ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:21:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.04 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 01:21:17 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:21:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 0.66 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 01:21:17 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 0 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:21:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.80 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 01:21:17 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 0 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 01:21:19 Nodes: 1 Procs: 1 Mar05-2024 01:21:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:21:21 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) 0.46 0.02 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 01:21:17 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 0 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 01:21:19 Nodes: 1 Procs: 1 Mar05-2024 01:21:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 01:21:21 Nodes: 1 Procs: 1 Mar05-2024 01:21:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:21:22 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 01:21:20 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 01:21:21 1 1 Oxygen TZP 1s t21.Si ADF 2019 Mar05-2024 01:21:18 1 1 Silicon TZP 1s t21.H ADF 2019 Mar05-2024 01:21:18 1 1 Hydrogen TZP 1 1 -12.74151353 0.11714643 0.00100000 F 0.03138164 0.00066667 F 0.11714643 0.03138164 0.10995695 0.01000000 F 0.02130962 0.00666667 F Cartesian 1387.526899999999 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2 2 -12.76687161 0.03644586 0.00100000 F 0.01283129 0.00066667 F 0.03644586 0.01283129 0.02231538 0.01000000 F 0.00776618 0.00666667 F Cartesian 1387.526899999999 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0.1045289E+00 (-1/4)Del**2(Rho)) -0.2613222E-01 Diamond 0.1577530E-01 Metallicity 0.1577835E+01 Ellipticity -0.6737497E+01 Gb(Abramov) 0.2429353E-01 Vb(Abramov) -0.2245485E-01 Hb(Abramov) 0.1838685E-02 Ex_ueg -0.5910163E-02 Ec_ueg -0.1177494E-02 Delta_ex -0.6696196E-02 Delta_ec 0.1909284E-02 Delta_et -0.1710941E-01 Pxc 0.5019274E+01 Qxc -0.3507176E+01 3,+1 45 3 -1 -1.653613 -0.566937 -0.192439 Rho 0.7329074E-02 |GRAD(Rho)| 0.2425749E-16 GRAD(Rho)x 0.2124359E-16 GRAD(Rho)y 0.5060175E-17 GRAD(Rho)z -0.1056081E-16 Laplacian 0.3055415E-01 (-1/4)Del**2(Rho)) -0.7638537E-02 Diamond 0.1571311E-02 Metallicity 0.6236748E+00 Ellipticity 0.6569912E+00 Gb(Abramov) 0.5886352E-02 Vb(Abramov) -0.4134167E-02 Hb(Abramov) 0.1752185E-02 Ex_ueg -0.1051439E-02 Ec_ueg -0.2484794E-03 Delta_ex -0.1850339E-02 Delta_ec 0.1339585E-02 Delta_et -0.8013627E-02 Pxc 0.4231492E+01 Qxc -0.1381278E+01 3,-1 46 3 +1 -1.504559 -0.360639 0.100506 Rho 0.6986839E-02 |GRAD(Rho)| 0.4907615E-17 GRAD(Rho)x 0.3294958E-17 GRAD(Rho)y 0.1980363E-17 GRAD(Rho)z -0.3050589E-17 Laplacian 0.2996190E-01 (-1/4)Del**2(Rho)) -0.7490474E-02 Diamond 0.9393635E-03 Metallicity 0.5872799E+00 Ellipticity -0.2019862E+01 Gb(Abramov) 0.5726817E-02 Vb(Abramov) -0.3963160E-02 Hb(Abramov) 0.1763657E-02 Ex_ueg -0.9864901E-03 Ec_ueg -0.2333917E-03 Delta_ex -0.1498427E-02 Delta_ec 0.7771159E-03 Delta_et -0.4728630E-02 Pxc 0.4226757E+01 Qxc -0.1928190E+01 3,+1 47 3 -1 -1.752605 -0.669772 2.668451 Rho 0.1221678E+00 |GRAD(Rho)| 0.1936318E-15 GRAD(Rho)x 0.1306464E-15 GRAD(Rho)y -0.2012550E-17 GRAD(Rho)z 0.1429012E-15 Laplacian 0.5195986E+00 (-1/4)Del**2(Rho)) -0.1298996E+00 Diamond 0.8271074E+00 Metallicity 0.3989081E+01 Ellipticity 0.2503802E-01 Gb(Abramov) 0.1729631E+00 Vb(Abramov) -0.2160266E+00 Hb(Abramov) -0.4306349E-01 Ex_ueg -0.4477070E-01 Ec_ueg -0.6686458E-02 Delta_ex -0.5314724E-01 Delta_ec 0.1395276E-01 Delta_et -0.1800617E+00 Pxc 0.6695727E+01 Qxc -0.3809083E+01 3,-1 48 3 +1 -0.056668 0.008657 2.888512 Rho 0.4397284E-02 |GRAD(Rho)| 0.1946988E-15 GRAD(Rho)x -0.1531903E-15 GRAD(Rho)y 0.1178497E-15 GRAD(Rho)z -0.2349004E-16 Laplacian 0.1781251E-01 (-1/4)Del**2(Rho)) -0.4453127E-02 Diamond 0.3395393E-03 Metallicity 0.4565928E+00 Ellipticity -0.2398723E+01 Gb(Abramov) 0.3307629E-02 Vb(Abramov) -0.2162131E-02 Hb(Abramov) 0.1145498E-02 Ex_ueg -0.5320647E-03 Ec_ueg -0.1210684E-03 Delta_ex -0.8531338E-03 Delta_ec 0.5412292E-03 Delta_et -0.2836008E-02 Pxc 0.4394744E+01 Qxc -0.1576289E+01 3,+1 49 3 -1 -1.594861 0.562368 1.695803 Rho 0.5062371E-01 |GRAD(Rho)| 0.1454687E-13 GRAD(Rho)x -0.8462668E-14 GRAD(Rho)y -0.2817000E-14 GRAD(Rho)z 0.1149170E-13 Laplacian 0.2020883E+00 (-1/4)Del**2(Rho)) -0.5052209E-01 Diamond 0.1041849E+00 Metallicity 0.2362264E+01 Ellipticity 0.2134543E-01 Gb(Abramov) 0.5357248E-01 Vb(Abramov) -0.5662287E-01 Hb(Abramov) -0.3050392E-02 Ex_ueg -0.1383111E-01 Ec_ueg -0.2449379E-02 Delta_ex -0.1668640E-01 Delta_ec 0.6020843E-02 Delta_et -0.6369422E-01 Pxc 0.5646781E+01 Qxc -0.2771440E+01 3,-1 50 3 -1 -1.970102 0.775906 2.900214 Rho 0.1614327E+00 |GRAD(Rho)| 0.2555282E-15 GRAD(Rho)x -0.1815225E-15 GRAD(Rho)y -0.1756543E-15 GRAD(Rho)z -0.3859760E-16 Laplacian 0.6138167E+00 (-1/4)Del**2(Rho)) -0.1534542E+00 Diamond 0.1359078E+01 Metallicity 0.5373123E+01 Ellipticity 0.7779754E-01 Gb(Abramov) 0.2397242E+00 Vb(Abramov) -0.3259941E+00 Hb(Abramov) -0.8626997E-01 Ex_ueg -0.6491927E-01 Ec_ueg -0.9179341E-02 Delta_ex -0.6712918E-01 Delta_ec 0.1529666E-01 Delta_et -0.2056416E+00 Pxc 0.7072323E+01 Qxc -0.4388485E+01 3,-1 51 3 +1 -2.106864 1.294775 1.236210 Rho 0.2415889E-01 |GRAD(Rho)| 0.2064477E-16 GRAD(Rho)x 0.1883829E-16 GRAD(Rho)y 0.1466367E-17 GRAD(Rho)z -0.8317163E-17 Laplacian 0.8960722E-01 (-1/4)Del**2(Rho)) -0.2240181E-01 Diamond 0.1098794E-01 Metallicity 0.1552620E+01 Ellipticity -0.3980011E+01 Gb(Abramov) 0.2073145E-01 Vb(Abramov) -0.1906110E-01 Hb(Abramov) 0.1670353E-02 Ex_ueg -0.5158076E-02 Ec_ueg -0.1046460E-02 Delta_ex -0.5500555E-02 Delta_ec 0.1481512E-02 Delta_et -0.1297826E-01 Pxc 0.4929074E+01 Qxc -0.3712799E+01 3,+1 52 3 +1 0.164921 1.080362 -1.502595 Rho 0.2866160E-01 |GRAD(Rho)| 0.1432648E-14 GRAD(Rho)x -0.7676405E-15 GRAD(Rho)y -0.1179403E-14 GRAD(Rho)z 0.2687297E-15 Laplacian 0.1028283E+00 (-1/4)Del**2(Rho)) -0.2570706E-01 Diamond 0.1279857E-01 Metallicity 0.1798877E+01 Ellipticity -0.2459049E+01 Gb(Abramov) 0.2484535E-01 Vb(Abramov) -0.2398363E-01 Hb(Abramov) 0.8617145E-03 Ex_ueg -0.6478169E-02 Ec_ueg -0.1274780E-02 Delta_ex -0.6323199E-02 Delta_ec 0.1189636E-02 Delta_et -0.1092496E-01 Pxc 0.5081795E+01 Qxc -0.5315238E+01 3,+1 53 3 -1 0.263057 1.275754 -1.612204 Rho 0.2916233E-01 |GRAD(Rho)| 0.3786818E-16 GRAD(Rho)x -0.3489575E-16 GRAD(Rho)y 0.2075231E-19 GRAD(Rho)z -0.1470666E-16 Laplacian 0.1066460E+00 (-1/4)Del**2(Rho)) -0.2666151E-01 Diamond 0.2133865E-01 Metallicity 0.1785276E+01 Ellipticity 0.9554331E+00 Gb(Abramov) 0.2570736E-01 Vb(Abramov) -0.2475322E-01 Hb(Abramov) 0.9541421E-03 Ex_ueg -0.6629508E-02 Ec_ueg -0.1300481E-02 Delta_ex -0.7274855E-02 Delta_ec 0.2456265E-02 Delta_et -0.2242974E-01 Pxc 0.5097738E+01 Qxc -0.2961754E+01 3,-1 54 3 +3 1.326615 1.239152 1.205297 Rho 0.5214289E-02 |GRAD(Rho)| 0.4175540E-16 GRAD(Rho)x -0.2285898E-16 GRAD(Rho)y 0.3410264E-16 GRAD(Rho)z -0.7615120E-17 Laplacian 0.1989143E-01 (-1/4)Del**2(Rho)) -0.4972858E-02 Diamond 0.1434014E-03 Metallicity 0.5431739E+00 Ellipticity -0.3256020E+00 Gb(Abramov) 0.3765426E-02 Vb(Abramov) -0.2557995E-02 Hb(Abramov) 0.1207432E-02 Ex_ueg -0.6677981E-03 Ec_ueg -0.1561461E-03 Delta_ex -0.6920249E-03 Delta_ec 0.8177609E-04 Delta_et -0.6688530E-03 Pxc 0.4276750E+01 Qxc -0.8462436E+01 3,+3 55 3 +1 0.643187 1.882159 0.730975 Rho 0.9683856E-02 |GRAD(Rho)| 0.1229879E-16 GRAD(Rho)x -0.9665165E-17 GRAD(Rho)y -0.7039890E-17 GRAD(Rho)z 0.2878333E-17 Laplacian 0.3841155E-01 (-1/4)Del**2(Rho)) -0.9602888E-02 Diamond 0.1110903E-02 Metallicity 0.7892814E+00 Ellipticity -0.1385909E+01 Gb(Abramov) 0.7665156E-02 Vb(Abramov) -0.5727423E-02 Hb(Abramov) 0.1937733E-02 Ex_ueg -0.1524461E-02 Ec_ueg -0.3537321E-03 Delta_ex -0.1771030E-02 Delta_ec 0.4734183E-03 Delta_et -0.3388020E-02 Pxc 0.4309648E+01 Qxc -0.3740941E+01 3,+1 56 3 -1 -0.360579 1.713247 1.802039 Rho 0.6490686E-01 |GRAD(Rho)| 0.2597309E-15 GRAD(Rho)x -0.1321215E-15 GRAD(Rho)y -0.9687008E-16 GRAD(Rho)z -0.2015447E-15 Laplacian 0.2503807E+00 (-1/4)Del**2(Rho)) -0.6259518E-01 Diamond 0.1785881E+00 Metallicity 0.2885116E+01 Ellipticity 0.1824845E-01 Gb(Abramov) 0.7182918E-01 Vb(Abramov) -0.8106317E-01 Hb(Abramov) -0.9233995E-02 Ex_ueg -0.1926515E-01 Ec_ueg -0.3254085E-02 Delta_ex -0.2195015E-01 Delta_ec 0.7316007E-02 Delta_et -0.8239153E-01 Pxc 0.5920299E+01 Qxc -0.3000291E+01 3,-1 57 3 -1 -0.283428 2.145256 -2.893011 Rho 0.2236138E+00 |GRAD(Rho)| 0.7300128E-15 GRAD(Rho)x -0.3085639E-15 GRAD(Rho)y -0.6115442E-15 GRAD(Rho)z 0.2524294E-15 Laplacian 0.8388249E+00 (-1/4)Del**2(Rho)) -0.2097062E+00 Diamond 0.2704729E+01 Metallicity 0.6767677E+01 Ellipticity 0.3756477E-01 Gb(Abramov) 0.3763415E+00 Vb(Abramov) -0.5429767E+00 Hb(Abramov) -0.1666353E+00 Ex_ueg -0.1002421E+00 Ec_ueg -0.1331374E-01 Delta_ex -0.9938310E-01 Delta_ec 0.1870817E-01 Delta_et -0.2575073E+00 Pxc 0.7529216E+01 Qxc -0.5312284E+01 3,-1 58 3 -1 -0.785108 1.880248 2.998243 Rho 0.9643134E-01 |GRAD(Rho)| 0.9794395E-16 GRAD(Rho)x 0.8323285E-16 GRAD(Rho)y -0.2856534E-16 GRAD(Rho)z 0.4300386E-16 Laplacian 0.3662651E+00 (-1/4)Del**2(Rho)) -0.9156627E-01 Diamond 0.4377955E+00 Metallicity 0.3815177E+01 Ellipticity 0.3081084E-01 Gb(Abramov) 0.1192678E+00 Vb(Abramov) -0.1469693E+00 Hb(Abramov) -0.2770149E-01 Ex_ueg -0.3265948E-01 Ec_ueg -0.5109387E-02 Delta_ex -0.3542595E-01 Delta_ec 0.1035296E-01 Delta_et -0.1277364E+00 Pxc 0.6392055E+01 Qxc -0.3421819E+01 3,-1 59 3 -1 0.685052 -1.627866 1.894343 Rho 0.2666778E-01 |GRAD(Rho)| 0.7511268E-16 GRAD(Rho)x 0.2697539E-16 GRAD(Rho)y 0.2913579E-16 GRAD(Rho)z -0.6376009E-16 Laplacian 0.1034602E+00 (-1/4)Del**2(Rho)) -0.2586505E-01 Diamond 0.2132185E-01 Metallicity 0.1585445E+01 Ellipticity 0.2434580E+00 Gb(Abramov) 0.2407797E-01 Vb(Abramov) -0.2229089E-01 Hb(Abramov) 0.1787080E-02 Ex_ueg -0.5884383E-02 Ec_ueg -0.1173046E-02 Delta_ex -0.7197733E-02 Delta_ec 0.2917727E-02 Delta_et -0.2594858E-01 Pxc 0.5016329E+01 Qxc -0.2466897E+01 3,-1 60 3 +3 2.453427 0.078423 0.064913 Rho 0.5143636E-02 |GRAD(Rho)| 0.6407086E-17 GRAD(Rho)x -0.5821384E-17 GRAD(Rho)y 0.3666462E-18 GRAD(Rho)z -0.2651003E-17 Laplacian 0.2110201E-01 (-1/4)Del**2(Rho)) -0.5275502E-02 Diamond 0.2424916E-03 Metallicity 0.5005027E+00 Ellipticity -0.3162181E+00 Gb(Abramov) 0.3957068E-02 Vb(Abramov) -0.2638635E-02 Hb(Abramov) 0.1318433E-02 Ex_ueg -0.6557607E-03 Ec_ueg -0.1530993E-03 Delta_ex -0.8146661E-03 Delta_ec 0.2355138E-03 Delta_et -0.1462834E-02 Pxc 0.4283238E+01 Qxc -0.3459102E+01 3,+3 61 3 +1 1.910763 1.791344 1.813416 Rho 0.9963247E-02 |GRAD(Rho)| 0.1207381E-16 GRAD(Rho)x 0.5806250E-17 GRAD(Rho)y -0.9717674E-17 GRAD(Rho)z 0.4198958E-17 Laplacian 0.4619603E-01 (-1/4)Del**2(Rho)) -0.1154901E-01 Diamond 0.1507465E-02 Metallicity 0.6881397E+00 Ellipticity -0.1322361E+01 Gb(Abramov) 0.9023894E-02 Vb(Abramov) -0.6498780E-02 Hb(Abramov) 0.2525114E-02 Ex_ueg -0.1583384E-02 Ec_ueg -0.3663811E-03 Delta_ex -0.2189700E-02 Delta_ec 0.6476464E-03 Delta_et -0.4598306E-02 Pxc 0.4321686E+01 Qxc -0.3381011E+01 3,+1 62 3 +1 0.976374 2.849065 -1.729747 Rho 0.4948413E-02 |GRAD(Rho)| 0.7476395E-17 GRAD(Rho)x -0.4466229E-17 GRAD(Rho)y -0.2661927E-17 GRAD(Rho)z -0.5372470E-17 Laplacian 0.1966223E-01 (-1/4)Del**2(Rho)) -0.4915557E-02 Diamond 0.2950070E-03 Metallicity 0.5036053E+00 Ellipticity -0.1399138E+01 Gb(Abramov) 0.3689621E-02 Vb(Abramov) -0.2463686E-02 Hb(Abramov) 0.1225936E-02 Ex_ueg -0.6227871E-03 Ec_ueg -0.1446935E-03 Delta_ex -0.8276598E-03 Delta_ec 0.3549541E-03 Delta_et -0.2028638E-02 Pxc 0.4304183E+01 Qxc -0.2331738E+01 3,+1 63 3 -1 0.722401 2.801251 1.968959 Rho 0.1540560E+00 |GRAD(Rho)| 0.5777959E-15 GRAD(Rho)x -0.4830121E-15 GRAD(Rho)y -0.2485262E-15 GRAD(Rho)z 0.1969318E-15 Laplacian 0.6478739E+00 (-1/4)Del**2(Rho)) -0.1619685E+00 Diamond 0.1339169E+01 Metallicity 0.4708910E+01 Ellipticity 0.1773698E-01 Gb(Abramov) 0.2350948E+00 Vb(Abramov) -0.3082211E+00 Hb(Abramov) -0.7312634E-01 Ex_ueg -0.6099439E-01 Ec_ueg -0.8703660E-02 Delta_ex -0.6987554E-01 Delta_ec 0.1604581E-01 Delta_et -0.2137034E+00 Pxc 0.7007901E+01 Qxc -0.4354753E+01 3,-1 64 3 -1 0.915084 3.499477 -2.082879 Rho 0.6966446E-02 |GRAD(Rho)| 0.8388919E-17 GRAD(Rho)x -0.3309325E-17 GRAD(Rho)y -0.2118167E-17 GRAD(Rho)z -0.7411862E-17 Laplacian 0.2735946E-01 (-1/4)Del**2(Rho)) -0.6839866E-02 Diamond 0.1455494E-02 Metallicity 0.6400163E+00 Ellipticity 0.1452514E+00 Gb(Abramov) 0.5289515E-02 Vb(Abramov) -0.3739164E-02 Hb(Abramov) 0.1550351E-02 Ex_ueg -0.9826527E-03 Ec_ueg -0.2324944E-03 Delta_ex -0.1726092E-02 Delta_ec 0.1350002E-02 Delta_et -0.7909442E-02 Pxc 0.4226566E+01 Qxc -0.1278585E+01 3,-1 65 3 -1 0.101624 2.999556 3.338008 Rho 0.2326490E+00 |GRAD(Rho)| 0.3342085E-15 GRAD(Rho)x -0.2634442E-16 GRAD(Rho)y -0.2242672E-15 GRAD(Rho)z -0.2463849E-15 Laplacian 0.8613632E+00 (-1/4)Del**2(Rho)) -0.2153408E+00 Diamond 0.2925947E+01 Metallicity 0.7040372E+01 Ellipticity 0.8550953E-02 Gb(Abramov) 0.3962404E+00 Vb(Abramov) -0.5771400E+00 Hb(Abramov) -0.1808996E+00 Ex_ueg -0.1056785E+00 Ec_ueg -0.1393244E-01 Delta_ex -0.1031823E+00 Delta_ec 0.1911898E-01 Delta_et -0.2641592E+00 Pxc 0.7585068E+01 Qxc -0.5396853E+01 3,-1 66 3 -1 2.755622 -2.022728 0.764089 Rho 0.5939433E-01 |GRAD(Rho)| 0.9620117E-13 GRAD(Rho)x -0.5759790E-13 GRAD(Rho)y -0.4959931E-13 GRAD(Rho)z -0.5896657E-13 Laplacian 0.2359463E+00 (-1/4)Del**2(Rho)) -0.5898658E-01 Diamond 0.1527810E+00 Metallicity 0.2640634E+01 Ellipticity 0.9998639E-02 Gb(Abramov) 0.6528471E-01 Vb(Abramov) -0.7158285E-01 Hb(Abramov) -0.6298138E-02 Ex_ueg -0.1711506E-01 Ec_ueg -0.2940383E-02 Delta_ex -0.2034311E-01 Delta_ec 0.7120680E-02 Delta_et -0.7853309E-01 Pxc 0.5820689E+01 Qxc -0.2856905E+01 3,-1 67 3 -1 1.561585 -2.946316 0.791938 Rho 0.1040465E+00 |GRAD(Rho)| 0.1342155E-15 GRAD(Rho)x -0.3987153E-16 GRAD(Rho)y 0.6643449E-16 GRAD(Rho)z -0.1095925E-15 Laplacian 0.3988422E+00 (-1/4)Del**2(Rho)) -0.9971055E-01 Diamond 0.5281111E+00 Metallicity 0.3976713E+01 Ellipticity 0.2554596E-01 Gb(Abramov) 0.1325604E+00 Vb(Abramov) -0.1654103E+00 Hb(Abramov) -0.3284985E-01 Ex_ueg -0.3614277E-01 Ec_ueg -0.5570817E-02 Delta_ex -0.3935571E-01 Delta_ec 0.1124891E-01 Delta_et -0.1411189E+00 Pxc 0.6487876E+01 Qxc -0.3498626E+01 3,-1 68 3 -1 1.411735 -2.777496 -0.666521 Rho 0.2310404E+00 |GRAD(Rho)| 0.4691673E-14 GRAD(Rho)x -0.9678131E-15 GRAD(Rho)y 0.1703580E-14 GRAD(Rho)z -0.4262975E-14 Laplacian 0.8737346E+00 (-1/4)Del**2(Rho)) -0.2184337E+00 Diamond 0.2931843E+01 Metallicity 0.6860886E+01 Ellipticity 0.1984576E-01 Gb(Abramov) 0.3953972E+00 Vb(Abramov) -0.5723607E+00 Hb(Abramov) -0.1769635E+00 Ex_ueg -0.1047054E+00 Ec_ueg -0.1382196E-01 Delta_ex -0.1044113E+00 Delta_ec 0.1931846E-01 Delta_et -0.2663550E+00 Pxc 0.7575291E+01 Qxc -0.5404742E+01 3,-1 69 3 +1 1.435002 -1.106246 2.249252 Rho 0.1671398E-01 |GRAD(Rho)| 0.1392353E-16 GRAD(Rho)x -0.3869984E-18 GRAD(Rho)y 0.2842058E-17 GRAD(Rho)z 0.1362489E-16 Laplacian 0.5634071E-01 (-1/4)Del**2(Rho)) -0.1408518E-01 Diamond 0.3781239E-02 Metallicity 0.1336361E+01 Ellipticity -0.2449804E+01 Gb(Abramov) 0.1252727E-01 Vb(Abramov) -0.1096935E-01 Hb(Abramov) 0.1557912E-02 Ex_ueg -0.3156154E-02 Ec_ueg -0.6813334E-03 Delta_ex -0.3066699E-02 Delta_ec 0.8046122E-03 Delta_et -0.6488858E-02 Pxc 0.4632319E+01 Qxc -0.3811400E+01 3,+1 70 3 +1 1.655351 -0.278910 -0.557110 Rho 0.1078004E-01 |GRAD(Rho)| 0.4642687E-16 GRAD(Rho)x 0.1848403E-16 GRAD(Rho)y 0.2073587E-16 GRAD(Rho)z -0.3719971E-16 Laplacian 0.4064501E-01 (-1/4)Del**2(Rho)) -0.1016125E-01 Diamond 0.1422997E-02 Metallicity 0.8918802E+00 Ellipticity -0.1542754E+01 Gb(Abramov) 0.8284604E-02 Vb(Abramov) -0.6407957E-02 Hb(Abramov) 0.1876647E-02 Ex_ueg -0.1758783E-02 Ec_ueg -0.4035483E-03 Delta_ex -0.1948027E-02 Delta_ec 0.5376087E-03 Delta_et -0.3918194E-02 Pxc 0.4358295E+01 Qxc -0.3623504E+01 3,+1 71 3 -1 1.894723 -0.471701 1.615761 Rho 0.3634973E-01 |GRAD(Rho)| 0.8404927E-16 GRAD(Rho)x -0.6423877E-16 GRAD(Rho)y -0.9142556E-17 GRAD(Rho)z -0.5342353E-16 Laplacian 0.1397156E+00 (-1/4)Del**2(Rho)) -0.3492890E-01 Diamond 0.4544901E-01 Metallicity 0.1967298E+01 Ellipticity 0.8558126E-01 Gb(Abramov) 0.3473853E-01 Vb(Abramov) -0.3454815E-01 Hb(Abramov) 0.1903746E-03 Ex_ueg -0.8893102E-02 Ec_ueg -0.1675550E-02 Delta_ex -0.1059259E-01 Delta_ec 0.4117459E-02 Delta_et -0.3986921E-01 Pxc 0.5307572E+01 Qxc -0.2572602E+01 3,-1 72 3 +1 2.327388 1.539096 -1.248745 Rho 0.3100195E-01 |GRAD(Rho)| 0.3089708E-16 GRAD(Rho)x 0.1107235E-16 GRAD(Rho)y 0.2597070E-16 GRAD(Rho)z 0.1255210E-16 Laplacian 0.1265570E+00 (-1/4)Del**2(Rho)) -0.3163924E-01 Diamond 0.2238872E-01 Metallicity 0.1665874E+01 Ellipticity -0.5035030E+01 Gb(Abramov) 0.2987733E-01 Vb(Abramov) -0.2811541E-01 Hb(Abramov) 0.1761916E-02 Ex_ueg -0.7192895E-02 Ec_ueg -0.1395404E-02 Delta_ex -0.8350197E-02 Delta_ec 0.2165709E-02 Delta_et -0.2012928E-01 Pxc 0.5154705E+01 Qxc -0.3855641E+01 3,+1 73 3 -1 1.900326 0.446246 -2.809699 Rho 0.1758269E+00 |GRAD(Rho)| 0.2727725E-15 GRAD(Rho)x -0.2672016E-15 GRAD(Rho)y 0.4213142E-17 GRAD(Rho)z 0.5468445E-16 Laplacian 0.6605607E+00 (-1/4)Del**2(Rho)) -0.1651402E+00 Diamond 0.1616518E+01 Metallicity 0.5756730E+01 Ellipticity 0.6953462E-01 Gb(Abramov) 0.2685380E+00 Vb(Abramov) -0.3719359E+00 Hb(Abramov) -0.1033979E+00 Ex_ueg -0.7274985E-01 Ec_ueg -0.1011683E-01 Delta_ex -0.7376494E-01 Delta_ec 0.1604528E-01 Delta_et -0.2177259E+00 Pxc 0.7190974E+01 Qxc -0.4597298E+01 3,-1 74 3 -1 2.726615 -3.171186 -0.146179 Rho 0.2274577E+00 |GRAD(Rho)| 0.1888076E-15 GRAD(Rho)x -0.1321100E-15 GRAD(Rho)y -0.1099923E-15 GRAD(Rho)z -0.7808289E-16 Laplacian 0.8563811E+00 (-1/4)Del**2(Rho)) -0.2140953E+00 Diamond 0.2825951E+01 Metallicity 0.6819940E+01 Ellipticity 0.3201795E-01 Gb(Abramov) 0.3860830E+00 Vb(Abramov) -0.5580707E+00 Hb(Abramov) -0.1719877E+00 Ex_ueg -0.1025461E+00 Ec_ueg -0.1357641E-01 Delta_ex -0.1019557E+00 Delta_ec 0.1908124E-01 Delta_et -0.2631623E+00 Pxc 0.7553258E+01 Qxc -0.5343244E+01 3,-1 75 3 -1 3.027210 0.601984 1.725817 Rho 0.2004706E+00 |GRAD(Rho)| 0.9834864E-15 GRAD(Rho)x -0.4824700E-16 GRAD(Rho)y -0.6442329E-15 GRAD(Rho)z 0.7415401E-15 Laplacian 0.7857360E+00 (-1/4)Del**2(Rho)) -0.1964340E+00 Diamond 0.2212548E+01 Metallicity 0.6022187E+01 Ellipticity 0.1244533E-01 Gb(Abramov) 0.3281164E+00 Vb(Abramov) -0.4597988E+00 Hb(Abramov) -0.1316824E+00 Ex_ueg -0.8665346E-01 Ec_ueg -0.1174951E-01 Delta_ex -0.9044579E-01 Delta_ec 0.1796311E-01 Delta_et -0.2452095E+00 Pxc 0.7375068E+01 Qxc -0.5035085E+01 3,-1 76 3 -1 3.115036 1.253761 -1.948863 Rho 0.1655843E+00 |GRAD(Rho)| 0.3586704E-14 GRAD(Rho)x -0.1131324E-14 GRAD(Rho)y -0.3142696E-14 GRAD(Rho)z -0.1306911E-14 Laplacian 0.6017851E+00 (-1/4)Del**2(Rho)) -0.1504463E+00 Diamond 0.1385368E+01 Metallicity 0.5717469E+01 Ellipticity 0.6189645E-01 Gb(Abramov) 0.2436595E+00 Vb(Abramov) -0.3368727E+00 Hb(Abramov) -0.9321322E-01 Ex_ueg -0.6715485E-01 Ec_ueg -0.9448488E-02 Delta_ex -0.6633200E-01 Delta_ec 0.1508199E-01 Delta_et -0.2038776E+00 Pxc 0.7107470E+01 Qxc -0.4398092E+01 3,-1 77 3 +1 2.836198 0.310391 -0.170565 Rho 0.5517128E-02 |GRAD(Rho)| 0.1058386E-16 GRAD(Rho)x 0.7299865E-18 GRAD(Rho)y 0.7736010E-17 GRAD(Rho)z 0.7186053E-17 Laplacian 0.2131563E-01 (-1/4)Del**2(Rho)) -0.5328906E-02 Diamond 0.4793435E-03 Metallicity 0.5568910E+00 Ellipticity -0.2374100E+01 Gb(Abramov) 0.4047208E-02 Vb(Abramov) -0.2765509E-02 Hb(Abramov) 0.1281699E-02 Ex_ueg -0.7200055E-03 Ec_ueg -0.1692344E-03 Delta_ex -0.1008533E-02 Delta_ec 0.5431502E-03 Delta_et -0.3089306E-02 Pxc 0.4254488E+01 Qxc -0.1856821E+01 3,+1 78 3 -1 2.856030 2.057983 0.544517 Rho 0.5067612E-01 |GRAD(Rho)| 0.8420652E-16 GRAD(Rho)x -0.2457730E-16 GRAD(Rho)y 0.6537443E-16 GRAD(Rho)z -0.4704125E-16 Laplacian 0.2137408E+00 (-1/4)Del**2(Rho)) -0.5343520E-01 Diamond 0.1159419E+00 Metallicity 0.2237336E+01 Ellipticity 0.2003853E-01 Gb(Abramov) 0.5554888E-01 Vb(Abramov) -0.5766257E-01 Hb(Abramov) -0.2113685E-02 Ex_ueg -0.1385020E-01 Ec_ueg -0.2452281E-02 Delta_ex -0.1789000E-01 Delta_ec 0.6790827E-02 Delta_et -0.7198444E-01 Pxc 0.5647886E+01 Qxc -0.2634436E+01 3,-1 79 3 -1 -3.309054 -1.439085 0.881269 Rho 0.3331870E+00 |GRAD(Rho)| 0.1125908E-14 GRAD(Rho)x 0.8599883E-15 GRAD(Rho)y 0.7266835E-15 GRAD(Rho)z -0.4398642E-17 Laplacian -0.1701849E+01 (-1/4)Del**2(Rho)) 0.4254623E+00 Diamond 0.6109594E+01 Metallicity -0.6483936E+01 Ellipticity 0.1230950E-02 Gb(Abramov) 0.1761369E+00 Vb(Abramov) -0.7777361E+00 Hb(Abramov) -0.6015992E+00 Ex_ueg -0.1705961E+00 Ec_ueg -0.2111963E-01 Delta_ex 0.1726385E+00 Delta_ec 0.5856097E-01 Delta_et -0.1416383E+01 Pxc 0.8077608E+01 Qxc 0.2948013E+01 3,-1 80 3 -1 -1.186990 1.031703 -3.302093 Rho 0.2320941E+00 |GRAD(Rho)| 0.1478975E-12 GRAD(Rho)x 0.8924865E-13 GRAD(Rho)y 0.4354912E-13 GRAD(Rho)z 0.1095985E-12 Laplacian 0.8280690E+00 (-1/4)Del**2(Rho)) -0.2070173E+00 Diamond 0.2832753E+01 Metallicity 0.7294353E+01 Ellipticity 0.1962806E-01 Gb(Abramov) 0.3896877E+00 Vb(Abramov) -0.5723581E+00 Hb(Abramov) -0.1826704E+00 Ex_ueg -0.1053426E+00 Ec_ueg -0.1389431E-01 Delta_ex -0.9928808E-01 Delta_ec 0.1867082E-01 Delta_et -0.2591234E+00 Pxc 0.7581703E+01 Qxc -0.5317820E+01 3,-1 81 3 +1 -0.455824 -0.489556 1.705173 Rho 0.7513572E-02 |GRAD(Rho)| 0.1798903E-14 GRAD(Rho)x -0.5961254E-15 GRAD(Rho)y 0.1419184E-14 GRAD(Rho)z -0.9309149E-15 Laplacian 0.3040305E-01 (-1/4)Del**2(Rho)) -0.7600763E-02 Diamond 0.7022459E-03 Metallicity 0.6532911E+00 Ellipticity -0.1394473E+01 Gb(Abramov) 0.5894761E-02 Vb(Abramov) -0.4188758E-02 Hb(Abramov) 0.1706003E-02 Ex_ueg -0.1086877E-02 Ec_ueg -0.2566357E-03 Delta_ex -0.1356172E-02 Delta_ec 0.4521725E-03 Delta_et -0.2964109E-02 Pxc 0.4235096E+01 Qxc -0.2999237E+01 3,+1 82 3 -1 -1.275877 1.773225 -1.922111 Rho 0.1056123E+00 |GRAD(Rho)| 0.7507609E-15 GRAD(Rho)x 0.5166427E-15 GRAD(Rho)y -0.1079323E-15 GRAD(Rho)z -0.5339221E-15 Laplacian 0.4361659E+00 (-1/4)Del**2(Rho)) -0.1090415E+00 Diamond 0.5809126E+00 Metallicity 0.3728081E+01 Ellipticity 0.1760892E-01 Gb(Abramov) 0.1404469E+00 Vb(Abramov) -0.1718523E+00 Hb(Abramov) -0.3140542E-01 Ex_ueg -0.3686981E-01 Ec_ueg -0.5666259E-02 Delta_ex -0.4307570E-01 Delta_ec 0.1205898E-01 Delta_et -0.1514595E+00 Pxc 0.6506904E+01 Qxc -0.3572086E+01 3,-1 83 3 -1 -0.683466 2.995852 2.044309 Rho 0.7557763E-01 |GRAD(Rho)| 0.2232392E-15 GRAD(Rho)x -0.1266839E-15 GRAD(Rho)y 0.1015796E-15 GRAD(Rho)z -0.1531944E-15 Laplacian 0.2940137E+00 (-1/4)Del**2(Rho)) -0.7350341E-01 Diamond 0.2586824E+00 Metallicity 0.3166414E+01 Ellipticity 0.9386874E-02 Gb(Abramov) 0.8779265E-01 Vb(Abramov) -0.1020819E+00 Hb(Abramov) -0.1428924E-01 Ex_ueg -0.2359986E-01 Ec_ueg -0.3871182E-02 Delta_ex -0.2682901E-01 Delta_ec 0.8613434E-02 Delta_et -0.1006965E+00 Pxc 0.6096292E+01 Qxc -0.3114787E+01 3,-1 84 3 +1 -1.031886 1.349837 2.234458 Rho 0.3271396E-01 |GRAD(Rho)| 0.1970060E-14 GRAD(Rho)x 0.1323726E-14 GRAD(Rho)y 0.1250606E-14 GRAD(Rho)z 0.7515772E-15 Laplacian 0.1344016E+00 (-1/4)Del**2(Rho)) -0.3360040E-01 Diamond 0.2536670E-01 Metallicity 0.1715657E+01 Ellipticity -0.4796452E+01 Gb(Abramov) 0.3200806E-01 Vb(Abramov) -0.3041572E-01 Hb(Abramov) 0.1592338E-02 Ex_ueg -0.7727324E-02 Ec_ueg -0.1484427E-02 Delta_ex -0.8979679E-02 Delta_ec 0.2267613E-02 Delta_et -0.2134412E-01 Pxc 0.5205593E+01 Qxc -0.3959970E+01 3,+1 85 3 -1 -0.223219 0.603087 0.439285 Rho 0.1392124E+00 |GRAD(Rho)| 0.8357230E-13 GRAD(Rho)x -0.8808319E-14 GRAD(Rho)y -0.2780566E-13 GRAD(Rho)z -0.7831723E-13 Laplacian 0.7487373E+00 (-1/4)Del**2(Rho)) -0.1871843E+00 Diamond 0.1689960E+01 Metallicity 0.3441495E+01 Ellipticity 0.1769124E-02 Gb(Abramov) 0.2321552E+00 Vb(Abramov) -0.2771261E+00 Hb(Abramov) -0.4497088E-01 Ex_ueg -0.5328715E-01 Ec_ueg -0.7756573E-02 Delta_ex -0.8228416E-01 Delta_ec 0.2529671E-01 Delta_et -0.3454060E+00 Pxc 0.6869935E+01 Qxc -0.3252761E+01 3,-1 86 3 +1 0.683718 0.533523 1.726613 Rho 0.9436289E-02 |GRAD(Rho)| 0.1840078E-16 GRAD(Rho)x -0.1343169E-16 GRAD(Rho)y 0.7225287E-17 GRAD(Rho)z -0.1029435E-16 Laplacian 0.3672277E-01 (-1/4)Del**2(Rho)) -0.9180694E-02 Diamond 0.1082935E-02 Metallicity 0.7907024E+00 Ellipticity -0.1452967E+01 Gb(Abramov) 0.7330329E-02 Vb(Abramov) -0.5479963E-02 Hb(Abramov) 0.1850365E-02 Ex_ueg -0.1472719E-02 Ec_ueg -0.3425516E-03 Delta_ex -0.1704786E-02 Delta_ec 0.4937155E-03 Delta_et -0.3473900E-02 Pxc 0.4299263E+01 Qxc -0.3452972E+01 3,+1 87 3 +3 0.048807 -0.065672 2.458336 Rho 0.4144436E-02 |GRAD(Rho)| 0.7035641E-14 GRAD(Rho)x -0.6482938E-14 GRAD(Rho)y -0.1224155E-14 GRAD(Rho)z -0.2444014E-14 Laplacian 0.1688959E-01 (-1/4)Del**2(Rho)) -0.4222397E-02 Diamond 0.1543690E-03 Metallicity 0.4362845E+00 Ellipticity -0.9630734E-01 Gb(Abramov) 0.3121959E-02 Vb(Abramov) -0.2021521E-02 Hb(Abramov) 0.1100438E-02 Ex_ueg -0.4916683E-03 Ec_ueg -0.1102822E-03 Delta_ex -0.6293557E-03 Delta_ec 0.2087922E-03 Delta_et -0.1204411E-02 Pxc 0.4458273E+01 Qxc -0.3014268E+01 3,+3 88 3 -1 0.320906 0.868422 -2.937542 Rho 0.9151424E-01 |GRAD(Rho)| 0.1847211E-14 GRAD(Rho)x 0.1758041E-14 GRAD(Rho)y -0.5614981E-15 GRAD(Rho)z 0.7874357E-16 Laplacian 0.3530441E+00 (-1/4)Del**2(Rho)) -0.8826102E-01 Diamond 0.3975498E+00 Metallicity 0.3627427E+01 Ellipticity 0.9580058E-02 Gb(Abramov) 0.1122008E+00 Vb(Abramov) -0.1361405E+00 Hb(Abramov) -0.2393973E-01 Ex_ueg -0.3045813E-01 Ec_ueg -0.4813949E-02 Delta_ex -0.3376468E-01 Delta_ec 0.1014099E-01 Delta_et -0.1238241E+00 Pxc 0.6327058E+01 Qxc -0.3329525E+01 3,-1 89 3 +1 0.359528 -1.469656 -0.932585 Rho 0.6495728E-02 |GRAD(Rho)| 0.1676713E-15 GRAD(Rho)x 0.5787839E-16 GRAD(Rho)y 0.6957350E-16 GRAD(Rho)z 0.1411498E-15 Laplacian 0.2494772E-01 (-1/4)Del**2(Rho)) -0.6236929E-02 Diamond 0.7630935E-03 Metallicity 0.6246386E+00 Ellipticity -0.3327232E+01 Gb(Abramov) 0.4807257E-02 Vb(Abramov) -0.3377585E-02 Hb(Abramov) 0.1429672E-02 Ex_ueg -0.8951357E-03 Ec_ueg -0.2118373E-03 Delta_ex -0.1263832E-02 Delta_ec 0.7104473E-03 Delta_et -0.4202136E-02 Pxc 0.4225582E+01 Qxc -0.1778924E+01 3,+1 90 3 -1 1.098716 -1.903435 3.333971 Rho 0.2023471E+00 |GRAD(Rho)| 0.1030493E-11 GRAD(Rho)x -0.7751152E-12 GRAD(Rho)y -0.5608070E-12 GRAD(Rho)z -0.3828950E-12 Laplacian 0.7356892E+00 (-1/4)Del**2(Rho)) -0.1839223E+00 Diamond 0.2148729E+01 Metallicity 0.6532517E+01 Ellipticity 0.4742656E-01 Gb(Abramov) 0.3228608E+00 Vb(Abramov) -0.4617993E+00 Hb(Abramov) -0.1389385E+00 Ex_ueg -0.8773667E-01 Ec_ueg -0.1187524E-01 Delta_ex -0.8524698E-01 Delta_ec 0.1741717E-01 Delta_et -0.2402233E+00 Pxc 0.7388201E+01 Qxc -0.4894422E+01 3,-1 91 3 +1 0.856517 -1.965717 1.614523 Rho 0.2412350E-01 |GRAD(Rho)| 0.3257065E-16 GRAD(Rho)x 0.1590485E-16 GRAD(Rho)y 0.1994332E-19 GRAD(Rho)z -0.2842328E-16 Laplacian 0.9316793E-01 (-1/4)Del**2(Rho)) -0.2329198E-01 Diamond 0.1015280E-01 Metallicity 0.1489637E+01 Ellipticity -0.2339116E+01 Gb(Abramov) 0.2131076E-01 Vb(Abramov) -0.1932953E-01 Hb(Abramov) 0.1981226E-02 Ex_ueg -0.5148003E-02 Ec_ueg -0.1044686E-02 Delta_ex -0.5574660E-02 Delta_ec 0.1286448E-02 Delta_et -0.1133233E-01 Pxc 0.4927801E+01 Qxc -0.4333374E+01 3,+1 92 3 -1 0.251396 -1.532921 -1.092922 Rho 0.6535416E-02 |GRAD(Rho)| 0.1837881E-16 GRAD(Rho)x 0.9377029E-17 GRAD(Rho)y 0.3278617E-17 GRAD(Rho)z 0.1546295E-16 Laplacian 0.2527140E-01 (-1/4)Del**2(Rho)) -0.6317851E-02 Diamond 0.9973626E-03 Metallicity 0.6229300E+00 Ellipticity 0.2045829E+01 Gb(Abramov) 0.4867830E-02 Vb(Abramov) -0.3417810E-02 Hb(Abramov) 0.1450020E-02 Ex_ueg -0.9024353E-03 Ec_ueg -0.2135749E-03 Delta_ex -0.1423488E-02 Delta_ec 0.9725521E-03 Delta_et -0.5654155E-02 Pxc 0.4225381E+01 Qxc -0.1463663E+01 3,-1 93 3 -1 3.149454 -0.889749 1.908375 Rho 0.1900505E+00 |GRAD(Rho)| 0.1094938E-10 GRAD(Rho)x -0.3116753E-11 GRAD(Rho)y 0.9137468E-11 GRAD(Rho)z 0.5165414E-11 Laplacian 0.6840094E+00 (-1/4)Del**2(Rho)) -0.1710024E+00 Diamond 0.1853681E+01 Metallicity 0.6328964E+01 Ellipticity 0.4546304E-01 Gb(Abramov) 0.2943795E+00 Vb(Abramov) -0.4177567E+00 Hb(Abramov) -0.1233772E+00 Ex_ueg -0.8070064E-01 Ec_ueg -0.1105497E-01 Delta_ex -0.7801262E-01 Delta_ec 0.1648128E-01 Delta_et -0.2260685E+00 Pxc 0.7299945E+01 Qxc -0.4733409E+01 3,-1 94 3 +1 2.883865 -0.131506 0.174125 Rho 0.5478975E-02 |GRAD(Rho)| 0.1530112E-16 GRAD(Rho)x -0.3423514E-18 GRAD(Rho)y 0.1191090E-16 GRAD(Rho)z 0.9598827E-17 Laplacian 0.2224027E-01 (-1/4)Del**2(Rho)) -0.5560068E-02 Diamond 0.5231976E-03 Metallicity 0.5276006E+00 Ellipticity -0.2313550E+01 Gb(Abramov) 0.4195628E-02 Vb(Abramov) -0.2831188E-02 Hb(Abramov) 0.1364440E-02 Ex_ueg -0.7133743E-03 Ec_ueg -0.1675829E-03 Delta_ex -0.1073532E-02 Delta_ec 0.6073831E-03 Delta_et -0.3427548E-02 Pxc 0.4256844E+01 Qxc -0.1767471E+01 3,+1 95 3 -1 -0.421810 -1.831649 2.930926 Rho 0.1528383E+00 |GRAD(Rho)| 0.3329121E-15 GRAD(Rho)x -0.3108137E-15 GRAD(Rho)y 0.8653289E-16 GRAD(Rho)z 0.8208173E-16 Laplacian 0.6436627E+00 (-1/4)Del**2(Rho)) -0.1609157E+00 Diamond 0.1314988E+01 Metallicity 0.4677444E+01 Ellipticity 0.2106141E-01 Gb(Abramov) 0.2327228E+00 Vb(Abramov) -0.3045299E+00 Hb(Abramov) -0.7180713E-01 Ex_ueg -0.6035243E-01 Ec_ueg -0.8625455E-02 Delta_ex -0.6925743E-01 Delta_ec 0.1592391E-01 Delta_et -0.2117407E+00 Pxc 0.6997014E+01 Qxc -0.4349274E+01 3,-1 96 3 -1 0.771972 -2.903851 2.200502 Rho 0.1658258E+00 |GRAD(Rho)| 0.2748836E-15 GRAD(Rho)x -0.1263096E-15 GRAD(Rho)y -0.2023663E-15 GRAD(Rho)z 0.1365824E-15 Laplacian 0.6294584E+00 (-1/4)Del**2(Rho)) -0.1573646E+00 Diamond 0.1438127E+01 Metallicity 0.5479397E+01 Ellipticity 0.5092423E-01 Gb(Abramov) 0.2486203E+00 Vb(Abramov) -0.3398759E+00 Hb(Abramov) -0.9125566E-01 Ex_ueg -0.6728543E-01 Ec_ueg -0.9464171E-02 Delta_ex -0.6928989E-01 Delta_ec 0.1555987E-01 Delta_et -0.2098240E+00 Pxc 0.7109490E+01 Qxc -0.4453116E+01 3,-1 97 3 -1 1.829050 2.140219 -0.425075 Rho 0.7564284E-01 |GRAD(Rho)| 0.2927979E-12 GRAD(Rho)x 0.1592204E-12 GRAD(Rho)y 0.2393134E-12 GRAD(Rho)z 0.5575452E-13 Laplacian 0.3030405E+00 (-1/4)Del**2(Rho)) -0.7576013E-01 Diamond 0.2675865E+00 Metallicity 0.3076514E+01 Ellipticity 0.3002888E-01 Gb(Abramov) 0.8935293E-01 Vb(Abramov) -0.1029457E+00 Hb(Abramov) -0.1359280E-01 Ex_ueg -0.2362701E-01 Ec_ueg -0.3874991E-02 Delta_ex -0.2767503E-01 Delta_ec 0.8906583E-02 Delta_et -0.1041665E+00 Pxc 0.6097308E+01 Qxc -0.3107255E+01 3,-1 98 3 -1 1.865385 3.075135 0.669317 Rho 0.1185416E+00 |GRAD(Rho)| 0.5365845E-15 GRAD(Rho)x -0.2983589E-15 GRAD(Rho)y 0.3619880E-16 GRAD(Rho)z 0.4445161E-15 Laplacian 0.4886425E+00 (-1/4)Del**2(Rho)) -0.1221606E+00 Diamond 0.7544237E+00 Metallicity 0.4034035E+01 Ellipticity 0.1008899E-01 Gb(Abramov) 0.1635738E+00 Vb(Abramov) -0.2049869E+00 Hb(Abramov) -0.4141316E-01 Ex_ueg -0.4300767E-01 Ec_ueg -0.6461322E-02 Delta_ex -0.4968168E-01 Delta_ec 0.1331787E-01 Delta_et -0.1711301E+00 Pxc 0.6656172E+01 Qxc -0.3730452E+01 3,-1 99 3 -1 2.773359 -0.360066 -1.719861 Rho 0.1649899E+00 |GRAD(Rho)| 0.6304842E-11 GRAD(Rho)x 0.2083042E-12 GRAD(Rho)y -0.4995471E-11 GRAD(Rho)z 0.3840952E-11 Laplacian 0.6750605E+00 (-1/4)Del**2(Rho)) -0.1687651E+00 Diamond 0.1507332E+01 Metallicity 0.5066398E+01 Ellipticity 0.1485727E-01 Gb(Abramov) 0.2550153E+00 Vb(Abramov) -0.3412654E+00 Hb(Abramov) -0.8625017E-01 Ex_ueg -0.6683359E-01 Ec_ueg -0.9409888E-02 Delta_ex -0.7399122E-01 Delta_ec 0.1630696E-01 Delta_et -0.2187006E+00 Pxc 0.7102485E+01 Qxc -0.4537402E+01 3,-1 100 3 -1 2.910240 0.121660 -0.031349 Rho 0.5553889E-02 |GRAD(Rho)| 0.3883448E-17 GRAD(Rho)x -0.6910617E-18 GRAD(Rho)y -0.3805715E-17 GRAD(Rho)z 0.3466085E-18 Laplacian 0.2173455E-01 (-1/4)Del**2(Rho)) -0.5433637E-02 Diamond 0.6340347E-03 Metallicity 0.5522357E+00 Ellipticity 0.2495414E+01 Gb(Abramov) 0.4122533E-02 Vb(Abramov) -0.2811429E-02 Hb(Abramov) 0.1311104E-02 Ex_ueg -0.7264091E-03 Ec_ueg -0.1708262E-03 Delta_ex -0.1143502E-02 Delta_ec 0.7568527E-03 Delta_et -0.4213043E-02 Pxc 0.4252328E+01 Qxc -0.1510865E+01 3,-1 101 3 -1 0.711145 1.703517 2.861162 Rho 0.1798058E+00 |GRAD(Rho)| 0.2185706E-15 GRAD(Rho)x 0.2047787E-15 GRAD(Rho)y -0.5662246E-16 GRAD(Rho)z -0.5130987E-16 Laplacian 0.7300298E+00 (-1/4)Del**2(Rho)) -0.1825075E+00 Diamond 0.1805430E+01 Metallicity 0.5406864E+01 Ellipticity 0.3521108E-01 Gb(Abramov) 0.2861372E+00 Vb(Abramov) -0.3897668E+00 Hb(Abramov) -0.1036297E+00 Ex_ueg -0.7495318E-01 Ec_ueg -0.1037810E-01 Delta_ex -0.8174976E-01 Delta_ec 0.1721322E-01 Delta_et -0.2328898E+00 Pxc 0.7222245E+01 Qxc -0.4749243E+01 3,-1 102 3 +1 1.838150 0.589646 0.627443 Rho 0.9409949E-02 |GRAD(Rho)| 0.3971511E-15 GRAD(Rho)x -0.3045282E-15 GRAD(Rho)y -0.8983286E-16 GRAD(Rho)z -0.2385825E-15 Laplacian 0.3654301E-01 (-1/4)Del**2(Rho)) -0.9135752E-02 Diamond 0.1080753E-02 Metallicity 0.7908988E+00 Ellipticity -0.1464321E+01 Gb(Abramov) 0.7294744E-02 Vb(Abramov) -0.5453736E-02 Hb(Abramov) 0.1841008E-02 Ex_ueg -0.1467241E-02 Ec_ueg -0.3413636E-03 Delta_ex -0.1698109E-02 Delta_ec 0.4964539E-03 Delta_et -0.3486451E-02 Pxc 0.4298176E+01 Qxc -0.3420477E+01 3,+1 103 3 -1 -2.992668 2.099601 0.906897 Rho 0.1725878E+00 |GRAD(Rho)| 0.1458958E-15 GRAD(Rho)x -0.9351244E-16 GRAD(Rho)y -0.8237226E-16 GRAD(Rho)z 0.7586705E-16 Laplacian 0.6446504E+00 (-1/4)Del**2(Rho)) -0.1611626E+00 Diamond 0.1550979E+01 Metallicity 0.5718812E+01 Ellipticity 0.5660317E-01 Gb(Abramov) 0.2610515E+00 Vb(Abramov) -0.3609404E+00 Hb(Abramov) -0.9988889E-01 Ex_ueg -0.7096844E-01 Ec_ueg -0.9904814E-02 Delta_ex -0.7172136E-01 Delta_ec 0.1585638E-01 Delta_et -0.2150632E+00 Pxc 0.7165045E+01 Qxc -0.4523185E+01 3,-1 104 3 -1 -1.625806 1.885661 0.700406 Rho 0.3880077E-01 |GRAD(Rho)| 0.2393433E-13 GRAD(Rho)x -0.1761844E-13 GRAD(Rho)y 0.1553723E-13 GRAD(Rho)z -0.4586596E-14 Laplacian 0.1548436E+00 (-1/4)Del**2(Rho)) -0.3871090E-01 Diamond 0.5494164E-01 Metallicity 0.1979036E+01 Ellipticity 0.3143668E-01 Gb(Abramov) 0.3857564E-01 Vb(Abramov) -0.3844039E-01 Hb(Abramov) 0.1352545E-03 Ex_ueg -0.9701498E-02 Ec_ueg -0.1805884E-02 Delta_ex -0.1192420E-01 Delta_ec 0.4550346E-02 Delta_et -0.4484551E-01 Pxc 0.5372160E+01 Qxc -0.2620504E+01 3,-1 105 3 -1 -2.164271 2.449489 -0.516200 Rho 0.1577452E+00 |GRAD(Rho)| 0.1773578E-15 GRAD(Rho)x -0.2676624E-16 GRAD(Rho)y -0.1603603E-15 GRAD(Rho)z -0.7087972E-16 Laplacian 0.6525313E+00 (-1/4)Del**2(Rho)) -0.1631328E+00 Diamond 0.1370111E+01 Metallicity 0.4863384E+01 Ellipticity 0.4079363E-01 Gb(Abramov) 0.2409848E+00 Vb(Abramov) -0.3188368E+00 Hb(Abramov) -0.7785200E-01 Ex_ueg -0.6294963E-01 Ec_ueg -0.8941146E-02 Delta_ex -0.7062834E-01 Delta_ec 0.1577237E-01 Delta_et -0.2099602E+00 Pxc 0.7040443E+01 Qxc -0.4477980E+01 3,-1 106 3 -1 -1.898130 3.180040 0.985889 Rho 0.1857004E+00 |GRAD(Rho)| 0.4049593E-15 GRAD(Rho)x -0.1079052E-15 GRAD(Rho)y 0.2121242E-15 GRAD(Rho)z 0.3276459E-15 Laplacian 0.6795974E+00 (-1/4)Del**2(Rho)) -0.1698994E+00 Diamond 0.1789873E+01 Metallicity 0.6128906E+01 Ellipticity 0.5022693E-01 Gb(Abramov) 0.2868158E+00 Vb(Abramov) -0.4037322E+00 Hb(Abramov) -0.1169164E+00 Ex_ueg -0.7824722E-01 Ec_ueg -0.1076683E-01 Delta_ex -0.7704738E-01 Delta_ec 0.1645828E-01 Delta_et -0.2251792E+00 Pxc 0.7267435E+01 Qxc -0.4681375E+01 3,-1 107 3 -1 -0.612832 0.519888 -1.920490 Rho 0.1118569E+00 |GRAD(Rho)| 0.7116375E-11 GRAD(Rho)x -0.3556518E-11 GRAD(Rho)y -0.3087827E-11 GRAD(Rho)z -0.5334726E-11 Laplacian 0.4361349E+00 (-1/4)Del**2(Rho)) -0.1090337E+00 Diamond 0.6010352E+00 Metallicity 0.4102957E+01 Ellipticity 0.2966151E-01 Gb(Abramov) 0.1472493E+00 Vb(Abramov) -0.1854648E+00 Hb(Abramov) -0.3821554E-01 Ex_ueg -0.3980480E-01 Ec_ueg -0.6048735E-02 Delta_ex -0.4334266E-01 Delta_ec 0.1133841E-01 Delta_et -0.1431318E+00 Pxc 0.6580681E+01 Qxc -0.3822641E+01 3,-1 108 3 -1 0.177282 -3.053783 3.585221 Rho 0.2348117E+00 |GRAD(Rho)| 0.2594728E-15 GRAD(Rho)x 0.2061610E-15 GRAD(Rho)y -0.1017524E-15 GRAD(Rho)z -0.1202922E-15 Laplacian 0.8365359E+00 (-1/4)Del**2(Rho)) -0.2091340E+00 Diamond 0.2892089E+01 Metallicity 0.7361985E+01 Ellipticity 0.1199247E-02 Gb(Abramov) 0.3960295E+00 Vb(Abramov) -0.5829250E+00 Hb(Abramov) -0.1868955E+00 Ex_ueg -0.1069904E+00 Ec_ueg -0.1408120E-01 Delta_ex -0.1005524E+00 Delta_ec 0.1870012E-01 Delta_et -0.2592532E+00 Pxc 0.7598102E+01 Qxc -0.5377100E+01 3,-1 109 3 +1 2.192012 -1.319950 1.086516 Rho 0.2588066E-01 |GRAD(Rho)| 0.3398144E-16 GRAD(Rho)x -0.1539651E-16 GRAD(Rho)y 0.3005687E-16 GRAD(Rho)z -0.3777620E-17 Laplacian 0.9950319E-01 (-1/4)Del**2(Rho)) -0.2487580E-01 Diamond 0.1369494E-01 Metallicity 0.1568201E+01 Ellipticity -0.4356824E+01 Gb(Abramov) 0.2308557E-01 Vb(Abramov) -0.2129535E-01 Hb(Abramov) 0.1790225E-02 Ex_ueg -0.5653952E-02 Ec_ueg -0.1133155E-02 Delta_ex -0.6250851E-02 Delta_ec 0.1696952E-02 Delta_et -0.1510459E-01 Pxc 0.4989565E+01 Qxc -0.3683576E+01 3,+1 110 3 -1 1.501907 -1.651873 0.429466 Rho 0.7210803E-01 |GRAD(Rho)| 0.7327594E-16 GRAD(Rho)x -0.6198418E-16 GRAD(Rho)y 0.1094028E-16 GRAD(Rho)z 0.3751848E-16 Laplacian 0.2799591E+00 (-1/4)Del**2(Rho)) -0.6998976E-01 Diamond 0.2303442E+00 Metallicity 0.3074855E+01 Ellipticity 0.2171282E-01 Gb(Abramov) 0.8252791E-01 Vb(Abramov) -0.9506605E-01 Hb(Abramov) -0.1253814E-01 Ex_ueg -0.2216647E-01 Ec_ueg -0.3669189E-02 Delta_ex -0.2521780E-01 Delta_ec 0.8170653E-02 Delta_et -0.9441865E-01 Pxc 0.6041246E+01 Qxc -0.3086387E+01 3,-1 111 3 -1 3.287523 3.391743 0.200254 Rho 0.2248823E+00 |GRAD(Rho)| 0.1635742E-10 GRAD(Rho)x 0.1357340E-10 GRAD(Rho)y 0.6889925E-11 GRAD(Rho)z 0.5988072E-11 Laplacian 0.8466083E+00 (-1/4)Del**2(Rho)) -0.2116521E+00 Diamond 0.2754473E+01 Metallicity 0.6768972E+01 Ellipticity 0.3282573E-01 Gb(Abramov) 0.3798792E+00 Vb(Abramov) -0.5481063E+00 Hb(Abramov) -0.1682271E+00 Ex_ueg -0.1010009E+00 Ec_ueg -0.1340033E-01 Delta_ex -0.1004876E+00 Delta_ec 0.1891318E-01 Delta_et -0.2606544E+00 Pxc 0.7537196E+01 Qxc -0.5313096E+01 3,-1 112 3 -1 -2.949104 0.837099 1.858569 Rho 0.9923903E-01 |GRAD(Rho)| 0.1008382E-12 GRAD(Rho)x 0.3741834E-13 GRAD(Rho)y -0.7387059E-13 GRAD(Rho)z 0.5754429E-13 Laplacian 0.3792273E+00 (-1/4)Del**2(Rho)) -0.9480682E-01 Diamond 0.4684576E+00 Metallicity 0.3865311E+01 Ellipticity 0.6106458E-02 Gb(Abramov) 0.1242809E+00 Vb(Abramov) -0.1537549E+00 Hb(Abramov) -0.2947404E-01 Ex_ueg -0.3393348E-01 Ec_ueg -0.5278978E-02 Delta_ex -0.3691061E-01 Delta_ec 0.1062742E-01 Delta_et -0.1318557E+00 Pxc 0.6428039E+01 Qxc -0.3473148E+01 3,-1 113 3 -1 0.615057 0.722004 -0.283970 Rho 0.1346799E+00 |GRAD(Rho)| 0.2902790E-15 GRAD(Rho)x 0.1799258E-15 GRAD(Rho)y 0.2026265E-15 GRAD(Rho)z -0.1040727E-15 Laplacian 0.7037428E+00 (-1/4)Del**2(Rho)) -0.1759357E+00 Diamond 0.1493868E+01 Metallicity 0.3465004E+01 Ellipticity 0.1778810E-01 Gb(Abramov) 0.2188935E+00 Vb(Abramov) -0.2618512E+00 Hb(Abramov) -0.4295776E-01 Ex_ueg -0.5098652E-01 Ec_ueg -0.7470142E-02 Delta_ex -0.7638402E-01 Delta_ec 0.2327776E-01 Delta_et -0.3146923E+00 Pxc 0.6825375E+01 Qxc -0.3281416E+01 3,-1 114 3 -1 0.519207 -0.200109 0.379386 Rho 0.1400835E+00 |GRAD(Rho)| 0.4658079E-11 GRAD(Rho)x -0.2236945E-11 GRAD(Rho)y 0.3223506E-11 GRAD(Rho)z -0.2510536E-11 Laplacian 0.7485694E+00 (-1/4)Del**2(Rho)) -0.1871423E+00 Diamond 0.1678510E+01 Metallicity 0.3478241E+01 Ellipticity 0.2731634E-01 Gb(Abramov) 0.2332493E+00 Vb(Abramov) -0.2793562E+00 Hb(Abramov) -0.4610691E-01 Ex_ueg -0.5373219E-01 Ec_ueg -0.7811772E-02 Delta_ex -0.8212344E-01 Delta_ec 0.2479349E-01 Delta_et -0.3382226E+00 Pxc 0.6878362E+01 Qxc -0.3312299E+01 3,-1 115 3 +1 0.786622 1.030325 -2.007945 Rho 0.2115988E-01 |GRAD(Rho)| 0.1424929E-14 GRAD(Rho)x 0.1602791E-15 GRAD(Rho)y -0.5330783E-15 GRAD(Rho)z -0.1311701E-14 Laplacian 0.7695759E-01 (-1/4)Del**2(Rho)) -0.1923940E-01 Diamond 0.6077222E-02 Metallicity 0.1449496E+01 Ellipticity -0.1868879E+01 Gb(Abramov) 0.1747417E-01 Vb(Abramov) -0.1570894E-01 Hb(Abramov) 0.1765226E-02 Ex_ueg -0.4322510E-02 Ec_ueg -0.8973849E-03 Delta_ex -0.4317884E-02 Delta_ec 0.8397791E-03 Delta_et -0.7271249E-02 Pxc 0.4816785E+01 Qxc -0.5141691E+01 3,+1 116 3 -1 1.941680 0.883905 -1.495012 Rho 0.4645837E-01 |GRAD(Rho)| 0.1414579E-14 GRAD(Rho)x 0.5115450E-15 GRAD(Rho)y 0.6723021E-15 GRAD(Rho)z 0.1134621E-14 Laplacian 0.1808301E+00 (-1/4)Del**2(Rho)) -0.4520753E-01 Diamond 0.8142224E-01 Metallicity 0.2287963E+01 Ellipticity 0.3943137E-01 Gb(Abramov) 0.4737721E-01 Vb(Abramov) -0.4954689E-01 Hb(Abramov) -0.2169683E-02 Ex_ueg -0.1233494E-01 Ec_ueg -0.2220061E-02 Delta_ex -0.1453965E-01 Delta_ec 0.5260879E-02 Delta_et -0.5438580E-01 Pxc 0.5556125E+01 Qxc -0.2763729E+01 3,-1 117 3 -1 2.017151 0.524374 2.734398 Rho 0.8180525E-01 |GRAD(Rho)| 0.1141060E-15 GRAD(Rho)x -0.1007935E-15 GRAD(Rho)y 0.5338510E-16 GRAD(Rho)z 0.3298346E-17 Laplacian 0.3356263E+00 (-1/4)Del**2(Rho)) -0.8390657E-01 Diamond 0.3284456E+00 Metallicity 0.3165137E+01 Ellipticity 0.2336746E-01 Gb(Abramov) 0.1002003E+00 Vb(Abramov) -0.1164941E+00 Hb(Abramov) -0.1629377E-01 Ex_ueg -0.2622769E-01 Ec_ueg -0.4236771E-02 Delta_ex -0.3125512E-01 Delta_ec 0.9809265E-02 Delta_et -0.1168464E+00 Pxc 0.6190490E+01 Qxc -0.3186286E+01 3,-1 118 3 -1 3.493652 0.061380 3.033856 Rho 0.2276166E+00 |GRAD(Rho)| 0.1688791E-14 GRAD(Rho)x -0.1265372E-14 GRAD(Rho)y -0.1076301E-14 GRAD(Rho)z 0.3040103E-15 Laplacian 0.8184908E+00 (-1/4)Del**2(Rho)) -0.2046227E+00 Diamond 0.2717466E+01 Metallicity 0.7143964E+01 Ellipticity 0.6383152E-02 Gb(Abramov) 0.3800513E+00 Vb(Abramov) -0.5554799E+00 Hb(Abramov) -0.1754286E+00 Ex_ueg -0.1026416E+00 Ec_ueg -0.1358729E-01 Delta_ex -0.9754399E-01 Delta_ec 0.1837894E-01 Delta_et -0.2540895E+00 Pxc 0.7554242E+01 Qxc -0.5307380E+01 3,-1 119 3 -1 3.354256 0.210371 -2.975113 Rho 0.2320168E+00 |GRAD(Rho)| 0.3756776E-15 GRAD(Rho)x 0.3286217E-15 GRAD(Rho)y -0.4851805E-17 GRAD(Rho)z -0.1819833E-15 Laplacian 0.8623274E+00 (-1/4)Del**2(Rho)) -0.2155819E+00 Diamond 0.2908124E+01 Metallicity 0.7000678E+01 Ellipticity 0.4266705E-02 Gb(Abramov) 0.3952578E+00 Vb(Abramov) -0.5749337E+00 Hb(Abramov) -0.1796759E+00 Ex_ueg -0.1052958E+00 Ec_ueg -0.1388901E-01 Delta_ex -0.1031605E+00 Delta_ec 0.1904107E-01 Delta_et -0.2625668E+00 Pxc 0.7581234E+01 Qxc -0.5417790E+01 3,-1 120 3 -1 -3.127462 3.391038 0.151404 Rho 0.2315973E+00 |GRAD(Rho)| 0.6147548E-13 GRAD(Rho)x 0.4913767E-13 GRAD(Rho)y -0.2368911E-13 GRAD(Rho)z 0.2834695E-13 Laplacian 0.8440767E+00 (-1/4)Del**2(Rho)) -0.2110192E+00 Diamond 0.2851303E+01 Metallicity 0.7130508E+01 Ellipticity 0.4896936E-02 Gb(Abramov) 0.3914584E+00 Vb(Abramov) -0.5718976E+00 Hb(Abramov) -0.1804392E+00 Ex_ueg -0.1050420E+00 Ec_ueg -0.1386019E-01 Delta_ex -0.1009905E+00 Delta_ec 0.1875680E-01 Delta_et -0.2590929E+00 Pxc 0.7578684E+01 Qxc -0.5384207E+01 3,-1 121 3 -1 -2.607543 -0.485924 1.548937 Rho 0.1359531E+00 |GRAD(Rho)| 0.1348886E-15 GRAD(Rho)x -0.6892138E-16 GRAD(Rho)y 0.1009731E-15 GRAD(Rho)z 0.5700193E-16 Laplacian 0.5007424E+00 (-1/4)Del**2(Rho)) -0.1251856E+00 Diamond 0.9157321E+00 Metallicity 0.4946679E+01 Ellipticity 0.1357568E+00 Gb(Abramov) 0.1866659E+00 Vb(Abramov) -0.2481462E+00 Hb(Abramov) -0.6148030E-01 Ex_ueg -0.5163018E-01 Ec_ueg -0.7550464E-02 Delta_ex -0.5265846E-01 Delta_ec 0.1329909E-01 Delta_et -0.1750579E+00 Pxc 0.6838014E+01 Qxc -0.3959552E+01 3,-1 122 3 -1 2.140624 3.668068 -0.659459 Rho 0.2316408E+00 |GRAD(Rho)| 0.5777572E-12 GRAD(Rho)x 0.2378436E-12 GRAD(Rho)y -0.4151007E-12 GRAD(Rho)z 0.3239217E-12 Laplacian 0.8609200E+00 (-1/4)Del**2(Rho)) -0.2152300E+00 Diamond 0.2904830E+01 Metallicity 0.6993192E+01 Ellipticity 0.1651061E-01 Gb(Abramov) 0.3943442E+00 Vb(Abramov) -0.5734583E+00 Hb(Abramov) -0.1791141E+00 Ex_ueg -0.1050683E+00 Ec_ueg -0.1386318E-01 Delta_ex -0.1029883E+00 Delta_ec 0.1908992E-01 Delta_et -0.2635262E+00 Pxc 0.7578948E+01 Qxc -0.5394907E+01 3,-1 123 3 -1 2.452852 -1.744808 -0.651110 Rho 0.1067116E+00 |GRAD(Rho)| 0.3695618E-12 GRAD(Rho)x -0.1205969E-12 GRAD(Rho)y -0.2891425E-12 GRAD(Rho)z 0.1960330E-12 Laplacian 0.4483335E+00 (-1/4)Del**2(Rho)) -0.1120834E+00 Diamond 0.6114230E+00 Metallicity 0.3690040E+01 Ellipticity 0.2105349E-01 Gb(Abramov) 0.1436543E+00 Vb(Abramov) -0.1752252E+00 Hb(Abramov) -0.3157090E-01 Ex_ueg -0.3738238E-01 Ec_ueg -0.5733377E-02 Delta_ex -0.4449179E-01 Delta_ec 0.1255726E-01 Delta_et -0.1582899E+00 Pxc 0.6520133E+01 Qxc -0.3543113E+01 3,-1 124 3 -1 -3.157915 -0.186257 2.929581 Rho 0.2396260E+00 |GRAD(Rho)| 0.6061900E-10 GRAD(Rho)x -0.4717477E-10 GRAD(Rho)y -0.1590995E-10 GRAD(Rho)z 0.3458435E-10 Laplacian 0.8910356E+00 (-1/4)Del**2(Rho)) -0.2227589E+00 Diamond 0.3142977E+01 Metallicity 0.7149481E+01 Ellipticity 0.5999773E-02 Gb(Abramov) 0.4139411E+00 Vb(Abramov) -0.6051232E+00 Hb(Abramov) -0.1911821E+00 Ex_ueg -0.1099251E+00 Ec_ueg -0.1441326E-01 Delta_ex -0.1075983E+00 Delta_ec 0.1966948E-01 Delta_et -0.2723392E+00 Pxc 0.7626664E+01 Qxc -0.5470316E+01 3,-1 125 3 -1 3.000779 2.453991 -0.922126 Rho 0.1043864E+00 |GRAD(Rho)| 0.2280478E-12 GRAD(Rho)x 0.1044971E-12 GRAD(Rho)y -0.1157985E-12 GRAD(Rho)z -0.1663636E-12 Laplacian 0.3952280E+00 (-1/4)Del**2(Rho)) -0.9880701E-01 Diamond 0.5261605E+00 Metallicity 0.4034952E+01 Ellipticity 0.3163339E-01 Gb(Abramov) 0.1323183E+00 Vb(Abramov) -0.1658295E+00 Hb(Abramov) -0.3351125E-01 Ex_ueg -0.3630029E-01 Ec_ueg -0.5591520E-02 Delta_ex -0.3904122E-01 Delta_ec 0.1116123E-01 Delta_et -0.1401375E+00 Pxc 0.6492025E+01 Qxc -0.3497932E+01 3,-1 126 3 -1 -0.151247 0.061729 -0.537748 Rho 0.1443494E+00 |GRAD(Rho)| 0.1909287E-15 GRAD(Rho)x -0.9303262E-16 GRAD(Rho)y -0.1033484E-15 GRAD(Rho)z 0.1308351E-15 Laplacian 0.7673265E+00 (-1/4)Del**2(Rho)) -0.1918316E+00 Diamond 0.1769735E+01 Metallicity 0.3567178E+01 Ellipticity 0.2466437E-01 Gb(Abramov) 0.2419374E+00 Vb(Abramov) -0.2920431E+00 Hb(Abramov) -0.5010573E-01 Ex_ueg -0.5592490E-01 Ec_ueg -0.8082784E-02 Delta_ex -0.8461786E-01 Delta_ec 0.2498634E-01 Delta_et -0.3424308E+00 Pxc 0.6919015E+01 Qxc -0.3386565E+01 3,-1 127 3 -1 2.251480 -0.806339 3.026142 Rho 0.6538034E-01 |GRAD(Rho)| 0.8733334E-13 GRAD(Rho)x -0.5598601E-13 GRAD(Rho)y -0.6616372E-13 GRAD(Rho)z -0.1072571E-13 Laplacian 0.2658211E+00 (-1/4)Del**2(Rho)) -0.6645527E-01 Diamond 0.1962110E+00 Metallicity 0.2750652E+01 Ellipticity 0.2687155E-01 Gb(Abramov) 0.7476940E-01 Vb(Abramov) -0.8308353E-01 Hb(Abramov) -0.8314133E-02 Ex_ueg -0.1945276E-01 Ec_ueg -0.3281199E-02 Delta_ex -0.2348987E-01 Delta_ec 0.8021079E-02 Delta_et -0.9063707E-01 Pxc 0.5928554E+01 Qxc -0.2928518E+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 59 95 90 96 108 74 107 53 80 82 57 88 56 65 101 63 58 83 110 123 68 66 67 111 97 78 98 125 122 120 104 105 103 106 49 121 47 112 50 124 71 118 75 117 93 127 116 99 119 76 73 114 45 92 126 113 85 79 100 64 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 15 16 17 18 26 13 24 33 39 41 5 14 15 23 25 26 34 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 28 36 36 36 42 20 40 2.635212 1.875678 1.782767 1.859392 1.724923 1.737306 2.027908 2.632085 1.729796 2.024590 1.744839 2.095187 2.256987 1.728775 1.819939 1.876672 2.084824 2.178244 2.210167 2.017502 1.730700 2.282886 2.045082 1.741694 2.180342 2.327811 1.980015 2.046900 1.729701 1.729824 2.471783 1.865660 1.844630 1.817826 2.356517 1.951841 1.964479 2.067391 1.876200 1.716202 2.504259 1.737697 1.779729 2.132393 1.811499 2.229061 2.402059 1.847925 1.728783 1.864523 1.835539 1.647980 3.041976 3.141283 1.642234 1.664189 1.649923 0.982348 3.282906 3.050011 2.635958 1.875920 1.783018 1.859916 1.724943 1.737379 2.029236 2.639823 1.729854 2.025027 1.745070 2.095986 2.257691 1.728888 1.820443 1.877174 2.085411 2.179318 2.210940 2.017638 1.730725 2.283575 2.045959 1.741791 2.181444 2.328043 1.980585 2.047733 1.729720 1.729849 2.472179 1.865983 1.845003 1.818115 2.357281 1.952484 1.964789 2.068217 1.877095 1.716221 2.504669 1.737719 1.780004 2.132989 1.811826 2.230157 2.402718 1.848230 1.728797 1.864981 1.836023 1.648030 3.051777 3.185992 1.642248 1.664506 1.649930 0.982600 3.295983 3.054995 29 23 28 23 23 22 24 29 22 24 25 25 27 27 27 27 27 25 25 23 23 27 25 24 25 27 24 25 22 22 29 24 24 24 29 23 26 25 25 21 29 21 23 26 26 25 27 22 20 23 26 23 33 35 22 22 21 21 35 33 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 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 2.3815 -0.6947 2.1584 2.3461 2.2498 2.2791 2.3666 -0.7062 -0.7052 2.3377 2.2476 2.3644 -1.1298 -0.9526 -1.1448 -1.1679 -0.6969 -0.9379 -0.7266 -0.8538 -0.6815 -0.8787 -0.7086 -0.9376 -0.9461 -0.6928 -0.9105 -0.6709 -0.8740 -0.6916 -0.9236 -0.9034 -0.8597 -0.9058 -0.8813 2.0312 -0.6640 -0.8911 -0.9260 -0.6786 -0.6965 0.2763 1.8922 1.9774 2.0029 1.9304 1.9827 1.9838 1.8808 1.9750 1.9804 1.9458 1.9568 1.8959 1.9011 1.9253 1.9053 1.9003 1.8977 1.9421 1.9753 1.9650 1.9815 1.9551 1.9793 1.9380 1.9378 1.9781 1.9443 1.9839 1.9632 1.9817 1.9516 1.9553 1.9688 1.9543 1.9576 2.3176 1.9852 1.9623 1.9528 1.9795 1.9842 0.6173 6.1023 4.6848 6.1352 6.0836 6.1001 6.0786 6.1141 4.6994 4.6911 6.1042 6.0973 6.1163 5.2011 4.9953 5.2107 5.2381 4.7661 4.9682 4.7191 4.8586 4.6661 4.8947 4.6956 4.9741 4.9825 4.6828 4.9384 4.6528 4.8817 4.6759 4.9412 4.9164 4.8567 4.9207 4.8953 7.0475 4.6423 4.8978 4.9431 4.6648 4.6777 0.1065 3.6240 0.0325 3.7034 3.6399 3.6675 3.6585 3.6385 0.0318 0.0337 3.6122 3.6984 3.6234 0.0276 0.0320 0.0288 0.0294 0.0331 0.0276 0.0322 0.0301 0.0339 0.0288 0.0336 0.0255 0.0258 0.0319 0.0278 0.0342 0.0290 0.0340 0.0307 0.0317 0.0342 0.0308 0.0284 0.6037 0.0365 0.0310 0.0301 0.0343 0.0346 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 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 3.121089 -0.962918 3.116697 3.165274 3.147302 3.159031 3.118143 -0.972861 -0.979312 3.182078 3.118525 3.127240 -1.180846 -1.044121 -1.199806 -1.198193 -0.658573 -1.206411 -0.997106 -1.125481 -0.944435 -1.142539 -0.979533 -1.215043 -1.220033 -0.978762 -1.174637 -0.949285 -1.137077 -0.961663 -1.164813 -1.158841 -1.114256 -1.161494 -1.125322 1.746351 -0.917036 -1.138799 -1.172776 -0.953495 -0.964850 0.098587 2.351907 -0.722081 2.352795 2.383133 2.372054 2.374380 2.349123 -0.747237 -0.726673 2.357083 2.345292 2.359204 -0.941450 -0.872795 -0.972071 -0.944560 -0.785617 -0.932439 -0.746395 -0.891516 -0.688922 -0.887043 -0.726625 -0.935341 -0.959083 -0.767449 -0.901217 -0.714438 -0.922198 -0.708421 -0.927618 -0.916710 -0.875285 -0.927088 -0.893176 1.345557 -0.651375 -0.917428 -0.939288 -0.718750 -0.707073 0.376832 2.398947 -0.693446 2.429541 2.445887 2.455797 2.460388 2.389662 -0.729728 -0.692097 2.489766 2.397815 2.395951 -0.940577 -0.885576 -0.982202 -0.933559 -0.703255 -1.017245 -0.711352 -0.952736 -0.643292 -0.948564 -0.708110 -1.075062 -1.064158 -0.780163 -0.986373 -0.725951 -0.974364 -0.673910 -0.968725 -0.975224 -0.886285 -0.979965 -0.974664 1.372913 -0.616872 -0.950681 -0.992888 -0.709908 -0.671399 0.311661 -16.27193090 -12.68351777 -4.85702668 21.19523688 4.00304696 18.81182921 -10.45631328 -2.60211350 6.54335478 -1.40093345 -258.9472 324.0766 -138.2223 -264.0102 -11.7013 -348.8044 Mar05-2024 01:21:17 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 0 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Mar05-2024 01:21:18 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 01:21:19 Nodes: 1 Procs: 1 Mar05-2024 01:21:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 01:21:21 Nodes: 1 Procs: 1 Mar05-2024 01:21:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 01:21:22 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.74151353 -12.76687161 -12.77223290 -12.76251344 -12.77290447 -12.77690948 -12.77766119 -12.77793962 -12.77802100 -12.77845150 -12.77906027 -12.77991886 -12.78080967 -12.78074049 -12.78283564 -12.78314760 -12.79229960 -12.77865331 -12.78945415 -12.80040425 -12.80386608 -12.80551765 -12.80752909 -12.80940379 -12.81096818 -12.81151574 -12.81290659 -12.81325634 -12.81390112 -12.81412164 -12.81429731 -12.81492724 -12.81515221 -12.81599415 -12.81647591 -12.81667101 -12.81746942 -12.81759981 -12.81774089 -12.81788629 -12.81802451 -12.81810699 -12.81815352 -12.81816508 -12.81826099 -12.81827490 -12.81830121 -12.81831224 -12.81832698 GEOMETRY CONVERGED