1405853E+01 Metallicity 0.4768619E+01 Ellipticity 0.1791563E-01 Gb(Abramov) 0.2394856E+00 Vb(Abramov) -0.3151011E+00 Hb(Abramov) -0.7561559E-01 Ex_ueg -0.6219032E-01 Ec_ueg -0.8849044E-02 Delta_ex -0.7120653E-01 Delta_ec 0.1662992E-01 Delta_et -0.2230328E+00 Pxc 0.7027914E+01 Qxc -0.4281831E+01 3,-1 108 3 -1 1.622013 1.839771 -0.453779 Rho 0.3744892E-01 |GRAD(Rho)| 0.3606326E-16 GRAD(Rho)x -0.2894979E-16 GRAD(Rho)y 0.1893330E-16 GRAD(Rho)z 0.1019796E-16 Laplacian 0.1426432E+00 (-1/4)Del**2(Rho)) -0.3566081E-01 Diamond 0.4650552E-01 Metallicity 0.2025011E+01 Ellipticity 0.1370172E+00 Gb(Abramov) 0.3580946E-01 Vb(Abramov) -0.3595812E-01 Hb(Abramov) -0.1486547E-03 Ex_ueg -0.9253459E-02 Ec_ueg -0.1733856E-02 Delta_ex -0.1077940E-01 Delta_ec 0.3997702E-02 Delta_et -0.3900893E-01 Pxc 0.5336924E+01 Qxc -0.2696399E+01 3,-1 109 3 -1 -0.678391 1.496640 -2.983213 Rho 0.2452116E+00 |GRAD(Rho)| 0.9331908E-15 GRAD(Rho)x 0.1373684E-15 GRAD(Rho)y 0.8264873E-15 GRAD(Rho)z 0.4109668E-15 Laplacian 0.9327160E+00 (-1/4)Del**2(Rho)) -0.2331790E+00 Diamond 0.3346255E+01 Metallicity 0.7097392E+01 Ellipticity 0.2031071E-01 Gb(Abramov) 0.4312798E+00 Vb(Abramov) -0.6293806E+00 Hb(Abramov) -0.1981008E+00 Ex_ueg -0.1133548E+00 Ec_ueg -0.1480012E-01 Delta_ex -0.1131246E+00 Delta_ec 0.2011361E-01 Delta_et -0.2771641E+00 Pxc 0.7659043E+01 Qxc -0.5624282E+01 3,-1 110 3 +1 -0.961984 1.283213 2.143038 Rho 0.3005599E-01 |GRAD(Rho)| 0.4006230E-13 GRAD(Rho)x 0.1745858E-13 GRAD(Rho)y 0.2592085E-13 GRAD(Rho)z 0.2506582E-13 Laplacian 0.1201692E+00 (-1/4)Del**2(Rho)) -0.3004229E-01 Diamond 0.1967500E-01 Metallicity 0.1666116E+01 Ellipticity -0.3954527E+01 Gb(Abramov) 0.2837052E-01 Vb(Abramov) -0.2669875E-01 Hb(Abramov) 0.1671774E-02 Ex_ueg -0.6901760E-02 Ec_ueg -0.1346496E-02 Delta_ex -0.7803621E-02 Delta_ec 0.1951011E-02 Delta_et -0.1801046E-01 Pxc 0.5125720E+01 Qxc -0.3999783E+01 3,+1 111 3 -1 0.402771 1.511930 -1.696814 Rho 0.5486856E-01 |GRAD(Rho)| 0.3279667E-15 GRAD(Rho)x 0.1283196E-15 GRAD(Rho)y -0.2049396E-15 GRAD(Rho)z 0.2215762E-15 Laplacian 0.2058297E+00 (-1/4)Del**2(Rho)) -0.5145743E-01 Diamond 0.1170868E+00 Metallicity 0.2652432E+01 Ellipticity 0.2087329E-01 Gb(Abramov) 0.5705285E-01 Vb(Abramov) -0.6264826E-01 Hb(Abramov) -0.5595416E-02 Ex_ueg -0.1539867E-01 Ec_ueg -0.2685706E-02 Delta_ex -0.1729517E-01 Delta_ec 0.6040032E-02 Delta_et -0.6521052E-01 Pxc 0.5733564E+01 Qxc -0.2863424E+01 3,-1 112 3 -1 0.139157 2.987874 3.433855 Rho 0.2545445E+00 |GRAD(Rho)| 0.5941254E-15 GRAD(Rho)x 0.9947555E-17 GRAD(Rho)y 0.5694230E-15 GRAD(Rho)z 0.1692440E-15 Laplacian 0.9203729E+00 (-1/4)Del**2(Rho)) -0.2300932E+00 Diamond 0.3480193E+01 Metallicity 0.7654592E+01 Ellipticity 0.1916707E-02 Gb(Abramov) 0.4469405E+00 Vb(Abramov) -0.6637877E+00 Hb(Abramov) -0.2168472E+00 Ex_ueg -0.1191434E+00 Ec_ueg -0.1545032E-01 Delta_ex -0.1128594E+00 Delta_ec 0.1985346E-01 Delta_et -0.2748462E+00 Pxc 0.7711386E+01 Qxc -0.5684622E+01 3,-1 113 3 -1 1.861574 3.092367 -0.814199 Rho 0.2020491E+00 |GRAD(Rho)| 0.6581614E-14 GRAD(Rho)x 0.3513791E-14 GRAD(Rho)y -0.1364794E-14 GRAD(Rho)z 0.5395207E-14 Laplacian 0.7700743E+00 (-1/4)Del**2(Rho)) -0.1925186E+00 Diamond 0.2221284E+01 Metallicity 0.6225520E+01 Ellipticity 0.5804675E-01 Gb(Abramov) 0.3281004E+00 Vb(Abramov) -0.4636822E+00 Hb(Abramov) -0.1355818E+00 Ex_ueg -0.8756444E-01 Ec_ueg -0.1185526E-01 Delta_ex -0.8903778E-01 Delta_ec 0.1795290E-01 Delta_et -0.2465938E+00 Pxc 0.7386124E+01 Qxc -0.4959520E+01 3,-1 114 3 -1 3.129942 -0.812675 1.853280 Rho 0.2031113E+00 |GRAD(Rho)| 0.4024834E-15 GRAD(Rho)x -0.1215662E-15 GRAD(Rho)y 0.3824523E-15 GRAD(Rho)z 0.3073713E-16 Laplacian 0.7636659E+00 (-1/4)Del**2(Rho)) -0.1909165E+00 Diamond 0.2223382E+01 Metallicity 0.6332863E+01 Ellipticity 0.5309320E-01 Gb(Abramov) 0.3287856E+00 Vb(Abramov) -0.4666548E+00 Hb(Abramov) -0.1378692E+00 Ex_ueg -0.8817876E-01 Ec_ueg -0.1192650E-01 Delta_ex -0.8845959E-01 Delta_ec 0.1785685E-01 Delta_et -0.2456541E+00 Pxc 0.7393516E+01 Qxc -0.4953817E+01 3,-1 115 3 -1 3.510563 0.160406 -2.970249 Rho 0.2537194E+00 |GRAD(Rho)| 0.7886600E-15 GRAD(Rho)x -0.4276093E-15 GRAD(Rho)y 0.2207436E-15 GRAD(Rho)z 0.6248257E-15 Laplacian 0.9196128E+00 (-1/4)Del**2(Rho)) -0.2299032E+00 Diamond 0.3459386E+01 Metallicity 0.7619578E+01 Ellipticity 0.6421089E-02 Gb(Abramov) 0.4452297E+00 Vb(Abramov) -0.6605562E+00 Hb(Abramov) -0.2153265E+00 Ex_ueg -0.1186287E+00 Ec_ueg -0.1539265E-01 Delta_ex -0.1126484E+00 Delta_ec 0.1981829E-01 Delta_et -0.2741622E+00 Pxc 0.7706845E+01 Qxc -0.5684062E+01 3,-1 116 3 -1 3.523971 0.116474 2.986328 Rho 0.2511462E+00 |GRAD(Rho)| 0.9660248E-15 GRAD(Rho)x -0.5156466E-15 GRAD(Rho)y -0.4270401E-15 GRAD(Rho)z -0.6963831E-15 Laplacian 0.9031450E+00 (-1/4)Del**2(Rho)) -0.2257863E+00 Diamond 0.3365514E+01 Metallicity 0.7627812E+01 Ellipticity 0.9906181E-02 Gb(Abramov) 0.4375667E+00 Vb(Abramov) -0.6493471E+00 Hb(Abramov) -0.2117804E+00 Ex_ueg -0.1170273E+00 Ec_ueg -0.1521302E-01 Delta_ex -0.1103827E+00 Delta_ec 0.1960929E-01 Delta_et -0.2716280E+00 Pxc 0.7692576E+01 Qxc -0.5629102E+01 3,-1 117 3 -1 -2.880256 2.125046 0.865100 Rho 0.1588782E+00 |GRAD(Rho)| 0.3082993E-12 GRAD(Rho)x 0.1338778E-12 GRAD(Rho)y 0.2340583E-12 GRAD(Rho)z -0.1494721E-12 Laplacian 0.6179864E+00 (-1/4)Del**2(Rho)) -0.1544966E+00 Diamond 0.1339528E+01 Metallicity 0.5196866E+01 Ellipticity 0.4797781E-01 Gb(Abramov) 0.2368141E+00 Vb(Abramov) -0.3191316E+00 Hb(Abramov) -0.8231749E-01 Ex_ueg -0.6355322E-01 Ec_ueg -0.9014249E-02 Delta_ex -0.6729244E-01 Delta_ec 0.1541646E-01 Delta_et -0.2067142E+00 Pxc 0.7050307E+01 Qxc -0.4364974E+01 3,-1 118 3 -1 0.849952 -2.873385 2.175594 Rho 0.1808922E+00 |GRAD(Rho)| 0.7480807E-16 GRAD(Rho)x 0.6139295E-16 GRAD(Rho)y -0.2049142E-16 GRAD(Rho)z 0.3751340E-16 Laplacian 0.6997880E+00 (-1/4)Del**2(Rho)) -0.1749470E+00 Diamond 0.1782988E+01 Metallicity 0.5697442E+01 Ellipticity 0.5595322E-01 Gb(Abramov) 0.2827564E+00 Vb(Abramov) -0.3905658E+00 Hb(Abramov) -0.1078094E+00 Ex_ueg -0.7555763E-01 Ec_ueg -0.1044960E-01 Delta_ex -0.7879147E-01 Delta_ec 0.1702482E-01 Delta_et -0.2321760E+00 Pxc 0.7230675E+01 Qxc -0.4628035E+01 3,-1 119 3 -1 2.941742 0.691297 1.713964 Rho 0.1736275E+00 |GRAD(Rho)| 0.6504325E-16 GRAD(Rho)x -0.2870425E-16 GRAD(Rho)y 0.1151965E-16 GRAD(Rho)z 0.5721877E-16 Laplacian 0.7245994E+00 (-1/4)Del**2(Rho)) -0.1811498E+00 Diamond 0.1747820E+01 Metallicity 0.5139012E+01 Ellipticity 0.2186607E-01 Gb(Abramov) 0.2759218E+00 Vb(Abramov) -0.3706937E+00 Hb(Abramov) -0.9477191E-01 Ex_ueg -0.7153906E-01 Ec_ueg -0.9972804E-02 Delta_ex -0.8067079E-01 Delta_ec 0.1767617E-01 Delta_et -0.2395735E+00 Pxc 0.7173415E+01 Qxc -0.4563817E+01 3,-1 120 3 -1 2.876971 -3.230611 -0.136339 Rho 0.2458377E+00 |GRAD(Rho)| 0.2794817E-15 GRAD(Rho)x -0.2301761E-15 GRAD(Rho)y 0.1585104E-15 GRAD(Rho)z 0.1849920E-17 Laplacian 0.9037041E+00 (-1/4)Del**2(Rho)) -0.2259260E+00 Diamond 0.3276337E+01 Metallicity 0.7356441E+01 Ellipticity 0.2824756E-01 Gb(Abramov) 0.4276193E+00 Vb(Abramov) -0.6293125E+00 Hb(Abramov) -0.2016932E+00 Ex_ueg -0.1137408E+00 Ec_ueg -0.1484359E-01 Delta_ex -0.1098041E+00 Delta_ec 0.1969566E-01 Delta_et -0.2724503E+00 Pxc 0.7662622E+01 Qxc -0.5575039E+01 3,-1 121 3 -1 2.794496 -2.008716 0.705627 Rho 0.6381720E-01 |GRAD(Rho)| 0.9349747E-14 GRAD(Rho)x 0.1673097E-14 GRAD(Rho)y -0.2049003E-14 GRAD(Rho)z 0.8967726E-14 Laplacian 0.2502476E+00 (-1/4)Del**2(Rho)) -0.6256190E-01 Diamond 0.1763554E+00 Metallicity 0.2806335E+01 Ellipticity 0.1737138E-01 Gb(Abramov) 0.7096954E-01 Vb(Abramov) -0.7937718E-01 Hb(Abramov) -0.8407641E-02 Ex_ueg -0.1883513E-01 Ec_ueg -0.3191785E-02 Delta_ex -0.2190307E-01 Delta_ec 0.7420088E-02 Delta_et -0.8327022E-01 Pxc 0.5901129E+01 Qxc -0.2951861E+01 3,-1 122 3 -1 -0.379003 -0.409554 -0.395037 Rho 0.2362982E+00 |GRAD(Rho)| 0.2574058E-11 GRAD(Rho)x 0.1661443E-11 GRAD(Rho)y 0.1742081E-11 GRAD(Rho)z -0.9113361E-12 Laplacian 0.1142540E+01 (-1/4)Del**2(Rho)) -0.2856351E+00 Diamond 0.4052004E+01 Metallicity 0.5447230E+01 Ellipticity 0.2547854E-02 Gb(Abramov) 0.4497434E+00 Vb(Abramov) -0.6138518E+00 Hb(Abramov) -0.1641083E+00 Ex_ueg -0.1078944E+00 Ec_ueg -0.1418360E-01 Delta_ex -0.1379510E+00 Delta_ec 0.2619085E-01 Delta_et -0.3662003E+00 Pxc 0.7606987E+01 Qxc -0.5267144E+01 3,-1 123 3 -1 1.515063 -3.013065 -0.648187 Rho 0.2457012E+00 |GRAD(Rho)| 0.4775463E-13 GRAD(Rho)x 0.3293275E-13 GRAD(Rho)y 0.1921640E-13 GRAD(Rho)z 0.2875185E-13 Laplacian 0.9335174E+00 (-1/4)Del**2(Rho)) -0.2333794E+00 Diamond 0.3356598E+01 Metallicity 0.7114911E+01 Ellipticity 0.2135560E-01 Gb(Abramov) 0.4323318E+00 Vb(Abramov) -0.6312842E+00 Hb(Abramov) -0.1989524E+00 Ex_ueg -0.1136566E+00 Ec_ueg -0.1483411E-01 Delta_ex -0.1132781E+00 Delta_ec 0.2011336E-01 Delta_et -0.2771466E+00 Pxc 0.7661843E+01 Qxc -0.5631983E+01 3,-1 124 3 -1 1.665761 -2.987766 0.802335 Rho 0.1126028E+00 |GRAD(Rho)| 0.1501988E-15 GRAD(Rho)x 0.1341836E-15 GRAD(Rho)y -0.5307170E-16 GRAD(Rho)z 0.4168757E-16 Laplacian 0.4441020E+00 (-1/4)Del**2(Rho)) -0.1110255E+00 Diamond 0.6509553E+00 Metallicity 0.4074230E+01 Ellipticity 0.2090231E-01 Gb(Abramov) 0.1494076E+00 Vb(Abramov) -0.1877897E+00 Hb(Abramov) -0.3838207E-01 Ex_ueg -0.4015909E-01 Ec_ueg -0.6094612E-02 Delta_ex -0.4470133E-01 Delta_ec 0.1241461E-01 Delta_et -0.1582806E+00 Pxc 0.6589277E+01 Qxc -0.3600702E+01 3,-1 125 3 -1 1.128269 -1.812478 3.250295 Rho 0.2011132E+00 |GRAD(Rho)| 0.6274845E-12 GRAD(Rho)x -0.4659223E-12 GRAD(Rho)y -0.3658714E-12 GRAD(Rho)z -0.2068606E-12 Laplacian 0.7541180E+00 (-1/4)Del**2(Rho)) -0.1885295E+00 Diamond 0.2192649E+01 Metallicity 0.6308237E+01 Ellipticity 0.5544782E-01 Gb(Abramov) 0.3239012E+00 Vb(Abramov) -0.4592728E+00 Hb(Abramov) -0.1353716E+00 Ex_ueg -0.8702401E-01 Ec_ueg -0.1179254E-01 Delta_ex -0.8728820E-01 Delta_ec 0.1795819E-01 Delta_et -0.2478152E+00 Pxc 0.7379579E+01 Qxc -0.4860635E+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 54 57 125 118 56 120 111 109 79 78 105 103 80 112 104 106 77 76 95 65 123 121 124 87 108 67 107 68 113 72 50 51 117 52 88 90 73 45 89 43 63 116 119 85 114 66 84 98 115 99 86 92 70 101 55 122 91 102 71 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.521835 1.882109 1.808211 1.848262 1.720768 1.735044 2.345189 1.735052 1.983674 1.734868 2.024939 2.268241 2.468474 1.721855 1.830260 1.938793 1.919250 2.105498 2.326606 1.980272 1.734266 2.272659 2.031696 1.725256 2.502682 2.015016 1.892913 2.071559 1.810078 1.712759 2.558351 1.862985 1.874077 1.808870 2.340149 1.906381 1.953780 1.997905 1.976842 1.712641 2.518141 1.726989 1.853211 2.057070 1.808451 2.096136 2.508267 1.859786 1.722495 1.818828 1.852929 1.607716 2.945379 3.050905 3.061910 1.484092 1.605828 1.600123 0.980121 2.523026 1.882267 1.808560 1.848751 1.720779 1.735058 2.346225 1.735060 1.983917 1.734882 2.025816 2.268820 2.469444 1.721861 1.830699 1.939136 1.919827 2.106460 2.327584 1.980509 1.734274 2.273278 2.032586 1.725264 2.503590 2.015323 1.893370 2.072426 1.810553 1.712782 2.559369 1.863192 1.874649 1.809159 2.341560 1.907335 1.954016 1.998786 1.977638 1.712659 2.518963 1.726999 1.853584 2.057340 1.808883 2.097045 2.509361 1.859931 1.722505 1.819233 1.853412 1.607753 2.950891 3.095389 3.110300 1.484092 1.605874 1.600169 0.980371 29 23 24 22 22 21 27 23 23 21 24 27 29 22 23 25 23 25 27 25 21 27 24 20 29 25 27 25 22 23 29 26 23 26 27 23 24 23 26 21 29 20 22 24 22 27 29 22 21 27 22 23 33 33 33 20 21 23 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 W O W W W W Mo O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H 2.5596 -0.7493 2.3844 2.5118 2.3933 2.4874 2.4369 -0.7347 -0.6504 2.5437 2.4766 2.5587 -1.0743 -0.8221 -1.0742 -1.0749 -0.6907 -0.9974 -0.7413 -0.9583 -0.7203 -0.9320 -0.7161 -0.9891 -0.9587 -0.7483 -0.9591 -0.7166 -0.9093 -0.7314 -0.9236 -0.9178 -0.9132 -0.9657 -0.9572 2.1176 -0.6874 -0.8751 -0.9604 -0.9059 -0.7246 0.3094 2.0675 1.9708 2.1306 2.0884 2.1304 2.0967 1.9145 1.9746 1.9904 2.1043 2.0981 2.0653 1.8964 1.9200 1.8962 1.8947 1.8876 1.9290 1.9737 1.9361 1.9775 1.9411 1.9703 1.9298 1.9362 1.9710 1.9354 1.9703 1.9553 1.9780 1.9542 1.9535 1.9564 1.9483 1.9484 2.5609 1.9817 1.9641 1.9485 1.9552 1.9791 0.5904 6.0793 4.7419 6.1028 6.0878 6.1001 6.0851 6.0671 4.7217 4.6233 6.1028 6.0852 6.0800 5.1396 4.8580 5.1396 5.1424 4.7696 5.0387 4.7296 4.9908 4.7037 4.9581 4.7083 5.0304 4.9954 4.7406 4.9914 4.7088 4.9213 4.7141 4.9306 4.9314 4.9176 4.9816 4.9761 7.4993 4.6645 4.8754 4.9758 4.9182 4.7059 0.1003 3.2665 0.0367 3.3548 3.2833 3.3488 3.3022 3.5815 0.0384 0.0367 3.2203 3.3118 3.2686 0.0383 0.0441 0.0384 0.0378 0.0335 0.0297 0.0380 0.0314 0.0391 0.0328 0.0374 0.0288 0.0271 0.0367 0.0323 0.0374 0.0327 0.0392 0.0387 0.0328 0.0391 0.0359 0.0326 0.8222 0.0413 0.0356 0.0361 0.0326 0.0396 0.0000 14.0272 0.0000 14.0273 14.0287 14.0274 14.0286 0.0000 0.0000 0.0000 14.0289 14.0283 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 W O W W W W Mo O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H 2.482398 -0.783443 2.480028 2.516013 2.482494 2.506886 3.138576 -0.758840 -0.918562 2.553662 2.494842 2.480903 -1.044970 -0.904195 -1.045131 -1.076348 -0.522930 -0.952050 -0.767162 -0.938755 -0.740858 -0.915816 -0.769017 -0.944697 -1.097315 -0.782364 -0.934613 -0.769005 -0.909468 -0.751435 -0.882700 -1.043884 -0.873613 -0.910281 -0.917708 1.971807 -0.698939 -1.032679 -0.907155 -0.905358 -0.742924 0.134605 1.960181 -0.665895 1.958750 1.958468 1.950754 1.948993 2.359037 -0.634609 -0.658577 1.975216 1.942827 1.957992 -0.791906 -0.806980 -0.794639 -0.841697 -0.692650 -0.704022 -0.642017 -0.708766 -0.607932 -0.696144 -0.656762 -0.688533 -0.842398 -0.660918 -0.696445 -0.658329 -0.755181 -0.618282 -0.719306 -0.828373 -0.713106 -0.725250 -0.728268 1.571825 -0.563214 -0.811775 -0.723169 -0.749390 -0.608904 0.409393 2.069951 -0.651075 2.039885 2.038213 2.027014 2.032766 2.404280 -0.608127 -0.624152 2.116298 2.024108 2.063554 -0.830598 -0.794512 -0.831206 -0.874911 -0.692297 -0.796353 -0.616508 -0.784924 -0.572387 -0.762746 -0.659144 -0.805871 -0.944251 -0.642386 -0.772594 -0.656117 -0.799244 -0.609762 -0.741687 -0.880162 -0.734786 -0.772952 -0.806763 1.570161 -0.552748 -0.815905 -0.770876 -0.791919 -0.600457 0.411187 -14.48768742 -5.99236767 0.44971244 15.68450822 18.27935959 17.73991902 -10.66624598 -11.43674468 6.74839738 -6.84261491 -314.0050 313.8110 -51.2721 -297.6076 -6.0256 -355.0994 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 Mar19-2024 06:06:31 Nodes: 1 Procs: 1 0 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Mar19-2024 06:06:32 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Mar19-2024 06:06:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Mar19-2024 06:06:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar19-2024 06:06:35 Nodes: 1 Procs: 1 Mar19-2024 06:06:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar19-2024 06:06:38 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.32176177 -12.78455584 -12.52191175 -12.95658327 -13.00184972 -13.01622017 -13.02471499 -13.03388886 -13.03923719 -13.04260408 -13.04470021 -13.04596705 -13.04660657 -13.04712250 -13.04775257 -13.04816465 -13.04868018 -13.04893681 -13.04914943 -13.04925853 -13.04934510 -13.04939181 -13.04946470 -13.04953177 -13.04956109 -13.04960388 -13.04960924 -13.04963200 -13.04964280 -13.04964742 -13.04965188 -13.04965720 -13.04966247 GEOMETRY CONVERGED