ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 16:56:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 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 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 16:56:57 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 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 0 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 16:56:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.88 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 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 0 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Mar05-2024 16:56:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 16:57:00 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 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 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 0 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Mar05-2024 16:56:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 16:57:00 Nodes: 1 Procs: 1 Mar05-2024 16:57:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 16:57:01 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 16:56:59 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 16:57:00 1 1 Oxygen TZP 1s t21.Si ADF 2019 Mar05-2024 16:56:58 1 1 Silicon TZP 1s t21.H ADF 2019 Mar05-2024 16:56:57 1 1 Hydrogen TZP 1 1 -12.64359920 0.11832702 0.00100000 F 0.03084721 0.00066667 F 0.11832702 0.03084721 0.09214312 0.01000000 F 0.01960081 0.00666667 F Cartesian 1387.526899999999 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0.3195484E+03 3,-3 20 3 -3 3.085523 1.302951 1.092062 Rho 0.3190646E+03 3,-3 21 3 -3 0.259662 3.497298 4.060652 Rho 0.3195484E+03 3,-3 22 3 -3 1.317231 1.096519 3.094122 Rho 0.3190627E+03 3,-3 23 3 -3 -1.125410 0.908474 -3.359337 Rho 0.3188830E+03 3,-3 24 3 -3 -1.166929 -1.352521 2.663557 Rho 0.3189594E+03 3,-3 25 3 -3 -1.362460 2.623860 -1.158556 Rho 0.3189581E+03 3,-3 26 3 -3 -0.214813 3.520642 -3.580762 Rho 0.3196456E+03 3,-3 27 3 -3 1.095929 3.081930 1.310831 Rho 0.3190642E+03 3,-3 28 3 -3 0.921695 -3.387934 -1.068475 Rho 0.3188816E+03 3,-3 29 3 -3 3.446843 -1.520341 1.425439 Rho 0.3192017E+03 3,-3 30 3 -3 3.968356 -0.019637 -3.521381 Rho 0.3195669E+03 3,-3 31 3 -3 3.597858 1.753471 -1.416346 Rho 0.3192709E+03 3,-3 32 3 -3 -3.384038 1.564000 1.370747 Rho 0.3191695E+03 3,-3 33 3 -3 1.777076 -1.403006 3.626713 Rho 0.3192702E+03 3,-3 34 3 -3 1.540406 1.322810 -3.380409 Rho 0.3191678E+03 3,-3 35 3 -3 -1.506860 1.418524 3.463919 Rho 0.3192041E+03 3,-3 36 3 -3 -3.575050 -0.183285 3.572101 Rho 0.3196444E+03 3,-3 37 3 -3 -1.403235 3.609461 1.777870 Rho 0.3192687E+03 3,-3 38 3 -3 1.350669 -3.390675 1.593293 Rho 0.3191696E+03 3,-3 39 3 -3 1.398734 3.430257 -1.517773 Rho 0.3192028E+03 3,-3 40 3 -3 0.017101 -3.513240 4.028344 Rho 0.3195668E+03 3,-3 41 3 -3 -0.028233 -0.033422 -0.006345 Rho 0.1943444E+04 3,-3 42 3 -3 -1.427709 1.110102 -4.272451 Rho 0.4521195E+00 3,-3 43 3 -3 -4.298508 -1.378994 1.159282 Rho 0.4521365E+00 3,-3 44 3 -3 1.118743 -4.306775 -1.355838 Rho 0.4521747E+00 3,-3 45 3 -1 -2.982137 3.444269 0.236888 Rho 0.2399286E+00 |GRAD(Rho)| 0.7650059E-12 GRAD(Rho)x 0.5190155E-12 GRAD(Rho)y -0.5158406E-12 GRAD(Rho)z 0.2230817E-12 Laplacian 0.8796667E+00 (-1/4)Del**2(Rho)) -0.2199167E+00 Diamond 0.3099046E+01 Metallicity 0.7257133E+01 Ellipticity 0.3421622E-02 Gb(Abramov) 0.4126052E+00 Vb(Abramov) -0.6052938E+00 Hb(Abramov) -0.1926885E+00 Ex_ueg -0.1101103E+00 Ec_ueg -0.1443418E-01 Delta_ex -0.1062149E+00 Delta_ec 0.1933000E-01 Delta_et -0.2672911E+00 Pxc 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Delta_ec 0.8889996E-02 Delta_et -0.1044400E+00 Pxc 0.6120098E+01 Qxc -0.3129168E+01 3,-1 48 3 -1 -1.600881 1.860987 0.763534 Rho 0.4377073E-01 |GRAD(Rho)| 0.3781531E-14 GRAD(Rho)x -0.2167436E-14 GRAD(Rho)y 0.3034874E-14 GRAD(Rho)z -0.6258887E-15 Laplacian 0.1705516E+00 (-1/4)Del**2(Rho)) -0.4263790E-01 Diamond 0.7115344E-01 Metallicity 0.2196496E+01 Ellipticity 0.2978860E-01 Gb(Abramov) 0.4403426E-01 Vb(Abramov) -0.4543062E-01 Hb(Abramov) -0.1396361E-02 Ex_ueg -0.1139279E-01 Ec_ueg -0.2073552E-02 Delta_ex -0.1352686E-01 Delta_ec 0.4995023E-02 Delta_et -0.5083862E-01 Pxc 0.5494335E+01 Qxc -0.2708068E+01 3,-1 49 3 -1 -1.827868 2.708583 -0.377936 Rho 0.1331820E+00 |GRAD(Rho)| 0.4794202E-15 GRAD(Rho)x -0.3320572E-15 GRAD(Rho)y -0.3321386E-16 GRAD(Rho)z 0.3442071E-15 Laplacian 0.5600493E+00 (-1/4)Del**2(Rho)) -0.1400123E+00 Diamond 0.9837260E+00 Metallicity 0.4273622E+01 Ellipticity 0.2302884E-02 Gb(Abramov) 0.1930682E+00 Vb(Abramov) -0.2461240E+00 Hb(Abramov) -0.5305584E-01 Ex_ueg -0.5023184E-01 Ec_ueg -0.7375775E-02 Delta_ex -0.5842335E-01 Delta_ec 0.1462583E-01 Delta_et -0.1912735E+00 Pxc 0.6810380E+01 Qxc -0.3994533E+01 3,-1 50 3 +1 -0.598080 1.497770 -0.460463 Rho 0.1068624E-01 |GRAD(Rho)| 0.2062523E-16 GRAD(Rho)x 0.1345895E-16 GRAD(Rho)y 0.7506525E-18 GRAD(Rho)z -0.1561068E-16 Laplacian 0.4300499E-01 (-1/4)Del**2(Rho)) -0.1075125E-01 Diamond 0.1448308E-02 Metallicity 0.8307473E+00 Ellipticity -0.1417914E+01 Gb(Abramov) 0.8656094E-02 Vb(Abramov) -0.6560939E-02 Hb(Abramov) 0.2095154E-02 Ex_ueg -0.1738407E-02 Ec_ueg -0.3992659E-03 Delta_ex -0.2043153E-02 Delta_ec 0.5450905E-03 Delta_et -0.3983035E-02 Pxc 0.4354008E+01 Qxc -0.3748282E+01 3,+1 51 3 -1 -2.890077 2.141725 0.955172 Rho 0.1729792E+00 |GRAD(Rho)| 0.8507247E-16 GRAD(Rho)x 0.6772198E-16 GRAD(Rho)y -0.3146897E-16 GRAD(Rho)z -0.4075245E-16 Laplacian 0.6392583E+00 (-1/4)Del**2(Rho)) -0.1598146E+00 Diamond 0.1553448E+01 Metallicity 0.5788862E+01 Ellipticity 0.5962857E-01 Gb(Abramov) 0.2607338E+00 Vb(Abramov) -0.3616531E+00 Hb(Abramov) -0.1009192E+00 Ex_ueg -0.7118310E-01 Ec_ueg -0.9930399E-02 Delta_ex -0.7125446E-01 Delta_ec 0.1588001E-01 Delta_et -0.2159050E+00 Pxc 0.7168201E+01 Qxc -0.4487052E+01 3,-1 52 3 -1 -1.845414 3.228842 1.174790 Rho 0.1969620E+00 |GRAD(Rho)| 0.2508315E-13 GRAD(Rho)x -0.1407181E-13 GRAD(Rho)y -0.1021684E-13 GRAD(Rho)z -0.1807663E-13 Laplacian 0.7122532E+00 (-1/4)Del**2(Rho)) -0.1780633E+00 Diamond 0.2024398E+01 Metallicity 0.6450839E+01 Ellipticity 0.5898797E-01 Gb(Abramov) 0.3101518E+00 Vb(Abramov) -0.4422403E+00 Hb(Abramov) -0.1320885E+00 Ex_ueg -0.8463728E-01 Ec_ueg -0.1151497E-01 Delta_ex -0.8203905E-01 Delta_ec 0.1711586E-01 Delta_et -0.2359506E+00 Pxc 0.7350195E+01 Qxc -0.4793161E+01 3,-1 53 3 +1 -0.652262 0.459481 -1.896052 Rho 0.6472233E-02 |GRAD(Rho)| 0.6201005E-17 GRAD(Rho)x 0.3505611E-17 GRAD(Rho)y 0.3206601E-17 GRAD(Rho)z 0.3985081E-17 Laplacian 0.2334781E-01 (-1/4)Del**2(Rho)) -0.5836952E-02 Diamond 0.5204657E-03 Metallicity 0.6634231E+00 Ellipticity -0.1728968E+01 Gb(Abramov) 0.4536696E-02 Vb(Abramov) -0.3236440E-02 Hb(Abramov) 0.1300256E-02 Ex_ueg -0.8908213E-03 Ec_ueg -0.2108090E-03 Delta_ex -0.1056695E-02 Delta_ec 0.4413542E-03 Delta_et -0.2703914E-02 Pxc 0.4225728E+01 Qxc -0.2394211E+01 3,+1 54 3 -1 -0.973465 0.092890 -2.112626 Rho 0.7142412E-02 |GRAD(Rho)| 0.7782335E-15 GRAD(Rho)x 0.4296798E-15 GRAD(Rho)y 0.3124653E-15 GRAD(Rho)z 0.5686722E-15 Laplacian 0.2780758E-01 (-1/4)Del**2(Rho)) -0.6951895E-02 Diamond 0.1331801E-02 Metallicity 0.6564347E+00 Ellipticity 0.4248158E+00 Gb(Abramov) 0.5395174E-02 Vb(Abramov) -0.3838453E-02 Hb(Abramov) 0.1556721E-02 Ex_ueg -0.1015886E-02 Ec_ueg -0.2402435E-03 Delta_ex -0.1647612E-02 Delta_ec 0.1168141E-02 Delta_et -0.6946777E-02 Pxc 0.4228569E+01 Qxc -0.1410457E+01 3,-1 55 3 -1 -0.377743 0.381937 0.435857 Rho 0.1214174E+00 |GRAD(Rho)| 0.4773762E-16 GRAD(Rho)x -0.3278515E-16 GRAD(Rho)y -0.3246212E-16 GRAD(Rho)z -0.1225665E-16 Laplacian 0.5929791E+00 (-1/4)Del**2(Rho)) -0.1482448E+00 Diamond 0.1108476E+01 Metallicity 0.3459727E+01 Ellipticity 0.9344048E-02 Gb(Abramov) 0.1843109E+00 Vb(Abramov) -0.2203771E+00 Hb(Abramov) -0.3606615E-01 Ex_ueg -0.4440442E-01 Ec_ueg -0.6639795E-02 Delta_ex -0.6282886E-01 Delta_ec 0.1999009E-01 Delta_et -0.2644299E+00 Pxc 0.6687619E+01 Qxc -0.3143000E+01 3,-1 56 3 -1 -0.623897 1.543025 -2.973340 Rho 0.1526901E+00 |GRAD(Rho)| 0.1481760E-15 GRAD(Rho)x -0.4952093E-16 GRAD(Rho)y 0.1283424E-15 GRAD(Rho)z -0.5506392E-16 Laplacian 0.5941752E+00 (-1/4)Del**2(Rho)) -0.1485438E+00 Diamond 0.1249912E+01 Metallicity 0.5058828E+01 Ellipticity 0.1338324E+00 Gb(Abramov) 0.2242721E+00 Vb(Abramov) -0.3000005E+00 Hb(Abramov) -0.7572833E-01 Ex_ueg -0.6027438E-01 Ec_ueg -0.8615939E-02 Delta_ex -0.6428150E-01 Delta_ec 0.1535349E-01 Delta_et -0.2057010E+00 Pxc 0.6995684E+01 Qxc -0.4186769E+01 3,-1 57 3 -1 -0.459844 1.626879 1.916198 Rho 0.4756715E-01 |GRAD(Rho)| 0.9850056E-16 GRAD(Rho)x 0.1807822E-16 GRAD(Rho)y 0.6262729E-16 GRAD(Rho)z 0.7384687E-16 Laplacian 0.1847293E+00 (-1/4)Del**2(Rho)) -0.4618232E-01 Diamond 0.8625818E-01 Metallicity 0.2329464E+01 Ellipticity 0.4129593E-01 Gb(Abramov) 0.4871822E-01 Vb(Abramov) -0.5125412E-01 Hb(Abramov) -0.2535899E-02 Ex_ueg -0.1272901E-01 Ec_ueg -0.2280843E-02 Delta_ex -0.1495867E-01 Delta_ec 0.5403717E-02 Delta_et -0.5621603E-01 Pxc 0.5580835E+01 Qxc -0.2768218E+01 3,-1 58 3 +1 0.577641 0.497974 1.771793 Rho 0.8063663E-02 |GRAD(Rho)| 0.9038095E-14 GRAD(Rho)x -0.8404496E-14 GRAD(Rho)y 0.3080064E-14 GRAD(Rho)z -0.1250926E-14 Laplacian 0.3238295E-01 (-1/4)Del**2(Rho)) -0.8095738E-02 Diamond 0.7668786E-03 Metallicity 0.6900026E+00 Ellipticity -0.1356408E+01 Gb(Abramov) 0.6328172E-02 Vb(Abramov) -0.4560606E-02 Hb(Abramov) 0.1767566E-02 Ex_ueg -0.1194249E-02 Ec_ueg -0.2810472E-03 Delta_ex -0.1442297E-02 Delta_ec 0.4320567E-03 Delta_et -0.2924051E-02 Pxc 0.4249283E+01 Qxc -0.3338213E+01 3,+1 59 3 +1 0.499788 1.750730 0.583655 Rho 0.8052394E-02 |GRAD(Rho)| 0.1490161E-13 GRAD(Rho)x 0.3141741E-14 GRAD(Rho)y -0.4473632E-14 GRAD(Rho)z -0.1386268E-13 Laplacian 0.3233373E-01 (-1/4)Del**2(Rho)) -0.8083433E-02 Diamond 0.7644250E-03 Metallicity 0.6894440E+00 Ellipticity -0.1356245E+01 Gb(Abramov) 0.6317801E-02 Vb(Abramov) -0.4552169E-02 Hb(Abramov) 0.1765632E-02 Ex_ueg -0.1192024E-02 Ec_ueg -0.2805457E-03 Delta_ex -0.1439677E-02 Delta_ec 0.4315492E-03 Delta_et -0.2919446E-02 Pxc 0.4248948E+01 Qxc -0.3336068E+01 3,+1 60 3 -1 0.455769 1.601444 -1.650561 Rho 0.6787526E-01 |GRAD(Rho)| 0.1241387E-15 GRAD(Rho)x 0.7934158E-16 GRAD(Rho)y -0.1550917E-16 GRAD(Rho)z 0.9420616E-16 Laplacian 0.2435108E+00 (-1/4)Del**2(Rho)) -0.6087769E-01 Diamond 0.1816372E+00 Metallicity 0.3196055E+01 Ellipticity 0.2501108E-01 Gb(Abramov) 0.7301320E-01 Vb(Abramov) -0.8514871E-01 Hb(Abramov) -0.1213551E-01 Ex_ueg -0.2044877E-01 Ec_ueg -0.3424496E-02 Delta_ex -0.2151104E-01 Delta_ec 0.6962160E-02 Delta_et -0.7918527E-01 Pxc 0.5971321E+01 Qxc -0.3089708E+01 3,-1 61 3 +3 1.134314 1.129351 1.143057 Rho 0.4292419E-02 |GRAD(Rho)| 0.7709039E-14 GRAD(Rho)x -0.5385443E-14 GRAD(Rho)y 0.3915548E-14 GRAD(Rho)z -0.3885199E-14 Laplacian 0.1696639E-01 (-1/4)Del**2(Rho)) -0.4241598E-02 Diamond 0.9946564E-04 Metallicity 0.4604620E+00 Ellipticity -0.3377879E-02 Gb(Abramov) 0.3153248E-02 Vb(Abramov) -0.2064898E-02 Hb(Abramov) 0.1088350E-02 Ex_ueg -0.5152142E-03 Ec_ueg -0.1165909E-03 Delta_ex -0.5657448E-03 Delta_ec 0.8144734E-04 Delta_et -0.6081147E-03 Pxc 0.4418990E+01 Qxc -0.6946142E+01 3,+3 62 3 +1 1.503175 -0.486003 -0.576185 Rho 0.1072159E-01 |GRAD(Rho)| 0.9695582E-17 GRAD(Rho)x -0.5584502E-17 GRAD(Rho)y 0.7782208E-17 GRAD(Rho)z -0.1501629E-17 Laplacian 0.4317595E-01 (-1/4)Del**2(Rho)) -0.1079399E-01 Diamond 0.1458958E-02 Metallicity 0.8320254E+00 Ellipticity -0.1417583E+01 Gb(Abramov) 0.8692803E-02 Vb(Abramov) -0.6591619E-02 Hb(Abramov) 0.2101184E-02 Ex_ueg -0.1746079E-02 Ec_ueg -0.4008794E-03 Delta_ex -0.2052482E-02 Delta_ec 0.5462387E-03 Delta_et -0.3995507E-02 Pxc 0.4355622E+01 Qxc -0.3757482E+01 3,+1 63 3 +1 1.755073 0.565545 0.509603 Rho 0.8069004E-02 |GRAD(Rho)| 0.4953829E-17 GRAD(Rho)x -0.1590655E-17 GRAD(Rho)y 0.2873093E-17 GRAD(Rho)z -0.3708850E-17 Laplacian 0.3240273E-01 (-1/4)Del**2(Rho)) -0.8100683E-02 Diamond 0.7680665E-03 Metallicity 0.6903427E+00 Ellipticity -0.1356735E+01 Gb(Abramov) 0.6332496E-02 Vb(Abramov) -0.4564310E-02 Hb(Abramov) 0.1768186E-02 Ex_ueg -0.1195304E-02 Ec_ueg -0.2812848E-03 Delta_ex -0.1443434E-02 Delta_ec 0.4323441E-03 Delta_et -0.2926469E-02 Pxc 0.4249442E+01 Qxc -0.3338623E+01 3,+1 64 3 +1 1.342286 1.126740 -2.099154 Rho 0.2954442E-01 |GRAD(Rho)| 0.5557405E-16 GRAD(Rho)x -0.3207423E-16 GRAD(Rho)y -0.1403143E-17 GRAD(Rho)z 0.4536243E-16 Laplacian 0.1159835E+00 (-1/4)Del**2(Rho)) -0.2899586E-01 Diamond 0.1886786E-01 Metallicity 0.1677553E+01 Ellipticity -0.4932778E+01 Gb(Abramov) 0.2743759E-01 Vb(Abramov) -0.2587932E-01 Hb(Abramov) 0.1558271E-02 Ex_ueg -0.6745576E-02 Ec_ueg -0.1320132E-02 Delta_ex -0.7524799E-02 Delta_ec 0.1933131E-02 Delta_et -0.1776890E-01 Pxc 0.5109774E+01 Qxc -0.3892544E+01 3,+1 65 3 +1 1.143672 -2.110331 1.386133 Rho 0.2943675E-01 |GRAD(Rho)| 0.1324852E-16 GRAD(Rho)x 0.1976666E-17 GRAD(Rho)y -0.2478010E-18 GRAD(Rho)z 0.1309788E-16 Laplacian 0.1153423E+00 (-1/4)Del**2(Rho)) -0.2883558E-01 Diamond 0.1857857E-01 Metallicity 0.1676644E+01 Ellipticity -0.4752923E+01 Gb(Abramov) 0.2728155E-01 Vb(Abramov) -0.2572753E-01 Hb(Abramov) 0.1554025E-02 Ex_ueg -0.6712818E-02 Ec_ueg -0.1314591E-02 Delta_ex -0.7467885E-02 Delta_ec 0.1908290E-02 Delta_et -0.1752700E-01 Pxc 0.5106394E+01 Qxc -0.3913391E+01 3,+1 66 3 -1 1.764576 -2.942001 0.829596 Rho 0.1037269E+00 |GRAD(Rho)| 0.1290059E-12 GRAD(Rho)x -0.1062190E-12 GRAD(Rho)y 0.3658698E-13 GRAD(Rho)z 0.6341481E-13 Laplacian 0.3946639E+00 (-1/4)Del**2(Rho)) -0.9866597E-01 Diamond 0.5178089E+00 Metallicity 0.3998262E+01 Ellipticity 0.2123432E-01 Gb(Abramov) 0.1315261E+00 Vb(Abramov) -0.1643861E+00 Hb(Abramov) -0.3286008E-01 Ex_ueg -0.3599483E-01 Ec_ueg -0.5551361E-02 Delta_ex -0.3886934E-01 Delta_ec 0.1105618E-01 Delta_et -0.1385120E+00 Pxc 0.6483965E+01 Qxc -0.3515622E+01 3,-1 67 3 +1 0.465193 -1.923813 -0.610615 Rho 0.6458920E-02 |GRAD(Rho)| 0.9540180E-16 GRAD(Rho)x 0.6932213E-16 GRAD(Rho)y 0.3270655E-16 GRAD(Rho)z -0.5679990E-16 Laplacian 0.2342499E-01 (-1/4)Del**2(Rho)) -0.5856248E-02 Diamond 0.5225228E-03 Metallicity 0.6589718E+00 Ellipticity -0.1722634E+01 Gb(Abramov) 0.4547349E-02 Vb(Abramov) -0.3238450E-02 Hb(Abramov) 0.1308899E-02 Ex_ueg -0.8883789E-03 Ec_ueg -0.2102264E-03 Delta_ex -0.1060864E-02 Delta_ec 0.4449218E-03 Delta_et -0.2722843E-02 Pxc 0.4225820E+01 Qxc -0.2384382E+01 3,+1 68 3 -1 1.615833 -1.666309 0.488403 Rho 0.6857060E-01 |GRAD(Rho)| 0.2802897E-13 GRAD(Rho)x -0.1571148E-13 GRAD(Rho)y 0.1537992E-15 GRAD(Rho)z 0.2321097E-13 Laplacian 0.2469543E+00 (-1/4)Del**2(Rho)) -0.6173857E-01 Diamond 0.1867146E+00 Metallicity 0.3205481E+01 Ellipticity 0.2533394E-01 Gb(Abramov) 0.7414268E-01 Vb(Abramov) -0.8654680E-01 Hb(Abramov) -0.1240411E-01 Ex_ueg -0.2072855E-01 Ec_ueg -0.3464559E-02 Delta_ex -0.2187117E-01 Delta_ec 0.7056841E-02 Delta_et -0.8045940E-01 Pxc 0.5983029E+01 Qxc -0.3099286E+01 3,-1 69 3 -1 2.937976 -3.085795 -0.099644 Rho 0.2461385E+00 |GRAD(Rho)| 0.3396424E-13 GRAD(Rho)x -0.1138206E-13 GRAD(Rho)y -0.2738434E-13 GRAD(Rho)z -0.1655644E-13 Laplacian 0.9139416E+00 (-1/4)Del**2(Rho)) -0.2284854E+00 Diamond 0.3351327E+01 Metallicity 0.7288876E+01 Ellipticity 0.9055292E-02 Gb(Abramov) 0.4298905E+00 Vb(Abramov) -0.6312957E+00 Hb(Abramov) -0.2014051E+00 Ex_ueg -0.1139264E+00 Ec_ueg -0.1486448E-01 Delta_ex -0.1112534E+00 Delta_ec 0.2021462E-01 Delta_et -0.2810286E+00 Pxc 0.7664338E+01 Qxc -0.5503608E+01 3,-1 70 3 +1 2.232949 -1.295724 1.090624 Rho 0.3125365E-01 |GRAD(Rho)| 0.6540517E-16 GRAD(Rho)x 0.6470499E-16 GRAD(Rho)y -0.9439922E-17 GRAD(Rho)z 0.1410392E-17 Laplacian 0.1260479E+00 (-1/4)Del**2(Rho)) -0.3151197E-01 Diamond 0.2263624E-01 Metallicity 0.1695296E+01 Ellipticity -0.5637906E+01 Gb(Abramov) 0.2991167E-01 Vb(Abramov) -0.2831136E-01 Hb(Abramov) 0.1600306E-02 Ex_ueg -0.7270864E-02 Ec_ueg -0.1408451E-02 Delta_ex -0.8341880E-02 Delta_ec 0.2169616E-02 Delta_et -0.2020338E-01 Pxc 0.5162311E+01 Qxc -0.3844865E+01 3,+1 71 3 -1 -2.136900 -0.960336 0.134268 Rho 0.7164536E-02 |GRAD(Rho)| 0.6789676E-16 GRAD(Rho)x -0.4893382E-16 GRAD(Rho)y -0.4623900E-16 GRAD(Rho)z -0.8798031E-17 Laplacian 0.2790582E-01 (-1/4)Del**2(Rho)) -0.6976456E-02 Diamond 0.1341420E-02 Metallicity 0.6575041E+00 Ellipticity 0.4251585E+00 Gb(Abramov) 0.5415478E-02 Vb(Abramov) -0.3854501E-02 Hb(Abramov) 0.1560977E-02 Ex_ueg -0.1020084E-02 Ec_ueg -0.2412187E-03 Delta_ex -0.1653993E-02 Delta_ec 0.1171595E-02 Delta_et -0.6974122E-02 Pxc 0.4228874E+01 Qxc -0.1411744E+01 3,-1 72 3 -1 -2.983246 -0.600734 1.591190 Rho 0.1528188E+00 |GRAD(Rho)| 0.4040699E-13 GRAD(Rho)x -0.3707822E-14 GRAD(Rho)y 0.4023440E-13 GRAD(Rho)z -0.4116038E-15 Laplacian 0.5943133E+00 (-1/4)Del**2(Rho)) -0.1485783E+00 Diamond 0.1251797E+01 Metallicity 0.5064760E+01 Ellipticity 0.1326033E+00 Gb(Abramov) 0.2244712E+00 Vb(Abramov) -0.3003640E+00 Hb(Abramov) -0.7589283E-01 Ex_ueg -0.6034214E-01 Ec_ueg -0.8624200E-02 Delta_ex -0.6431292E-01 Delta_ec 0.1535955E-01 Delta_et -0.2058199E+00 Pxc 0.6996839E+01 Qxc -0.4187162E+01 3,-1 73 3 +1 -1.916731 -0.639887 0.496552 Rho 0.6496153E-02 |GRAD(Rho)| 0.4957350E-17 GRAD(Rho)x -0.8395180E-19 GRAD(Rho)y 0.1288749E-17 GRAD(Rho)z 0.4786167E-17 Laplacian 0.2350335E-01 (-1/4)Del**2(Rho)) -0.5875838E-02 Diamond 0.5276854E-03 Metallicity 0.6630970E+00 Ellipticity -0.1730141E+01 Gb(Abramov) 0.4566600E-02 Vb(Abramov) -0.3257363E-02 Hb(Abramov) 0.1309238E-02 Ex_ueg -0.8952137E-03 Ec_ueg -0.2118559E-03 Delta_ex -0.1065385E-02 Delta_ec 0.4456165E-03 Delta_et -0.2731973E-02 Pxc 0.4225579E+01 Qxc -0.2390811E+01 3,+1 74 3 +1 -0.472996 -0.595626 1.530509 Rho 0.1072158E-01 |GRAD(Rho)| 0.1237566E-13 GRAD(Rho)x -0.5013080E-14 GRAD(Rho)y 0.9136864E-14 GRAD(Rho)z -0.6674115E-14 Laplacian 0.4317570E-01 (-1/4)Del**2(Rho)) -0.1079392E-01 Diamond 0.1458628E-02 Metallicity 0.8320296E+00 Ellipticity -0.1417191E+01 Gb(Abramov) 0.8692760E-02 Vb(Abramov) -0.6591596E-02 Hb(Abramov) 0.2101164E-02 Ex_ueg -0.1746078E-02 Ec_ueg -0.4008792E-03 Delta_ex -0.2052362E-02 Delta_ec 0.5460431E-03 Delta_et -0.3994236E-02 Pxc 0.4355622E+01 Qxc -0.3758609E+01 3,+1 75 3 -1 -1.655035 0.466120 1.639042 Rho 0.6889778E-01 |GRAD(Rho)| 0.1398603E-15 GRAD(Rho)x 0.5538664E-16 GRAD(Rho)y 0.7665394E-16 GRAD(Rho)z -0.1030407E-15 Laplacian 0.2477772E+00 (-1/4)Del**2(Rho)) -0.6194429E-01 Diamond 0.1884786E+00 Metallicity 0.3220282E+01 Ellipticity 0.2566861E-01 Gb(Abramov) 0.7454255E-01 Vb(Abramov) -0.8714080E-01 Hb(Abramov) -0.1259825E-01 Ex_ueg -0.2086053E-01 Ec_ueg -0.3483428E-02 Delta_ex -0.2196905E-01 Delta_ec 0.7076307E-02 Delta_et -0.8077226E-01 Pxc 0.5988507E+01 Qxc -0.3104593E+01 3,-1 76 3 +1 -2.102605 1.366225 1.158479 Rho 0.2942870E-01 |GRAD(Rho)| 0.1137203E-15 GRAD(Rho)x -0.7343922E-16 GRAD(Rho)y 0.8488053E-16 GRAD(Rho)z -0.1828351E-16 Laplacian 0.1153658E+00 (-1/4)Del**2(Rho)) -0.2884145E-01 Diamond 0.1854408E-01 Metallicity 0.1675539E+01 Ellipticity -0.4673771E+01 Gb(Abramov) 0.2728179E-01 Vb(Abramov) -0.2572214E-01 Hb(Abramov) 0.1559655E-02 Ex_ueg -0.6710370E-02 Ec_ueg -0.1314176E-02 Delta_ex -0.7466121E-02 Delta_ec 0.1903802E-02 Delta_et -0.1748518E-01 Pxc 0.5106140E+01 Qxc -0.3921690E+01 3,+1 77 3 -1 -0.407537 -0.411447 -0.381646 Rho 0.1743864E+00 |GRAD(Rho)| 0.1076350E-13 GRAD(Rho)x 0.5477077E-14 GRAD(Rho)y 0.6325997E-14 GRAD(Rho)z 0.6770251E-14 Laplacian 0.1116543E+01 (-1/4)Del**2(Rho)) -0.2791356E+00 Diamond 0.3113183E+01 Metallicity 0.3359377E+01 Ellipticity 0.2081815E-03 Gb(Abramov) 0.3423774E+00 Vb(Abramov) -0.4056191E+00 Hb(Abramov) -0.6324176E-01 Ex_ueg -0.7195623E-01 Ec_ueg -0.1002246E-01 Delta_ex -0.1277492E+00 Delta_ec 0.3311047E-01 Delta_et -0.4658819E+00 Pxc 0.7179496E+01 Qxc -0.3858273E+01 3,-1 78 3 -1 0.099436 -2.143479 -0.930099 Rho 0.7131406E-02 |GRAD(Rho)| 0.3663670E-16 GRAD(Rho)x -0.1665013E-16 GRAD(Rho)y 0.3249981E-16 GRAD(Rho)z 0.2963768E-17 Laplacian 0.2775433E-01 (-1/4)Del**2(Rho)) -0.6938581E-02 Diamond 0.1327859E-02 Metallicity 0.6560060E+00 Ellipticity 0.4192546E+00 Gb(Abramov) 0.5384346E-02 Vb(Abramov) -0.3830111E-02 Hb(Abramov) 0.1554235E-02 Ex_ueg -0.1013799E-02 Ec_ueg -0.2397583E-03 Delta_ex -0.1644780E-02 Delta_ec 0.1167310E-02 Delta_et -0.6938154E-02 Pxc 0.4228421E+01 Qxc -0.1409035E+01 3,-1 79 3 -1 0.228618 -2.975794 3.477706 Rho 0.2399477E+00 |GRAD(Rho)| 0.3338321E-10 GRAD(Rho)x -0.9010289E-11 GRAD(Rho)y -0.2251740E-10 GRAD(Rho)z 0.2293949E-10 Laplacian 0.8803291E+00 (-1/4)Del**2(Rho)) -0.2200823E+00 Diamond 0.3101239E+01 Metallicity 0.7252634E+01 Ellipticity 0.3550084E-02 Gb(Abramov) 0.4127509E+00 Vb(Abramov) -0.6054195E+00 Hb(Abramov) -0.1926686E+00 Ex_ueg -0.1101219E+00 Ec_ueg -0.1443550E-01 Delta_ex -0.1062948E+00 Delta_ec 0.1933993E-01 Delta_et -0.2674106E+00 Pxc 0.7628551E+01 Qxc -0.5496131E+01 3,-1 80 3 -1 0.748576 -1.603021 1.886874 Rho 0.4407818E-01 |GRAD(Rho)| 0.4036428E-15 GRAD(Rho)x 0.3855363E-15 GRAD(Rho)y -0.4049961E-16 GRAD(Rho)z -0.1124680E-15 Laplacian 0.1717913E+00 (-1/4)Del**2(Rho)) -0.4294783E-01 Diamond 0.7237444E-01 Metallicity 0.2206233E+01 Ellipticity 0.2879194E-01 Gb(Abramov) 0.4442404E-01 Vb(Abramov) -0.4590025E-01 Hb(Abramov) -0.1476209E-02 Ex_ueg -0.1149961E-01 Ec_ueg -0.2090251E-02 Delta_ex -0.1365002E-01 Delta_ec 0.5032748E-02 Delta_et -0.5131798E-01 Pxc 0.5501546E+01 Qxc -0.2712240E+01 3,-1 81 3 +1 1.049708 2.217218 -1.300878 Rho 0.3120809E-01 |GRAD(Rho)| 0.2150230E-15 GRAD(Rho)x -0.1217360E-15 GRAD(Rho)y -0.1709737E-15 GRAD(Rho)z 0.4672510E-16 Laplacian 0.1253120E+00 (-1/4)Del**2(Rho)) -0.3132800E-01 Diamond 0.2208553E-01 Metallicity 0.1701110E+01 Ellipticity -0.4895200E+01 Gb(Abramov) 0.2976740E-01 Vb(Abramov) -0.2820679E-01 Hb(Abramov) 0.1560605E-02 Ex_ueg -0.7256735E-02 Ec_ueg -0.1406089E-02 Delta_ex -0.8259744E-02 Delta_ec 0.2103089E-02 Delta_et -0.1958004E-01 Pxc 0.5160937E+01 Qxc -0.3927435E+01 3,+1 82 3 +1 -1.290620 1.070224 2.252111 Rho 0.3128018E-01 |GRAD(Rho)| 0.9798160E-16 GRAD(Rho)x 0.3816575E-17 GRAD(Rho)y -0.8630158E-16 GRAD(Rho)z -0.4623706E-16 Laplacian 0.1259834E+00 (-1/4)Del**2(Rho)) -0.3149586E-01 Diamond 0.2250270E-01 Metallicity 0.1698563E+01 Ellipticity -0.5326276E+01 Gb(Abramov) 0.2991353E-01 Vb(Abramov) -0.2833119E-01 Hb(Abramov) 0.1582334E-02 Ex_ueg -0.7279095E-02 Ec_ueg -0.1409828E-02 Delta_ex -0.8327570E-02 Delta_ec 0.2147158E-02 Delta_et -0.1999936E-01 Pxc 0.5163110E+01 Qxc -0.3878415E+01 3,+1 83 3 +1 1.803974 1.798103 1.803772 Rho 0.1082110E-01 |GRAD(Rho)| 0.2055329E-16 GRAD(Rho)x -0.1091766E-16 GRAD(Rho)y 0.1738343E-16 GRAD(Rho)z -0.1028877E-17 Laplacian 0.5211734E-01 (-1/4)Del**2(Rho)) -0.1302933E-01 Diamond 0.1829428E-02 Metallicity 0.6999761E+00 Ellipticity -0.1250410E+01 Gb(Abramov) 0.1020626E-01 Vb(Abramov) -0.7383186E-02 Hb(Abramov) 0.2823074E-02 Ex_ueg -0.1767720E-02 Ec_ueg -0.4054240E-03 Delta_ex -0.2498778E-02 Delta_ec 0.6865461E-03 Delta_et -0.5010632E-02 Pxc 0.4360177E+01 Qxc -0.3639635E+01 3,+1 84 3 -1 0.701799 2.832179 -1.968078 Rho 0.8527928E-01 |GRAD(Rho)| 0.2106995E-15 GRAD(Rho)x 0.4992582E-16 GRAD(Rho)y 0.1006987E-15 GRAD(Rho)z 0.1782174E-15 Laplacian 0.3254449E+00 (-1/4)Del**2(Rho)) -0.8136122E-01 Diamond 0.3315143E+00 Metallicity 0.3498444E+01 Ellipticity 0.2777483E-01 Gb(Abramov) 0.1016804E+00 Vb(Abramov) -0.1219996E+00 Hb(Abramov) -0.2031920E-01 Ex_ueg -0.2772318E-01 Ec_ueg -0.4442318E-02 Delta_ex -0.3052222E-01 Delta_ec 0.9300622E-02 Delta_et -0.1116859E+00 Pxc 0.6240702E+01 Qxc -0.3281740E+01 3,-1 85 3 +1 2.245190 1.520268 -1.045806 Rho 0.2252939E-01 |GRAD(Rho)| 0.1127517E-13 GRAD(Rho)x -0.1269120E-14 GRAD(Rho)y 0.8909940E-14 GRAD(Rho)z 0.6792041E-14 Laplacian 0.7760860E-01 (-1/4)Del**2(Rho)) -0.1940215E-01 Diamond 0.7146025E-02 Metallicity 0.1595705E+01 Ellipticity -0.2310850E+01 Gb(Abramov) 0.1809478E-01 Vb(Abramov) -0.1678742E-01 Hb(Abramov) 0.1307367E-02 Ex_ueg -0.4699493E-02 Ec_ueg -0.9651459E-03 Delta_ex -0.4489084E-02 Delta_ec 0.9493467E-03 Delta_et -0.8278593E-02 Pxc 0.4869205E+01 Qxc -0.4728603E+01 3,+1 86 3 -1 0.559063 2.708970 2.031866 Rho 0.1010917E+00 |GRAD(Rho)| 0.1199430E-15 GRAD(Rho)x 0.8269074E-16 GRAD(Rho)y 0.7555195E-16 GRAD(Rho)z 0.4290052E-16 Laplacian 0.4199399E+00 (-1/4)Del**2(Rho)) -0.1049850E+00 Diamond 0.5335385E+00 Metallicity 0.3599855E+01 Ellipticity 0.2934817E-01 Gb(Abramov) 0.1329784E+00 Vb(Abramov) -0.1609719E+00 Hb(Abramov) -0.2799346E-01 Ex_ueg -0.3478075E-01 Ec_ueg -0.5391229E-02 Delta_ex -0.4110151E-01 Delta_ec 0.1181331E-01 Delta_et -0.1472245E+00 Pxc 0.6451358E+01 Qxc -0.3479253E+01 3,-1 87 3 -1 2.032813 0.556933 2.717812 Rho 0.1016817E+00 |GRAD(Rho)| 0.1521181E-13 GRAD(Rho)x 0.1919133E-14 GRAD(Rho)y 0.1370608E-13 GRAD(Rho)z -0.6313424E-14 Laplacian 0.4224433E+00 (-1/4)Del**2(Rho)) -0.1056108E+00 Diamond 0.5405568E+00 Metallicity 0.3613399E+01 Ellipticity 0.2927221E-01 Gb(Abramov) 0.1340095E+00 Vb(Abramov) -0.1624083E+00 Hb(Abramov) -0.2839873E-01 Ex_ueg -0.3505167E-01 Ec_ueg -0.5427034E-02 Delta_ex -0.4140351E-01 Delta_ec 0.1187022E-01 Delta_et -0.1481069E+00 Pxc 0.6458715E+01 Qxc -0.3488015E+01 3,-1 88 3 -1 1.852401 0.729444 -1.592590 Rho 0.4447377E-01 |GRAD(Rho)| 0.3997980E-16 GRAD(Rho)x 0.3892138E-16 GRAD(Rho)y -0.9071299E-17 GRAD(Rho)z -0.1105802E-17 Laplacian 0.1734331E+00 (-1/4)Del**2(Rho)) -0.4335828E-01 Diamond 0.7396925E-01 Metallicity 0.2218134E+01 Ellipticity 0.2766581E-01 Gb(Abramov) 0.4493459E-01 Vb(Abramov) -0.4651091E-01 Hb(Abramov) -0.1576316E-02 Ex_ueg -0.1163743E-01 Ec_ueg -0.2111761E-02 Delta_ex -0.1381185E-01 Delta_ec 0.5081415E-02 Delta_et -0.5193707E-01 Pxc 0.5510768E+01 Qxc -0.2718111E+01 3,-1 89 3 -1 2.122359 0.912691 -2.884836 Rho 0.1720478E+00 |GRAD(Rho)| 0.4328769E-15 GRAD(Rho)x -0.2853078E-15 GRAD(Rho)y 0.2806593E-15 GRAD(Rho)z -0.1649614E-15 Laplacian 0.6361893E+00 (-1/4)Del**2(Rho)) -0.1590473E+00 Diamond 0.1536239E+01 Metallicity 0.5764681E+01 Ellipticity 0.5941403E-01 Gb(Abramov) 0.2588411E+00 Vb(Abramov) -0.3586348E+00 Hb(Abramov) -0.9979374E-01 Ex_ueg -0.7067251E-01 Ec_ueg -0.9869525E-02 Delta_ex -0.7081887E-01 Delta_ec 0.1582934E-01 Delta_et -0.2150890E+00 Pxc 0.7160680E+01 Qxc -0.4473898E+01 3,-1 90 3 -1 2.266215 -0.749622 2.980821 Rho 0.7674212E-01 |GRAD(Rho)| 0.3223579E-13 GRAD(Rho)x -0.1595520E-13 GRAD(Rho)y -0.2180104E-13 GRAD(Rho)z 0.1758671E-13 Laplacian 0.3017879E+00 (-1/4)Del**2(Rho)) -0.7544697E-01 Diamond 0.2714537E+00 Metallicity 0.3164471E+01 Ellipticity 0.2228297E-01 Gb(Abramov) 0.9008960E-01 Vb(Abramov) -0.1047322E+00 Hb(Abramov) -0.1464263E-01 Ex_ueg -0.2408593E-01 Ec_ueg -0.3939253E-02 Delta_ex -0.2765668E-01 Delta_ec 0.8855394E-02 Delta_et -0.1039174E+00 Pxc 0.6114340E+01 Qxc -0.3123145E+01 3,-1 91 3 -1 1.665708 2.940089 0.682040 Rho 0.1716235E+00 |GRAD(Rho)| 0.9412316E-14 GRAD(Rho)x -0.9038994E-15 GRAD(Rho)y -0.6322034E-14 GRAD(Rho)z 0.6914228E-14 Laplacian 0.7089181E+00 (-1/4)Del**2(Rho)) -0.1772295E+00 Diamond 0.1664219E+01 Metallicity 0.5152030E+01 Ellipticity 0.3002460E-01 Gb(Abramov) 0.2703350E+00 Vb(Abramov) -0.3634404E+00 Hb(Abramov) -0.9310546E-01 Ex_ueg -0.7044023E-01 Ec_ueg -0.9841812E-02 Delta_ex -0.7851186E-01 Delta_ec 0.1701742E-01 Delta_et -0.2294238E+00 Pxc 0.7157242E+01 Qxc -0.4613616E+01 3,-1 92 3 -1 1.621706 1.890914 -0.460701 Rho 0.4772971E-01 |GRAD(Rho)| 0.1224730E-15 GRAD(Rho)x 0.1162726E-15 GRAD(Rho)y 0.3831638E-16 GRAD(Rho)z 0.3489035E-17 Laplacian 0.1852600E+00 (-1/4)Del**2(Rho)) -0.4631500E-01 Diamond 0.8691404E-01 Metallicity 0.2336036E+01 Ellipticity 0.4083282E-01 Gb(Abramov) 0.4890892E-01 Vb(Abramov) -0.5150283E-01 Hb(Abramov) -0.2593915E-02 Ex_ueg -0.1278704E-01 Ec_ueg -0.2289770E-02 Delta_ex -0.1501481E-01 Delta_ec 0.5419575E-02 Delta_et -0.5643149E-01 Pxc 0.5584422E+01 Qxc -0.2770477E+01 3,-1 93 3 -1 -2.931204 0.803648 1.787822 Rho 0.1034046E+00 |GRAD(Rho)| 0.3775034E-15 GRAD(Rho)x 0.1135465E-15 GRAD(Rho)y -0.3300854E-15 GRAD(Rho)z 0.1437347E-15 Laplacian 0.3934793E+00 (-1/4)Del**2(Rho)) -0.9836982E-01 Diamond 0.5143067E+00 Metallicity 0.3989551E+01 Ellipticity 0.2109092E-01 Gb(Abramov) 0.1309885E+00 Vb(Abramov) -0.1636071E+00 Hb(Abramov) -0.3261863E-01 Ex_ueg -0.3584577E-01 Ec_ueg -0.5531745E-02 Delta_ex -0.3872432E-01 Delta_ec 0.1103018E-01 Delta_et -0.1381013E+00 Pxc 0.6480011E+01 Qxc -0.3510762E+01 3,-1 94 3 -1 -3.068011 -0.116302 2.967602 Rho 0.2461039E+00 |GRAD(Rho)| 0.2234954E-13 GRAD(Rho)x 0.1867457E-13 GRAD(Rho)y -0.1174520E-13 GRAD(Rho)z -0.3579493E-14 Laplacian 0.9130461E+00 (-1/4)Del**2(Rho)) -0.2282615E+00 Diamond 0.3347911E+01 Metallicity 0.7294319E+01 Ellipticity 0.9293903E-02 Gb(Abramov) 0.4296764E+00 Vb(Abramov) -0.6310913E+00 Hb(Abramov) -0.2014149E+00 Ex_ueg -0.1139051E+00 Ec_ueg -0.1486208E-01 Delta_ex -0.1111425E+00 Delta_ec 0.2019964E-01 Delta_et -0.2808371E+00 Pxc 0.7664142E+01 Qxc -0.5502202E+01 3,-1 95 3 -1 -1.962687 0.720898 2.870974 Rho 0.8533141E-01 |GRAD(Rho)| 0.6122319E-15 GRAD(Rho)x -0.4157390E-15 GRAD(Rho)y -0.3744106E-15 GRAD(Rho)z -0.2486076E-15 Laplacian 0.3254740E+00 (-1/4)Del**2(Rho)) -0.8136849E-01 Diamond 0.3317630E+00 Metallicity 0.3501696E+01 Ellipticity 0.2734711E-01 Gb(Abramov) 0.1017336E+00 Vb(Abramov) -0.1220987E+00 Hb(Abramov) -0.2036513E-01 Ex_ueg -0.2774578E-01 Ec_ueg -0.4445411E-02 Delta_ex -0.3052866E-01 Delta_ec 0.9299267E-02 Delta_et -0.1116834E+00 Pxc 0.6241444E+01 Qxc -0.3282910E+01 3,-1 96 3 -1 -0.816992 1.834666 3.151096 Rho 0.1765465E+00 |GRAD(Rho)| 0.5044392E-15 GRAD(Rho)x 0.4444687E-15 GRAD(Rho)y 0.1991137E-15 GRAD(Rho)z -0.1313782E-15 Laplacian 0.6433517E+00 (-1/4)Del**2(Rho)) -0.1608379E+00 Diamond 0.1600851E+01 Metallicity 0.5951090E+01 Ellipticity 0.6479803E-01 Gb(Abramov) 0.2667521E+00 Vb(Abramov) -0.3726663E+00 Hb(Abramov) -0.1059142E+00 Ex_ueg -0.7314711E-01 Ec_ueg -0.1016401E-01 Delta_ex -0.7206688E-01 Delta_ec 0.1587828E-01 Delta_et -0.2163356E+00 Pxc 0.7196677E+01 Qxc -0.4538708E+01 3,-1 97 3 -1 0.414954 -0.383815 0.407135 Rho 0.1214650E+00 |GRAD(Rho)| 0.2748707E-15 GRAD(Rho)x -0.2314934E-15 GRAD(Rho)y 0.1195786E-15 GRAD(Rho)z -0.8755364E-16 Laplacian 0.5933035E+00 (-1/4)Del**2(Rho)) -0.1483259E+00 Diamond 0.1109626E+01 Metallicity 0.3460097E+01 Ellipticity 0.9155663E-02 Gb(Abramov) 0.1844209E+00 Vb(Abramov) -0.2205159E+00 Hb(Abramov) -0.3609503E-01 Ex_ueg -0.4442765E-01 Ec_ueg -0.6642757E-02 Delta_ex -0.6286905E-01 Delta_ec 0.1999984E-01 Delta_et -0.2645814E+00 Pxc 0.6688135E+01 Qxc -0.3143477E+01 3,-1 98 3 -1 0.384282 0.406979 -0.361135 Rho 0.1215527E+00 |GRAD(Rho)| 0.3203229E-15 GRAD(Rho)x -0.2512179E-15 GRAD(Rho)y 0.1364811E-16 GRAD(Rho)z 0.1982677E-15 Laplacian 0.5942459E+00 (-1/4)Del**2(Rho)) -0.1485615E+00 Diamond 0.1112744E+01 Metallicity 0.3458765E+01 Ellipticity 0.9066203E-02 Gb(Abramov) 0.1846809E+00 Vb(Abramov) -0.2208002E+00 Hb(Abramov) -0.3611939E-01 Ex_ueg -0.4447040E-01 Ec_ueg -0.6648205E-02 Delta_ex -0.6298429E-01 Delta_ec 0.2003774E-01 Delta_et -0.2651353E+00 Pxc 0.6689083E+01 Qxc -0.3143284E+01 3,-1 99 3 -1 1.558280 -2.995843 -0.574067 Rho 0.1525686E+00 |GRAD(Rho)| 0.4519721E-15 GRAD(Rho)x 0.1440363E-15 GRAD(Rho)y -0.4133385E-15 GRAD(Rho)z -0.1126215E-15 Laplacian 0.5939310E+00 (-1/4)Del**2(Rho)) -0.1484827E+00 Diamond 0.1248176E+01 Metallicity 0.5054201E+01 Ellipticity 0.1333505E+00 Gb(Abramov) 0.2240654E+00 Vb(Abramov) -0.2996481E+00 Hb(Abramov) -0.7558270E-01 Ex_ueg -0.6021047E-01 Ec_ueg -0.8608145E-02 Delta_ex -0.6424226E-01 Delta_ec 0.1534969E-01 Delta_et -0.2056257E+00 Pxc 0.6994593E+01 Qxc -0.4185249E+01 3,-1 100 3 -1 0.939969 -2.892300 2.171084 Rho 0.1727797E+00 |GRAD(Rho)| 0.9517895E-15 GRAD(Rho)x -0.2716740E-15 GRAD(Rho)y 0.4460543E-15 GRAD(Rho)z 0.7956960E-15 Laplacian 0.6385754E+00 (-1/4)Del**2(Rho)) -0.1596439E+00 Diamond 0.1549733E+01 Metallicity 0.5783919E+01 Ellipticity 0.5963029E-01 Gb(Abramov) 0.2603238E+00 Vb(Abramov) -0.3610037E+00 Hb(Abramov) -0.1006799E+00 Ex_ueg -0.7107366E-01 Ec_ueg -0.9917357E-02 Delta_ex -0.7115860E-01 Delta_ec 0.1586915E-01 Delta_et -0.2157318E+00 Pxc 0.7166593E+01 Qxc -0.4484085E+01 3,-1 101 3 +1 1.537414 -1.047242 2.270457 Rho 0.2243483E-01 |GRAD(Rho)| 0.9908648E-17 GRAD(Rho)x -0.6657619E-17 GRAD(Rho)y -0.4050463E-17 GRAD(Rho)z -0.6119735E-17 Laplacian 0.7730750E-01 (-1/4)Del**2(Rho)) -0.1932688E-01 Diamond 0.7097251E-02 Metallicity 0.1590728E+01 Ellipticity -0.2317858E+01 Gb(Abramov) 0.1800855E-01 Vb(Abramov) -0.1669023E-01 Hb(Abramov) 0.1318323E-02 Ex_ueg -0.4673211E-02 Ec_ueg -0.9604496E-03 Delta_ex -0.4469001E-02 Delta_ec 0.9502111E-03 Delta_et -0.8276646E-02 Pxc 0.4865649E+01 Qxc -0.4703166E+01 3,+1 102 3 -1 1.904053 -0.466130 1.640938 Rho 0.4738265E-01 |GRAD(Rho)| 0.4543165E-16 GRAD(Rho)x -0.1874992E-16 GRAD(Rho)y -0.9480310E-17 GRAD(Rho)z -0.4028150E-16 Laplacian 0.1837905E+00 (-1/4)Del**2(Rho)) -0.4594763E-01 Diamond 0.8535773E-01 Metallicity 0.2326246E+01 Ellipticity 0.4192684E-01 Gb(Abramov) 0.4844600E-01 Vb(Abramov) -0.5094438E-01 Hb(Abramov) -0.2498374E-02 Ex_ueg -0.1266322E-01 Ec_ueg -0.2270716E-02 Delta_ex -0.1486764E-01 Delta_ec 0.5375604E-02 Delta_et -0.5586650E-01 Pxc 0.5576754E+01 Qxc -0.2765762E+01 3,-1 103 3 -1 2.849378 -1.976774 0.735432 Rho 0.8617362E-01 |GRAD(Rho)| 0.3200262E-15 GRAD(Rho)x -0.2259782E-15 GRAD(Rho)y -0.6270416E-16 GRAD(Rho)z -0.2177586E-15 Laplacian 0.3291549E+00 (-1/4)Del**2(Rho)) -0.8228873E-01 Diamond 0.3396900E+00 Metallicity 0.3519682E+01 Ellipticity 0.2888548E-01 Gb(Abramov) 0.1031308E+00 Vb(Abramov) -0.1239730E+00 Hb(Abramov) -0.2084212E-01 Ex_ueg -0.2811151E-01 Ec_ueg -0.4495412E-02 Delta_ex -0.3094674E-01 Delta_ec 0.9391032E-02 Delta_et -0.1130297E+00 Pxc 0.6253378E+01 Qxc -0.3295351E+01 3,-1 104 3 -1 2.436295 -1.797076 -0.714842 Rho 0.1442863E+00 |GRAD(Rho)| 0.2592042E-15 GRAD(Rho)x -0.4923633E-16 GRAD(Rho)y 0.1903995E-15 GRAD(Rho)z 0.1688509E-15 Laplacian 0.6220853E+00 (-1/4)Del**2(Rho)) -0.1555213E+00 Diamond 0.1197255E+01 Metallicity 0.4396817E+01 Ellipticity 0.1027417E-01 Gb(Abramov) 0.2176474E+00 Vb(Abramov) -0.2797734E+00 Hb(Abramov) -0.6212603E-01 Ex_ueg -0.5589229E-01 Ec_ueg -0.8078764E-02 Delta_ex -0.6611063E-01 Delta_ec 0.1582451E-01 Delta_et -0.2092509E+00 Pxc 0.6918420E+01 Qxc -0.4177736E+01 3,-1 105 3 -1 2.941145 3.477382 0.103553 Rho 0.2381819E+00 |GRAD(Rho)| 0.1232895E-15 GRAD(Rho)x -0.4672911E-16 GRAD(Rho)y 0.1022403E-15 GRAD(Rho)z -0.5063224E-16 Laplacian 0.8675580E+00 (-1/4)Del**2(Rho)) -0.2168895E+00 Diamond 0.3033398E+01 Metallicity 0.7269355E+01 Ellipticity 0.2239949E-02 Gb(Abramov) 0.4073675E+00 Vb(Abramov) -0.5978455E+00 Hb(Abramov) -0.1904780E+00 Ex_ueg -0.1090427E+00 Ec_ueg -0.1431352E-01 Delta_ex -0.1045734E+00 Delta_ec 0.1914151E-01 Delta_et -0.2647807E+00 Pxc 0.7618161E+01 Qxc -0.5463171E+01 3,-1 106 3 -1 -1.779874 -0.733407 2.466949 Rho 0.1446471E+00 |GRAD(Rho)| 0.1860424E-13 GRAD(Rho)x -0.1525452E-13 GRAD(Rho)y 0.4154920E-14 GRAD(Rho)z 0.9805806E-14 Laplacian 0.6238068E+00 (-1/4)Del**2(Rho)) -0.1559517E+00 Diamond 0.1203699E+01 Metallicity 0.4402971E+01 Ellipticity 0.1010133E-01 Gb(Abramov) 0.2184096E+00 Vb(Abramov) -0.2808675E+00 Hb(Abramov) -0.6245790E-01 Ex_ueg -0.5607870E-01 Ec_ueg -0.8101735E-02 Delta_ex -0.6632916E-01 Delta_ec 0.1584966E-01 Delta_et -0.2096391E+00 Pxc 0.6921814E+01 Qxc -0.4184896E+01 3,-1 107 3 -1 1.078338 -4.102040 -1.289891 Rho 0.3302611E+00 |GRAD(Rho)| 0.1071230E-12 GRAD(Rho)x 0.4375626E-13 GRAD(Rho)y 0.9685507E-13 GRAD(Rho)z -0.1340989E-13 Laplacian -0.1773053E+01 (-1/4)Del**2(Rho)) 0.4432633E+00 Diamond 0.6319941E+01 Metallicity -0.6132729E+01 Ellipticity 0.4475140E-02 Gb(Abramov) 0.1575601E+00 Vb(Abramov) -0.7583834E+00 Hb(Abramov) -0.6008233E+00 Ex_ueg -0.1686016E+00 Ec_ueg -0.2090254E-01 Delta_ex 0.1791679E+00 Delta_ec 0.6114325E-01 Delta_et -0.1472998E+01 Pxc 0.8066082E+01 Qxc 0.2930298E+01 3,-1 108 3 -1 1.820186 3.124357 -0.827973 Rho 0.1764791E+00 |GRAD(Rho)| 0.2473353E-13 GRAD(Rho)x -0.1815925E-13 GRAD(Rho)y -0.9696454E-14 GRAD(Rho)z -0.1371014E-13 Laplacian 0.6432210E+00 (-1/4)Del**2(Rho)) -0.1608052E+00 Diamond 0.1599606E+01 Metallicity 0.5948512E+01 Ellipticity 0.6469800E-01 Gb(Abramov) 0.2666288E+00 Vb(Abramov) -0.3724524E+00 Hb(Abramov) -0.1058236E+00 Ex_ueg -0.7310987E-01 Ec_ueg -0.1015959E-01 Delta_ex -0.7204385E-01 Delta_ec 0.1587397E-01 Delta_et -0.2162598E+00 Pxc 0.7196143E+01 Qxc -0.4538491E+01 3,-1 109 3 -1 2.959265 2.247127 -0.759052 Rho 0.7671833E-01 |GRAD(Rho)| 0.2715615E-15 GRAD(Rho)x -0.1159097E-15 GRAD(Rho)y 0.1299874E-15 GRAD(Rho)z 0.2083599E-15 Laplacian 0.3017434E+00 (-1/4)Del**2(Rho)) -0.7543585E-01 Diamond 0.2712771E+00 Metallicity 0.3163302E+01 Ellipticity 0.2232578E-01 Gb(Abramov) 0.9006163E-01 Vb(Abramov) -0.1046874E+00 Hb(Abramov) -0.1462578E-01 Ex_ueg -0.2407598E-01 Ec_ueg -0.3937861E-02 Delta_ex -0.2764983E-01 Delta_ec 0.8853149E-02 Delta_et -0.1038826E+00 Pxc 0.6113973E+01 Qxc -0.3123164E+01 3,-1 110 3 -1 3.215901 1.144871 -1.849201 Rho 0.1972436E+00 |GRAD(Rho)| 0.7472059E-15 GRAD(Rho)x 0.2717282E-15 GRAD(Rho)y 0.4762629E-15 GRAD(Rho)z 0.5075964E-15 Laplacian 0.7125516E+00 (-1/4)Del**2(Rho)) -0.1781379E+00 Diamond 0.2029104E+01 Metallicity 0.6463512E+01 Ellipticity 0.5901856E-01 Gb(Abramov) 0.3106580E+00 Vb(Abramov) -0.4431781E+00 Hb(Abramov) -0.1325201E+00 Ex_ueg -0.8479868E-01 Ec_ueg -0.1153377E-01 Delta_ex -0.8210580E-01 Delta_ec 0.1712110E-01 Delta_et -0.2360692E+00 Pxc 0.7352207E+01 Qxc -0.4795593E+01 3,-1 111 3 -1 2.706759 2.018846 0.551697 Rho 0.1009208E+00 |GRAD(Rho)| 0.2016585E-15 GRAD(Rho)x 0.5339696E-17 GRAD(Rho)y -0.1415155E-15 GRAD(Rho)z 0.1435653E-15 Laplacian 0.4192213E+00 (-1/4)Del**2(Rho)) -0.1048053E+00 Diamond 0.5315290E+00 Metallicity 0.3595875E+01 Ellipticity 0.2924439E-01 Gb(Abramov) 0.1326814E+00 Vb(Abramov) -0.1605574E+00 Hb(Abramov) -0.2787604E-01 Ex_ueg -0.3470241E-01 Ec_ueg -0.5380867E-02 Delta_ex -0.4101487E-01 Delta_ec 0.1179716E-01 Delta_et -0.1469732E+00 Pxc 0.6449221E+01 Qxc -0.3476674E+01 3,-1 112 3 -1 0.124807 2.950788 3.492824 Rho 0.2382660E+00 |GRAD(Rho)| 0.2610198E-15 GRAD(Rho)x -0.1940722E-16 GRAD(Rho)y 0.2600459E-15 GRAD(Rho)z 0.1143833E-16 Laplacian 0.8677671E+00 (-1/4)Del**2(Rho)) -0.2169418E+00 Diamond 0.3035642E+01 Metallicity 0.7271881E+01 Ellipticity 0.2211853E-02 Gb(Abramov) 0.4075570E+00 Vb(Abramov) -0.5981722E+00 Hb(Abramov) -0.1906152E+00 Ex_ueg -0.1090941E+00 Ec_ueg -0.1431933E-01 Delta_ex -0.1046094E+00 Delta_ec 0.1914628E-01 Delta_et -0.2648593E+00 Pxc 0.7618658E+01 Qxc -0.5463695E+01 3,-1 113 3 -1 1.169851 -1.843989 3.251862 Rho 0.1971749E+00 |GRAD(Rho)| 0.7553782E-15 GRAD(Rho)x 0.7028070E-15 GRAD(Rho)y 0.2170031E-15 GRAD(Rho)z 0.1719545E-15 Laplacian 0.7128138E+00 (-1/4)Del**2(Rho)) -0.1782035E+00 Diamond 0.2028585E+01 Metallicity 0.6457380E+01 Ellipticity 0.5905667E-01 Gb(Abramov) 0.3105902E+00 Vb(Abramov) -0.4429770E+00 Hb(Abramov) -0.1323868E+00 Ex_ueg -0.8475926E-01 Ec_ueg -0.1152918E-01 Delta_ex -0.8212587E-01 Delta_ec 0.1712387E-01 Delta_et -0.2360829E+00 Pxc 0.7351716E+01 Qxc -0.4795988E+01 3,-1 114 3 -1 -0.747247 2.425019 -1.775499 Rho 0.1442509E+00 |GRAD(Rho)| 0.2194166E-15 GRAD(Rho)x -0.1161316E-15 GRAD(Rho)y 0.1337296E-16 GRAD(Rho)z -0.1856832E-15 Laplacian 0.6218643E+00 (-1/4)Del**2(Rho)) -0.1554661E+00 Diamond 0.1196540E+01 Metallicity 0.4396579E+01 Ellipticity 0.1061133E-01 Gb(Abramov) 0.2175638E+00 Vb(Abramov) -0.2796616E+00 Hb(Abramov) -0.6209778E-01 Ex_ueg -0.5587398E-01 Ec_ueg -0.8076507E-02 Delta_ex -0.6608383E-01 Delta_ec 0.1582105E-01 Delta_et -0.2092003E+00 Pxc 0.6918086E+01 Qxc -0.4176957E+01 3,-1 115 3 -1 -0.386840 -1.821388 2.743389 Rho 0.1326747E+00 |GRAD(Rho)| 0.1779490E-15 GRAD(Rho)x -0.1481291E-15 GRAD(Rho)y 0.8881649E-16 GRAD(Rho)z 0.4283954E-16 Laplacian 0.5575939E+00 (-1/4)Del**2(Rho)) -0.1393985E+00 Diamond 0.9752412E+00 Metallicity 0.4265224E+01 Ellipticity 0.2039929E-02 Gb(Abramov) 0.1920266E+00 Vb(Abramov) -0.2446547E+00 Hb(Abramov) -0.5262812E-01 Ex_ueg -0.4997687E-01 Ec_ueg -0.7343848E-02 Delta_ex -0.5811717E-01 Delta_ec 0.1458154E-01 Delta_et -0.1905911E+00 Pxc 0.6805271E+01 Qxc -0.3985669E+01 3,-1 116 3 -1 2.704496 -0.409394 -1.811469 Rho 0.1331995E+00 |GRAD(Rho)| 0.4597535E-15 GRAD(Rho)x 0.6919920E-16 GRAD(Rho)y 0.4253461E-15 GRAD(Rho)z -0.1602044E-15 Laplacian 0.5599928E+00 (-1/4)Del**2(Rho)) -0.1399982E+00 Diamond 0.9839221E+00 Metallicity 0.4274988E+01 Ellipticity 0.2350010E-02 Gb(Abramov) 0.1930806E+00 Vb(Abramov) -0.2461629E+00 Hb(Abramov) -0.5308237E-01 Ex_ueg -0.5024063E-01 Ec_ueg -0.7376876E-02 Delta_ex -0.5842095E-01 Delta_ec 0.1462681E-01 Delta_et -0.1912960E+00 Pxc 0.6810556E+01 Qxc -0.3994100E+01 3,-1 117 3 -1 3.139614 -0.826537 1.840913 Rho 0.1758658E+00 |GRAD(Rho)| 0.3147598E-13 GRAD(Rho)x -0.7902655E-14 GRAD(Rho)y 0.2599502E-13 GRAD(Rho)z 0.1589164E-13 Laplacian 0.6410191E+00 (-1/4)Del**2(Rho)) -0.1602548E+00 Diamond 0.1587610E+01 Metallicity 0.5934417E+01 Ellipticity 0.6422292E-01 Gb(Abramov) 0.2653396E+00 Vb(Abramov) -0.3704245E+00 Hb(Abramov) -0.1050848E+00 Ex_ueg -0.7277135E-01 Ec_ueg -0.1011938E-01 Delta_ex -0.7173574E-01 Delta_ec 0.1583580E-01 Delta_et -0.2156600E+00 Pxc 0.7191284E+01 Qxc -0.4529973E+01 3,-1 118 3 -1 -1.358419 1.068688 -4.069013 Rho 0.3301998E+00 |GRAD(Rho)| 0.1096173E-13 GRAD(Rho)x -0.5081996E-14 GRAD(Rho)y -0.3971443E-14 GRAD(Rho)z 0.8863429E-14 Laplacian -0.1772532E+01 (-1/4)Del**2(Rho)) 0.4431329E+00 Diamond 0.6317461E+01 Metallicity -0.6132635E+01 Ellipticity 0.4421509E-02 Gb(Abramov) 0.1575068E+00 Vb(Abramov) -0.7581466E+00 Hb(Abramov) -0.6006398E+00 Ex_ueg -0.1685599E+00 Ec_ueg -0.2089799E-01 Delta_ex 0.1790995E+00 Delta_ec 0.6113009E-01 Delta_et -0.1472551E+01 Pxc 0.8065839E+01 Qxc 0.2929810E+01 3,-1 119 3 -1 3.493815 0.119374 2.949794 Rho 0.2382944E+00 |GRAD(Rho)| 0.3918810E-15 GRAD(Rho)x 0.3800129E-15 GRAD(Rho)y 0.9370217E-16 GRAD(Rho)z 0.1951564E-16 Laplacian 0.8675381E+00 (-1/4)Del**2(Rho)) -0.2168845E+00 Diamond 0.3035530E+01 Metallicity 0.7275247E+01 Ellipticity 0.2211166E-02 Gb(Abramov) 0.4075711E+00 Vb(Abramov) -0.5982577E+00 Hb(Abramov) -0.1906866E+00 Ex_ueg -0.1091114E+00 Ec_ueg -0.1432129E-01 Delta_ex -0.1045864E+00 Delta_ec 0.1914298E-01 Delta_et -0.2648255E+00 Pxc 0.7618826E+01 Qxc -0.5463435E+01 3,-1 120 3 -1 3.424969 0.196586 -2.978363 Rho 0.2398840E+00 |GRAD(Rho)| 0.5142652E-15 GRAD(Rho)x -0.3252607E-15 GRAD(Rho)y 0.2303388E-15 GRAD(Rho)z 0.3249896E-15 Laplacian 0.8807787E+00 (-1/4)Del**2(Rho)) -0.2201947E+00 Diamond 0.3101187E+01 Metallicity 0.7245724E+01 Ellipticity 0.3681743E-02 Gb(Abramov) 0.4127081E+00 Vb(Abramov) -0.6052216E+00 Hb(Abramov) -0.1925134E+00 Ex_ueg -0.1100830E+00 Ec_ueg -0.1443110E-01 Delta_ex -0.1063383E+00 Delta_ec 0.1934521E-01 Delta_et -0.2674542E+00 Pxc 0.7628178E+01 Qxc -0.5496879E+01 3,-1 121 3 -1 -0.141867 2.919335 -3.071108 Rho 0.2463814E+00 |GRAD(Rho)| 0.3012245E-13 GRAD(Rho)x 0.2015146E-13 GRAD(Rho)y 0.3638691E-14 GRAD(Rho)z 0.2209165E-13 Laplacian 0.9133686E+00 (-1/4)Del**2(Rho)) -0.2283421E+00 Diamond 0.3354671E+01 Metallicity 0.7305448E+01 Ellipticity 0.8909848E-02 Gb(Abramov) 0.4302517E+00 Vb(Abramov) -0.6321612E+00 Hb(Abramov) -0.2019095E+00 Ex_ueg -0.1140763E+00 Ec_ueg -0.1488135E-01 Delta_ex -0.1112198E+00 Delta_ec 0.2020945E-01 Delta_et -0.2810262E+00 Pxc 0.7665723E+01 Qxc -0.5503358E+01 3,-1 122 3 -1 -4.093321 -1.314814 1.118387 Rho 0.3302360E+00 |GRAD(Rho)| 0.3621310E-15 GRAD(Rho)x 0.1661455E-16 GRAD(Rho)y -0.3539353E-15 GRAD(Rho)z 0.7478390E-16 Laplacian -0.1773205E+01 (-1/4)Del**2(Rho)) 0.4433011E+00 Diamond 0.6320286E+01 Metallicity -0.6131429E+01 Ellipticity 0.4464674E-02 Gb(Abramov) 0.1574775E+00 Vb(Abramov) -0.7582561E+00 Hb(Abramov) -0.6007786E+00 Ex_ueg -0.1685845E+00 Ec_ueg -0.2090068E-01 Delta_ex 0.1791766E+00 Delta_ec 0.6115082E-01 Delta_et -0.1473126E+01 Pxc 0.8065982E+01 Qxc 0.2930077E+01 3,-1 123 3 -1 0.782847 1.741538 -2.929408 Rho 0.1045066E+00 |GRAD(Rho)| 0.7132119E-16 GRAD(Rho)x -0.1282069E-16 GRAD(Rho)y 0.1883801E-16 GRAD(Rho)z -0.6758306E-16 Laplacian 0.3975840E+00 (-1/4)Del**2(Rho)) -0.9939601E-01 Diamond 0.5265344E+00 Metallicity 0.4018744E+01 Ellipticity 0.2219849E-01 Gb(Abramov) 0.1328385E+00 Vb(Abramov) -0.1662810E+00 Hb(Abramov) -0.3344251E-01 Ex_ueg -0.3635604E-01 Ec_ueg -0.5598844E-02 Delta_ex -0.3922808E-01 Delta_ec 0.1112419E-01 Delta_et -0.1395744E+00 Pxc 0.6493491E+01 Qxc -0.3526376E+01 3,-1 124 3 -1 0.690663 1.670046 2.955281 Rho 0.1712827E+00 |GRAD(Rho)| 0.4622164E-11 GRAD(Rho)x -0.3404622E-11 GRAD(Rho)y 0.3082036E-11 GRAD(Rho)z -0.5234511E-12 Laplacian 0.7077432E+00 (-1/4)Del**2(Rho)) -0.1769358E+00 Diamond 0.1657814E+01 Metallicity 0.5143514E+01 Ellipticity 0.2979311E-01 Gb(Abramov) 0.2696358E+00 Vb(Abramov) -0.3623359E+00 Hb(Abramov) -0.9270003E-01 Ex_ueg -0.7025378E-01 Ec_ueg -0.9819559E-02 Delta_ex -0.7834525E-01 Delta_ec 0.1700275E-01 Delta_et -0.2291898E+00 Pxc 0.7154474E+01 Qxc -0.4607800E+01 3,-1 125 3 -1 2.948528 0.680751 1.670128 Rho 0.1716844E+00 |GRAD(Rho)| 0.3083346E-15 GRAD(Rho)x 0.9758497E-16 GRAD(Rho)y 0.1660185E-15 GRAD(Rho)z -0.2408013E-15 Laplacian 0.7090654E+00 (-1/4)Del**2(Rho)) -0.1772664E+00 Diamond 0.1665136E+01 Metallicity 0.5154008E+01 Ellipticity 0.3004133E-01 Gb(Abramov) 0.2704496E+00 Vb(Abramov) -0.3636328E+00 Hb(Abramov) -0.9318325E-01 Ex_ueg -0.7047357E-01 Ec_ueg -0.9845792E-02 Delta_ex -0.7853403E-01 Delta_ec 0.1701733E-01 Delta_et -0.2294254E+00 Pxc 0.7157736E+01 Qxc -0.4614945E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 80 115 113 100 79 69 60 56 114 121 123 84 57 112 124 86 96 47 68 104 99 103 66 105 92 111 91 109 108 45 48 49 51 52 75 72 106 93 95 94 102 119 125 87 117 90 88 116 120 110 89 97 71 54 78 77 98 55 122 118 107 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.424173 1.932148 1.793916 1.845681 1.716158 1.706680 2.250413 1.894998 1.897076 1.706323 2.048206 2.136656 2.389932 1.719661 1.834238 2.045736 1.840954 2.165923 2.245662 1.896969 1.895277 2.132284 2.051218 1.719804 2.388572 2.046405 1.833504 2.168010 1.841043 1.716201 2.427251 1.930519 1.845214 1.794334 2.243772 1.894611 1.895968 2.052455 2.136417 1.706773 2.391812 1.719629 1.833410 2.043375 1.842475 2.167878 2.420282 1.930514 1.716251 1.793857 1.847342 1.704608 3.077277 3.078363 3.079757 1.559325 1.704281 1.704756 0.982723 0.982759 0.982686 2.424787 1.932363 1.794229 1.846126 1.716196 1.706923 2.251182 1.896370 1.897383 1.706555 2.049227 2.137391 2.390538 1.719696 1.834824 2.046161 1.841638 2.167055 2.246670 1.897279 1.896664 2.133020 2.052235 1.719840 2.389179 2.046828 1.834089 2.169147 1.841729 1.716236 2.427855 1.930737 1.845660 1.794650 2.244505 1.896002 1.896276 2.053476 2.137154 1.707019 2.392418 1.719661 1.833996 2.043797 1.843164 2.169013 2.420903 1.930729 1.716286 1.794168 1.847790 1.704670 3.089148 3.090253 3.091456 1.559327 1.704346 1.704823 0.982971 0.983008 0.982934 27 23 23 24 24 26 27 24 23 21 25 26 27 24 22 25 22 25 29 24 24 25 25 23 27 24 22 25 22 22 27 27 24 27 25 24 23 25 25 24 27 21 22 25 22 25 27 23 21 25 24 21 34 34 34 23 21 24 19 19 20 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 2.4263 -0.6015 2.3986 2.3448 2.3990 2.3457 2.4265 -0.6567 -0.6461 2.3987 2.3462 2.4267 -1.1597 -0.9397 -1.1597 -1.1595 -0.6316 -0.9270 -0.6565 -0.8982 -0.6564 -0.8987 -0.6321 -0.9271 -0.9273 -0.6011 -0.8981 -0.6320 -0.8712 -0.6455 -0.8420 -0.8821 -0.8422 -0.8823 -0.8701 1.8875 -0.6015 -0.8429 -0.8818 -0.8707 -0.6457 0.2958 0.2957 0.2955 1.8844 1.9949 1.9595 1.9291 1.9589 1.9287 1.8839 1.9861 1.9895 1.9594 1.9284 1.8844 1.9064 1.9148 1.9063 1.9064 1.8911 1.9412 1.9862 1.9506 1.9862 1.9504 1.8911 1.9412 1.9411 1.9951 1.9505 1.8910 1.9603 1.9895 1.9700 1.9589 1.9699 1.9588 1.9605 2.3609 1.9949 1.9698 1.9590 1.9604 1.9895 0.6063 0.6063 0.6065 6.0844 4.5677 6.0823 6.0823 6.0821 6.0819 6.0846 4.6351 4.6203 6.0819 6.0821 6.0842 5.2253 4.9970 5.2253 5.2249 4.7089 4.9608 4.6347 4.9186 4.6346 4.9194 4.7093 4.9608 4.9611 4.5670 4.9186 4.7095 4.8805 4.6197 4.8363 4.8903 4.8367 4.8908 4.8792 7.1545 4.5677 4.8375 4.8900 4.8800 4.6198 0.0979 0.0979 0.0980 3.6050 0.0389 3.5595 3.6438 3.5600 3.6437 3.6050 0.0356 0.0364 3.5601 3.6433 3.6048 0.0280 0.0279 0.0281 0.0281 0.0316 0.0251 0.0356 0.0289 0.0356 0.0289 0.0316 0.0250 0.0250 0.0390 0.0289 0.0316 0.0303 0.0363 0.0356 0.0328 0.0356 0.0328 0.0304 0.5971 0.0389 0.0356 0.0329 0.0303 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 3.135326 -0.849932 3.186870 3.163925 3.187513 3.163466 3.135415 -0.917118 -0.910314 3.186968 3.163684 3.135730 -1.211358 -0.995573 -1.211273 -1.211268 -0.628492 -1.195960 -0.916807 -1.156636 -0.916728 -1.157470 -0.628366 -1.195676 -1.196260 -0.849421 -1.156837 -0.628835 -1.117345 -0.909648 -1.086267 -1.129468 -1.086517 -1.130038 -1.116434 1.715581 -0.850039 -1.087382 -1.129443 -1.116707 -0.909887 0.142989 0.143123 0.142906 2.360507 -0.574798 2.349305 2.379903 2.349415 2.379652 2.360231 -0.648564 -0.641515 2.348987 2.379921 2.360530 -0.962247 -0.941578 -0.962247 -0.961941 -0.757925 -0.907443 -0.648084 -0.898557 -0.648066 -0.898738 -0.757665 -0.907699 -0.907860 -0.574020 -0.898517 -0.758661 -0.881615 -0.640897 -0.847565 -0.880897 -0.848095 -0.881333 -0.881103 1.350805 -0.574968 -0.848666 -0.880855 -0.881575 -0.640965 0.441605 0.442106 0.441692 2.391978 -0.584171 2.597119 2.438573 2.599292 2.438114 2.392179 -0.610506 -0.609407 2.602375 2.438418 2.392414 -0.956750 -0.941135 -0.955835 -0.956750 -0.802633 -1.062738 -0.610023 -0.974721 -0.610004 -0.974921 -0.783964 -1.062275 -1.064068 -0.582309 -0.974585 -0.794750 -0.955397 -0.608591 -0.857879 -0.939219 -0.858436 -0.940863 -0.954256 1.355772 -0.586083 -0.859192 -0.939081 -0.955228 -0.608653 0.436616 0.448772 0.442802 -10.07027124 -10.01246965 -10.04993642 17.39715877 0.22868787 -2.91515626 -2.85565161 0.11292576 -3.18277372 -0.34161363 -267.1043 315.1774 -135.0975 -255.2068 -2.8184 -345.0496 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 0 Mar05-2024 16:56:57 Nodes: 1 Procs: 1 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 16:56:58 Nodes: 1 Procs: 1 Mar05-2024 16:56:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 16:57:00 Nodes: 1 Procs: 1 Mar05-2024 16:57:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 16:57:01 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.64359920 -12.66797185 -12.67219350 -12.67706290 -12.67819866 -12.67899035 -12.67915317 -12.67944890 -12.67975157 -12.68004081 -12.68012981 -12.68021576 -12.68027275 -12.68029842 -12.68030539 -12.68030687 -12.68030986 -12.68030873 -12.68033237 -12.68034285 -12.68033318 -12.68034023 GEOMETRY CONVERGED