ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:07:02 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.01 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 Mar08-2024 18:07:02 Nodes: 1 Procs: 1 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:07:03 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.82 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 Mar08-2024 18:07:02 Nodes: 1 Procs: 1 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 0 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 Mar08-2024 18:07:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:07:05 Silicon (TZP, 1s frozen) 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 0.52 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 Mar08-2024 18:07:02 Nodes: 1 Procs: 1 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 0 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 Mar08-2024 18:07:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 18:07:05 Nodes: 1 Procs: 1 Mar08-2024 18:07:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:07:06 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 903.8572000000007 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -4.666 -4.616 -4.554 -4.391 -4.321 -4.110 -3.886 -3.852 -3.776 -3.638 -1.810 -1.650 -1.477 -1.347 -1.287 -1.281 -1.044 -0.883 -0.802 -0.785 A A A A A A A A A A A A A A A A A A A A 0.00000000062626 0.00027356164023 0.00011097864278 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 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 0.085267 1.212946 -2.563871 2.270555 -1.038047 -1.336132 1.515275 -1.159308 2.304976 -1.635110 0.038419 2.529957 -2.434746 1.685378 -0.335469 1.354498 -0.246782 -2.928611 2.419965 -1.438555 0.580103 0.053299 -0.418373 3.445432 -2.923799 0.392888 1.044665 -1.112111 2.451648 -1.545283 1.050920 -2.882554 2.496980 2.875880 -1.078291 3.452248 3.673667 0.082054 -1.363610 3.009239 -2.470059 -2.096801 0.998590 2.585924 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Rho 0.3190275E+03 3,-3 11 3 -3 1.050920 -2.882554 2.496980 Rho 0.3192463E+03 3,-3 12 3 -3 2.875880 -1.078291 3.452248 Rho 0.3192365E+03 3,-3 13 3 -3 3.673667 0.082054 -1.363610 Rho 0.3192456E+03 3,-3 14 3 -3 3.009239 -2.470059 -2.096801 Rho 0.3192357E+03 3,-3 15 3 -3 0.998590 2.585924 -3.230148 Rho 0.3192552E+03 3,-3 16 3 -3 -0.983220 0.775757 -3.928902 Rho 0.3192497E+03 3,-3 17 3 -3 -2.962508 3.228455 0.394783 Rho 0.3192391E+03 3,-3 18 3 -3 -3.818525 1.367867 -1.419610 Rho 0.3192388E+03 3,-3 19 3 -3 -1.990157 1.401325 3.630678 Rho 0.3192503E+03 3,-3 20 3 -3 -2.679639 -1.247074 3.177661 Rho 0.3192561E+03 3,-3 21 3 -3 -0.745815 1.648076 1.128099 Rho 0.3187272E+03 3,-3 22 3 -3 1.710610 0.813395 1.798356 Rho 0.3187504E+03 3,-3 23 3 -3 1.108068 0.928930 -0.765326 Rho 0.3187032E+03 3,-3 24 3 -3 1.442181 3.242992 0.696735 Rho 0.3187350E+03 3,-3 25 3 -3 -1.380664 -0.034864 -1.270742 Rho 0.3187270E+03 3,-3 26 3 -3 -2.083829 -2.588048 -0.560252 Rho 0.3187347E+03 3,-3 27 3 -3 -0.532477 -1.062399 1.132305 Rho 0.3187057E+03 3,-3 28 3 -3 0.460359 -1.971797 -1.138120 Rho 0.3187503E+03 3,-3 29 3 -3 0.867938 1.732214 0.694170 Rho 0.1943378E+04 3,-3 30 3 -3 -0.958062 -1.432903 -0.452938 Rho 0.1943377E+04 3,-3 31 3 +3 -1.214485 0.249726 0.389066 Rho 0.1006350E-01 |GRAD(Rho)| 0.2196417E-12 GRAD(Rho)x 0.4125953E-13 GRAD(Rho)y 0.2264173E-13 GRAD(Rho)z -0.2145402E-12 Laplacian 0.4166312E-01 (-1/4)Del**2(Rho)) -0.1041578E-01 Diamond 0.8010092E-03 Metallicity 0.7758483E+00 Ellipticity -0.8907842E+00 Gb(Abramov) 0.8290697E-02 Vb(Abramov) -0.6165615E-02 Hb(Abramov) 0.2125082E-02 Ex_ueg -0.1604664E-02 Ec_ueg -0.3709282E-03 Delta_ex -0.1768989E-02 Delta_ec 0.2074955E-03 Delta_et -0.1767599E-02 Pxc 0.4326076E+01 Qxc -0.8525437E+01 3,+3 32 3 -1 -3.170839 1.512867 -0.912240 Rho 0.1999384E+00 |GRAD(Rho)| 0.7901526E-13 GRAD(Rho)x 0.6014877E-13 GRAD(Rho)y 0.1671952E-13 GRAD(Rho)z 0.4843546E-13 Laplacian 0.7769279E+00 (-1/4)Del**2(Rho)) -0.1942320E+00 Diamond 0.2193661E+01 Metallicity 0.6063539E+01 Ellipticity 0.1805022E-01 Gb(Abramov) 0.3257768E+00 Vb(Abramov) -0.4573217E+00 Hb(Abramov) -0.1315448E+00 Ex_ueg -0.8634688E-01 Ec_ueg -0.1171389E-01 Delta_ex -0.8945852E-01 Delta_ec 0.1793116E-01 Delta_et -0.2452797E+00 Pxc 0.7371322E+01 Qxc -0.4988998E+01 3,-1 33 3 -1 -1.542109 1.659425 0.405167 Rho 0.6790656E-01 |GRAD(Rho)| 0.1464836E-15 GRAD(Rho)x -0.9930106E-16 GRAD(Rho)y 0.1540634E-16 GRAD(Rho)z -0.1065805E-15 Laplacian 0.2604893E+00 (-1/4)Del**2(Rho)) -0.6512232E-01 Diamond 0.1970797E+00 Metallicity 0.2990034E+01 Ellipticity 0.3918463E-01 Gb(Abramov) 0.7586788E-01 Vb(Abramov) -0.8661343E-01 Hb(Abramov) -0.1074556E-01 Ex_ueg -0.2046134E-01 Ec_ueg -0.3426298E-02 Delta_ex -0.2308974E-01 Delta_ec 0.7583461E-02 Delta_et -0.8634538E-01 Pxc 0.5971850E+01 Qxc -0.3044750E+01 3,-1 34 3 -1 -1.880624 0.783601 -0.797750 Rho 0.6972362E-01 |GRAD(Rho)| 0.9710335E-13 GRAD(Rho)x 0.7355752E-13 GRAD(Rho)y -0.3830078E-13 GRAD(Rho)z -0.5051139E-13 Laplacian 0.2684472E+00 (-1/4)Del**2(Rho)) -0.6711179E-01 Diamond 0.2102254E+00 Metallicity 0.3031942E+01 Ellipticity 0.4148141E-01 Gb(Abramov) 0.7865437E-01 Vb(Abramov) -0.9019694E-01 Hb(Abramov) -0.1154258E-01 Ex_ueg -0.2119459E-01 Ec_ueg -0.3531108E-02 Delta_ex -0.2394980E-01 Delta_ec 0.7798575E-02 Delta_et -0.8936040E-01 Pxc 0.6002248E+01 Qxc -0.3071048E+01 3,-1 35 3 +1 -1.769983 0.934614 1.214415 Rho 0.3162819E-01 |GRAD(Rho)| 0.1545517E-16 GRAD(Rho)x -0.1109463E-16 GRAD(Rho)y -0.1742031E-17 GRAD(Rho)z -0.1061775E-16 Laplacian 0.1279673E+00 (-1/4)Del**2(Rho)) -0.3199182E-01 Diamond 0.2223475E-01 Metallicity 0.1703354E+01 Ellipticity -0.3911067E+01 Gb(Abramov) 0.3041011E-01 Vb(Abramov) -0.2882840E-01 Hb(Abramov) 0.1581709E-02 Ex_ueg -0.7387273E-02 Ec_ueg -0.1427893E-02 Delta_ex -0.8406796E-02 Delta_ec 0.2042991E-02 Delta_et -0.1908446E-01 Pxc 0.5173548E+01 Qxc -0.4114944E+01 3,+1 36 3 -1 -1.817789 0.767846 3.114251 Rho 0.1995852E+00 |GRAD(Rho)| 0.1307823E-15 GRAD(Rho)x -0.5007659E-16 GRAD(Rho)y 0.1087455E-15 GRAD(Rho)z 0.5263802E-16 Laplacian 0.7758677E+00 (-1/4)Del**2(Rho)) -0.1939669E+00 Diamond 0.2188176E+01 Metallicity 0.6053959E+01 Ellipticity 0.2620468E-01 Gb(Abramov) 0.3250226E+00 Vb(Abramov) -0.4560782E+00 Hb(Abramov) -0.1310557E+00 Ex_ueg -0.8614358E-01 Ec_ueg -0.1169026E-01 Delta_ex -0.8931073E-01 Delta_ec 0.1794164E-01 Delta_et -0.2454817E+00 Pxc 0.7368831E+01 Qxc -0.4977846E+01 3,-1 37 3 +1 -1.746278 -0.255975 0.343226 Rho 0.1221143E-01 |GRAD(Rho)| 0.1623548E-16 GRAD(Rho)x 0.5936007E-17 GRAD(Rho)y -0.1474515E-16 GRAD(Rho)z 0.3306817E-17 Laplacian 0.4808155E-01 (-1/4)Del**2(Rho)) -0.1202039E-01 Diamond 0.1760841E-02 Metallicity 0.9280664E+00 Ellipticity -0.1379051E+01 Gb(Abramov) 0.9872878E-02 Vb(Abramov) -0.7725368E-02 Hb(Abramov) 0.2147510E-02 Ex_ueg -0.2076860E-02 Ec_ueg -0.4693382E-03 Delta_ex -0.2314345E-02 Delta_ec 0.5169809E-03 Delta_et -0.3974619E-02 Pxc 0.4425081E+01 Qxc -0.4476656E+01 3,+1 38 3 +1 -1.095486 1.162150 -1.512666 Rho 0.3154823E-01 |GRAD(Rho)| 0.2429254E-15 GRAD(Rho)x 0.1983178E-15 GRAD(Rho)y 0.1482470E-16 GRAD(Rho)z -0.1395100E-15 Laplacian 0.1268300E+00 (-1/4)Del**2(Rho)) -0.3170750E-01 Diamond 0.2146327E-01 Metallicity 0.1711392E+01 Ellipticity -0.3515019E+01 Gb(Abramov) 0.3018232E-01 Vb(Abramov) -0.2865715E-01 Hb(Abramov) 0.1525171E-02 Ex_ueg -0.7362383E-02 Ec_ueg -0.1423740E-02 Delta_ex -0.8286740E-02 Delta_ec 0.1954167E-02 Delta_et -0.1824756E-01 Pxc 0.5171157E+01 Qxc -0.4240549E+01 3,+1 39 3 -1 -1.729333 2.071714 -0.973416 Rho 0.1348805E+00 |GRAD(Rho)| 0.6411580E-12 GRAD(Rho)x 0.4411319E-12 GRAD(Rho)y 0.2411273E-12 GRAD(Rho)z -0.3979244E-12 Laplacian 0.4942755E+00 (-1/4)Del**2(Rho)) -0.1235689E+00 Diamond 0.8985581E+00 Metallicity 0.4945682E+01 Ellipticity 0.5741396E-01 Gb(Abramov) 0.1842346E+00 Vb(Abramov) -0.2449004E+00 Hb(Abramov) -0.6066577E-01 Ex_ueg -0.5108783E-01 Ec_ueg -0.7482793E-02 Delta_ex -0.5191601E-01 Delta_ec 0.1321805E-01 Delta_et -0.1738969E+00 Pxc 0.6827374E+01 Qxc -0.3927660E+01 3,-1 40 3 +1 0.213408 -0.010467 0.179758 Rho 0.8338121E-02 |GRAD(Rho)| 0.1874691E-16 GRAD(Rho)x 0.6813533E-17 GRAD(Rho)y 0.1269194E-16 GRAD(Rho)z -0.1199737E-16 Laplacian 0.3129001E-01 (-1/4)Del**2(Rho)) -0.7822501E-02 Diamond 0.1158964E-02 Metallicity 0.7550711E+00 Ellipticity -0.5925221E+01 Gb(Abramov) 0.6199425E-02 Vb(Abramov) -0.4576349E-02 Hb(Abramov) 0.1623076E-02 Ex_ueg -0.1248751E-02 Ec_ueg -0.2932782E-03 Delta_ex -0.1585550E-02 Delta_ec 0.7388784E-03 Delta_et -0.4765328E-02 Pxc 0.4257907E+01 Qxc -0.2145888E+01 3,+1 41 3 +1 -1.080756 0.277077 0.343218 Rho 0.1008588E-01 |GRAD(Rho)| 0.2549719E-16 GRAD(Rho)x 0.3286488E-18 GRAD(Rho)y 0.2280890E-16 GRAD(Rho)z 0.1139090E-16 Laplacian 0.4163662E-01 (-1/4)Del**2(Rho)) -0.1040916E-01 Diamond 0.9698302E-03 Metallicity 0.7792213E+00 Ellipticity -0.1093505E+01 Gb(Abramov) 0.8291277E-02 Vb(Abramov) -0.6173398E-02 Hb(Abramov) 0.2117879E-02 Ex_ueg -0.1609423E-02 Ec_ueg -0.3719437E-03 Delta_ex -0.1829783E-02 Delta_ec 0.3158974E-03 Delta_et -0.2456362E-02 Pxc 0.4327061E+01 Qxc -0.5792334E+01 3,+1 42 3 +3 -0.251176 0.281735 0.082576 Rho 0.7634466E-02 |GRAD(Rho)| 0.1015127E-16 GRAD(Rho)x 0.2724058E-17 GRAD(Rho)y 0.3428789E-17 GRAD(Rho)z -0.9158120E-17 Laplacian 0.3109874E-01 (-1/4)Del**2(Rho)) -0.7774684E-02 Diamond 0.4217774E-03 Metallicity 0.6558958E+00 Ellipticity -0.5919081E+00 Gb(Abramov) 0.6033020E-02 Vb(Abramov) -0.4291356E-02 Hb(Abramov) 0.1741664E-02 Ex_ueg -0.1110256E-02 Ec_ueg -0.2619887E-03 Delta_ex -0.1227770E-02 Delta_ec 0.1680522E-03 Delta_et -0.1340263E-02 Pxc 0.4237802E+01 Qxc -0.7305884E+01 3,+3 43 3 -1 -0.738660 -0.205524 2.993241 Rho 0.1262004E+00 |GRAD(Rho)| 0.4597519E-15 GRAD(Rho)x -0.4557308E-15 GRAD(Rho)y 0.4374078E-16 GRAD(Rho)z -0.4204672E-16 Laplacian 0.4777867E+00 (-1/4)Del**2(Rho)) -0.1194467E+00 Diamond 0.7903308E+00 Metallicity 0.4579453E+01 Ellipticity 0.9045337E-01 Gb(Abramov) 0.1707979E+00 Vb(Abramov) -0.2221491E+00 Hb(Abramov) -0.5135119E-01 Ex_ueg -0.4675191E-01 Ec_ueg -0.6937892E-02 Delta_ex -0.4924539E-01 Delta_ec 0.1272131E-01 Delta_et -0.1650623E+00 Pxc 0.6738633E+01 Qxc -0.3871095E+01 3,-1 44 3 -1 -0.652000 0.556678 -1.886089 Rho 0.5627843E-01 |GRAD(Rho)| 0.5455187E-15 GRAD(Rho)x -0.4891772E-15 GRAD(Rho)y -0.4319360E-16 GRAD(Rho)z 0.2375512E-15 Laplacian 0.2066601E+00 (-1/4)Del**2(Rho)) -0.5166503E-01 Diamond 0.1215929E+00 Metallicity 0.2755877E+01 Ellipticity 0.2773260E-01 Gb(Abramov) 0.5817376E-01 Vb(Abramov) -0.6468250E-01 Hb(Abramov) -0.6508736E-02 Ex_ueg -0.1592848E-01 Ec_ueg -0.2764753E-02 Delta_ex -0.1747400E-01 Delta_ec 0.6057115E-02 Delta_et -0.6581764E-01 Pxc 0.5761268E+01 Qxc -0.2884872E+01 3,-1 45 3 +1 0.069276 -0.825394 2.202113 Rho 0.3184952E-01 |GRAD(Rho)| 0.9498490E-16 GRAD(Rho)x 0.9041806E-16 GRAD(Rho)y 0.5219222E-17 GRAD(Rho)z 0.2862632E-16 Laplacian 0.1302686E+00 (-1/4)Del**2(Rho)) -0.3256716E-01 Diamond 0.1956898E-01 Metallicity 0.1692823E+01 Ellipticity -0.2232551E+01 Gb(Abramov) 0.3089984E-01 Vb(Abramov) -0.2923253E-01 Hb(Abramov) 0.1667313E-02 Ex_ueg -0.7456282E-02 Ec_ueg -0.1439397E-02 Delta_ex -0.8316015E-02 Delta_ec 0.1618564E-02 Delta_et -0.1516146E-01 Pxc 0.5180144E+01 Qxc -0.5137899E+01 3,+1 46 3 +1 -0.492305 0.975347 -0.378874 Rho 0.1009433E-01 |GRAD(Rho)| 0.1395838E-16 GRAD(Rho)x -0.1187262E-16 GRAD(Rho)y -0.6434896E-17 GRAD(Rho)z -0.3531174E-17 Laplacian 0.4169775E-01 (-1/4)Del**2(Rho)) -0.1042444E-01 Diamond 0.9780784E-03 Metallicity 0.7791650E+00 Ellipticity -0.1099205E+01 Gb(Abramov) 0.8303350E-02 Vb(Abramov) -0.6182264E-02 Hb(Abramov) 0.2121086E-02 Ex_ueg -0.1611220E-02 Ec_ueg -0.3723269E-03 Delta_ex -0.1834971E-02 Delta_ec 0.3200661E-03 Delta_et -0.2483916E-02 Pxc 0.4327433E+01 Qxc -0.5733099E+01 3,+1 47 3 -1 -1.154898 0.855701 1.803492 Rho 0.5718158E-01 |GRAD(Rho)| 0.5618164E-13 GRAD(Rho)x -0.2468665E-13 GRAD(Rho)y 0.3978465E-14 GRAD(Rho)z 0.5031022E-13 Laplacian 0.2100829E+00 (-1/4)Del**2(Rho)) -0.5252073E-01 Diamond 0.1262781E+00 Metallicity 0.2783872E+01 Ellipticity 0.2812220E-01 Gb(Abramov) 0.5938232E-01 Vb(Abramov) -0.6624391E-01 Hb(Abramov) -0.6861591E-02 Ex_ueg -0.1627021E-01 Ec_ueg -0.2815529E-02 Delta_ex -0.1783442E-01 Delta_ec 0.6154495E-02 Delta_et -0.6714626E-01 Pxc 0.5778741E+01 Qxc -0.2897788E+01 3,-1 48 3 +1 0.258458 -0.342877 -0.952909 Rho 0.1124446E-01 |GRAD(Rho)| 0.1545506E-12 GRAD(Rho)x 0.1435153E-12 GRAD(Rho)y -0.5130841E-13 GRAD(Rho)z -0.2562592E-13 Laplacian 0.4384914E-01 (-1/4)Del**2(Rho)) -0.1096229E-01 Diamond 0.1412217E-02 Metallicity 0.8869174E+00 Ellipticity -0.1327543E+01 Gb(Abramov) 0.8928630E-02 Vb(Abramov) -0.6894976E-02 Hb(Abramov) 0.2033655E-02 Ex_ueg -0.1860530E-02 Ec_ueg -0.4248040E-03 Delta_ex -0.2057365E-02 Delta_ec 0.4594501E-03 Delta_et -0.3477703E-02 Pxc 0.4379737E+01 Qxc -0.4477886E+01 3,+1 49 3 +1 0.231647 0.266705 1.302742 Rho 0.1118539E-01 |GRAD(Rho)| 0.5193662E-16 GRAD(Rho)x -0.1436907E-16 GRAD(Rho)y -0.4803693E-16 GRAD(Rho)z 0.1354236E-16 Laplacian 0.4357603E-01 (-1/4)Del**2(Rho)) -0.1089401E-01 Diamond 0.1394953E-02 Metallicity 0.8846753E+00 Ellipticity -0.1327205E+01 Gb(Abramov) 0.8868947E-02 Vb(Abramov) -0.6843888E-02 Hb(Abramov) 0.2025059E-02 Ex_ueg -0.1847508E-02 Ec_ueg -0.4220954E-03 Delta_ex -0.2042170E-02 Delta_ec 0.4575294E-03 Delta_et -0.3458079E-02 Pxc 0.4376992E+01 Qxc -0.4463473E+01 3,+1 50 3 -1 1.262601 -2.075352 2.402434 Rho 0.1954803E+00 |GRAD(Rho)| 0.3236280E-13 GRAD(Rho)x 0.2143100E-13 GRAD(Rho)y 0.1884566E-13 GRAD(Rho)z 0.1526119E-13 Laplacian 0.7822203E+00 (-1/4)Del**2(Rho)) -0.1955551E+00 Diamond 0.2132231E+01 Metallicity 0.5800371E+01 Ellipticity 0.1964547E-01 Gb(Abramov) 0.3194187E+00 Vb(Abramov) -0.4432823E+00 Hb(Abramov) -0.1238636E+00 Ex_ueg -0.8378939E-01 Ec_ueg -0.1141613E-01 Delta_ex -0.8942908E-01 Delta_ec 0.1794897E-01 Delta_et -0.2443511E+00 Pxc 0.7339564E+01 Qxc -0.4982408E+01 3,-1 51 3 -1 -1.127683 -0.850961 -0.783122 Rho 0.1316641E+00 |GRAD(Rho)| 0.3463956E-12 GRAD(Rho)x 0.1235503E-13 GRAD(Rho)y -0.3200902E-12 GRAD(Rho)z 0.1318316E-12 Laplacian 0.6687640E+00 (-1/4)Del**2(Rho)) -0.1671910E+00 Diamond 0.1378476E+01 Metallicity 0.3511175E+01 Ellipticity 0.2410716E-01 Gb(Abramov) 0.2093001E+00 Vb(Abramov) -0.2514093E+00 Hb(Abramov) -0.4210914E-01 Ex_ueg -0.4946995E-01 Ec_ueg -0.7280298E-02 Delta_ex -0.7217718E-01 Delta_ec 0.2216570E-01 Delta_et -0.2981912E+00 Pxc 0.6795045E+01 Qxc -0.3256255E+01 3,-1 52 3 -1 -1.427310 -1.911553 -0.495769 Rho 0.1521194E+00 |GRAD(Rho)| 0.1761051E-15 GRAD(Rho)x 0.1215062E-15 GRAD(Rho)y 0.1268857E-15 GRAD(Rho)z 0.1221698E-16 Laplacian 0.8650034E+00 (-1/4)Del**2(Rho)) -0.2162509E+00 Diamond 0.2083009E+01 Metallicity 0.3453314E+01 Ellipticity 0.5001993E-02 Gb(Abramov) 0.2686309E+00 Vb(Abramov) -0.3210110E+00 Hb(Abramov) -0.5238008E-01 Ex_ueg -0.5997418E-01 Ec_ueg -0.8579321E-02 Delta_ex -0.9615029E-01 Delta_ec 0.2711231E-01 Delta_et -0.3739567E+00 Pxc 0.6990551E+01 Qxc -0.3546370E+01 3,-1 53 3 +1 -0.271354 1.796297 -0.465378 Rho 0.1217233E-01 |GRAD(Rho)| 0.2034416E-16 GRAD(Rho)x -0.5710803E-17 GRAD(Rho)y 0.9244563E-17 GRAD(Rho)z -0.1719912E-16 Laplacian 0.4797785E-01 (-1/4)Del**2(Rho)) -0.1199446E-01 Diamond 0.1749382E-02 Metallicity 0.9251141E+00 Ellipticity -0.1376519E+01 Gb(Abramov) 0.9845682E-02 Vb(Abramov) -0.7696903E-02 Hb(Abramov) 0.2148780E-02 Ex_ueg -0.2067998E-02 Ec_ueg -0.4675302E-03 Delta_ex -0.2307370E-02 Delta_ec 0.5159050E-03 Delta_et -0.3963413E-02 Pxc 0.4423238E+01 Qxc -0.4472471E+01 3,+1 54 3 +1 1.716991 -0.020276 0.373321 Rho 0.9506936E-02 |GRAD(Rho)| 0.1200888E-16 GRAD(Rho)x 0.3997969E-17 GRAD(Rho)y -0.1004506E-16 GRAD(Rho)z 0.5227464E-17 Laplacian 0.4079595E-01 (-1/4)Del**2(Rho)) -0.1019899E-01 Diamond 0.1148340E-02 Metallicity 0.7206600E+00 Ellipticity -0.1300121E+01 Gb(Abramov) 0.8024325E-02 Vb(Abramov) -0.5849663E-02 Hb(Abramov) 0.2174662E-02 Ex_ueg -0.1487439E-02 Ec_ueg -0.3457394E-03 Delta_ex -0.1871091E-02 Delta_ec 0.5013014E-03 Delta_et -0.3572711E-02 Pxc 0.4302197E+01 Qxc -0.3732466E+01 3,+1 55 3 +1 1.399005 0.119468 -1.673298 Rho 0.3190573E-01 |GRAD(Rho)| 0.2904969E-16 GRAD(Rho)x -0.8849933E-17 GRAD(Rho)y 0.8109457E-17 GRAD(Rho)z -0.2645373E-16 Laplacian 0.1303866E+00 (-1/4)Del**2(Rho)) -0.3259664E-01 Diamond 0.1954442E-01 Metallicity 0.1696270E+01 Ellipticity -0.2217427E+01 Gb(Abramov) 0.3094654E-01 Vb(Abramov) -0.2929644E-01 Hb(Abramov) 0.1650098E-02 Ex_ueg -0.7473833E-02 Ec_ueg -0.1442320E-02 Delta_ex -0.8320598E-02 Delta_ec 0.1607380E-02 Delta_et -0.1506253E-01 Pxc 0.5181814E+01 Qxc -0.5176498E+01 3,+1 56 3 -1 -2.712156 2.507731 0.053700 Rho 0.1996292E+00 |GRAD(Rho)| 0.4027684E-14 GRAD(Rho)x -0.3698823E-14 GRAD(Rho)y -0.1567377E-14 GRAD(Rho)z -0.2902951E-15 Laplacian 0.7779410E+00 (-1/4)Del**2(Rho)) -0.1944853E+00 Diamond 0.2191411E+01 Metallicity 0.6040043E+01 Ellipticity 0.1841725E-01 Gb(Abramov) 0.3254401E+00 Vb(Abramov) -0.4563949E+00 Hb(Abramov) -0.1309548E+00 Ex_ueg -0.8616891E-01 Ec_ueg -0.1169321E-01 Delta_ex -0.8953271E-01 Delta_ec 0.1794969E-01 Delta_et -0.2454603E+00 Pxc 0.7369142E+01 Qxc -0.4987980E+01 3,-1 57 3 -1 -0.547060 1.848342 -2.017149 Rho 0.1181243E+00 |GRAD(Rho)| 0.6069540E-13 GRAD(Rho)x -0.1912578E-13 GRAD(Rho)y -0.3060308E-13 GRAD(Rho)z 0.4880151E-13 Laplacian 0.4457504E+00 (-1/4)Del**2(Rho)) -0.1114376E+00 Diamond 0.6855514E+00 Metallicity 0.4396292E+01 Ellipticity 0.5937648E-01 Gb(Abramov) 0.1559438E+00 Vb(Abramov) -0.2004499E+00 Hb(Abramov) -0.4450618E-01 Ex_ueg -0.4280592E-01 Ec_ueg -0.6435472E-02 Delta_ex -0.4528641E-01 Delta_ec 0.1216517E-01 Delta_et -0.1562298E+00 Pxc 0.6651558E+01 Qxc -0.3722629E+01 3,-1 58 3 +3 0.894679 -0.456436 0.298617 Rho 0.6103044E-02 |GRAD(Rho)| 0.2158182E-14 GRAD(Rho)x -0.8813615E-15 GRAD(Rho)y -0.1784412E-14 GRAD(Rho)z 0.8347594E-15 Laplacian 0.2359462E-01 (-1/4)Del**2(Rho)) -0.5898654E-02 Diamond 0.2519312E-03 Metallicity 0.5952660E+00 Ellipticity -0.7044142E+00 Gb(Abramov) 0.4517648E-02 Vb(Abramov) -0.3136641E-02 Hb(Abramov) 0.1381007E-02 Ex_ueg -0.8237215E-03 Ec_ueg -0.1946858E-03 Delta_ex -0.8870079E-03 Delta_ec 0.1487967E-03 Delta_et -0.1091525E-02 Pxc 0.4231030E+01 Qxc -0.5961207E+01 3,+3 59 3 -1 0.470605 -1.105034 1.680190 Rho 0.4917981E-01 |GRAD(Rho)| 0.6337927E-16 GRAD(Rho)x -0.5990725E-16 GRAD(Rho)y 0.4919409E-17 GRAD(Rho)z 0.2009607E-16 Laplacian 0.1930371E+00 (-1/4)Del**2(Rho)) -0.4825929E-01 Diamond 0.9620927E-01 Metallicity 0.2356588E+01 Ellipticity 0.1637412E-01 Gb(Abramov) 0.5112740E-01 Vb(Abramov) -0.5399551E-01 Hb(Abramov) -0.2868113E-02 Ex_ueg -0.1330763E-01 Ec_ueg -0.2369587E-02 Delta_ex -0.1584669E-01 Delta_ec 0.5794084E-02 Delta_et -0.6084509E-01 Pxc 0.5616014E+01 Qxc -0.2734977E+01 3,-1 60 3 -1 0.737266 -0.770271 2.889137 Rho 0.1206961E+00 |GRAD(Rho)| 0.1954280E-15 GRAD(Rho)x 0.1572500E-15 GRAD(Rho)y -0.7292276E-16 GRAD(Rho)z -0.9025983E-16 Laplacian 0.4333305E+00 (-1/4)Del**2(Rho)) -0.1083326E+00 Diamond 0.6892518E+00 Metallicity 0.4687586E+01 Ellipticity 0.3693228E-01 Gb(Abramov) 0.1568582E+00 Vb(Abramov) -0.2053837E+00 Hb(Abramov) -0.4852555E-01 Ex_ueg -0.4405305E-01 Ec_ueg -0.6594978E-02 Delta_ex -0.4432109E-01 Delta_ec 0.1189366E-01 Delta_et -0.1535358E+00 Pxc 0.6679787E+01 Qxc -0.3726446E+01 3,-1 61 3 -1 3.012916 -0.436606 -1.348162 Rho 0.1952171E+00 |GRAD(Rho)| 0.3742445E-15 GRAD(Rho)x 0.6326320E-16 GRAD(Rho)y -0.3631264E-15 GRAD(Rho)z -0.6477600E-16 Laplacian 0.7812468E+00 (-1/4)Del**2(Rho)) -0.1953117E+00 Diamond 0.2125418E+01 Metallicity 0.5794574E+01 Ellipticity 0.1971181E-01 Gb(Abramov) 0.3188325E+00 Vb(Abramov) -0.4423533E+00 Hb(Abramov) -0.1235208E+00 Ex_ueg -0.8363903E-01 Ec_ueg -0.1139859E-01 Delta_ex -0.8928201E-01 Delta_ec 0.1792433E-01 Delta_et -0.2439595E+00 Pxc 0.7337667E+01 Qxc -0.4981052E+01 3,-1 62 3 -1 0.201263 1.689696 0.866948 Rho 0.1319299E+00 |GRAD(Rho)| 0.2215258E-12 GRAD(Rho)x 0.2144763E-12 GRAD(Rho)y 0.1223156E-13 GRAD(Rho)z -0.5407406E-13 Laplacian 0.6706599E+00 (-1/4)Del**2(Rho)) -0.1676650E+00 Diamond 0.1385410E+01 Metallicity 0.3513037E+01 Ellipticity 0.2405248E-01 Gb(Abramov) 0.2099455E+00 Vb(Abramov) -0.2522261E+00 Hb(Abramov) -0.4228057E-01 Ex_ueg -0.4960316E-01 Ec_ueg -0.7297007E-02 Delta_ex -0.7241123E-01 Delta_ec 0.2221189E-01 Delta_et -0.2989246E+00 Pxc 0.6797740E+01 Qxc -0.3260021E+01 3,-1 63 3 +1 0.838142 -1.383493 0.362073 Rho 0.9450496E-02 |GRAD(Rho)| 0.1331642E-16 GRAD(Rho)x -0.1259030E-16 GRAD(Rho)y -0.2257766E-17 GRAD(Rho)z -0.3703228E-17 Laplacian 0.4044265E-01 (-1/4)Del**2(Rho)) -0.1011066E-01 Diamond 0.1131042E-02 Metallicity 0.7197769E+00 Ellipticity -0.1302243E+01 Gb(Abramov) 0.7953346E-02 Vb(Abramov) -0.5796028E-02 Hb(Abramov) 0.2157317E-02 Ex_ueg -0.1475677E-02 Ec_ueg -0.3431925E-03 Delta_ex -0.1852754E-02 Delta_ec 0.4982932E-03 Delta_et -0.3544881E-02 Pxc 0.4299851E+01 Qxc -0.3718200E+01 3,+1 64 3 -1 -0.368158 -1.647237 -0.734188 Rho 0.1333519E+00 |GRAD(Rho)| 0.4896414E-12 GRAD(Rho)x -0.4623154E-12 GRAD(Rho)y 0.1087793E-12 GRAD(Rho)z 0.1190810E-12 Laplacian 0.6982314E+00 (-1/4)Del**2(Rho)) -0.1745579E+00 Diamond 0.1481388E+01 Metallicity 0.3435151E+01 Ellipticity 0.2074941E-01 Gb(Abramov) 0.2163107E+00 Vb(Abramov) -0.2580635E+00 Hb(Abramov) -0.4175283E-01 Ex_ueg -0.5031731E-01 Ec_ueg -0.7386473E-02 Delta_ex -0.7580972E-01 Delta_ec 0.2349403E-01 Delta_et -0.3175136E+00 Pxc 0.6812088E+01 Qxc -0.3226766E+01 3,-1 65 3 -1 -0.786200 -1.271627 0.199631 Rho 0.1272276E+00 |GRAD(Rho)| 0.2707919E-15 GRAD(Rho)x 0.6282348E-16 GRAD(Rho)y 0.1710408E-16 GRAD(Rho)z 0.2628477E-15 Laplacian 0.6463380E+00 (-1/4)Del**2(Rho)) -0.1615845E+00 Diamond 0.1286314E+01 Metallicity 0.3431278E+01 Ellipticity 0.3177453E-01 Gb(Abramov) 0.2001299E+00 Vb(Abramov) -0.2386753E+00 Hb(Abramov) -0.3854539E-01 Ex_ueg -0.4725999E-01 Ec_ueg -0.7002116E-02 Delta_ex -0.6931221E-01 Delta_ec 0.2175494E-01 Delta_et -0.2908631E+00 Pxc 0.6749387E+01 Qxc -0.3186044E+01 3,-1 66 3 -1 0.603325 1.072185 -1.612961 Rho 0.9590401E-01 |GRAD(Rho)| 0.9240502E-16 GRAD(Rho)x 0.4147751E-16 GRAD(Rho)y -0.2148923E-17 GRAD(Rho)z 0.8254505E-16 Laplacian 0.3716101E+00 (-1/4)Del**2(Rho)) -0.9290252E-01 Diamond 0.4381541E+00 Metallicity 0.3726092E+01 Ellipticity 0.7357759E-01 Gb(Abramov) 0.1196289E+00 Vb(Abramov) -0.1463553E+00 Hb(Abramov) -0.2672639E-01 Ex_ueg -0.3242157E-01 Ec_ueg -0.5077607E-02 Delta_ex -0.3584132E-01 Delta_ec 0.1041649E-01 Delta_et -0.1282633E+00 Pxc 0.6385208E+01 Qxc -0.3440826E+01 3,-1 67 3 -1 0.754816 0.442009 -2.735748 Rho 0.1279867E+00 |GRAD(Rho)| 0.9018211E-16 GRAD(Rho)x 0.1600553E-16 GRAD(Rho)y -0.8627539E-16 GRAD(Rho)z 0.2081329E-16 Laplacian 0.4851505E+00 (-1/4)Del**2(Rho)) -0.1212876E+00 Diamond 0.8162288E+00 Metallicity 0.4616842E+01 Ellipticity 0.9161728E-01 Gb(Abramov) 0.1741860E+00 Vb(Abramov) -0.2270845E+00 Hb(Abramov) -0.5289843E-01 Ex_ueg -0.4763634E-01 Ec_ueg -0.7049623E-02 Delta_ex -0.5017391E-01 Delta_ec 0.1287548E-01 Delta_et -0.1674574E+00 Pxc 0.6757290E+01 Qxc -0.3896856E+01 3,-1 68 3 -1 1.666262 -0.031819 -1.020658 Rho 0.4991593E-01 |GRAD(Rho)| 0.9493168E-16 GRAD(Rho)x -0.4583295E-16 GRAD(Rho)y 0.7583613E-16 GRAD(Rho)z 0.3406237E-16 Laplacian 0.1964002E+00 (-1/4)Del**2(Rho)) -0.4910006E-01 Diamond 0.9994631E-01 Metallicity 0.2374304E+01 Ellipticity 0.1872564E-01 Gb(Abramov) 0.5216312E-01 Vb(Abramov) -0.5522618E-01 Hb(Abramov) -0.3063061E-02 Ex_ueg -0.1357388E-01 Ec_ueg -0.2410227E-02 Delta_ex -0.1618583E-01 Delta_ec 0.5899312E-02 Delta_et -0.6219313E-01 Pxc 0.5631783E+01 Qxc -0.2743681E+01 3,-1 69 3 -1 1.307010 -1.501467 -1.217673 Rho 0.1048461E+00 |GRAD(Rho)| 0.4247062E-15 GRAD(Rho)x -0.1241073E-15 GRAD(Rho)y -0.3997216E-15 GRAD(Rho)z -0.7207912E-16 Laplacian 0.4265127E+00 (-1/4)Del**2(Rho)) -0.1066282E+00 Diamond 0.5559162E+00 Metallicity 0.3766476E+01 Ellipticity 0.1488290E-01 Gb(Abramov) 0.1380209E+00 Vb(Abramov) -0.1694136E+00 Hb(Abramov) -0.3139269E-01 Ex_ueg -0.3651363E-01 Ec_ueg -0.5619538E-02 Delta_ex -0.4193532E-01 Delta_ec 0.1160553E-01 Delta_et -0.1452886E+00 Pxc 0.6497622E+01 Qxc -0.3613390E+01 3,-1 70 3 -1 2.332797 -1.235958 -0.323578 Rho 0.1261552E+00 |GRAD(Rho)| 0.2340178E-15 GRAD(Rho)x 0.1000592E-15 GRAD(Rho)y -0.1628641E-15 GRAD(Rho)z -0.1350103E-15 Laplacian 0.4974439E+00 (-1/4)Del**2(Rho)) -0.1243610E+00 Diamond 0.8186148E+00 Metallicity 0.4395862E+01 Ellipticity 0.4280357E-01 Gb(Abramov) 0.1740196E+00 Vb(Abramov) -0.2236782E+00 Hb(Abramov) -0.4965863E-01 Ex_ueg -0.4672956E-01 Ec_ueg -0.6935065E-02 Delta_ex -0.5121839E-01 Delta_ec 0.1315895E-01 Delta_et -0.1705769E+00 Pxc 0.6738158E+01 Qxc -0.3892286E+01 3,-1 71 3 -1 -2.194189 -0.646357 2.871704 Rho 0.2042602E+00 |GRAD(Rho)| 0.9295388E-15 GRAD(Rho)x -0.3999080E-15 GRAD(Rho)y -0.8210121E-15 GRAD(Rho)z 0.1733639E-15 Laplacian 0.7756578E+00 (-1/4)Del**2(Rho)) -0.1939144E+00 Diamond 0.2260388E+01 Metallicity 0.6293845E+01 Ellipticity 0.9528800E-02 Gb(Abramov) 0.3326875E+00 Vb(Abramov) -0.4714606E+00 Hb(Abramov) -0.1387731E+00 Ex_ueg -0.8884442E-01 Ec_ueg -0.1200362E-01 Delta_ex -0.8989080E-01 Delta_ec 0.1795276E-01 Delta_et -0.2465275E+00 Pxc 0.7401470E+01 Qxc -0.5007073E+01 3,-1 72 3 -1 -2.296970 0.232062 1.740241 Rho 0.1190932E+00 |GRAD(Rho)| 0.5304805E-16 GRAD(Rho)x 0.4285987E-16 GRAD(Rho)y -0.2646470E-16 GRAD(Rho)z -0.1663573E-16 Laplacian 0.4487430E+00 (-1/4)Del**2(Rho)) -0.1121858E+00 Diamond 0.6970553E+00 Metallicity 0.4426840E+01 Ellipticity 0.6083204E-01 Gb(Abramov) 0.1575619E+00 Vb(Abramov) -0.2029380E+00 Hb(Abramov) -0.4537614E-01 Ex_ueg -0.4327473E-01 Ec_ueg -0.6495513E-02 Delta_ex -0.4568009E-01 Delta_ec 0.1222585E-01 Delta_et -0.1572419E+00 Pxc 0.6662250E+01 Qxc -0.3736353E+01 3,-1 73 3 -1 -0.485255 0.973238 -3.287814 Rho 0.1994271E+00 |GRAD(Rho)| 0.1696448E-10 GRAD(Rho)x -0.1017040E-10 GRAD(Rho)y -0.4276550E-11 GRAD(Rho)z -0.1288673E-10 Laplacian 0.7760030E+00 (-1/4)Del**2(Rho)) -0.1940008E+00 Diamond 0.2186080E+01 Metallicity 0.6044912E+01 Ellipticity 0.2649899E-01 Gb(Abramov) 0.3247868E+00 Vb(Abramov) -0.4555728E+00 Hb(Abramov) -0.1307860E+00 Ex_ueg -0.8605259E-01 Ec_ueg -0.1167969E-01 Delta_ex -0.8930551E-01 Delta_ec 0.1794390E-01 Delta_et -0.2454809E+00 Pxc 0.7367714E+01 Qxc -0.4976930E+01 3,-1 74 3 +3 -0.507391 1.107068 -0.457714 Rho 0.1006686E-01 |GRAD(Rho)| 0.1223228E-16 GRAD(Rho)x 0.1151771E-16 GRAD(Rho)y 0.1655608E-17 GRAD(Rho)z -0.3772281E-17 Laplacian 0.4170811E-01 (-1/4)Del**2(Rho)) -0.1042703E-01 Diamond 0.7972832E-03 Metallicity 0.7754420E+00 Ellipticity -0.8828668E+00 Gb(Abramov) 0.8298944E-02 Vb(Abramov) -0.6170861E-02 Hb(Abramov) 0.2128083E-02 Ex_ueg -0.1605377E-02 Ec_ueg -0.3710805E-03 Delta_ex -0.1769257E-02 Delta_ec 0.2044835E-03 Delta_et -0.1749054E-02 Pxc 0.4326224E+01 Qxc -0.8652323E+01 3,+3 75 3 -1 1.974810 -1.297893 1.387355 Rho 0.1248649E+00 |GRAD(Rho)| 0.1248029E-15 GRAD(Rho)x -0.5895349E-18 GRAD(Rho)y -0.2852299E-16 GRAD(Rho)z -0.1214984E-15 Laplacian 0.4914305E+00 (-1/4)Del**2(Rho)) -0.1228576E+00 Diamond 0.7991368E+00 Metallicity 0.4374062E+01 Ellipticity 0.4197133E-01 Gb(Abramov) 0.1714696E+00 Vb(Abramov) -0.2200815E+00 Hb(Abramov) -0.4861194E-01 Ex_ueg -0.4609341E-01 Ec_ueg -0.6854501E-02 Delta_ex -0.5047901E-01 Delta_ec 0.1303945E-01 Delta_et -0.1687509E+00 Pxc 0.6724546E+01 Qxc -0.3871252E+01 3,-1 76 3 -1 1.781969 -0.611105 -2.160914 Rho 0.1196128E+00 |GRAD(Rho)| 0.1371991E-14 GRAD(Rho)x -0.8470329E-15 GRAD(Rho)y 0.8798673E-15 GRAD(Rho)z -0.6250832E-15 Laplacian 0.4301621E+00 (-1/4)Del**2(Rho)) -0.1075405E+00 Diamond 0.6767334E+00 Metallicity 0.4651689E+01 Ellipticity 0.3577571E-01 Gb(Abramov) 0.1550679E+00 Vb(Abramov) -0.2025952E+00 Hb(Abramov) -0.4752735E-01 Ex_ueg -0.4352667E-01 Ec_ueg -0.6527739E-02 Delta_ex -0.4390172E-01 Delta_ec 0.1182887E-01 Delta_et -0.1524492E+00 Pxc 0.6667956E+01 Qxc -0.3711406E+01 3,-1 77 3 -1 1.592937 -0.125875 2.017130 Rho 0.1049236E+00 |GRAD(Rho)| 0.1831409E-15 GRAD(Rho)x 0.2706778E-16 GRAD(Rho)y -0.1797336E-15 GRAD(Rho)z -0.2244468E-16 Laplacian 0.4267980E+00 (-1/4)Del**2(Rho)) -0.1066995E+00 Diamond 0.5567939E+00 Metallicity 0.3768594E+01 Ellipticity 0.1428166E-01 Gb(Abramov) 0.1381509E+00 Vb(Abramov) -0.1696022E+00 Hb(Abramov) -0.3145136E-01 Ex_ueg -0.3654960E-01 Ec_ueg -0.5624259E-02 Delta_ex -0.4197083E-01 Delta_ec 0.1161167E-01 Delta_et -0.1453862E+00 Pxc 0.6498562E+01 Qxc -0.3614540E+01 3,-1 78 3 -1 -1.068958 -0.527129 1.783791 Rho 0.9491184E-01 |GRAD(Rho)| 0.2785196E-13 GRAD(Rho)x -0.1994373E-13 GRAD(Rho)y -0.8143636E-14 GRAD(Rho)z 0.1765391E-13 Laplacian 0.3665624E+00 (-1/4)Del**2(Rho)) -0.9164059E-01 Diamond 0.4264274E+00 Metallicity 0.3712495E+01 Ellipticity 0.7314359E-01 Gb(Abramov) 0.1177963E+00 Vb(Abramov) -0.1439520E+00 Hb(Abramov) -0.2615568E-01 Ex_ueg -0.3197512E-01 Ec_ueg -0.5017874E-02 Delta_ex -0.3526241E-01 Delta_ec 0.1028578E-01 Delta_et -0.1263719E+00 Pxc 0.6372245E+01 Qxc -0.3428267E+01 3,-1 79 3 -1 2.662487 -1.800243 -1.742492 Rho 0.2025622E+00 |GRAD(Rho)| 0.2722085E-15 GRAD(Rho)x 0.2685298E-15 GRAD(Rho)y -0.4250073E-16 GRAD(Rho)z -0.1352542E-16 Laplacian 0.7605681E+00 (-1/4)Del**2(Rho)) -0.1901420E+00 Diamond 0.2192940E+01 Metallicity 0.6330028E+01 Ellipticity 0.1822887E-01 Gb(Abramov) 0.3273621E+00 Vb(Abramov) -0.4645821E+00 Hb(Abramov) -0.1372201E+00 Ex_ueg -0.8786101E-01 Ec_ueg -0.1188966E-01 Delta_ex -0.8794484E-01 Delta_ec 0.1762812E-01 Delta_et -0.2418606E+00 Pxc 0.7389699E+01 Qxc -0.4988896E+01 3,-1 80 3 -1 1.105325 2.360430 0.692915 Rho 0.1522201E+00 |GRAD(Rho)| 0.5710845E-15 GRAD(Rho)x -0.2154036E-15 GRAD(Rho)y -0.5281649E-15 GRAD(Rho)z -0.2793992E-16 Laplacian 0.8662039E+00 (-1/4)Del**2(Rho)) -0.2165510E+00 Diamond 0.2087689E+01 Metallicity 0.3452338E+01 Ellipticity 0.5629595E-02 Gb(Abramov) 0.2689685E+00 Vb(Abramov) -0.3213860E+00 Hb(Abramov) -0.5241752E-01 Ex_ueg -0.6002718E-01 Ec_ueg -0.8585787E-02 Delta_ex -0.9629995E-01 Delta_ec 0.2714810E-01 Delta_et -0.3745001E+00 Pxc 0.6991459E+01 Qxc -0.3547207E+01 3,-1 81 3 -1 2.238699 -1.114930 2.916670 Rho 0.2026987E+00 |GRAD(Rho)| 0.1816196E-15 GRAD(Rho)x -0.1314053E-15 GRAD(Rho)y -0.3721185E-16 GRAD(Rho)z -0.1197230E-15 Laplacian 0.7606094E+00 (-1/4)Del**2(Rho)) -0.1901523E+00 Diamond 0.2195019E+01 Metallicity 0.6336795E+01 Ellipticity 0.1815840E-01 Gb(Abramov) 0.3275943E+00 Vb(Abramov) -0.4650362E+00 Hb(Abramov) -0.1374419E+00 Ex_ueg -0.8793996E-01 Ec_ueg -0.1189881E-01 Delta_ex -0.8796601E-01 Delta_ec 0.1762798E-01 Delta_et -0.2418788E+00 Pxc 0.7390649E+01 Qxc -0.4990136E+01 3,-1 82 3 -1 1.210522 1.345338 1.148288 Rho 0.1331851E+00 |GRAD(Rho)| 0.1736582E-15 GRAD(Rho)x 0.9333663E-16 GRAD(Rho)y -0.5512982E-16 GRAD(Rho)z 0.1356693E-15 Laplacian 0.6965935E+00 (-1/4)Del**2(Rho)) -0.1741484E+00 Diamond 0.1475113E+01 Metallicity 0.3436051E+01 Ellipticity 0.2106317E-01 Gb(Abramov) 0.2158294E+00 Vb(Abramov) -0.2575104E+00 Hb(Abramov) -0.4168101E-01 Ex_ueg -0.5023339E-01 Ec_ueg -0.7375970E-02 Delta_ex -0.7560361E-01 Delta_ec 0.2343321E-01 Delta_et -0.3165924E+00 Pxc 0.6810411E+01 Qxc -0.3226345E+01 3,-1 83 3 -1 -2.673641 1.004644 0.397233 Rho 0.1336588E+00 |GRAD(Rho)| 0.9454728E-14 GRAD(Rho)x -0.2729621E-14 GRAD(Rho)y -0.6358358E-14 GRAD(Rho)z 0.6443007E-14 Laplacian 0.4900824E+00 (-1/4)Del**2(Rho)) -0.1225206E+00 Diamond 0.8811102E+00 Metallicity 0.4912924E+01 Ellipticity 0.5591769E-01 Gb(Abramov) 0.1820028E+00 Vb(Abramov) -0.2414850E+00 Hb(Abramov) -0.5948220E-01 Ex_ueg -0.5047177E-01 Ec_ueg -0.7405799E-02 Delta_ex -0.5136134E-01 Delta_ec 0.1313146E-01 Delta_et -0.1724962E+00 Pxc 0.6815169E+01 Qxc -0.3911319E+01 3,-1 84 3 -1 0.569944 1.947219 -2.916398 Rho 0.2042802E+00 |GRAD(Rho)| 0.1803406E-15 GRAD(Rho)x 0.3553473E-16 GRAD(Rho)y -0.1051134E-15 GRAD(Rho)z -0.1421660E-15 Laplacian 0.7742971E+00 (-1/4)Del**2(Rho)) -0.1935743E+00 Diamond 0.2256946E+01 Metallicity 0.6305931E+01 Ellipticity 0.9341652E-02 Gb(Abramov) 0.3324939E+00 Vb(Abramov) -0.4714135E+00 Hb(Abramov) -0.1389196E+00 Ex_ueg -0.8885599E-01 Ec_ueg -0.1200496E-01 Delta_ex -0.8973706E-01 Delta_ec 0.1792382E-01 Delta_et -0.2461427E+00 Pxc 0.7401608E+01 Qxc -0.5006580E+01 3,-1 85 3 -1 0.957908 1.400805 0.091043 Rho 0.1269458E+00 |GRAD(Rho)| 0.4885629E-16 GRAD(Rho)x 0.3055401E-16 GRAD(Rho)y -0.2745587E-16 GRAD(Rho)z 0.2644929E-16 Laplacian 0.6452391E+00 (-1/4)Del**2(Rho)) -0.1613098E+00 Diamond 0.1281426E+01 Metallicity 0.3424443E+01 Ellipticity 0.3184723E-01 Gb(Abramov) 0.1996059E+00 Vb(Abramov) -0.2379019E+00 Hb(Abramov) -0.3829609E-01 Ex_ueg -0.4712047E-01 Ec_ueg -0.6984490E-02 Delta_ex -0.6916858E-01 Delta_ec 0.2174421E-01 Delta_et -0.2906079E+00 Pxc 0.6746444E+01 Qxc -0.3181012E+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 67 57 84 73 66 44 76 70 61 79 68 69 75 60 50 81 77 59 43 72 36 71 47 78 83 39 56 32 33 34 62 82 85 80 51 52 65 64 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 21 22 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 25 25 25 25 28 28 29 30 1.968448 2.001404 1.778525 1.787767 2.088433 2.319088 2.000312 1.963335 1.795578 1.781833 2.355036 2.046438 1.967646 1.996747 1.795012 1.781585 2.046063 2.361745 1.974203 1.998114 1.787500 1.778497 2.312369 2.093091 1.953067 1.949405 1.786865 1.786342 2.235154 2.223749 1.673192 1.665399 1.683168 1.616234 1.673890 1.616549 1.682674 1.664872 1.969104 2.002157 1.778608 1.788021 2.089278 2.320109 2.000904 1.964037 1.795812 1.781856 2.355819 2.047848 1.968342 1.997284 1.795251 1.781609 2.047472 2.362546 1.974852 1.998784 1.787689 1.778587 2.313394 2.093928 1.953724 1.950042 1.786914 1.786390 2.236013 2.224614 1.673433 1.665554 1.683358 1.616246 1.674132 1.616578 1.682871 1.665029 25 25 23 22 25 27 24 23 23 21 27 25 23 23 24 21 25 27 23 23 21 22 27 25 23 23 21 21 25 25 22 21 22 21 21 21 21 21 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 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O Si O O Si O O 2.1573 -0.9613 2.0771 -0.9428 2.0765 -0.9609 2.1556 -0.9686 2.1507 -0.9685 -0.8491 -0.8521 -0.8491 -0.8521 -0.8459 -0.8493 -0.8563 -0.8567 -0.8494 -0.8451 -1.0754 -1.0144 -1.0853 -1.1596 1.6796 -1.0751 -1.1602 1.6789 -1.0836 -1.0148 2.0019 1.9326 2.0314 1.9301 2.0321 1.9325 2.0031 1.9375 2.0033 1.9378 1.9468 1.9491 1.9468 1.9490 1.9502 1.9495 1.9477 1.9478 1.9495 1.9502 1.8987 1.8973 1.8984 1.8915 2.3653 1.8987 1.8915 2.3657 1.8983 1.8972 6.1244 5.0029 6.1591 4.9887 6.1595 5.0028 6.1256 5.0037 6.1318 5.0033 4.8787 4.8775 4.8788 4.8778 4.8700 4.8754 4.8840 4.8843 4.8754 4.8692 5.1512 5.0933 5.1597 5.2499 7.3534 5.1509 5.2504 7.3537 5.1581 5.0937 3.7164 0.0258 3.7324 0.0240 3.7319 0.0257 3.7158 0.0274 3.7142 0.0275 0.0235 0.0254 0.0235 0.0254 0.0257 0.0244 0.0245 0.0246 0.0244 0.0257 0.0255 0.0239 0.0272 0.0182 0.6016 0.0256 0.0182 0.6017 0.0271 0.0239 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 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O Si O O Si O O 3.145943 -1.245817 3.156162 -1.250400 3.155390 -1.245401 3.145374 -1.248426 3.146086 -1.248104 -1.142053 -1.149108 -1.142054 -1.149202 -1.135567 -1.142455 -1.148926 -1.149698 -1.142551 -1.135052 -1.182991 -1.170986 -1.181929 -1.238855 1.737844 -1.183445 -1.239458 1.737567 -1.180678 -1.171207 2.365474 -1.018147 2.376789 -0.961610 2.376462 -1.018076 2.365349 -0.990087 2.356696 -0.989729 -0.981480 -0.968828 -0.981698 -0.969092 -0.949070 -0.972062 -0.975613 -0.975483 -0.971713 -0.949188 -0.928370 -1.014356 -0.850296 -1.252220 1.461486 -0.927550 -1.252914 1.461078 -0.851591 -1.014159 2.458857 -1.078922 2.491959 -1.066688 2.490363 -1.076386 2.457690 -1.065587 2.454894 -1.068250 -0.979683 -0.950717 -0.981234 -0.949517 -0.934387 -0.969831 -0.967896 -0.968583 -0.968349 -0.933216 -0.985320 -1.056322 -0.934983 -1.221998 1.502611 -0.976501 -1.225875 1.508042 -0.944921 -1.059248 2.61863000 -6.32279643 -4.38475042 8.12779270 -7.32544852 21.74784283 11.18437847 18.78928585 18.34745564 -11.46383732 -174.9894 221.3027 16.2680 -237.5629 -90.6061 -265.5876 Mar08-2024 18:07:02 Nodes: 1 Procs: 1 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 0 Mar08-2024 18:07:03 Nodes: 1 Procs: 1 Mar08-2024 18:07:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 18:07:05 Nodes: 1 Procs: 1 Mar08-2024 18:07:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 18:07:06 Nodes: 1 Procs: 24 *** (NO TITLE) *** -8 -9.69007354 -9.74680432 -9.75260181 -9.75770155 -9.75917027 -9.75937047 -9.75953877 -9.75982155 -9.75990186 -9.76009553 -9.76015138 -9.76016574 GEOMETRY CONVERGED