ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:14:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 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 Mar05-2024 10:14:20 Nodes: 1 Procs: 1 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:14:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.61 0.02 0.67 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar05-2024 10:14:20 Nodes: 1 Procs: 1 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 0 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:14:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.04 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 Mar05-2024 10:14:20 Nodes: 1 Procs: 1 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 0 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Mar05-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:14:24 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 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 Mar05-2024 10:14:20 Nodes: 1 Procs: 1 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 0 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Mar05-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 10:14:24 Nodes: 1 Procs: 1 Mar05-2024 10:14:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:14:25 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1387.526899999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Mar05-2024 10:14:23 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 10:14:24 1 1 Oxygen TZP 1s t21.Si ADF 2019 Mar05-2024 10:14:22 1 1 Silicon TZP 1s t21.H ADF 2019 Mar05-2024 10:14:21 1 1 Hydrogen TZP 1 1 -12.73600703 0.14735235 0.00100000 F 0.03321990 0.00066667 F 0.14735235 0.03321990 0.09744611 0.01000000 F 0.02280251 0.00666667 F Cartesian 1387.526899999999 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3.582054 2.799328 0.956891 Rho 0.3192980E+03 3,-3 38 3 -3 -1.214499 -2.377438 2.263034 Rho 0.3191546E+03 3,-3 39 3 -3 0.416106 3.124773 -2.135631 Rho 0.3191697E+03 3,-3 40 3 -3 0.789848 -4.027816 3.203359 Rho 0.3195194E+03 3,-3 41 3 -3 -0.035233 0.428875 0.724214 Rho 0.1943355E+04 3,-3 42 3 -3 -2.228894 4.000001 1.196746 Rho 0.4588363E+00 3,-3 43 3 -3 0.133445 0.578982 5.007193 Rho 0.4576919E+00 3,-3 44 3 -1 -3.209200 -1.321201 1.304159 Rho 0.2339146E+00 |GRAD(Rho)| 0.7357254E-14 GRAD(Rho)x -0.5288196E-14 GRAD(Rho)y -0.6257822E-15 GRAD(Rho)z 0.5076668E-14 Laplacian 0.8296956E+00 (-1/4)Del**2(Rho)) -0.2074239E+00 Diamond 0.2868823E+01 Metallicity 0.7375474E+01 Ellipticity 0.1998555E-01 Gb(Abramov) 0.3932575E+00 Vb(Abramov) -0.5790912E+00 Hb(Abramov) -0.1858336E+00 Ex_ueg -0.1064457E+00 Ec_ueg -0.1401946E-01 Delta_ex -0.9970566E-01 Delta_ec 0.1870139E-01 Delta_et -0.2597954E+00 Pxc 0.7592710E+01 Qxc -0.5331457E+01 3,-1 45 3 -1 -3.012055 0.973333 -2.696860 Rho 0.2346436E+00 |GRAD(Rho)| 0.2277010E-10 GRAD(Rho)x 0.1741721E-10 GRAD(Rho)y 0.1980356E-11 GRAD(Rho)z 0.1453260E-10 Laplacian 0.8521545E+00 (-1/4)Del**2(Rho)) -0.2130386E+00 Diamond 0.2926163E+01 Metallicity 0.7218427E+01 Ellipticity 0.4441069E-02 Gb(Abramov) 0.3983264E+00 Vb(Abramov) -0.5836142E+00 Hb(Abramov) -0.1852878E+00 Ex_ueg -0.1068882E+00 Ec_ueg -0.1406962E-01 Delta_ex -0.1023154E+00 Delta_ec 0.1888300E-01 Delta_et -0.2610540E+00 Pxc 0.7597093E+01 Qxc -0.5418385E+01 3,-1 46 3 -1 -2.529294 0.414176 -1.387072 Rho 0.1573258E+00 |GRAD(Rho)| 0.2715371E-11 GRAD(Rho)x 0.5631330E-12 GRAD(Rho)y 0.1746973E-11 GRAD(Rho)z -0.2001051E-11 Laplacian 0.6506242E+00 (-1/4)Del**2(Rho)) -0.1626560E+00 Diamond 0.1362943E+01 Metallicity 0.4856047E+01 Ellipticity 0.4014278E-01 Gb(Abramov) 0.2400816E+00 Vb(Abramov) -0.3175072E+00 Hb(Abramov) -0.7742556E-01 Ex_ueg -0.6272659E-01 Ec_ueg -0.8914108E-02 Delta_ex -0.7038642E-01 Delta_ec 0.1575699E-01 Delta_et -0.2097391E+00 Pxc 0.7036777E+01 Qxc -0.4466997E+01 3,-1 47 3 -1 -1.171936 -2.887149 -1.019336 Rho 0.7280460E-02 |GRAD(Rho)| 0.5838542E-16 GRAD(Rho)x 0.5156011E-16 GRAD(Rho)y 0.2359398E-16 GRAD(Rho)z -0.1391891E-16 Laplacian 0.2884629E-01 (-1/4)Del**2(Rho)) -0.7211571E-02 Diamond 0.1608600E-02 Metallicity 0.6533130E+00 Ellipticity 0.1564859E+00 Gb(Abramov) 0.5592950E-02 Vb(Abramov) -0.3974328E-02 Hb(Abramov) 0.1618622E-02 Ex_ueg -0.1042150E-02 Ec_ueg -0.2463328E-03 Delta_ex -0.1822644E-02 Delta_ec 0.1403667E-02 Delta_et -0.8341921E-02 Pxc 0.4230657E+01 Qxc -0.1298487E+01 3,-1 48 3 +1 -0.800653 -2.394476 -0.591437 Rho 0.5179476E-02 |GRAD(Rho)| 0.2269918E-14 GRAD(Rho)x -0.1328496E-14 GRAD(Rho)y -0.7794504E-15 GRAD(Rho)z -0.1667358E-14 Laplacian 0.2022846E-01 (-1/4)Del**2(Rho)) -0.5057115E-02 Diamond 0.3151422E-03 Metallicity 0.5281940E+00 Ellipticity -0.1407951E+01 Gb(Abramov) 0.3816599E-02 Vb(Abramov) -0.2576084E-02 Hb(Abramov) 0.1240515E-02 Ex_ueg -0.6618601E-03 Ec_ueg -0.1546446E-03 Delta_ex -0.8536095E-03 Delta_ec 0.3530740E-03 Delta_et -0.2052215E-02 Pxc 0.4279880E+01 Qxc -0.2417651E+01 3,+1 49 3 -1 -1.507011 0.917011 -2.648272 Rho 0.1767380E+00 |GRAD(Rho)| 0.1780913E-13 GRAD(Rho)x -0.1495427E-13 GRAD(Rho)y 0.2678962E-14 GRAD(Rho)z 0.9292914E-14 Laplacian 0.6545299E+00 (-1/4)Del**2(Rho)) -0.1636325E+00 Diamond 0.1623273E+01 Metallicity 0.5860035E+01 Ellipticity 0.5200169E-01 Gb(Abramov) 0.2689037E+00 Vb(Abramov) -0.3741748E+00 Hb(Abramov) -0.1052712E+00 Ex_ueg -0.7325292E-01 Ec_ueg -0.1017657E-01 Delta_ex -0.7327879E-01 Delta_ec 0.1604222E-01 Delta_et -0.2182878E+00 Pxc 0.7198191E+01 Qxc -0.4567871E+01 3,-1 50 3 +1 -0.653744 1.071621 -1.857841 Rho 0.2713036E-01 |GRAD(Rho)| 0.1132205E-13 GRAD(Rho)x -0.8114324E-14 GRAD(Rho)y 0.5325812E-15 GRAD(Rho)z -0.7878005E-14 Laplacian 0.1065067E+00 (-1/4)Del**2(Rho)) -0.2662668E-01 Diamond 0.1628393E-01 Metallicity 0.1584876E+01 Ellipticity -0.6746715E+01 Gb(Abramov) 0.2478445E-01 Vb(Abramov) -0.2294222E-01 Hb(Abramov) 0.1842227E-02 Ex_ueg -0.6020868E-02 Ec_ueg -0.1196561E-02 Delta_ex -0.6838353E-02 Delta_ec 0.1927934E-02 Delta_et -0.1733904E-01 Pxc 0.5031809E+01 Qxc -0.3546985E+01 3,+1 51 3 +1 -1.464970 0.301917 -0.125956 Rho 0.1230127E-01 |GRAD(Rho)| 0.2648975E-16 GRAD(Rho)x -0.2446676E-16 GRAD(Rho)y -0.8408338E-17 GRAD(Rho)z -0.5690709E-17 Laplacian 0.4983228E-01 (-1/4)Del**2(Rho)) -0.1245807E-01 Diamond 0.2030854E-02 Metallicity 0.9064678E+00 Ellipticity -0.1471400E+01 Gb(Abramov) 0.1018752E-01 Vb(Abramov) -0.7916970E-02 Hb(Abramov) 0.2270550E-02 Ex_ueg -0.2097257E-02 Ec_ueg -0.4734945E-03 Delta_ex -0.2455776E-02 Delta_ec 0.6293438E-03 Delta_et -0.4760954E-02 Pxc 0.4429317E+01 Qxc -0.3902121E+01 3,+1 52 3 +1 -1.271295 1.758856 0.909395 Rho 0.7038567E-02 |GRAD(Rho)| 0.3148073E-14 GRAD(Rho)x 0.1775576E-14 GRAD(Rho)y -0.1567832E-14 GRAD(Rho)z -0.2073546E-14 Laplacian 0.3035573E-01 (-1/4)Del**2(Rho)) -0.7588932E-02 Diamond 0.9713584E-03 Metallicity 0.5868309E+00 Ellipticity -0.2049404E+01 Gb(Abramov) 0.5801524E-02 Vb(Abramov) -0.4014117E-02 Hb(Abramov) 0.1787407E-02 Ex_ueg -0.9962402E-03 Ec_ueg -0.2356686E-03 Delta_ex -0.1526495E-02 Delta_ec 0.7979692E-03 Delta_et -0.4861020E-02 Pxc 0.4227292E+01 Qxc -0.1912975E+01 3,+1 53 3 -1 -1.301303 1.174724 -1.339354 Rho 0.3894912E-01 |GRAD(Rho)| 0.1412871E-15 GRAD(Rho)x -0.6903276E-16 GRAD(Rho)y 0.1231337E-15 GRAD(Rho)z -0.5883173E-17 Laplacian 0.1558489E+00 (-1/4)Del**2(Rho)) -0.3896223E-01 Diamond 0.5559180E-01 Metallicity 0.1978816E+01 Ellipticity 0.2513382E-01 Gb(Abramov) 0.3882467E-01 Vb(Abramov) -0.3868710E-01 Hb(Abramov) 0.1375644E-03 Ex_ueg -0.9750986E-02 Ec_ueg -0.1813809E-02 Delta_ex -0.1201333E-01 Delta_ec 0.4580390E-02 Delta_et -0.4518813E-01 Pxc 0.5375971E+01 Qxc -0.2622773E+01 3,-1 54 3 +3 1.438288 0.087406 -0.458149 Rho 0.5325472E-02 |GRAD(Rho)| 0.5061293E-17 GRAD(Rho)x -0.3554280E-18 GRAD(Rho)y -0.3095398E-17 GRAD(Rho)z 0.3988592E-17 Laplacian 0.2046686E-01 (-1/4)Del**2(Rho)) -0.5116715E-02 Diamond 0.1498874E-03 Metallicity 0.5467961E+00 Ellipticity -0.1998381E+00 Gb(Abramov) 0.3877443E-02 Vb(Abramov) -0.2638171E-02 Hb(Abramov) 0.1239272E-02 Ex_ueg -0.6868509E-03 Ec_ueg -0.1609459E-03 Delta_ex -0.7145569E-03 Delta_ec 0.8109780E-04 Delta_et -0.6749228E-03 Pxc 0.4267588E+01 Qxc -0.8811052E+01 3,+3 55 3 -1 -1.519734 1.750147 1.179206 Rho 0.7340980E-02 |GRAD(Rho)| 0.6673647E-17 GRAD(Rho)x 0.1646673E-17 GRAD(Rho)y -0.6170561E-17 GRAD(Rho)z -0.1936546E-17 Laplacian 0.3077095E-01 (-1/4)Del**2(Rho)) -0.7692737E-02 Diamond 0.1588256E-02 Metallicity 0.6209582E+00 Ellipticity 0.6818698E+00 Gb(Abramov) 0.5924636E-02 Vb(Abramov) -0.4156535E-02 Hb(Abramov) 0.1768101E-02 Ex_ueg -0.1053716E-02 Ec_ueg -0.2490052E-03 Delta_ex -0.1865316E-02 Delta_ec 0.1351413E-02 Delta_et -0.8087791E-02 Pxc 0.4231704E+01 Qxc -0.1380271E+01 3,-1 56 3 -1 -0.377802 -2.526985 2.176223 Rho 0.1815891E+00 |GRAD(Rho)| 0.1615416E-15 GRAD(Rho)x 0.1366095E-16 GRAD(Rho)y 0.1197162E-15 GRAD(Rho)z 0.1075969E-15 Laplacian 0.6797871E+00 (-1/4)Del**2(Rho)) -0.1699468E+00 Diamond 0.1727269E+01 Metallicity 0.5902777E+01 Ellipticity 0.7081626E-01 Gb(Abramov) 0.2804908E+00 Vb(Abramov) -0.3910349E+00 Hb(Abramov) -0.1105441E+00 Ex_ueg -0.7594595E-01 Ec_ueg -0.1049549E-01 Delta_ex -0.7651496E-01 Delta_ec 0.1634542E-01 Delta_et -0.2224723E+00 Pxc 0.7236057E+01 Qxc -0.4681126E+01 3,-1 57 3 +1 1.598083 -0.289677 0.453060 Rho 0.9506630E-02 |GRAD(Rho)| 0.8317369E-17 GRAD(Rho)x 0.2337902E-17 GRAD(Rho)y 0.6939471E-17 GRAD(Rho)z 0.3944182E-17 Laplacian 0.3687479E-01 (-1/4)Del**2(Rho)) -0.9218697E-02 Diamond 0.1085090E-02 Metallicity 0.7972501E+00 Ellipticity -0.1448227E+01 Gb(Abramov) 0.7370733E-02 Vb(Abramov) -0.5522768E-02 Hb(Abramov) 0.1847965E-02 Ex_ueg -0.1487375E-02 Ec_ueg -0.3457256E-03 Delta_ex -0.1709829E-02 Delta_ec 0.4863185E-03 Delta_et -0.3436032E-02 Pxc 0.4302184E+01 Qxc -0.3515863E+01 3,+1 58 3 +1 -0.875323 -1.595382 1.088938 Rho 0.2036394E-01 |GRAD(Rho)| 0.2257102E-16 GRAD(Rho)x 0.8321465E-17 GRAD(Rho)y 0.1714235E-16 GRAD(Rho)z -0.1209727E-16 Laplacian 0.7411398E-01 (-1/4)Del**2(Rho)) -0.1852850E-01 Diamond 0.5409485E-02 Metallicity 0.1411939E+01 Ellipticity -0.1777139E+01 Gb(Abramov) 0.1671251E-01 Vb(Abramov) -0.1489653E-01 Hb(Abramov) 0.1815982E-02 Ex_ueg -0.4107088E-02 Ec_ueg -0.8582549E-03 Delta_ex -0.4093983E-02 Delta_ec 0.7730583E-03 Delta_et -0.6660360E-02 Pxc 0.4785394E+01 Qxc -0.5295827E+01 3,+1 59 3 -1 0.375649 -1.898972 1.191640 Rho 0.4512023E-01 |GRAD(Rho)| 0.6449151E-12 GRAD(Rho)x -0.2926207E-12 GRAD(Rho)y 0.5542677E-12 GRAD(Rho)z 0.1519078E-12 Laplacian 0.1766838E+00 (-1/4)Del**2(Rho)) -0.4417094E-01 Diamond 0.7647012E-01 Metallicity 0.2230328E+01 Ellipticity 0.4704166E-01 Gb(Abramov) 0.4586658E-01 Vb(Abramov) -0.4756221E-01 Hb(Abramov) -0.1695634E-02 Ex_ueg -0.1186352E-01 Ec_ueg -0.2146969E-02 Delta_ex -0.1410299E-01 Delta_ec 0.5142673E-02 Delta_et -0.5275716E-01 Pxc 0.5525706E+01 Qxc -0.2742346E+01 3,-1 60 3 -1 -1.078180 -1.129014 0.606635 Rho 0.2790810E-01 |GRAD(Rho)| 0.4840432E-15 GRAD(Rho)x -0.3452792E-16 GRAD(Rho)y 0.4262283E-15 GRAD(Rho)z 0.2267930E-15 Laplacian 0.1022069E+00 (-1/4)Del**2(Rho)) -0.2555172E-01 Diamond 0.1829297E-01 Metallicity 0.1731212E+01 Ellipticity 0.1793700E+01 Gb(Abramov) 0.2440705E-01 Vb(Abramov) -0.2326238E-01 Hb(Abramov) 0.1144668E-02 Ex_ueg -0.6252093E-02 Ec_ueg -0.1236218E-02 Delta_ex -0.6803781E-02 Delta_ec 0.2192834E-02 Delta_et -0.1981124E-01 Pxc 0.5057434E+01 Qxc -0.3102734E+01 3,-1 61 3 +1 0.513315 -0.100062 -0.911967 Rho 0.1001009E-01 |GRAD(Rho)| 0.4824505E-16 GRAD(Rho)x 0.7325914E-17 GRAD(Rho)y 0.2575327E-16 GRAD(Rho)z -0.4013334E-16 Laplacian 0.4017177E-01 (-1/4)Del**2(Rho)) -0.1004294E-01 Diamond 0.1218101E-02 Metallicity 0.7975457E+00 Ellipticity -0.1388448E+01 Gb(Abramov) 0.8030245E-02 Vb(Abramov) -0.6017549E-02 Hb(Abramov) 0.2012696E-02 Ex_ueg -0.1593318E-02 Ec_ueg -0.3685052E-03 Delta_ex -0.1869198E-02 Delta_ec 0.4966920E-03 Delta_et -0.3582157E-02 Pxc 0.4323733E+01 Qxc -0.3763294E+01 3,+1 62 3 +1 -1.271817 2.091863 -1.159660 Rho 0.2459160E-01 |GRAD(Rho)| 0.2974179E-16 GRAD(Rho)x -0.7427727E-17 GRAD(Rho)y 0.2247352E-16 GRAD(Rho)z -0.1800955E-16 Laplacian 0.9228132E-01 (-1/4)Del**2(Rho)) -0.2307033E-01 Diamond 0.1176090E-01 Metallicity 0.1552902E+01 Ellipticity -0.4246304E+01 Gb(Abramov) 0.2135121E-01 Vb(Abramov) -0.1963210E-01 Hb(Abramov) 0.1719116E-02 Ex_ueg -0.5281624E-02 Ec_ueg -0.1068174E-02 Delta_ex -0.5710010E-02 Delta_ec 0.1558431E-02 Delta_et -0.1370301E-01 Pxc 0.4944535E+01 Qxc -0.3663948E+01 3,+1 63 3 +1 0.676243 -2.270416 0.619411 Rho 0.3129028E-01 |GRAD(Rho)| 0.3422656E-16 GRAD(Rho)x 0.3236788E-16 GRAD(Rho)y -0.1027347E-16 GRAD(Rho)z 0.4270060E-17 Laplacian 0.1278145E+00 (-1/4)Del**2(Rho)) -0.3195364E-01 Diamond 0.2196238E-01 Metallicity 0.1675130E+01 Ellipticity -0.3826998E+01 Gb(Abramov) 0.3022351E-01 Vb(Abramov) -0.2849338E-01 Hb(Abramov) 0.1730128E-02 Ex_ueg -0.7282228E-02 Ec_ueg -0.1410351E-02 Delta_ex -0.8378686E-02 Delta_ec 0.2052211E-02 Delta_et -0.1912302E-01 Pxc 0.5163414E+01 Qxc -0.4082761E+01 3,+1 64 3 +1 0.944167 -0.567883 1.723297 Rho 0.9836357E-02 |GRAD(Rho)| 0.3117135E-13 GRAD(Rho)x -0.1490863E-13 GRAD(Rho)y -0.1412015E-13 GRAD(Rho)z -0.2345224E-13 Laplacian 0.3729253E-01 (-1/4)Del**2(Rho)) -0.9323132E-02 Diamond 0.1173910E-02 Metallicity 0.8344145E+00 Ellipticity -0.1515565E+01 Gb(Abramov) 0.7511980E-02 Vb(Abramov) -0.5700829E-02 Hb(Abramov) 0.1811151E-02 Ex_ueg -0.1556554E-02 Ec_ueg -0.3606322E-03 Delta_ex -0.1753620E-02 Delta_ec 0.5080946E-03 Delta_et -0.3607209E-02 Pxc 0.4316180E+01 Qxc -0.3451366E+01 3,+1 65 3 -1 2.222706 -1.084981 1.402457 Rho 0.5856116E-02 |GRAD(Rho)| 0.1330901E-14 GRAD(Rho)x 0.2224532E-15 GRAD(Rho)y 0.1298461E-14 GRAD(Rho)z 0.1892382E-15 Laplacian 0.2329718E-01 (-1/4)Del**2(Rho)) -0.5824294E-02 Diamond 0.7679244E-03 Metallicity 0.5627636E+00 Ellipticity 0.1781278E+01 Gb(Abramov) 0.4429146E-02 Vb(Abramov) -0.3033998E-02 Hb(Abramov) 0.1395148E-02 Ex_ueg -0.7795870E-03 Ec_ueg -0.1839390E-03 Delta_ex -0.1266778E-02 Delta_ec 0.8624581E-03 Delta_et -0.4860151E-02 Pxc 0.4238292E+01 Qxc -0.1468800E+01 3,-1 66 3 -1 1.111245 0.588638 3.795605 Rho 0.1418914E+00 |GRAD(Rho)| 0.1638574E-15 GRAD(Rho)x 0.1170396E-15 GRAD(Rho)y -0.8488964E-17 GRAD(Rho)z 0.1143630E-15 Laplacian 0.5415563E+00 (-1/4)Del**2(Rho)) -0.1353891E+00 Diamond 0.1042679E+01 Metallicity 0.4911675E+01 Ellipticity 0.1572183E+00 Gb(Abramov) 0.2010906E+00 Vb(Abramov) -0.2667921E+00 Hb(Abramov) -0.6570150E-01 Ex_ueg -0.5465876E-01 Ec_ueg -0.7926484E-02 Delta_ex -0.5754438E-01 Delta_ec 0.1423801E-01 Delta_et -0.1886820E+00 Pxc 0.6895714E+01 Qxc -0.4041602E+01 3,-1 67 3 -1 1.173641 0.241166 -2.266738 Rho 0.1526821E+00 |GRAD(Rho)| 0.3648141E-11 GRAD(Rho)x 0.2699533E-12 GRAD(Rho)y -0.3614216E-11 GRAD(Rho)z 0.4165273E-12 Laplacian 0.6519013E+00 (-1/4)Del**2(Rho)) -0.1629753E+00 Diamond 0.1330403E+01 Metallicity 0.4610465E+01 Ellipticity 0.1589427E-01 Gb(Abramov) 0.2338822E+00 Vb(Abramov) -0.3047891E+00 Hb(Abramov) -0.7090689E-01 Ex_ueg -0.6027017E-01 Ec_ueg -0.8615426E-02 Delta_ex -0.7012829E-01 Delta_ec 0.1613569E-01 Delta_et -0.2145373E+00 Pxc 0.6995612E+01 Qxc -0.4346159E+01 3,-1 68 3 +1 1.302888 1.152397 -0.228378 Rho 0.9772827E-02 |GRAD(Rho)| 0.1051847E-15 GRAD(Rho)x 0.6675965E-16 GRAD(Rho)y 0.1317906E-16 GRAD(Rho)z -0.8020776E-16 Laplacian 0.3784083E-01 (-1/4)Del**2(Rho)) -0.9460209E-02 Diamond 0.1119091E-02 Metallicity 0.8134912E+00 Ellipticity -0.1423645E+01 Gb(Abramov) 0.7589438E-02 Vb(Abramov) -0.5718668E-02 Hb(Abramov) 0.1870770E-02 Ex_ueg -0.1543164E-02 Ec_ueg -0.3577565E-03 Delta_ex -0.1753039E-02 Delta_ec 0.4737889E-03 Delta_et -0.3391710E-02 Pxc 0.4313447E+01 Qxc -0.3700042E+01 3,+1 69 3 +1 -0.053269 0.540229 2.548361 Rho 0.7073540E-02 |GRAD(Rho)| 0.9239161E-17 GRAD(Rho)x -0.1871943E-17 GRAD(Rho)y -0.1488660E-18 GRAD(Rho)z 0.9046312E-17 Laplacian 0.3062211E-01 (-1/4)Del**2(Rho)) -0.7655528E-02 Diamond 0.8730240E-03 Metallicity 0.5865514E+00 Ellipticity -0.1672021E+01 Gb(Abramov) 0.5852078E-02 Vb(Abramov) -0.4048629E-02 Hb(Abramov) 0.1803449E-02 Ex_ueg -0.1002846E-02 Ec_ueg -0.2372088E-03 Delta_ex -0.1475206E-02 Delta_ec 0.6865556E-03 Delta_et -0.4242580E-02 Pxc 0.4227692E+01 Qxc -0.2148706E+01 3,+1 70 3 -1 0.514556 0.702232 1.018941 Rho 0.1409490E+00 |GRAD(Rho)| 0.3811044E-15 GRAD(Rho)x -0.1876516E-15 GRAD(Rho)y -0.1778097E-15 GRAD(Rho)z -0.2800200E-15 Laplacian 0.7577251E+00 (-1/4)Del**2(Rho)) -0.1894313E+00 Diamond 0.1715254E+01 Metallicity 0.3471668E+01 Ellipticity 0.2031948E-01 Gb(Abramov) 0.2358946E+00 Vb(Abramov) -0.2823579E+00 Hb(Abramov) -0.4646334E-01 Ex_ueg -0.5417527E-01 Ec_ueg -0.7866662E-02 Delta_ex -0.8328448E-01 Delta_ec 0.2513238E-01 Delta_et -0.3433788E+00 Pxc 0.6886691E+01 Qxc -0.3313831E+01 3,-1 71 3 -1 1.475802 1.388797 -3.203638 Rho 0.2370006E+00 |GRAD(Rho)| 0.5365584E-10 GRAD(Rho)x 0.2190184E-10 GRAD(Rho)y 0.9411080E-11 GRAD(Rho)z -0.4806964E-10 Laplacian 0.8823691E+00 (-1/4)Del**2(Rho)) -0.2205923E+00 Diamond 0.3059763E+01 Metallicity 0.7088353E+01 Ellipticity 0.5421069E-02 Gb(Abramov) 0.4076675E+00 Vb(Abramov) -0.5947428E+00 Hb(Abramov) -0.1870752E+00 Ex_ueg -0.1083223E+00 Ec_ueg -0.1423202E-01 Delta_ex -0.1061827E+00 Delta_ec 0.1942914E-01 Delta_et -0.2684167E+00 Pxc 0.7611165E+01 Qxc -0.5465129E+01 3,-1 72 3 -1 0.362597 1.260960 -1.462936 Rho 0.6301109E-01 |GRAD(Rho)| 0.1724546E-12 GRAD(Rho)x 0.4745941E-14 GRAD(Rho)y 0.1620474E-12 GRAD(Rho)z -0.5881078E-13 Laplacian 0.2455767E+00 (-1/4)Del**2(Rho)) -0.6139417E-01 Diamond 0.1679502E+00 Metallicity 0.2799761E+01 Ellipticity 0.1505081E-01 Gb(Abramov) 0.6957762E-01 Vb(Abramov) -0.7776107E-01 Hb(Abramov) -0.8183446E-02 Ex_ueg -0.1851858E-01 Ec_ueg -0.3145787E-02 Delta_ex -0.2135633E-01 Delta_ec 0.7160883E-02 Delta_et -0.8004415E-01 Pxc 0.5886788E+01 Qxc -0.2982359E+01 3,-1 73 3 +1 1.471276 2.571115 -0.411332 Rho 0.4576148E-02 |GRAD(Rho)| 0.1388578E-15 GRAD(Rho)x -0.1174161E-15 GRAD(Rho)y -0.7132175E-16 GRAD(Rho)z -0.2020283E-16 Laplacian 0.1862718E-01 (-1/4)Del**2(Rho)) -0.4656794E-02 Diamond 0.3604513E-03 Metallicity 0.4666231E+00 Ellipticity -0.2158456E+01 Gb(Abramov) 0.3466691E-02 Vb(Abramov) -0.2276587E-02 Hb(Abramov) 0.1190103E-02 Ex_ueg -0.5611149E-03 Ec_ueg -0.1287186E-03 Delta_ex -0.8842203E-03 Delta_ec 0.5395689E-03 Delta_et -0.2872482E-02 Pxc 0.4359238E+01 Qxc -0.1638753E+01 3,+1 74 3 +1 2.184571 -0.102759 -1.083383 Rho 0.1000058E-01 |GRAD(Rho)| 0.1512313E-16 GRAD(Rho)x 0.6327132E-17 GRAD(Rho)y -0.7822669E-17 GRAD(Rho)z 0.1129081E-16 Laplacian 0.4703747E-01 (-1/4)Del**2(Rho)) -0.1175937E-01 Diamond 0.1588886E-02 Metallicity 0.6800554E+00 Ellipticity -0.1338484E+01 Gb(Abramov) 0.9172414E-02 Vb(Abramov) -0.6585462E-02 Hb(Abramov) 0.2586952E-02 Ex_ueg -0.1591299E-02 Ec_ueg -0.3680736E-03 Delta_ex -0.2248713E-02 Delta_ec 0.6897730E-03 Delta_et -0.4878599E-02 Pxc 0.4323316E+01 Qxc -0.3260077E+01 3,+1 75 3 +1 2.311790 -0.883315 1.487188 Rho 0.5810874E-02 |GRAD(Rho)| 0.7886738E-13 GRAD(Rho)x -0.3319238E-13 GRAD(Rho)y -0.5613171E-13 GRAD(Rho)z 0.4435720E-13 Laplacian 0.2398259E-01 (-1/4)Del**2(Rho)) -0.5995646E-02 Diamond 0.6365083E-03 Metallicity 0.5396592E+00 Ellipticity -0.2659111E+01 Gb(Abramov) 0.4536365E-02 Vb(Abramov) -0.3077084E-02 Hb(Abramov) 0.1459281E-02 Ex_ueg -0.7715671E-03 Ec_ueg -0.1819732E-03 Delta_ex -0.1191357E-02 Delta_ec 0.6899935E-03 Delta_et -0.3945821E-02 Pxc 0.4240004E+01 Qxc -0.1726621E+01 3,+1 76 3 -1 3.493421 1.762605 0.687383 Rho 0.6376382E-01 |GRAD(Rho)| 0.2810334E-16 GRAD(Rho)x 0.1782343E-16 GRAD(Rho)y 0.1378800E-16 GRAD(Rho)z 0.1679328E-16 Laplacian 0.2597491E+00 (-1/4)Del**2(Rho)) -0.6493728E-01 Diamond 0.1852123E+00 Metallicity 0.2699912E+01 Ellipticity 0.2657479E-01 Gb(Abramov) 0.7251235E-01 Vb(Abramov) -0.8008741E-01 Hb(Abramov) -0.7575062E-02 Ex_ueg -0.1881413E-01 Ec_ueg -0.3188737E-02 Delta_ex -0.2280365E-01 Delta_ec 0.7833696E-02 Delta_et -0.8796250E-01 Pxc 0.5900183E+01 Qxc -0.2910970E+01 3,-1 77 3 -1 3.165768 -0.224519 0.149234 Rho 0.2133576E+00 |GRAD(Rho)| 0.2978919E-10 GRAD(Rho)x -0.9261528E-11 GRAD(Rho)y -0.2742182E-10 GRAD(Rho)z -0.7047279E-11 Laplacian 0.8382709E+00 (-1/4)Del**2(Rho)) -0.2095677E+00 Diamond 0.2541504E+01 Metallicity 0.6262421E+01 Ellipticity 0.1951450E-01 Gb(Abramov) 0.3584454E+00 Vb(Abramov) -0.5073230E+00 Hb(Abramov) -0.1488776E+00 Ex_ueg -0.9415914E-01 Ec_ueg -0.1261688E-01 Delta_ex -0.9803681E-01 Delta_ec 0.1880354E-01 Delta_et -0.2576110E+00 Pxc 0.7462952E+01 Qxc -0.5213742E+01 3,-1 78 3 -1 2.869703 0.442675 2.843234 Rho 0.1354604E+00 |GRAD(Rho)| 0.4610167E-15 GRAD(Rho)x 0.3787389E-15 GRAD(Rho)y -0.5887895E-16 GRAD(Rho)z -0.2561766E-15 Laplacian 0.5390525E+00 (-1/4)Del**2(Rho)) -0.1347631E+00 Diamond 0.9646559E+00 Metallicity 0.4567400E+01 Ellipticity 0.6860140E-01 Gb(Abramov) 0.1924283E+00 Vb(Abramov) -0.2500934E+00 Hb(Abramov) -0.5766515E-01 Ex_ueg -0.5138086E-01 Ec_ueg -0.7519368E-02 Delta_ex -0.5644528E-01 Delta_ec 0.1398578E-01 Delta_et -0.1833235E+00 Pxc 0.6833135E+01 Qxc -0.4035905E+01 3,-1 79 3 +1 0.548715 2.254051 0.492000 Rho 0.8121141E-02 |GRAD(Rho)| 0.5339100E-14 GRAD(Rho)x 0.2536876E-14 GRAD(Rho)y 0.3701547E-14 GRAD(Rho)z 0.2892888E-14 Laplacian 0.3304030E-01 (-1/4)Del**2(Rho)) -0.8260075E-02 Diamond 0.8315124E-03 Metallicity 0.6843279E+00 Ellipticity -0.1397569E+01 Gb(Abramov) 0.6448817E-02 Vb(Abramov) -0.4637558E-02 Hb(Abramov) 0.1811258E-02 Ex_ueg -0.1205613E-02 Ec_ueg -0.2836058E-03 Delta_ex -0.1494395E-02 Delta_ec 0.4768255E-03 Delta_et -0.3201507E-02 Pxc 0.4251015E+01 Qxc -0.3134050E+01 3,+1 80 3 -1 -2.275474 2.001638 -1.889868 Rho 0.1774222E+00 |GRAD(Rho)| 0.1621228E-15 GRAD(Rho)x -0.1002362E-15 GRAD(Rho)y -0.1052760E-15 GRAD(Rho)z 0.7178774E-16 Laplacian 0.6599439E+00 (-1/4)Del**2(Rho)) -0.1649860E+00 Diamond 0.1641889E+01 Metallicity 0.5849508E+01 Ellipticity 0.5854048E-01 Gb(Abramov) 0.2708384E+00 Vb(Abramov) -0.3766909E+00 Hb(Abramov) -0.1058525E+00 Ex_ueg -0.7363127E-01 Ec_ueg -0.1022147E-01 Delta_ex -0.7393726E-01 Delta_ec 0.1612416E-01 Delta_et -0.2193963E+00 Pxc 0.7203588E+01 Qxc -0.4585495E+01 3,-1 81 3 -1 -2.569043 -0.704385 0.008945 Rho 0.1075709E+00 |GRAD(Rho)| 0.9451828E-13 GRAD(Rho)x 0.6843111E-14 GRAD(Rho)y -0.5781999E-13 GRAD(Rho)z 0.7445620E-13 Laplacian 0.4457800E+00 (-1/4)Del**2(Rho)) -0.1114450E+00 Diamond 0.6067860E+00 Metallicity 0.3761120E+01 Ellipticity 0.1544664E-01 Gb(Abramov) 0.1441563E+00 Vb(Abramov) -0.1768676E+00 Hb(Abramov) -0.3271133E-01 Ex_ueg -0.3778430E-01 Ec_ueg -0.5785907E-02 Delta_ex -0.4421194E-01 Delta_ec 0.1226783E-01 Delta_et -0.1546160E+00 Pxc 0.6530401E+01 Qxc -0.3603891E+01 3,-1 82 3 -1 -1.485950 3.195022 -1.198624 Rho 0.9330790E-01 |GRAD(Rho)| 0.1520238E-15 GRAD(Rho)x 0.2166710E-16 GRAD(Rho)y -0.1504635E-15 GRAD(Rho)z -0.1578869E-17 Laplacian 0.3553757E+00 (-1/4)Del**2(Rho)) -0.8884392E-01 Diamond 0.4066226E+00 Metallicity 0.3722112E+01 Ellipticity 0.4394337E-02 Gb(Abramov) 0.1143438E+00 Vb(Abramov) -0.1398437E+00 Hb(Abramov) -0.2549987E-01 Ex_ueg -0.3125669E-01 Ec_ueg -0.4921484E-02 Delta_ex -0.3408241E-01 Delta_ec 0.1006348E-01 Delta_et -0.1232688E+00 Pxc 0.6351070E+01 Qxc -0.3386742E+01 3,-1 83 3 -1 -0.087547 3.339347 -1.427007 Rho 0.1519187E+00 |GRAD(Rho)| 0.9629775E-15 GRAD(Rho)x 0.6876688E-15 GRAD(Rho)y -0.6705655E-15 GRAD(Rho)z -0.6913144E-16 Laplacian 0.5767091E+00 (-1/4)Del**2(Rho)) -0.1441773E+00 Diamond 0.1191462E+01 Metallicity 0.5168229E+01 Ellipticity 0.6642668E-01 Gb(Abramov) 0.2203084E+00 Vb(Abramov) -0.2964394E+00 Hb(Abramov) -0.7613109E-01 Ex_ueg -0.5986872E-01 Ec_ueg -0.8566451E-02 Delta_ex -0.6217393E-01 Delta_ec 0.1466987E-01 Delta_et -0.1958243E+00 Pxc 0.6988743E+01 Qxc -0.4238207E+01 3,-1 84 3 +1 0.122676 2.129877 -1.423740 Rho 0.3329478E-01 |GRAD(Rho)| 0.5137535E-16 GRAD(Rho)x -0.2227636E-16 GRAD(Rho)y -0.2680246E-16 GRAD(Rho)z 0.3774677E-16 Laplacian 0.1392154E+00 (-1/4)Del**2(Rho)) -0.3480385E-01 Diamond 0.2834255E-01 Metallicity 0.1705635E+01 Ellipticity -0.8711888E+01 Gb(Abramov) 0.3309634E-01 Vb(Abramov) -0.3138884E-01 Hb(Abramov) 0.1707505E-02 Ex_ueg -0.7910791E-02 Ec_ueg -0.1514775E-02 Delta_ex -0.9451283E-02 Delta_ec 0.2536966E-02 Delta_et -0.2397787E-01 Pxc 0.5222421E+01 Qxc -0.3725428E+01 3,+1 85 3 -1 0.068560 -0.226124 0.542493 Rho 0.1338103E+00 |GRAD(Rho)| 0.2499105E-15 GRAD(Rho)x -0.4281530E-16 GRAD(Rho)y 0.2029234E-15 GRAD(Rho)z 0.1394424E-15 Laplacian 0.6984477E+00 (-1/4)Del**2(Rho)) -0.1746119E+00 Diamond 0.1472027E+01 Metallicity 0.3453784E+01 Ellipticity 0.1683568E-01 Gb(Abramov) 0.2169199E+00 Vb(Abramov) -0.2592279E+00 Hb(Abramov) -0.4230801E-01 Ex_ueg -0.5054806E-01 Ec_ueg -0.7415341E-02 Delta_ex -0.7570749E-01 Delta_ec 0.2315371E-01 Delta_et -0.3126350E+00 Pxc 0.6816687E+01 Qxc -0.3269778E+01 3,-1 86 3 +1 2.908644 1.785241 2.087339 Rho 0.1162823E-01 |GRAD(Rho)| 0.2683876E-16 GRAD(Rho)x 0.1733017E-16 GRAD(Rho)y -0.1566698E-16 GRAD(Rho)z -0.1321098E-16 Laplacian 0.4781709E-01 (-1/4)Del**2(Rho)) -0.1195427E-01 Diamond 0.1380993E-02 Metallicity 0.8601076E+00 Ellipticity -0.1134668E+01 Gb(Abramov) 0.9683174E-02 Vb(Abramov) -0.7412077E-02 Hb(Abramov) 0.2271097E-02 Ex_ueg -0.1945673E-02 Ec_ueg -0.4424342E-03 Delta_ex -0.2194157E-02 Delta_ec 0.3763201E-03 Delta_et -0.2990968E-02 Pxc 0.4397656E+01 Qxc -0.5830560E+01 3,+1 87 3 +3 1.804762 -0.777081 1.260579 Rho 0.5202004E-02 |GRAD(Rho)| 0.3967788E-17 GRAD(Rho)x 0.3180993E-17 GRAD(Rho)y -0.8754416E-18 GRAD(Rho)z 0.2204139E-17 Laplacian 0.2137785E-01 (-1/4)Del**2(Rho)) -0.5344463E-02 Diamond 0.2263519E-03 Metallicity 0.5034237E+00 Ellipticity -0.3000972E+00 Gb(Abramov) 0.4011397E-02 Vb(Abramov) -0.2678331E-02 Hb(Abramov) 0.1333066E-02 Ex_ueg -0.6657012E-03 Ec_ueg -0.1556162E-03 Delta_ex -0.8073099E-03 Delta_ec 0.2022654E-03 Delta_et -0.1301128E-02 Pxc 0.4277840E+01 Qxc -0.3991340E+01 3,+3 88 3 -1 1.479935 3.650057 1.172423 Rho 0.1460448E+00 |GRAD(Rho)| 0.7245638E-16 GRAD(Rho)x 0.5170289E-16 GRAD(Rho)y -0.5060175E-16 GRAD(Rho)z -0.4025101E-17 Laplacian 0.6180496E+00 (-1/4)Del**2(Rho)) -0.1545124E+00 Diamond 0.1199794E+01 Metallicity 0.4515784E+01 Ellipticity 0.1788734E-01 Gb(Abramov) 0.2192990E+00 Vb(Abramov) -0.2840857E+00 Hb(Abramov) -0.6478664E-01 Ex_ueg -0.5680236E-01 Ec_ueg -0.8190805E-02 Delta_ex -0.6580347E-01 Delta_ec 0.1554353E-01 Delta_et -0.2055983E+00 Pxc 0.6934894E+01 Qxc -0.4233494E+01 3,-1 89 3 -1 2.931030 3.102954 1.373158 Rho 0.2050050E+00 |GRAD(Rho)| 0.4683059E-15 GRAD(Rho)x -0.2634611E-15 GRAD(Rho)y 0.2661716E-15 GRAD(Rho)z 0.2811607E-15 Laplacian 0.7409129E+00 (-1/4)Del**2(Rho)) -0.1852282E+00 Diamond 0.2204268E+01 Metallicity 0.6629085E+01 Ellipticity 0.4299613E-01 Gb(Abramov) 0.3281344E+00 Vb(Abramov) -0.4710406E+00 Hb(Abramov) -0.1429062E+00 Ex_ueg -0.8927663E-01 Ec_ueg -0.1205365E-01 Delta_ex -0.8617859E-01 Delta_ec 0.1754952E-01 Delta_et -0.2425592E+00 Pxc 0.7406603E+01 Qxc -0.4910597E+01 3,-1 90 3 -1 1.822118 -0.494453 3.161543 Rho 0.1168175E+00 |GRAD(Rho)| 0.5654992E-12 GRAD(Rho)x -0.1329735E-12 GRAD(Rho)y -0.5212967E-12 GRAD(Rho)z -0.1742328E-12 Laplacian 0.4893302E+00 (-1/4)Del**2(Rho)) -0.1223325E+00 Diamond 0.7368695E+00 Metallicity 0.3931191E+01 Ellipticity 0.2248677E-01 Gb(Abramov) 0.1617071E+00 Vb(Abramov) -0.2010817E+00 Hb(Abramov) -0.3937459E-01 Ex_ueg -0.4217568E-01 Ec_ueg -0.6354604E-02 Delta_ex -0.4950378E-01 Delta_ec 0.1324723E-01 Delta_et -0.1695655E+00 Pxc 0.6637028E+01 Qxc -0.3736916E+01 3,-1 91 3 -1 -0.527637 0.458917 2.808213 Rho 0.8120922E-02 |GRAD(Rho)| 0.1485056E-16 GRAD(Rho)x -0.8099329E-17 GRAD(Rho)y -0.4598118E-17 GRAD(Rho)z -0.1156708E-16 Laplacian 0.3432535E-01 (-1/4)Del**2(Rho)) -0.8581338E-02 Diamond 0.2114887E-02 Metallicity 0.6586789E+00 Ellipticity 0.2928241E+00 Gb(Abramov) 0.6662949E-02 Vb(Abramov) -0.4744561E-02 Hb(Abramov) 0.1918388E-02 Ex_ueg -0.1205569E-02 Ec_ueg -0.2835961E-03 Delta_ex -0.2160984E-02 Delta_ec 0.1581754E-02 Delta_et -0.9744947E-02 Pxc 0.4251008E+01 Qxc -0.1366195E+01 3,-1 92 3 -1 1.650257 0.774606 2.423297 Rho 0.6052897E-01 |GRAD(Rho)| 0.2051451E-15 GRAD(Rho)x -0.1093443E-15 GRAD(Rho)y 0.6020202E-16 GRAD(Rho)z -0.1628006E-15 Laplacian 0.2395972E+00 (-1/4)Del**2(Rho)) -0.5989931E-01 Diamond 0.1577382E+00 Metallicity 0.2683717E+01 Ellipticity 0.1723062E-01 Gb(Abramov) 0.6672501E-01 Vb(Abramov) -0.7355071E-01 Hb(Abramov) -0.6825700E-02 Ex_ueg -0.1755238E-01 Ec_ueg -0.3004648E-02 Delta_ex -0.2070917E-01 Delta_ec 0.7143382E-02 Delta_et -0.7912375E-01 Pxc 0.5841744E+01 Qxc -0.2899071E+01 3,-1 93 3 -1 1.846849 1.346027 -1.730338 Rho 0.1527762E+00 |GRAD(Rho)| 0.1285882E-13 GRAD(Rho)x -0.3391723E-14 GRAD(Rho)y -0.1333098E-14 GRAD(Rho)z 0.1233159E-13 Laplacian 0.6297845E+00 (-1/4)Del**2(Rho)) -0.1574461E+00 Diamond 0.1288238E+01 Metallicity 0.4777279E+01 Ellipticity 0.2641292E-01 Gb(Abramov) 0.2303248E+00 Vb(Abramov) -0.3032034E+00 Hb(Abramov) -0.7287863E-01 Ex_ueg -0.6031971E-01 Ec_ueg -0.8621466E-02 Delta_ex -0.6777903E-01 Delta_ec 0.1562088E-01 Delta_et -0.2077939E+00 Pxc 0.6996457E+01 Qxc -0.4339001E+01 3,-1 94 3 +3 2.798644 1.743493 2.017860 Rho 0.1159970E-01 |GRAD(Rho)| 0.8247999E-17 GRAD(Rho)x -0.2204227E-17 GRAD(Rho)y -0.7644471E-17 GRAD(Rho)z 0.2175530E-17 Laplacian 0.4711064E-01 (-1/4)Del**2(Rho)) -0.1177766E-01 Diamond 0.1081679E-02 Metallicity 0.8694381E+00 Ellipticity -0.8183804E+00 Gb(Abramov) 0.9558432E-02 Vb(Abramov) -0.7339202E-02 Hb(Abramov) 0.2219229E-02 Ex_ueg -0.1939310E-02 Ec_ueg -0.4411214E-03 Delta_ex -0.2077323E-02 Delta_ec 0.2226898E-03 Delta_et -0.1960062E-02 Pxc 0.4396319E+01 Qxc -0.9328328E+01 3,+3 95 3 -1 2.137057 1.523374 3.438960 Rho 0.1111394E+00 |GRAD(Rho)| 0.1115821E-12 GRAD(Rho)x -0.2392945E-13 GRAD(Rho)y -0.1062313E-12 GRAD(Rho)z 0.2434892E-13 Laplacian 0.4200225E+00 (-1/4)Del**2(Rho)) -0.1050056E+00 Diamond 0.5978738E+00 Metallicity 0.4214900E+01 Ellipticity 0.1901137E-01 Gb(Abramov) 0.1437684E+00 Vb(Abramov) -0.1825313E+00 Hb(Abramov) -0.3876282E-01 Ex_ueg -0.3946472E-01 Ec_ueg -0.6004640E-02 Delta_ex -0.4202665E-01 Delta_ec 0.1155955E-01 Delta_et -0.1467083E+00 Pxc 0.6572370E+01 Qxc -0.3635667E+01 3,-1 96 3 +1 2.471437 1.836538 1.149581 Rho 0.1817184E-01 |GRAD(Rho)| 0.1026099E-14 GRAD(Rho)x 0.9671684E-15 GRAD(Rho)y 0.2661656E-15 GRAD(Rho)z -0.2159185E-15 Laplacian 0.6100363E-01 (-1/4)Del**2(Rho)) -0.1525091E-01 Diamond 0.4388736E-02 Metallicity 0.1418804E+01 Ellipticity -0.2343297E+01 Gb(Abramov) 0.1377361E-01 Vb(Abramov) -0.1229632E-01 Hb(Abramov) 0.1477293E-02 Ex_ueg -0.3528448E-02 Ec_ueg -0.7514888E-03 Delta_ex -0.3361565E-02 Delta_ec 0.8104277E-03 Delta_et -0.6700084E-02 Pxc 0.4695277E+01 Qxc -0.4147889E+01 3,+1 97 3 +1 1.780685 2.023169 2.206541 Rho 0.2514895E-01 |GRAD(Rho)| 0.3848312E-16 GRAD(Rho)x 0.1472830E-16 GRAD(Rho)y 0.2973085E-16 GRAD(Rho)z 0.1949626E-16 Laplacian 0.9686267E-01 (-1/4)Del**2(Rho)) -0.2421567E-01 Diamond 0.1159673E-01 Metallicity 0.1535760E+01 Ellipticity -0.2698315E+01 Gb(Abramov) 0.2234202E-01 Vb(Abramov) -0.2046837E-01 Hb(Abramov) 0.1873649E-02 Ex_ueg -0.5441829E-02 Ec_ueg -0.1096217E-02 Delta_ex -0.5907203E-02 Delta_ec 0.1417478E-02 Delta_et -0.1258204E-01 Pxc 0.4964192E+01 Qxc -0.4167403E+01 3,+1 98 3 -1 -1.763946 -1.862016 1.574775 Rho 0.8449982E-01 |GRAD(Rho)| 0.1767361E-14 GRAD(Rho)x 0.1498881E-14 GRAD(Rho)y -0.6954818E-15 GRAD(Rho)z 0.6270788E-15 Laplacian 0.3268929E+00 (-1/4)Del**2(Rho)) -0.8172323E-01 Diamond 0.3329165E+00 Metallicity 0.3430051E+01 Ellipticity 0.9263206E-02 Gb(Abramov) 0.1012013E+00 Vb(Abramov) -0.1206794E+00 Hb(Abramov) -0.1947807E-01 Ex_ueg -0.2738584E-01 Ec_ueg -0.4396103E-02 Delta_ex -0.3067105E-01 Delta_ec 0.9497987E-02 Delta_et -0.1139559E+00 Pxc 0.6229573E+01 Qxc -0.3229216E+01 3,-1 99 3 -1 -0.603366 0.359598 1.088557 Rho 0.1449866E+00 |GRAD(Rho)| 0.3878271E-15 GRAD(Rho)x 0.2294267E-15 GRAD(Rho)y 0.8988860E-16 GRAD(Rho)z -0.2994884E-15 Laplacian 0.7742052E+00 (-1/4)Del**2(Rho)) -0.1935513E+00 Diamond 0.1797923E+01 Metallicity 0.3561533E+01 Ellipticity 0.2325209E-01 Gb(Abramov) 0.2439241E+00 Vb(Abramov) -0.2942969E+00 Hb(Abramov) -0.5037279E-01 Ex_ueg -0.5625429E-01 Ec_ueg -0.8123362E-02 Delta_ex -0.8549317E-01 Delta_ec 0.2523881E-01 Delta_et -0.3462773E+00 Pxc 0.6925001E+01 Qxc -0.3387370E+01 3,-1 100 3 +1 -1.067806 -0.980942 0.674086 Rho 0.2776830E-01 |GRAD(Rho)| 0.1304511E-12 GRAD(Rho)x -0.1299597E-12 GRAD(Rho)y 0.2585993E-14 GRAD(Rho)z 0.1101244E-13 Laplacian 0.1003669E+00 (-1/4)Del**2(Rho)) -0.2509174E-01 Diamond 0.1322845E-01 Metallicity 0.1748255E+01 Ellipticity -0.3292666E+01 Gb(Abramov) 0.2403895E-01 Vb(Abramov) -0.2298616E-01 Hb(Abramov) 0.1052788E-02 Ex_ueg -0.6210371E-02 Ec_ueg -0.1229079E-02 Delta_ex -0.6237188E-02 Delta_ec 0.1375928E-02 Delta_et -0.1250899E-01 Pxc 0.5052865E+01 Qxc -0.4533076E+01 3,+1 101 3 -1 0.141488 3.725742 -0.003739 Rho 0.1296726E+00 |GRAD(Rho)| 0.8387478E-15 GRAD(Rho)x -0.5213251E-15 GRAD(Rho)y 0.7206556E-17 GRAD(Rho)z -0.6570130E-15 Laplacian 0.5510971E+00 (-1/4)Del**2(Rho)) -0.1377743E+00 Diamond 0.9404199E+00 Metallicity 0.4153990E+01 Ellipticity 0.2538797E-01 Gb(Abramov) 0.1872350E+00 Vb(Abramov) -0.2366957E+00 Hb(Abramov) -0.4946073E-01 Ex_ueg -0.4847480E-01 Ec_ueg -0.7155263E-02 Delta_ex -0.5715608E-01 Delta_ec 0.1454885E-01 Delta_et -0.1895721E+00 Pxc 0.6774705E+01 Qxc -0.3928565E+01 3,-1 102 3 -1 0.728243 2.213655 -2.236289 Rho 0.1096918E+00 |GRAD(Rho)| 0.1341521E-13 GRAD(Rho)x 0.6987222E-14 GRAD(Rho)y -0.1110708E-13 GRAD(Rho)z -0.2789147E-14 Laplacian 0.4206723E+00 (-1/4)Del**2(Rho)) -0.1051681E+00 Diamond 0.5877468E+00 Metallicity 0.4117427E+01 Ellipticity 0.3729392E-01 Gb(Abramov) 0.1422824E+00 Vb(Abramov) -0.1793966E+00 Hb(Abramov) -0.3711428E-01 Ex_ueg -0.3878082E-01 Ec_ueg -0.5915794E-02 Delta_ex -0.4193671E-01 Delta_ec 0.1156670E-01 Delta_et -0.1463747E+00 Pxc 0.6555473E+01 Qxc -0.3625642E+01 3,-1 103 3 +3 1.329224 2.280875 -0.151016 Rho 0.4372059E-02 |GRAD(Rho)| 0.1125187E-16 GRAD(Rho)x -0.7449282E-17 GRAD(Rho)y -0.8416267E-17 GRAD(Rho)z -0.5284195E-18 Laplacian 0.1790725E-01 (-1/4)Del**2(Rho)) -0.4476813E-02 Diamond 0.1796295E-03 Metallicity 0.4498430E+00 Ellipticity -0.1773394E+00 Gb(Abramov) 0.3320186E-02 Vb(Abramov) -0.2163558E-02 Hb(Abramov) 0.1156627E-02 Ex_ueg -0.5279990E-03 Ec_ueg -0.1199908E-03 Delta_ex -0.6800583E-03 Delta_ec 0.2286813E-03 Delta_et -0.1330034E-02 Pxc 0.4400328E+01 Qxc -0.2973826E+01 3,+3 104 3 -1 2.005621 -2.733092 -1.526137 Rho 0.2272110E+00 |GRAD(Rho)| 0.2994585E-14 GRAD(Rho)x -0.1543362E-14 GRAD(Rho)y 0.2516135E-14 GRAD(Rho)z -0.5046148E-15 Laplacian 0.8500808E+00 (-1/4)Del**2(Rho)) -0.2125202E+00 Diamond 0.2801697E+01 Metallicity 0.6858071E+01 Ellipticity 0.3520767E-01 Gb(Abramov) 0.3845932E+00 Vb(Abramov) -0.5566663E+00 Hb(Abramov) -0.1720730E+00 Ex_ueg -0.1023979E+00 Ec_ueg -0.1355953E-01 Delta_ex -0.1011783E+00 Delta_ec 0.1894884E-01 Delta_et -0.2613317E+00 Pxc 0.7551727E+01 Qxc -0.5339550E+01 3,-1 105 3 +1 1.883518 -1.281104 1.190958 Rho 0.5576756E-02 |GRAD(Rho)| 0.1224129E-16 GRAD(Rho)x -0.1217103E-16 GRAD(Rho)y 0.4829577E-18 GRAD(Rho)z -0.1217279E-17 Laplacian 0.2172383E-01 (-1/4)Del**2(Rho)) -0.5430956E-02 Diamond 0.4121456E-03 Metallicity 0.5563049E+00 Ellipticity -0.1467171E+01 Gb(Abramov) 0.4124182E-02 Vb(Abramov) -0.2817408E-02 Hb(Abramov) 0.1306774E-02 Ex_ueg -0.7303996E-03 Ec_ueg -0.1718168E-03 Delta_ex -0.9631320E-03 Delta_ec 0.4338652E-03 Delta_et -0.2534475E-02 Pxc 0.4251038E+01 Qxc -0.2219888E+01 3,+1 106 3 -1 2.110914 -1.624355 -0.587834 Rho 0.3768302E-01 |GRAD(Rho)| 0.1251327E-13 GRAD(Rho)x -0.8204006E-14 GRAD(Rho)y -0.7732783E-14 GRAD(Rho)z -0.5429567E-14 Laplacian 0.1565602E+00 (-1/4)Del**2(Rho)) -0.3914006E-01 Diamond 0.5790561E-01 Metallicity 0.1864266E+01 Ellipticity 0.5440610E-01 Gb(Abramov) 0.3825462E-01 Vb(Abramov) -0.3736918E-01 Hb(Abramov) 0.8854406E-03 Ex_ueg -0.9330666E-02 Ec_ueg -0.1746304E-02 Delta_ex -0.1225347E-01 Delta_ec 0.5108765E-02 Delta_et -0.4999212E-01 Pxc 0.5343092E+01 Qxc -0.2398519E+01 3,-1 107 3 -1 2.475449 0.312568 4.293381 Rho 0.2423537E+00 |GRAD(Rho)| 0.6674663E-10 GRAD(Rho)x 0.2946913E-10 GRAD(Rho)y -0.1120815E-10 GRAD(Rho)z 0.5883077E-10 Laplacian 0.9259055E+00 (-1/4)Del**2(Rho)) -0.2314764E+00 Diamond 0.3298769E+01 Metallicity 0.7011259E+01 Ellipticity 0.1223592E-02 Gb(Abramov) 0.4248077E+00 Vb(Abramov) -0.6181391E+00 Hb(Abramov) -0.1933313E+00 Ex_ueg -0.1115967E+00 Ec_ueg -0.1460197E-01 Delta_ex -0.1120772E+00 Delta_ec 0.2025793E-01 Delta_et -0.2800853E+00 Pxc 0.7642577E+01 Qxc -0.5532510E+01 3,-1 108 3 -1 2.952647 1.076860 -0.435409 Rho 0.1161548E+00 |GRAD(Rho)| 0.2145319E-12 GRAD(Rho)x 0.1182455E-12 GRAD(Rho)y -0.9081027E-13 GRAD(Rho)z 0.1542576E-12 Laplacian 0.4704204E+00 (-1/4)Del**2(Rho)) -0.1176051E+00 Diamond 0.7028225E+00 Metallicity 0.4050629E+01 Ellipticity 0.1358410E-01 Gb(Abramov) 0.1577992E+00 Vb(Abramov) -0.1979933E+00 Hb(Abramov) -0.4019407E-01 Ex_ueg -0.4185700E-01 Ec_ueg -0.6313643E-02 Delta_ex -0.4751619E-01 Delta_ec 0.1273353E-01 Delta_et -0.1627951E+00 Pxc 0.6629612E+01 Qxc -0.3731581E+01 3,-1 109 3 -1 2.335957 0.868842 0.902372 Rho 0.4177107E-01 |GRAD(Rho)| 0.5801440E-16 GRAD(Rho)x 0.4690974E-16 GRAD(Rho)y 0.1450237E-16 GRAD(Rho)z 0.3090029E-16 Laplacian 0.1574503E+00 (-1/4)Del**2(Rho)) -0.3936256E-01 Diamond 0.6168349E-01 Metallicity 0.2200877E+01 Ellipticity 0.3474648E-01 Gb(Abramov) 0.4068041E-01 Vb(Abramov) -0.4199825E-01 Hb(Abramov) -0.1317842E-02 Ex_ueg -0.1070416E-01 Ec_ueg -0.1965331E-02 Delta_ex -0.1234507E-01 Delta_ec 0.4617040E-02 Delta_et -0.4641135E-01 Pxc 0.5446491E+01 Qxc -0.2673805E+01 3,-1 110 3 +1 2.521884 0.744016 1.602469 Rho 0.2842097E-01 |GRAD(Rho)| 0.1017214E-14 GRAD(Rho)x 0.6607199E-15 GRAD(Rho)y -0.3937595E-15 GRAD(Rho)z -0.6656779E-15 Laplacian 0.1091610E+00 (-1/4)Del**2(Rho)) -0.2729024E-01 Diamond 0.1508584E-01 Metallicity 0.1670875E+01 Ellipticity -0.2788693E+01 Gb(Abramov) 0.2579326E-01 Vb(Abramov) -0.2429627E-01 Hb(Abramov) 0.1496984E-02 Ex_ueg -0.6405754E-02 Ec_ueg -0.1262450E-02 Delta_ex -0.6848347E-02 Delta_ec 0.1533759E-02 Delta_et -0.1400843E-01 Pxc 0.5074064E+01 Qxc -0.4465074E+01 3,+1 111 3 -1 4.339905 0.664080 0.106804 Rho 0.2354637E+00 |GRAD(Rho)| 0.1235718E-12 GRAD(Rho)x 0.7965124E-13 GRAD(Rho)y 0.9414268E-13 GRAD(Rho)z 0.7926358E-14 Laplacian 0.8539093E+00 (-1/4)Del**2(Rho)) -0.2134773E+00 Diamond 0.2950206E+01 Metallicity 0.7245605E+01 Ellipticity 0.1122955E-01 Gb(Abramov) 0.4001136E+00 Vb(Abramov) -0.5867499E+00 Hb(Abramov) -0.1866363E+00 Ex_ueg -0.1073867E+00 Ec_ueg -0.1412609E-01 Delta_ex -0.1026504E+00 Delta_ec 0.1895784E-01 Delta_et -0.2623630E+00 Pxc 0.7602006E+01 Qxc -0.5414665E+01 3,-1 112 3 -1 -1.245210 3.415718 0.156384 Rho 0.1390745E+00 |GRAD(Rho)| 0.2080902E-15 GRAD(Rho)x -0.8086115E-16 GRAD(Rho)y -0.1223319E-15 GRAD(Rho)z 0.1476412E-15 Laplacian 0.5121058E+00 (-1/4)Del**2(Rho)) -0.1280264E+00 Diamond 0.9649208E+00 Metallicity 0.5023420E+01 Ellipticity 0.1375954E+00 Gb(Abramov) 0.1925394E+00 Vb(Abramov) -0.2570523E+00 Hb(Abramov) -0.6451294E-01 Ex_ueg -0.5321677E-01 Ec_ueg -0.7747837E-02 Delta_ex -0.5417760E-01 Delta_ec 0.1357649E-01 Delta_et -0.1794528E+00 Pxc 0.6868596E+01 Qxc -0.3990546E+01 3,-1 113 3 -1 -0.867565 4.503889 -0.817598 Rho 0.2419955E+00 |GRAD(Rho)| 0.6455556E-10 GRAD(Rho)x -0.1531112E-10 GRAD(Rho)y 0.6153583E-10 GRAD(Rho)z -0.1209675E-10 Laplacian 0.9026535E+00 (-1/4)Del**2(Rho)) -0.2256634E+00 Diamond 0.3221440E+01 Metallicity 0.7174157E+01 Ellipticity 0.3278847E-02 Gb(Abramov) 0.4202663E+00 Vb(Abramov) -0.6148693E+00 Hb(Abramov) -0.1946030E+00 Ex_ueg -0.1113768E+00 Ec_ueg -0.1457717E-01 Delta_ex -0.1092795E+00 Delta_ec 0.1986352E-01 Delta_et -0.2750951E+00 Pxc 0.7640498E+01 Qxc -0.5501517E+01 3,-1 114 3 -1 -0.162707 0.794627 0.163773 Rho 0.1399293E+00 |GRAD(Rho)| 0.2737764E-15 GRAD(Rho)x -0.2584723E-16 GRAD(Rho)y 0.7976893E-16 GRAD(Rho)z -0.2606192E-15 Laplacian 0.7567042E+00 (-1/4)Del**2(Rho)) -0.1891761E+00 Diamond 0.1720897E+01 Metallicity 0.3434538E+01 Ellipticity 0.2714779E-02 Gb(Abramov) 0.2344061E+00 Vb(Abramov) -0.2796361E+00 Hb(Abramov) -0.4523004E-01 Ex_ueg -0.5365334E-01 Ec_ueg -0.7801997E-02 Delta_ex -0.8328331E-01 Delta_ec 0.2558388E-01 Delta_et -0.3497638E+00 Pxc 0.6876873E+01 Qxc -0.3255304E+01 3,-1 115 3 -1 0.089421 1.007310 -2.755439 Rho 0.8976040E-01 |GRAD(Rho)| 0.1544825E-13 GRAD(Rho)x 0.3954814E-14 GRAD(Rho)y 0.1419860E-13 GRAD(Rho)z 0.4626829E-14 Laplacian 0.3450152E+00 (-1/4)Del**2(Rho)) -0.8625380E-01 Diamond 0.3761242E+00 Metallicity 0.3594040E+01 Ellipticity 0.1369629E-01 Gb(Abramov) 0.1091691E+00 Vb(Abramov) -0.1320845E+00 Hb(Abramov) -0.2291533E-01 Ex_ueg -0.2968234E-01 Ec_ueg -0.4709067E-02 Delta_ex -0.3278358E-01 Delta_ec 0.9831287E-02 Delta_et -0.1194318E+00 Pxc 0.6303231E+01 Qxc -0.3334617E+01 3,-1 116 3 -1 1.118759 -1.992807 2.516933 Rho 0.1557753E+00 |GRAD(Rho)| 0.1812256E-15 GRAD(Rho)x -0.2896175E-16 GRAD(Rho)y 0.1287490E-16 GRAD(Rho)z -0.1784326E-15 Laplacian 0.6427303E+00 (-1/4)Del**2(Rho)) -0.1606826E+00 Diamond 0.1342798E+01 Metallicity 0.4835208E+01 Ellipticity 0.1786556E-01 Gb(Abramov) 0.2366107E+00 Vb(Abramov) -0.3125388E+00 Hb(Abramov) -0.7592810E-01 Ex_ueg -0.6190366E-01 Ec_ueg -0.8814233E-02 Delta_ex -0.6947786E-01 Delta_ec 0.1581351E-01 Delta_et -0.2107617E+00 Pxc 0.7023148E+01 Qxc -0.4393575E+01 3,-1 117 3 -1 3.520762 0.530319 1.391258 Rho 0.1328875E+00 |GRAD(Rho)| 0.1099417E-13 GRAD(Rho)x -0.1066145E-13 GRAD(Rho)y 0.2653454E-14 GRAD(Rho)z 0.4054781E-15 Laplacian 0.4958349E+00 (-1/4)Del**2(Rho)) -0.1239587E+00 Diamond 0.8804976E+00 Metallicity 0.4809312E+01 Ellipticity 0.3059277E-01 Gb(Abramov) 0.1819985E+00 Vb(Abramov) -0.2400383E+00 Hb(Abramov) -0.5803978E-01 Ex_ueg -0.5008379E-01 Ec_ueg -0.7357240E-02 Delta_ex -0.5183599E-01 Delta_ec 0.1320401E-01 Delta_et -0.1730971E+00 Pxc 0.6807416E+01 Qxc -0.3925775E+01 3,-1 118 3 -1 -0.489970 2.433194 -0.616331 Rho 0.5316381E-01 |GRAD(Rho)| 0.1877091E-13 GRAD(Rho)x -0.1524792E-13 GRAD(Rho)y 0.4602628E-14 GRAD(Rho)z -0.9932956E-14 Laplacian 0.2117838E+00 (-1/4)Del**2(Rho)) -0.5294595E-01 Diamond 0.1166899E+00 Metallicity 0.2445760E+01 Ellipticity 0.1001237E-01 Gb(Abramov) 0.5687948E-01 Vb(Abramov) -0.6081301E-01 Hb(Abramov) -0.3933533E-02 Ex_ueg -0.1476408E-01 Ec_ueg -0.2590489E-02 Delta_ex -0.1770414E-01 Delta_ec 0.6306836E-02 Delta_et -0.6757277E-01 Pxc 0.5699341E+01 Qxc -0.2807136E+01 3,-1 119 3 -1 1.228899 -2.892256 -0.274094 Rho 0.1056885E+00 |GRAD(Rho)| 0.2509782E-12 GRAD(Rho)x -0.2068695E-14 GRAD(Rho)y -0.1305851E-12 GRAD(Rho)z 0.2143205E-12 Laplacian 0.4013085E+00 (-1/4)Del**2(Rho)) -0.1003271E+00 Diamond 0.5418104E+00 Metallicity 0.4056774E+01 Ellipticity 0.3609763E-01 Gb(Abramov) 0.1347188E+00 Vb(Abramov) -0.1691105E+00 Hb(Abramov) -0.3439170E-01 Ex_ueg -0.3690528E-01 Ec_ueg -0.5670909E-02 Delta_ex -0.3974884E-01 Delta_ec 0.1128800E-01 Delta_et -0.1420558E+00 Pxc 0.6507825E+01 Qxc -0.3521336E+01 3,-1 120 3 -1 1.242953 -1.433731 -1.702675 Rho 0.1192229E+00 |GRAD(Rho)| 0.7382095E-12 GRAD(Rho)x 0.3162015E-14 GRAD(Rho)y 0.6408223E-12 GRAD(Rho)z -0.3664561E-12 Laplacian 0.4945137E+00 (-1/4)Del**2(Rho)) -0.1236284E+00 Diamond 0.7695914E+00 Metallicity 0.4024400E+01 Ellipticity 0.1020812E-01 Gb(Abramov) 0.1653406E+00 Vb(Abramov) -0.2070529E+00 Hb(Abramov) -0.4171223E-01 Ex_ueg -0.4333759E-01 Ec_ueg -0.6503555E-02 Delta_ex -0.5035819E-01 Delta_ec 0.1347990E-01 Delta_et -0.1734211E+00 Pxc 0.6663676E+01 Qxc -0.3735800E+01 3,-1 121 3 -1 -2.383727 -2.102306 0.338116 Rho 0.2246272E+00 |GRAD(Rho)| 0.1413125E-15 GRAD(Rho)x 0.2980878E-16 GRAD(Rho)y -0.1376937E-15 GRAD(Rho)z 0.1100465E-16 Laplacian 0.8364502E+00 (-1/4)Del**2(Rho)) -0.2091126E+00 Diamond 0.2715105E+01 Metallicity 0.6838229E+01 Ellipticity 0.4040971E-01 Gb(Abramov) 0.3777350E+00 Vb(Abramov) -0.5463574E+00 Hb(Abramov) -0.1686224E+00 Ex_ueg -0.1008482E+00 Ec_ueg -0.1338291E-01 Delta_ex -0.9923747E-01 Delta_ec 0.1866534E-01 Delta_et -0.2571143E+00 Pxc 0.7535595E+01 Qxc -0.5316670E+01 3,-1 122 3 -1 -1.859687 -0.495716 1.227443 Rho 0.1149609E+00 |GRAD(Rho)| 0.1980180E-13 GRAD(Rho)x 0.1817757E-13 GRAD(Rho)y 0.6205628E-14 GRAD(Rho)z -0.4814295E-14 Laplacian 0.4504074E+00 (-1/4)Del**2(Rho)) -0.1126018E+00 Diamond 0.6418123E+00 Metallicity 0.4158382E+01 Ellipticity 0.3085789E-01 Gb(Abramov) 0.1531082E+00 Vb(Abramov) -0.1936145E+00 Hb(Abramov) -0.4050631E-01 Ex_ueg -0.4128432E-01 Ec_ueg -0.6239919E-02 Delta_ex -0.4505962E-01 Delta_ec 0.1164280E-01 Delta_et -0.1476878E+00 Pxc 0.6616163E+01 Qxc -0.3870171E+01 3,-1 123 3 -1 0.687729 -3.415897 2.694654 Rho 0.2349942E+00 |GRAD(Rho)| 0.4420937E-15 GRAD(Rho)x 0.8490658E-16 GRAD(Rho)y -0.4160626E-15 GRAD(Rho)z 0.1230027E-15 Laplacian 0.8686549E+00 (-1/4)Del**2(Rho)) -0.2171637E+00 Diamond 0.2978570E+01 Metallicity 0.7098958E+01 Ellipticity 0.3946903E-02 Gb(Abramov) 0.4017152E+00 Vb(Abramov) -0.5862666E+00 Hb(Abramov) -0.1845514E+00 Ex_ueg -0.1071013E+00 Ec_ueg -0.1409377E-01 Delta_ex -0.1042845E+00 Delta_ec 0.1914617E-01 Delta_et -0.2643018E+00 Pxc 0.7599196E+01 Qxc -0.5446754E+01 3,-1 124 3 -1 0.704122 -1.705427 -0.417768 Rho 0.7914960E-01 |GRAD(Rho)| 0.8279304E-16 GRAD(Rho)x 0.6459473E-16 GRAD(Rho)y -0.5018670E-16 GRAD(Rho)z 0.1278681E-16 Laplacian 0.3170152E+00 (-1/4)Del**2(Rho)) -0.7925381E-01 Diamond 0.2951446E+00 Metallicity 0.3171618E+01 Ellipticity 0.4055311E-01 Gb(Abramov) 0.9472968E-01 Vb(Abramov) -0.1102055E+00 Hb(Abramov) -0.1547587E-01 Ex_ueg -0.2509863E-01 Ec_ueg -0.4080410E-02 Delta_ex -0.2923438E-01 Delta_ec 0.9206466E-02 Delta_et -0.1087628E+00 Pxc 0.6151007E+01 Qxc -0.3175418E+01 3,-1 125 3 -1 0.545883 -2.749130 -1.632813 Rho 0.2352895E+00 |GRAD(Rho)| 0.6100665E-13 GRAD(Rho)x 0.4622745E-13 GRAD(Rho)y 0.2623607E-13 GRAD(Rho)z 0.2994165E-13 Laplacian 0.8536457E+00 (-1/4)Del**2(Rho)) -0.2134114E+00 Diamond 0.2953207E+01 Metallicity 0.7238910E+01 Ellipticity 0.1653010E-01 Gb(Abramov) 0.3997519E+00 Vb(Abramov) -0.5860925E+00 Hb(Abramov) -0.1863405E+00 Ex_ueg -0.1072808E+00 Ec_ueg -0.1411410E-01 Delta_ex -0.1026346E+00 Delta_ec 0.1901990E-01 Delta_et -0.2634891E+00 Pxc 0.7600964E+01 Qxc -0.5396170E+01 3,-1 126 3 -1 0.916805 -3.083598 1.265816 Rho 0.1661201E+00 |GRAD(Rho)| 0.2785657E-15 GRAD(Rho)x 0.1485221E-15 GRAD(Rho)y 0.6011901E-16 GRAD(Rho)z -0.2278722E-15 Laplacian 0.6054685E+00 (-1/4)Del**2(Rho)) -0.1513671E+00 Diamond 0.1400148E+01 Metallicity 0.5713366E+01 Ellipticity 0.5973818E-01 Gb(Abramov) 0.2450474E+00 Vb(Abramov) -0.3387276E+00 Hb(Abramov) -0.9368025E-01 Ex_ueg -0.6744473E-01 Ec_ueg -0.9483297E-02 Delta_ex -0.6679925E-01 Delta_ec 0.1517551E-01 Delta_et -0.2052604E+00 Pxc 0.7111950E+01 Qxc -0.4401779E+01 3,-1 127 3 -1 1.717384 2.248974 1.637156 Rho 0.3088046E-01 |GRAD(Rho)| 0.4167186E-16 GRAD(Rho)x -0.2831417E-16 GRAD(Rho)y -0.3053247E-16 GRAD(Rho)z -0.1618746E-17 Laplacian 0.1193563E+00 (-1/4)Del**2(Rho)) -0.2983908E-01 Diamond 0.3080773E-01 Metallicity 0.1754853E+01 Ellipticity 0.1069266E+00 Gb(Abramov) 0.2861992E-01 Vb(Abramov) -0.2740076E-01 Hb(Abramov) 0.1219160E-02 Ex_ueg -0.7155337E-02 Ec_ueg -0.1389111E-02 Delta_ex -0.8670373E-02 Delta_ec 0.3477294E-02 Delta_et -0.3219865E-01 Pxc 0.5151018E+01 Qxc -0.2493425E+01 3,-1 128 3 -1 2.193163 2.929902 2.684087 Rho 0.1606840E+00 |GRAD(Rho)| 0.3616502E-15 GRAD(Rho)x 0.1055242E-15 GRAD(Rho)y 0.1528183E-15 GRAD(Rho)z -0.3103258E-15 Laplacian 0.6129762E+00 (-1/4)Del**2(Rho)) -0.1532440E+00 Diamond 0.1349931E+01 Metallicity 0.5338967E+01 Ellipticity 0.5143525E-01 Gb(Abramov) 0.2385235E+00 Vb(Abramov) -0.3238030E+00 Hb(Abramov) -0.8527947E-01 Ex_ueg -0.6451814E-01 Ec_ueg -0.9130914E-02 Delta_ex -0.6696243E-01 Delta_ec 0.1529812E-01 Delta_et -0.2055513E+00 Pxc 0.7065902E+01 Qxc -0.4377168E+01 3,-1 129 3 -1 2.456092 4.303116 2.122254 Rho 0.2381023E+00 |GRAD(Rho)| 0.1666479E-13 GRAD(Rho)x -0.2745525E-14 GRAD(Rho)y 0.1215293E-13 GRAD(Rho)z 0.1106724E-13 Laplacian 0.8523788E+00 (-1/4)Del**2(Rho)) -0.2130947E+00 Diamond 0.2995199E+01 Metallicity 0.7394690E+01 Ellipticity 0.1452065E-02 Gb(Abramov) 0.4046913E+00 Vb(Abramov) -0.5962880E+00 Hb(Abramov) -0.1915966E+00 Ex_ueg -0.1089942E+00 Ec_ueg -0.1430803E-01 Delta_ex -0.1028212E+00 Delta_ec 0.1896284E-01 Delta_et -0.2629834E+00 Pxc 0.7617691E+01 Qxc -0.5422246E+01 3,-1 130 3 -1 -2.121975 3.819826 1.121821 Rho 0.3324567E+00 |GRAD(Rho)| 0.4031395E-15 GRAD(Rho)x -0.3496357E-15 GRAD(Rho)y 0.1163739E-16 GRAD(Rho)z 0.2003519E-15 Laplacian -0.1718284E+01 (-1/4)Del**2(Rho)) 0.4295709E+00 Diamond 0.6147131E+01 Metallicity -0.6398480E+01 Ellipticity 0.2401768E-02 Gb(Abramov) 0.1717196E+00 Vb(Abramov) -0.7730100E+00 Hb(Abramov) -0.6012905E+00 Ex_ueg -0.1700977E+00 Ec_ueg -0.2106540E-01 Delta_ex 0.1741746E+00 Delta_ec 0.5909347E-01 Delta_et -0.1428102E+01 Pxc 0.8074745E+01 Qxc 0.2947442E+01 3,-1 131 3 -1 0.161232 0.606033 4.789161 Rho 0.3324182E+00 |GRAD(Rho)| 0.2864120E-14 GRAD(Rho)x 0.1646060E-16 GRAD(Rho)y 0.2785247E-14 GRAD(Rho)z -0.6673171E-15 Laplacian -0.1736792E+01 (-1/4)Del**2(Rho)) 0.4341979E+00 Diamond 0.6216238E+01 Metallicity -0.6329073E+01 Ellipticity 0.3291127E-02 Gb(Abramov) 0.1685465E+00 Vb(Abramov) -0.7712908E+00 Hb(Abramov) -0.6027444E+00 Ex_ueg -0.1700715E+00 Ec_ueg -0.2106254E-01 Delta_ex 0.1760297E+00 Delta_ec 0.5975308E-01 Delta_et -0.1443886E+01 Pxc 0.8074594E+01 Qxc 0.2945953E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 59 116 126 56 123 121 47 118 112 101 113 82 83 109 111 77 108 117 76 60 122 81 44 98 71 72 67 93 115 102 129 127 88 128 89 92 66 90 95 78 107 124 104 120 106 125 119 53 46 45 49 80 85 91 55 99 114 70 131 65 130 1 1 1 1 1 2 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 15 16 17 22 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 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 36 36 36 43 24 42 2.413593 1.869732 1.862872 1.822946 1.723967 1.743455 3.029675 2.336670 1.941765 1.941151 1.712437 2.092867 1.900867 2.450299 1.724427 1.756807 1.992704 1.952902 2.242122 2.654719 2.015380 2.016549 1.726937 2.126576 1.721449 2.269685 1.879020 1.882061 2.108549 2.031564 1.719548 2.571382 1.893809 1.872256 1.778203 2.284850 1.930389 1.984184 2.022668 1.942687 1.711366 2.160761 1.737962 1.977299 2.447729 1.724159 2.041612 2.469947 1.866748 1.724866 1.836379 1.834065 1.665837 2.974797 3.038049 1.639995 1.647632 1.645249 0.982293 3.225835 0.982624 2.414279 1.869989 1.863337 1.823438 1.723985 1.743702 3.037097 2.337431 1.942464 1.941455 1.712466 2.093775 1.901758 2.450820 1.724450 1.756989 1.993260 1.953465 2.243347 2.667523 2.016714 2.017037 1.726990 2.127405 1.721528 2.270381 1.879546 1.882685 2.109553 2.032177 1.719567 2.571954 1.894109 1.872825 1.778405 2.285648 1.931137 1.984584 2.023494 1.943570 1.711381 2.161887 1.738069 1.977846 2.448215 1.724197 2.042492 2.470344 1.867066 1.724887 1.836731 1.834443 1.666170 2.980222 3.047963 1.640013 1.647640 1.645285 0.982552 3.238427 0.982891 28 25 25 25 21 22 33 27 23 25 23 25 23 27 23 22 24 25 26 29 25 24 21 25 22 27 23 28 25 24 20 29 23 26 22 30 25 23 24 23 25 25 25 24 28 22 25 30 27 21 26 22 21 33 33 23 21 21 19 35 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H 2.3800 -0.6874 2.3612 2.3108 2.1650 2.3591 2.3860 -0.6528 -0.6730 2.3923 2.2924 2.3817 -1.1471 -0.9465 -1.1690 -1.1381 -0.6660 -0.9430 -0.6930 -0.9012 -0.6748 -0.7845 -0.6835 -0.9275 -0.9323 -0.6480 -0.9048 -0.6979 -0.6660 -0.6873 -0.8936 -0.8986 -0.9186 -0.8893 -0.8957 2.0481 -0.6359 -0.8399 -0.8889 -0.8817 -0.6745 0.2809 0.2830 1.8948 1.9803 1.9393 1.9297 1.9979 1.9287 1.8943 1.9854 1.9870 1.9351 1.9775 1.8778 1.9045 1.9263 1.8994 1.8994 1.8956 1.9385 1.9784 1.9455 1.9837 1.9783 1.8974 1.9406 1.9387 1.9879 1.9470 1.9815 1.9832 1.9834 1.9601 1.9539 1.9531 1.9584 1.9574 2.3157 1.9886 1.9730 1.9579 1.9571 1.9847 0.6144 0.6137 6.1105 4.6746 6.0983 6.0941 6.1332 6.0811 6.0935 4.6320 4.6504 6.0930 6.0747 6.1099 5.2141 4.9876 5.2401 5.2121 4.7376 4.9786 4.6820 4.9280 4.6563 4.7733 4.7530 4.9602 4.9684 4.6227 4.9301 4.6822 4.6473 4.6693 4.9024 4.9143 4.9344 4.8989 4.9086 7.0308 4.6096 4.8320 4.8998 4.8961 4.6548 0.1047 0.1033 3.6147 0.0324 3.6013 3.6655 3.7038 3.6310 3.6262 0.0353 0.0356 3.5796 3.6554 3.6306 0.0285 0.0327 0.0295 0.0267 0.0328 0.0259 0.0326 0.0277 0.0347 0.0330 0.0332 0.0267 0.0252 0.0373 0.0277 0.0342 0.0355 0.0346 0.0312 0.0304 0.0311 0.0321 0.0297 0.6053 0.0377 0.0349 0.0313 0.0285 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H 3.128293 -0.974155 3.185573 3.137017 3.114337 3.179803 3.122575 -0.913140 -0.939925 3.195255 3.150194 3.121704 -1.201276 -1.031256 -1.202703 -1.181019 -0.641758 -1.215343 -0.957078 -1.163353 -0.936703 -1.052209 -0.649817 -1.199406 -1.207009 -0.899822 -1.167534 -0.967739 -0.938608 -0.959695 -1.139861 -1.151899 -1.156339 -1.140004 -1.137020 1.749947 -0.885672 -1.091583 -1.141254 -1.123731 -0.942568 0.108272 0.116507 2.362459 -0.762719 2.358063 2.362030 2.349671 2.393531 2.354249 -0.651417 -0.676696 2.360251 2.367204 2.354911 -0.978269 -0.851344 -0.955840 -0.943084 -0.760042 -0.956764 -0.726378 -0.894717 -0.673031 -0.826298 -0.775915 -0.921596 -0.925794 -0.630110 -0.895410 -0.710090 -0.696304 -0.701111 -0.914064 -0.912620 -0.918233 -0.900318 -0.883559 1.344704 -0.615263 -0.856052 -0.906758 -0.887939 -0.683820 0.387804 0.396678 2.396484 -0.779753 2.492193 2.410160 2.419861 2.462812 2.394889 -0.606242 -0.638167 2.533437 2.448195 2.393035 -0.989128 -0.856823 -0.947791 -0.948834 -0.758605 -1.060775 -0.711152 -0.983369 -0.628280 -0.872025 -0.675074 -1.044257 -1.070069 -0.589085 -0.971204 -0.695717 -0.684956 -0.665050 -0.948258 -0.988853 -0.952959 -0.962765 -0.962627 1.382851 -0.598227 -0.863549 -0.950544 -0.968051 -0.649186 0.304299 0.383160 -5.65865636 5.37049414 6.48243507 10.14320283 -21.58633705 -20.57335636 -12.43076283 -5.03679789 14.59675606 26.62313494 -263.1319 320.6422 -139.4380 -259.9127 -5.8418 -347.6823 Mar05-2024 10:14:20 Nodes: 1 Procs: 1 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 0 Mar05-2024 10:14:21 Nodes: 1 Procs: 1 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 10:14:22 Nodes: 1 Procs: 1 Mar05-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 10:14:24 Nodes: 1 Procs: 1 Mar05-2024 10:14:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 10:14:25 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.73600703 -12.76486659 -12.77043562 -12.77367175 -12.77591413 -12.77624277 -12.77652130 -12.77667288 -12.77679761 -12.77685915 -12.77694944 -12.77700455 -12.77703974 -12.77705476 -12.77707965 -12.77708351 -12.77708834 GEOMETRY CONVERGED