ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 03:48:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.38 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 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 03:48:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 0 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 03:48:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 0 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 03:48:49 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 0.47 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 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 0 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar11-2024 03:48:49 Nodes: 1 Procs: 1 Mar11-2024 03:48:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 03:48:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1410.382899999999 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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 Mar11-2024 03:48:47 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar11-2024 03:48:49 1 1 Oxygen TZP 1s t21.V ADF 2019 Mar11-2024 03:48:48 1 1 Vanadium TZP 2p t21.H ADF 2019 Mar11-2024 03:48:46 1 1 Hydrogen TZP 1 1 -12.51699737 0.22036777 0.00100000 F 0.05724161 0.00066667 F 0.22036777 0.05724161 0.18117782 0.01000000 F 0.04280315 0.00666667 F Cartesian 1410.382899999999 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Qxc -0.4580582E+01 3,-1 46 3 +3 -0.026241 2.391082 0.007815 Rho 0.4323402E-02 |GRAD(Rho)| 0.2245384E-17 GRAD(Rho)x 0.2211053E-17 GRAD(Rho)y 0.3839945E-18 GRAD(Rho)z 0.7443768E-19 Laplacian 0.1719291E-01 (-1/4)Del**2(Rho)) -0.4298227E-02 Diamond 0.1844419E-03 Metallicity 0.4598751E+00 Ellipticity -0.2586674E+00 Gb(Abramov) 0.3194926E-02 Vb(Abramov) -0.2091625E-02 Hb(Abramov) 0.1103301E-02 Ex_ueg -0.5201787E-03 Ec_ueg -0.1179133E-03 Delta_ex -0.6675929E-03 Delta_ec 0.2488784E-03 Delta_et -0.1413639E-02 Pxc 0.4411537E+01 Qxc -0.2682406E+01 3,+3 47 3 -1 -1.788736 -0.725801 2.582164 Rho 0.1497441E+00 |GRAD(Rho)| 0.4452228E-15 GRAD(Rho)x 0.2867444E-15 GRAD(Rho)y -0.3405886E-15 GRAD(Rho)z -0.6742382E-18 Laplacian 0.6389567E+00 (-1/4)Del**2(Rho)) -0.1597392E+00 Diamond 0.1269107E+01 Metallicity 0.4553982E+01 Ellipticity 0.9948292E-02 Gb(Abramov) 0.2277343E+00 Vb(Abramov) -0.2957295E+00 Hb(Abramov) -0.6799517E-01 Ex_ueg -0.5872884E-01 Ec_ueg -0.8427135E-02 Delta_ex -0.6835864E-01 Delta_ec 0.1580715E-01 Delta_et -0.2094274E+00 Pxc 0.6969015E+01 Qxc -0.4324539E+01 3,-1 48 3 -1 -2.121443 -0.928280 0.068501 Rho 0.7470268E-02 |GRAD(Rho)| 0.2140561E-16 GRAD(Rho)x 0.1716224E-16 GRAD(Rho)y -0.7947669E-18 GRAD(Rho)z -0.1276816E-16 Laplacian 0.3098653E-01 (-1/4)Del**2(Rho)) -0.7746632E-02 Diamond 0.1714538E-02 Metallicity 0.6348444E+00 Ellipticity 0.3118790E+00 Gb(Abramov) 0.5984072E-02 Vb(Abramov) -0.4221512E-02 Hb(Abramov) 0.1762560E-02 Ex_ueg -0.1078533E-02 Ec_ueg -0.2547199E-03 Delta_ex -0.1926279E-02 Delta_ec 0.1435784E-02 Delta_et -0.8618704E-02 Pxc 0.4234191E+01 Qxc -0.1341622E+01 3,-1 49 3 +1 -1.918958 -0.547461 0.372980 Rho 0.6599819E-02 |GRAD(Rho)| 0.6019777E-17 GRAD(Rho)x -0.5856621E-17 GRAD(Rho)y 0.1114166E-17 GRAD(Rho)z 0.8344679E-18 Laplacian 0.2621081E-01 (-1/4)Del**2(Rho)) -0.6552703E-02 Diamond 0.6324383E-03 Metallicity 0.6105006E+00 Ellipticity -0.1649674E+01 Gb(Abramov) 0.5035207E-02 Vb(Abramov) -0.3517711E-02 Hb(Abramov) 0.1517496E-02 Ex_ueg -0.9143121E-03 Ec_ueg -0.2163961E-03 Delta_ex -0.1212503E-02 Delta_ec 0.5326987E-03 Delta_et -0.3257244E-02 Pxc 0.4225177E+01 Qxc -0.2276152E+01 3,+1 50 3 +3 1.049309 1.046349 1.059307 Rho 0.4069595E-02 |GRAD(Rho)| 0.2426579E-12 GRAD(Rho)x 0.2375688E-13 GRAD(Rho)y -0.2208817E-15 GRAD(Rho)z 0.2414921E-12 Laplacian 0.1438518E-01 (-1/4)Del**2(Rho)) -0.3596295E-02 Diamond 0.7268195E-04 Metallicity 0.4969162E+00 Ellipticity -0.3796223E-02 Gb(Abramov) 0.2695373E-02 Vb(Abramov) -0.1794451E-02 Hb(Abramov) 0.9009220E-03 Ex_ueg -0.4798660E-03 Ec_ueg -0.1070961E-03 Delta_ex -0.4657497E-03 Delta_ec 0.5654045E-04 Delta_et -0.4517082E-03 Pxc 0.4480706E+01 Qxc -0.8237459E+01 3,+3 51 3 +1 -1.059997 2.208046 1.579377 Rho 0.2204773E-01 |GRAD(Rho)| 0.6023148E-14 GRAD(Rho)x 0.3212242E-14 GRAD(Rho)y 0.1498434E-14 GRAD(Rho)z 0.4869755E-14 Laplacian 0.7557444E-01 (-1/4)Del**2(Rho)) -0.1889361E-01 Diamond 0.6293425E-02 Metallicity 0.1580683E+01 Ellipticity -0.2024282E+01 Gb(Abramov) 0.1757321E-01 Vb(Abramov) -0.1625281E-01 Hb(Abramov) 0.1320401E-02 Ex_ueg -0.4566012E-02 Ec_ueg -0.9412527E-03 Delta_ex -0.4286224E-02 Delta_ec 0.8189703E-03 Delta_et -0.7154230E-02 Pxc 0.4850994E+01 Qxc -0.5233675E+01 3,+1 52 3 -1 0.257914 -3.034365 3.455149 Rho 0.2428622E+00 |GRAD(Rho)| 0.2557036E-14 GRAD(Rho)x 0.6433385E-15 GRAD(Rho)y -0.2066652E-14 GRAD(Rho)z 0.1361433E-14 Laplacian 0.8913258E+00 (-1/4)Del**2(Rho)) -0.2228315E+00 Diamond 0.3186383E+01 Metallicity 0.7308754E+01 Ellipticity 0.1678464E-02 Gb(Abramov) 0.4199910E+00 Vb(Abramov) -0.6171506E+00 Hb(Abramov) -0.1971596E+00 Ex_ueg -0.1119090E+00 Ec_ueg -0.1463720E-01 Delta_ex -0.1079653E+00 Delta_ec 0.1951524E-01 Delta_et -0.2699505E+00 Pxc 0.7645522E+01 Qxc -0.5532360E+01 3,-1 53 3 -1 0.448751 0.448610 -0.557082 Rho 0.1627410E+00 |GRAD(Rho)| 0.3700878E-15 GRAD(Rho)x -0.3498155E-15 GRAD(Rho)y -0.5662119E-16 GRAD(Rho)z -0.1067154E-15 Laplacian 0.6874181E+00 (-1/4)Del**2(Rho)) -0.1718545E+00 Diamond 0.1791388E+01 Metallicity 0.4862808E+01 Ellipticity 0.1751614E-01 Gb(Abramov) 0.2538523E+00 Vb(Abramov) -0.3358500E+00 Hb(Abramov) -0.8199775E-01 Ex_ueg -0.6562173E-01 Ec_ueg -0.9264048E-02 Delta_ex -0.7760352E-01 Delta_ec 0.2115613E-01 Delta_et -0.2952252E+00 Pxc 0.7083483E+01 Qxc -0.3668134E+01 3,-1 54 3 +3 0.003499 -0.018417 2.414308 Rho 0.4330567E-02 |GRAD(Rho)| 0.2122015E-16 GRAD(Rho)x -0.1575886E-16 GRAD(Rho)y 0.3702557E-17 GRAD(Rho)z -0.1372021E-16 Laplacian 0.1721896E-01 (-1/4)Del**2(Rho)) -0.4304739E-02 Diamond 0.1846063E-03 Metallicity 0.4604484E+00 Ellipticity -0.2577373E+00 Gb(Abramov) 0.3200178E-02 Vb(Abramov) -0.2095616E-02 Hb(Abramov) 0.1104561E-02 Ex_ueg -0.5213284E-03 Ec_ueg -0.1182191E-03 Delta_ex -0.6682700E-03 Delta_ec 0.2481940E-03 Delta_et -0.1411327E-02 Pxc 0.4409849E+01 Qxc -0.2692530E+01 3,+3 55 3 +1 0.471083 0.446936 1.694397 Rho 0.7142985E-02 |GRAD(Rho)| 0.3646791E-15 GRAD(Rho)x 0.2666856E-15 GRAD(Rho)y -0.2470416E-15 GRAD(Rho)z 0.2898457E-16 Laplacian 0.2577899E-01 (-1/4)Del**2(Rho)) -0.6444747E-02 Diamond 0.4952348E-03 Metallicity 0.7081853E+00 Ellipticity -0.1375301E+01 Gb(Abramov) 0.5057177E-02 Vb(Abramov) -0.3669607E-02 Hb(Abramov) 0.1387570E-02 Ex_ueg -0.1015995E-02 Ec_ueg -0.2402687E-03 Delta_ex -0.1100635E-02 Delta_ec 0.3209029E-03 Delta_et -0.2126238E-02 Pxc 0.4228576E+01 Qxc -0.3429809E+01 3,+1 56 3 +1 1.496550 -0.519607 -0.530302 Rho 0.9819777E-02 |GRAD(Rho)| 0.4678549E-14 GRAD(Rho)x -0.1371742E-14 GRAD(Rho)y 0.3994131E-14 GRAD(Rho)z -0.2013468E-14 Laplacian 0.3604314E-01 (-1/4)Del**2(Rho)) -0.9010784E-02 Diamond 0.9798119E-03 Metallicity 0.8609144E+00 Ellipticity -0.1387070E+01 Gb(Abramov) 0.7300108E-02 Vb(Abramov) -0.5589433E-02 Hb(Abramov) 0.1710676E-02 Ex_ueg -0.1553056E-02 Ec_ueg -0.3598816E-03 Delta_ex -0.1636687E-02 Delta_ec 0.3885071E-03 Delta_et -0.2839251E-02 Pxc 0.4315465E+01 Qxc -0.4212761E+01 3,+1 57 3 +1 0.444320 1.675091 0.479703 Rho 0.7142947E-02 |GRAD(Rho)| 0.5329076E-17 GRAD(Rho)x -0.1370053E-17 GRAD(Rho)y 0.1791205E-17 GRAD(Rho)z 0.4828415E-17 Laplacian 0.2577980E-01 (-1/4)Del**2(Rho)) -0.6444950E-02 Diamond 0.4952878E-03 Metallicity 0.7081567E+00 Ellipticity -0.1375345E+01 Gb(Abramov) 0.5057305E-02 Vb(Abramov) -0.3669661E-02 Hb(Abramov) 0.1387644E-02 Ex_ueg -0.1015987E-02 Ec_ueg -0.2402670E-03 Delta_ex -0.1100692E-02 Delta_ec 0.3209552E-03 Delta_et -0.2126542E-02 Pxc 0.4228576E+01 Qxc -0.3429426E+01 3,+1 58 3 -1 0.446915 1.644216 -1.746617 Rho 0.5927103E-01 |GRAD(Rho)| 0.1897681E-15 GRAD(Rho)x -0.4780654E-17 GRAD(Rho)y -0.1373883E-15 GRAD(Rho)z 0.1308187E-15 Laplacian 0.2305466E+00 (-1/4)Del**2(Rho)) -0.5763665E-01 Diamond 0.1458209E+00 Metallicity 0.2693137E+01 Ellipticity 0.1751735E-01 Gb(Abramov) 0.6429501E-01 Vb(Abramov) -0.7095336E-01 Hb(Abramov) -0.6658353E-02 Ex_ueg -0.1706770E-01 Ec_ueg -0.2933410E-02 Delta_ex -0.1976252E-01 Delta_ec 0.6771204E-02 Delta_et -0.7455748E-01 Pxc 0.5818383E+01 Qxc -0.2918613E+01 3,-1 59 3 +1 -0.551038 1.494981 -0.495245 Rho 0.9828536E-02 |GRAD(Rho)| 0.8535046E-16 GRAD(Rho)x 0.7655768E-16 GRAD(Rho)y -0.3725098E-16 GRAD(Rho)z -0.5998938E-17 Laplacian 0.3606310E-01 (-1/4)Del**2(Rho)) -0.9015775E-02 Diamond 0.9808795E-03 Metallicity 0.8617174E+00 Ellipticity -0.1387038E+01 Gb(Abramov) 0.7305358E-02 Vb(Abramov) -0.5594942E-02 Hb(Abramov) 0.1710417E-02 Ex_ueg -0.1554904E-02 Ec_ueg -0.3602781E-03 Delta_ex -0.1637729E-02 Delta_ec 0.3882682E-03 Delta_et -0.2838558E-02 Pxc 0.4315843E+01 Qxc -0.4218035E+01 3,+1 60 3 +1 1.089081 1.380170 -2.235252 Rho 0.3061081E-01 |GRAD(Rho)| 0.1627405E-16 GRAD(Rho)x 0.3738322E-17 GRAD(Rho)y -0.2887471E-17 GRAD(Rho)z -0.1557344E-16 Laplacian 0.1188537E+00 (-1/4)Del**2(Rho)) -0.2971342E-01 Diamond 0.1845635E-01 Metallicity 0.1736702E+01 Ellipticity -0.2997414E+01 Gb(Abramov) 0.2840951E-01 Vb(Abramov) -0.2710559E-01 Hb(Abramov) 0.1303915E-02 Ex_ueg -0.7072151E-02 Ec_ueg -0.1375156E-02 Delta_ex -0.7632274E-02 Delta_ec 0.1707511E-02 Delta_et -0.1584629E-01 Pxc 0.5142797E+01 Qxc -0.4469823E+01 3,+1 61 3 -1 0.651746 1.676698 2.904128 Rho 0.1658344E+00 |GRAD(Rho)| 0.2853846E-15 GRAD(Rho)x -0.1466926E-15 GRAD(Rho)y 0.2447315E-15 GRAD(Rho)z 0.5668344E-17 Laplacian 0.6962756E+00 (-1/4)Del**2(Rho)) -0.1740689E+00 Diamond 0.1565172E+01 Metallicity 0.4954006E+01 Ellipticity 0.2682313E-01 Gb(Abramov) 0.2597690E+00 Vb(Abramov) -0.3454691E+00 Hb(Abramov) -0.8570010E-01 Ex_ueg -0.6729013E-01 Ec_ueg -0.9464735E-02 Delta_ex -0.7642199E-01 Delta_ec 0.1681130E-01 Delta_et -0.2256349E+00 Pxc 0.7109563E+01 Qxc -0.4545870E+01 3,-1 62 3 +1 1.347362 2.177523 -1.053137 Rho 0.2863195E-01 |GRAD(Rho)| 0.4807116E-16 GRAD(Rho)x -0.3200071E-16 GRAD(Rho)y -0.2853407E-16 GRAD(Rho)z -0.2173932E-16 Laplacian 0.1104475E+00 (-1/4)Del**2(Rho)) -0.2761187E-01 Diamond 0.1616354E-01 Metallicity 0.1671895E+01 Ellipticity -0.3385908E+01 Gb(Abramov) 0.2610193E-01 Vb(Abramov) -0.2459200E-01 Hb(Abramov) 0.1509932E-02 Ex_ueg -0.6469236E-02 Ec_ueg -0.1273260E-02 Delta_ex -0.7010567E-02 Delta_ec 0.1672052E-02 Delta_et -0.1527767E-01 Pxc 0.5080845E+01 Qxc -0.4192792E+01 3,+1 63 3 -1 1.632590 1.849268 -0.559240 Rho 0.3653627E-01 |GRAD(Rho)| 0.4096241E-15 GRAD(Rho)x 0.3104355E-15 GRAD(Rho)y 0.1312482E-15 GRAD(Rho)z 0.2327996E-15 Laplacian 0.1402750E+00 (-1/4)Del**2(Rho)) -0.3506874E-01 Diamond 0.4508808E-01 Metallicity 0.1976241E+01 Ellipticity 0.9059875E-01 Gb(Abramov) 0.3492988E-01 Vb(Abramov) -0.3479101E-01 Hb(Abramov) 0.1388660E-03 Ex_ueg -0.8954004E-02 Ec_ueg -0.1685428E-02 Delta_ex -0.1059200E-01 Delta_ec 0.4033075E-02 Delta_et -0.3910069E-01 Pxc 0.5312599E+01 Qxc -0.2626285E+01 3,-1 64 3 -1 1.828689 0.718759 -1.706944 Rho 0.5182712E-01 |GRAD(Rho)| 0.1594187E-15 GRAD(Rho)x -0.7748954E-16 GRAD(Rho)y 0.2965928E-16 GRAD(Rho)z 0.1361250E-15 Laplacian 0.2118268E+00 (-1/4)Del**2(Rho)) -0.5295670E-01 Diamond 0.1123936E+00 Metallicity 0.2343657E+01 Ellipticity 0.1837091E-01 Gb(Abramov) 0.5598986E-01 Vb(Abramov) -0.5902302E-01 Hb(Abramov) -0.3033158E-02 Ex_ueg -0.1427122E-01 Ec_ueg -0.2516117E-02 Delta_ex -0.1757983E-01 Delta_ec 0.6283747E-02 Delta_et -0.6687466E-01 Pxc 0.5671924E+01 Qxc -0.2797667E+01 3,-1 65 3 +1 1.759262 1.754984 1.759427 Rho 0.1146731E-01 |GRAD(Rho)| 0.9427468E-17 GRAD(Rho)x 0.4364869E-17 GRAD(Rho)y 0.6585688E-17 GRAD(Rho)z -0.5143324E-17 Laplacian 0.5714628E-01 (-1/4)Del**2(Rho)) -0.1428657E-01 Diamond 0.2191250E-02 Metallicity 0.7031711E+00 Ellipticity -0.1247489E+01 Gb(Abramov) 0.1119870E-01 Vb(Abramov) -0.8110824E-02 Hb(Abramov) 0.3087873E-02 Ex_ueg -0.1909855E-02 Ec_ueg -0.4350343E-03 Delta_ex -0.2787760E-02 Delta_ec 0.7634560E-03 Delta_et -0.5644220E-02 Pxc 0.4390125E+01 Qxc -0.3651501E+01 3,+1 66 3 -1 2.689000 1.975009 0.530299 Rho 0.1070548E+00 |GRAD(Rho)| 0.8224867E-14 GRAD(Rho)x 0.3102580E-14 GRAD(Rho)y 0.7600664E-14 GRAD(Rho)z -0.5023312E-15 Laplacian 0.4447504E+00 (-1/4)Del**2(Rho)) -0.1111876E+00 Diamond 0.6040106E+00 Metallicity 0.3739732E+01 Ellipticity 0.3219943E-01 Gb(Abramov) 0.1434270E+00 Vb(Abramov) -0.1756665E+00 Hb(Abramov) -0.3223944E-01 Ex_ueg -0.3754280E-01 Ec_ueg -0.5754354E-02 Delta_ex -0.4409320E-01 Delta_ec 0.1231196E-01 Delta_et -0.1551114E+00 Pxc 0.6524243E+01 Qxc -0.3581329E+01 3,-1 67 3 +1 -0.017481 2.703250 -0.046545 Rho 0.4414507E-02 |GRAD(Rho)| 0.5639305E-17 GRAD(Rho)x -0.5296833E-17 GRAD(Rho)y -0.1102036E-17 GRAD(Rho)z 0.1590861E-17 Laplacian 0.1763963E-01 (-1/4)Del**2(Rho)) -0.4409906E-02 Diamond 0.3232781E-03 Metallicity 0.4640814E+00 Ellipticity -0.2234499E+01 Gb(Abramov) 0.3281030E-02 Vb(Abramov) -0.2152154E-02 Hb(Abramov) 0.1128876E-02 Ex_ueg -0.5348451E-03 Ec_ueg -0.1218043E-03 Delta_ex -0.8293315E-03 Delta_ec 0.5071323E-03 Delta_et -0.2672689E-02 Pxc 0.4391019E+01 Qxc -0.1635336E+01 3,+1 68 3 -1 1.671645 2.889933 0.643971 Rho 0.1659665E+00 |GRAD(Rho)| 0.3362272E-15 GRAD(Rho)x 0.1954274E-15 GRAD(Rho)y 0.4154527E-16 GRAD(Rho)z -0.2704271E-15 Laplacian 0.6967960E+00 (-1/4)Del**2(Rho)) -0.1741990E+00 Diamond 0.1567679E+01 Metallicity 0.4956877E+01 Ellipticity 0.2695338E-01 Gb(Abramov) 0.2600465E+00 Vb(Abramov) -0.3458940E+00 Hb(Abramov) -0.8584749E-01 Ex_ueg -0.6736157E-01 Ec_ueg -0.9473313E-02 Delta_ex -0.7649294E-01 Delta_ec 0.1681790E-01 Delta_et -0.2257372E+00 Pxc 0.7110666E+01 Qxc -0.4548304E+01 3,-1 69 3 -1 0.029125 -2.126718 -0.895145 Rho 0.7481678E-02 |GRAD(Rho)| 0.2080996E-16 GRAD(Rho)x -0.1077532E-17 GRAD(Rho)y 0.1885029E-16 GRAD(Rho)z 0.8749850E-17 Laplacian 0.3101189E-01 (-1/4)Del**2(Rho)) -0.7752972E-02 Diamond 0.1718414E-02 Metallicity 0.6359408E+00 Ellipticity 0.3135278E+00 Gb(Abramov) 0.5990386E-02 Vb(Abramov) -0.4227801E-02 Hb(Abramov) 0.1762585E-02 Ex_ueg -0.1080730E-02 Ec_ueg -0.2552246E-03 Delta_ex -0.1927808E-02 Delta_ec 0.1435942E-02 Delta_et -0.8623975E-02 Pxc 0.4234426E+01 Qxc -0.1342539E+01 3,-1 70 3 +1 2.705738 -0.063153 -0.006098 Rho 0.4415862E-02 |GRAD(Rho)| 0.8026084E-16 GRAD(Rho)x -0.1026162E-16 GRAD(Rho)y -0.5562595E-16 GRAD(Rho)z 0.5694081E-16 Laplacian 0.1764964E-01 (-1/4)Del**2(Rho)) -0.4412409E-02 Diamond 0.3238972E-03 Metallicity 0.4640554E+00 Ellipticity -0.2242209E+01 Gb(Abramov) 0.3282873E-02 Vb(Abramov) -0.2153337E-02 Hb(Abramov) 0.1129536E-02 Ex_ueg -0.5350639E-03 Ec_ueg -0.1218622E-03 Delta_ex -0.8301831E-03 Delta_ec 0.5080114E-03 Delta_et -0.2677302E-02 Pxc 0.4390729E+01 Qxc -0.1634182E+01 3,+1 71 3 -1 3.123059 -0.838505 1.856936 Rho 0.1643805E+00 |GRAD(Rho)| 0.1727380E-15 GRAD(Rho)x 0.6907723E-16 GRAD(Rho)y -0.1568027E-15 GRAD(Rho)z 0.2190088E-16 Laplacian 0.6198257E+00 (-1/4)Del**2(Rho)) -0.1549564E+00 Diamond 0.1403864E+01 Metallicity 0.5483956E+01 Ellipticity 0.6189804E-01 Gb(Abramov) 0.2449333E+00 Vb(Abramov) -0.3349102E+00 Hb(Abramov) -0.8997689E-01 Ex_ueg -0.6650465E-01 Ec_ueg -0.9370338E-02 Delta_ex -0.6810353E-01 Delta_ec 0.1539633E-01 Delta_et -0.2075035E+00 Pxc 0.7097358E+01 Qxc -0.4423360E+01 3,-1 72 3 -1 2.724505 -0.386154 -1.842098 Rho 0.1149907E+00 |GRAD(Rho)| 0.2665073E-15 GRAD(Rho)x -0.4104129E-16 GRAD(Rho)y 0.2133100E-15 GRAD(Rho)z -0.1544039E-15 Laplacian 0.4837767E+00 (-1/4)Del**2(Rho)) -0.1209442E+00 Diamond 0.7116482E+00 Metallicity 0.3873226E+01 Ellipticity 0.5309770E-02 Gb(Abramov) 0.1587035E+00 Vb(Abramov) -0.1964628E+00 Hb(Abramov) -0.3775930E-01 Ex_ueg -0.4129861E-01 Ec_ueg -0.6241760E-02 Delta_ex -0.4871431E-01 Delta_ec 0.1306408E-01 Delta_et -0.1666242E+00 Pxc 0.6616501E+01 Qxc -0.3728873E+01 3,-1 73 3 +1 1.569984 -1.060006 2.223983 Rho 0.2205555E-01 |GRAD(Rho)| 0.4175221E-15 GRAD(Rho)x 0.5485299E-16 GRAD(Rho)y 0.4048563E-15 GRAD(Rho)z 0.8606525E-16 Laplacian 0.7562573E-01 (-1/4)Del**2(Rho)) -0.1890643E-01 Diamond 0.6297083E-02 Metallicity 0.1580545E+01 Ellipticity -0.2021899E+01 Gb(Abramov) 0.1758470E-01 Vb(Abramov) -0.1626297E-01 Hb(Abramov) 0.1321732E-02 Ex_ueg -0.4568171E-02 Ec_ueg -0.9416401E-03 Delta_ex -0.4289084E-02 Delta_ec 0.8186748E-03 Delta_et -0.7152585E-02 Pxc 0.4851292E+01 Qxc -0.5239057E+01 3,+1 74 3 -1 3.409535 0.228989 -3.041032 Rho 0.2428790E+00 |GRAD(Rho)| 0.1868732E-12 GRAD(Rho)x -0.1246102E-12 GRAD(Rho)y 0.5864065E-13 GRAD(Rho)z 0.1263137E-12 Laplacian 0.8908273E+00 (-1/4)Del**2(Rho)) -0.2227068E+00 Diamond 0.3185330E+01 Metallicity 0.7313686E+01 Ellipticity 0.1625228E-02 Gb(Abramov) 0.4199392E+00 Vb(Abramov) -0.6171715E+00 Hb(Abramov) -0.1972323E+00 Ex_ueg -0.1119193E+00 Ec_ueg -0.1463836E-01 Delta_ex -0.1079093E+00 Delta_ec 0.1950827E-01 Delta_et -0.2698743E+00 Pxc 0.7645619E+01 Qxc -0.5531466E+01 3,-1 75 3 -1 2.898035 0.642703 1.676026 Rho 0.1657473E+00 |GRAD(Rho)| 0.6439410E-13 GRAD(Rho)x 0.8971468E-15 GRAD(Rho)y -0.4723422E-13 GRAD(Rho)z 0.4375756E-13 Laplacian 0.6959182E+00 (-1/4)Del**2(Rho)) -0.1739796E+00 Diamond 0.1563437E+01 Metallicity 0.4952212E+01 Ellipticity 0.2684833E-01 Gb(Abramov) 0.2595837E+00 Vb(Abramov) -0.3451878E+00 Hb(Abramov) -0.8560410E-01 Ex_ueg -0.6724301E-01 Ec_ueg -0.9459077E-02 Delta_ex -0.7637320E-01 Delta_ec 0.1680582E-01 Delta_et -0.2255502E+00 Pxc 0.7108834E+01 Qxc -0.4544450E+01 3,-1 76 3 -1 3.474636 0.135208 2.961784 Rho 0.2466238E+00 |GRAD(Rho)| 0.1610768E-15 GRAD(Rho)x -0.1587272E-15 GRAD(Rho)y 0.1271227E-16 GRAD(Rho)z 0.2428613E-16 Laplacian 0.8720858E+00 (-1/4)Del**2(Rho)) -0.2180214E+00 Diamond 0.3206816E+01 Metallicity 0.7663825E+01 Ellipticity 0.2342057E-02 Gb(Abramov) 0.4238273E+00 Vb(Abramov) -0.6296332E+00 Hb(Abramov) -0.2058059E+00 Ex_ueg -0.1142260E+00 Ec_ueg -0.1489820E-01 Delta_ex -0.1062201E+00 Delta_ec 0.1929013E-01 Delta_et -0.2682496E+00 Pxc 0.7667103E+01 Qxc -0.5506448E+01 3,-1 77 3 +3 2.392653 -0.009705 -0.014047 Rho 0.4324127E-02 |GRAD(Rho)| 0.5033415E-15 GRAD(Rho)x -0.4480112E-15 GRAD(Rho)y 0.1608025E-15 GRAD(Rho)z -0.1636496E-15 Laplacian 0.1719914E-01 (-1/4)Del**2(Rho)) -0.4299786E-02 Diamond 0.1845319E-03 Metallicity 0.4598367E+00 Ellipticity -0.2567222E+00 Gb(Abramov) 0.3196057E-02 Vb(Abramov) -0.2092329E-02 Hb(Abramov) 0.1103729E-02 Ex_ueg -0.5202949E-03 Ec_ueg -0.1179442E-03 Delta_ex -0.6678404E-03 Delta_ec 0.2489313E-03 Delta_et -0.1414036E-02 Pxc 0.4411366E+01 Qxc -0.2682830E+01 3,+3 78 3 +1 -2.242372 1.102956 1.421142 Rho 0.3066024E-01 |GRAD(Rho)| 0.6066160E-14 GRAD(Rho)x -0.2070125E-14 GRAD(Rho)y -0.3932016E-14 GRAD(Rho)z 0.4129422E-14 Laplacian 0.1190719E+00 (-1/4)Del**2(Rho)) -0.2976797E-01 Diamond 0.1851105E-01 Metallicity 0.1738187E+01 Ellipticity -0.2989154E+01 Gb(Abramov) 0.2846903E-01 Vb(Abramov) -0.2717009E-01 Hb(Abramov) 0.1298940E-02 Ex_ueg -0.7087382E-02 Ec_ueg -0.1377713E-02 Delta_ex -0.7648002E-02 Delta_ec 0.1707616E-02 Delta_et -0.1585309E-01 Pxc 0.5144308E+01 Qxc -0.4478761E+01 3,+1 79 3 -1 -2.966201 0.828236 1.951163 Rho 0.8791996E-01 |GRAD(Rho)| 0.9874622E-15 GRAD(Rho)x 0.2526022E-15 GRAD(Rho)y -0.8330196E-15 GRAD(Rho)z 0.4662103E-15 Laplacian 0.3226022E+00 (-1/4)Del**2(Rho)) -0.8065056E-01 Diamond 0.3438947E+00 Metallicity 0.3713284E+01 Ellipticity 0.1119318E-01 Gb(Abramov) 0.1036801E+00 Vb(Abramov) -0.1267097E+00 Hb(Abramov) -0.2302956E-01 Ex_ueg -0.2887365E-01 Ec_ueg -0.4599295E-02 Delta_ex -0.3052701E-01 Delta_ec 0.9266067E-02 Delta_et -0.1121036E+00 Pxc 0.6277843E+01 Qxc -0.3294495E+01 3,-1 80 3 -1 -1.715583 1.837499 0.751759 Rho 0.5204861E-01 |GRAD(Rho)| 0.7116169E-14 GRAD(Rho)x -0.4365534E-14 GRAD(Rho)y -0.4156345E-14 GRAD(Rho)z 0.3782429E-14 Laplacian 0.2127750E+00 (-1/4)Del**2(Rho)) -0.5319375E-01 Diamond 0.1135267E+00 Metallicity 0.2349855E+01 Ellipticity 0.1775804E-01 Gb(Abramov) 0.5629544E-01 Vb(Abramov) -0.5939713E-01 Hb(Abramov) -0.3101687E-02 Ex_ueg -0.1435260E-01 Ec_ueg -0.2528423E-02 Delta_ex -0.1767648E-01 Delta_ec 0.6309741E-02 Delta_et -0.6722495E-01 Pxc 0.5676504E+01 Qxc -0.2801459E+01 3,-1 81 3 +1 -0.508474 -0.544544 1.525446 Rho 0.9833779E-02 |GRAD(Rho)| 0.1954418E-11 GRAD(Rho)x 0.9902055E-12 GRAD(Rho)y -0.1578079E-11 GRAD(Rho)z 0.5906857E-12 Laplacian 0.3608471E-01 (-1/4)Del**2(Rho)) -0.9021177E-02 Diamond 0.9820265E-03 Metallicity 0.8619672E+00 Ellipticity -0.1387022E+01 Gb(Abramov) 0.7310111E-02 Vb(Abramov) -0.5599045E-02 Hb(Abramov) 0.1711066E-02 Ex_ueg -0.1556010E-02 Ec_ueg -0.3605155E-03 Delta_ex -0.1638883E-02 Delta_ec 0.3883940E-03 Delta_et -0.2839940E-02 Pxc 0.4316069E+01 Qxc -0.4219641E+01 3,+1 82 3 -1 -1.855098 2.729904 -0.354827 Rho 0.1151513E+00 |GRAD(Rho)| 0.2325201E-12 GRAD(Rho)x 0.1277523E-12 GRAD(Rho)y -0.1410026E-13 GRAD(Rho)z -0.1937683E-12 Laplacian 0.4844982E+00 (-1/4)Del**2(Rho)) -0.1211246E+00 Diamond 0.7138936E+00 Metallicity 0.3876465E+01 Ellipticity 0.5228686E-02 Gb(Abramov) 0.1590055E+00 Vb(Abramov) -0.1968865E+00 Hb(Abramov) -0.3788099E-01 Ex_ueg -0.4137553E-01 Ec_ueg -0.6251671E-02 Delta_ex -0.4880292E-01 Delta_ec 0.1307901E-01 Delta_et -0.1668559E+00 Pxc 0.6618316E+01 Qxc -0.3731394E+01 3,-1 83 3 -1 -0.364641 -1.843934 2.763466 Rho 0.1150193E+00 |GRAD(Rho)| 0.1777626E-15 GRAD(Rho)x -0.1759050E-15 GRAD(Rho)y -0.5021211E-17 GRAD(Rho)z 0.2513443E-16 Laplacian 0.4838995E+00 (-1/4)Del**2(Rho)) -0.1209749E+00 Diamond 0.7119339E+00 Metallicity 0.3873847E+01 Ellipticity 0.5074301E-02 Gb(Abramov) 0.1587563E+00 Vb(Abramov) -0.1965377E+00 Hb(Abramov) -0.3778139E-01 Ex_ueg -0.4131229E-01 Ec_ueg -0.6243523E-02 Delta_ex -0.4872802E-01 Delta_ec 0.1306392E-01 Delta_et -0.1666254E+00 Pxc 0.6616824E+01 Qxc -0.3729968E+01 3,-1 84 3 -1 -0.564329 -0.566214 -0.534055 Rho 0.2564967E+00 |GRAD(Rho)| 0.1382992E-13 GRAD(Rho)x 0.9242904E-14 GRAD(Rho)y 0.9262839E-14 GRAD(Rho)z -0.4476074E-14 Laplacian 0.1010167E+01 (-1/4)Del**2(Rho)) -0.2525417E+00 Diamond 0.4475450E+01 Metallicity 0.7063548E+01 Ellipticity 0.3066589E-04 Gb(Abramov) 0.4656679E+00 Vb(Abramov) -0.6787941E+00 Hb(Abramov) -0.2131262E+00 Ex_ueg -0.1203633E+00 Ec_ueg -0.1558693E-01 Delta_ex -0.1271421E+00 Delta_ec 0.2713548E-01 Delta_et -0.4017683E+00 Pxc 0.7722066E+01 Qxc -0.4685455E+01 3,-1 85 3 +1 -0.049179 -0.007776 2.729027 Rho 0.4423642E-02 |GRAD(Rho)| 0.3525099E-15 GRAD(Rho)x -0.2358504E-15 GRAD(Rho)y 0.2584928E-15 GRAD(Rho)z -0.4265334E-16 Laplacian 0.1767724E-01 (-1/4)Del**2(Rho)) -0.4419310E-02 Diamond 0.3248717E-03 Metallicity 0.4646921E+00 Ellipticity -0.2239314E+01 Gb(Abramov) 0.3288477E-02 Vb(Abramov) -0.2157643E-02 Hb(Abramov) 0.1130834E-02 Ex_ueg -0.5363213E-03 Ec_ueg -0.1221947E-03 Delta_ex -0.8314391E-03 Delta_ec 0.5082194E-03 Delta_et -0.2680068E-02 Pxc 0.4389071E+01 Qxc -0.1635984E+01 3,+1 86 3 +1 -0.554163 0.330097 -1.894254 Rho 0.6628373E-02 |GRAD(Rho)| 0.1320789E-16 GRAD(Rho)x 0.9793973E-18 GRAD(Rho)y 0.7141509E-17 GRAD(Rho)z -0.1106743E-16 Laplacian 0.2630062E-01 (-1/4)Del**2(Rho)) -0.6575155E-02 Diamond 0.6365565E-03 Metallicity 0.6128093E+00 Ellipticity -0.1649000E+01 Gb(Abramov) 0.5054989E-02 Vb(Abramov) -0.3534824E-02 Hb(Abramov) 0.1520166E-02 Ex_ueg -0.9195901E-03 Ec_ueg -0.2176476E-03 Delta_ex -0.1216732E-02 Delta_ec 0.5325151E-03 Delta_et -0.3261284E-02 Pxc 0.4225133E+01 Qxc -0.2284878E+01 3,+1 87 3 -1 1.640158 -2.966071 -0.514525 Rho 0.1530082E+00 |GRAD(Rho)| 0.1927327E-12 GRAD(Rho)x 0.1804565E-12 GRAD(Rho)y -0.6418078E-13 GRAD(Rho)z 0.2149816E-13 Laplacian 0.5843255E+00 (-1/4)Del**2(Rho)) -0.1460814E+00 Diamond 0.1237818E+01 Metallicity 0.5161978E+01 Ellipticity 0.1200017E+00 Gb(Abramov) 0.2230657E+00 Vb(Abramov) -0.3000501E+00 Hb(Abramov) -0.7698434E-01 Ex_ueg -0.6044188E-01 Ec_ueg -0.8636359E-02 Delta_ex -0.6330202E-01 Delta_ec 0.1518732E-01 Delta_et -0.2037578E+00 Pxc 0.6998537E+01 Qxc -0.4168082E+01 3,-1 88 3 +1 0.337217 -1.924054 -0.517468 Rho 0.6610401E-02 |GRAD(Rho)| 0.6105937E-17 GRAD(Rho)x 0.1622320E-17 GRAD(Rho)y -0.5674380E-17 GRAD(Rho)z -0.1565873E-17 Laplacian 0.2622624E-01 (-1/4)Del**2(Rho)) -0.6556560E-02 Diamond 0.6336818E-03 Metallicity 0.6117728E+00 Ellipticity -0.1651142E+01 Gb(Abramov) 0.5039561E-02 Vb(Abramov) -0.3522562E-02 Hb(Abramov) 0.1516999E-02 Ex_ueg -0.9162672E-03 Ec_ueg -0.2168599E-03 Delta_ex -0.1213340E-02 Delta_ec 0.5324395E-03 Delta_et -0.3257471E-02 Pxc 0.4225158E+01 Qxc -0.2278831E+01 3,+1 89 3 -1 1.655904 -1.762542 0.477331 Rho 0.5918246E-01 |GRAD(Rho)| 0.1973106E-15 GRAD(Rho)x -0.1523905E-15 GRAD(Rho)y 0.1095396E-15 GRAD(Rho)z 0.6090717E-16 Laplacian 0.2301725E+00 (-1/4)Del**2(Rho)) -0.5754314E-01 Diamond 0.1453024E+00 Metallicity 0.2690800E+01 Ellipticity 0.1759210E-01 Gb(Abramov) 0.6416826E-01 Vb(Abramov) -0.7079339E-01 Hb(Abramov) -0.6625129E-02 Ex_ueg -0.1703370E-01 Ec_ueg -0.2928402E-02 Delta_ex -0.1972340E-01 Delta_ec 0.6761149E-02 Delta_et -0.7441903E-01 Pxc 0.5816724E+01 Qxc -0.2917167E+01 3,-1 90 3 +1 1.398119 -2.245970 1.122961 Rho 0.3065904E-01 |GRAD(Rho)| 0.6084860E-16 GRAD(Rho)x -0.1912697E-16 GRAD(Rho)y 0.5219395E-16 GRAD(Rho)z -0.2474878E-16 Laplacian 0.1190325E+00 (-1/4)Del**2(Rho)) -0.2975813E-01 Diamond 0.1846392E-01 Metallicity 0.1738649E+01 Ellipticity -0.2967611E+01 Gb(Abramov) 0.2846191E-01 Vb(Abramov) -0.2716569E-01 Hb(Abramov) 0.1296220E-02 Ex_ueg -0.7087013E-02 Ec_ueg -0.1377651E-02 Delta_ex -0.7642081E-02 Delta_ec 0.1701142E-02 Delta_et -0.1579335E-01 Pxc 0.5144271E+01 Qxc -0.4492324E+01 3,+1 91 3 +1 2.190503 -1.059676 1.369183 Rho 0.2857086E-01 |GRAD(Rho)| 0.3499067E-16 GRAD(Rho)x -0.2381514E-16 GRAD(Rho)y 0.2546650E-16 GRAD(Rho)z 0.2939988E-17 Laplacian 0.1101641E+00 (-1/4)Del**2(Rho)) -0.2754103E-01 Diamond 0.1609017E-01 Metallicity 0.1670239E+01 Ellipticity -0.3397219E+01 Gb(Abramov) 0.2602737E-01 Vb(Abramov) -0.2451371E-01 Hb(Abramov) 0.1513662E-02 Ex_ueg -0.6450838E-02 Ec_ueg -0.1270129E-02 Delta_ex -0.6989912E-02 Delta_ec 0.1670295E-02 Delta_et -0.1525382E-01 Pxc 0.5078885E+01 Qxc -0.4184838E+01 3,+1 92 3 -1 2.250779 -0.764840 2.991568 Rho 0.8786403E-01 |GRAD(Rho)| 0.2436823E-15 GRAD(Rho)x -0.2017954E-15 GRAD(Rho)y -0.1027553E-15 GRAD(Rho)z 0.9000572E-16 Laplacian 0.3434300E+00 (-1/4)Del**2(Rho)) -0.8585750E-01 Diamond 0.3647992E+00 Metallicity 0.3484390E+01 Ellipticity 0.1631942E-01 Gb(Abramov) 0.1070985E+00 Vb(Abramov) -0.1283395E+00 Hb(Abramov) -0.2124100E-01 Ex_ueg -0.2884916E-01 Ec_ueg -0.4595963E-02 Delta_ex -0.3247250E-01 Delta_ec 0.9828753E-02 Delta_et -0.1188592E+00 Pxc 0.6277065E+01 Qxc -0.3303827E+01 3,-1 93 3 +1 1.677564 0.463251 0.456590 Rho 0.7147017E-02 |GRAD(Rho)| 0.9087386E-17 GRAD(Rho)x -0.5908428E-17 GRAD(Rho)y 0.1999571E-17 GRAD(Rho)z -0.6608538E-17 Laplacian 0.2581025E-01 (-1/4)Del**2(Rho)) -0.6452563E-02 Diamond 0.4963619E-03 Metallicity 0.7079929E+00 Ellipticity -0.1375145E+01 Gb(Abramov) 0.5063103E-02 Vb(Abramov) -0.3673644E-02 Hb(Abramov) 0.1389459E-02 Ex_ueg -0.1016759E-02 Ec_ueg -0.2404464E-03 Delta_ex -0.1102212E-02 Delta_ec 0.3214418E-03 Delta_et -0.2129968E-02 Pxc 0.4228631E+01 Qxc -0.3428963E+01 3,+1 94 3 -1 2.972042 2.231312 -0.773382 Rho 0.8757212E-01 |GRAD(Rho)| 0.1406921E-12 GRAD(Rho)x -0.1419592E-13 GRAD(Rho)y -0.4471129E-13 GRAD(Rho)z 0.1326410E-12 Laplacian 0.3422671E+00 (-1/4)Del**2(Rho)) -0.8556677E-01 Diamond 0.3620612E+00 Metallicity 0.3476892E+01 Ellipticity 0.1639209E-01 Gb(Abramov) 0.1066289E+00 Vb(Abramov) -0.1276911E+00 Hb(Abramov) -0.2106214E-01 Ex_ueg -0.2872144E-01 Ec_ueg -0.4578582E-02 Delta_ex -0.3233704E-01 Delta_ec 0.9800841E-02 Delta_et -0.1184359E+00 Pxc 0.6273000E+01 Qxc -0.3299415E+01 3,-1 95 3 +1 2.199886 1.552167 -1.060512 Rho 0.2203320E-01 |GRAD(Rho)| 0.4156641E-11 GRAD(Rho)x 0.1913729E-11 GRAD(Rho)y 0.3022018E-11 GRAD(Rho)z -0.2117243E-11 Laplacian 0.7556966E-01 (-1/4)Del**2(Rho)) -0.1889241E-01 Diamond 0.6300708E-02 Metallicity 0.1579046E+01 Ellipticity -0.2028779E+01 Gb(Abramov) 0.1756694E-01 Vb(Abramov) -0.1624147E-01 Hb(Abramov) 0.1325472E-02 Ex_ueg -0.4561997E-02 Ec_ueg -0.9405325E-03 Delta_ex -0.4286887E-02 Delta_ec 0.8220032E-03 Delta_et -0.7178233E-02 Pxc 0.4850441E+01 Qxc -0.5215171E+01 3,+1 96 3 -1 -3.133235 -0.172058 3.099671 Rho 0.2484480E+00 |GRAD(Rho)| 0.3231716E-10 GRAD(Rho)x -0.2189594E-10 GRAD(Rho)y -0.4064745E-11 GRAD(Rho)z 0.2341889E-10 Laplacian 0.9229451E+00 (-1/4)Del**2(Rho)) -0.2307363E+00 Diamond 0.3415895E+01 Metallicity 0.7330999E+01 Ellipticity 0.6985778E-02 Gb(Abramov) 0.4357454E+00 Vb(Abramov) -0.6407545E+00 Hb(Abramov) -0.2050091E+00 Ex_ueg -0.1153539E+00 Ec_ueg -0.1502505E-01 Delta_ex -0.1125902E+00 Delta_ec 0.2029583E-01 Delta_et -0.2819576E+00 Pxc 0.7677439E+01 Qxc -0.5547454E+01 3,-1 97 3 -1 0.735834 -1.713139 1.861909 Rho 0.5218825E-01 |GRAD(Rho)| 0.6958215E-16 GRAD(Rho)x -0.1303107E-16 GRAD(Rho)y 0.4831222E-16 GRAD(Rho)z -0.4835076E-16 Laplacian 0.2134099E+00 (-1/4)Del**2(Rho)) -0.5335247E-01 Diamond 0.1142833E+00 Metallicity 0.2353350E+01 Ellipticity 0.1745011E-01 Gb(Abramov) 0.5649448E-01 Vb(Abramov) -0.5963650E-01 Hb(Abramov) -0.3142017E-02 Ex_ueg -0.1440396E-01 Ec_ueg -0.2536185E-02 Delta_ex -0.1774133E-01 Delta_ec 0.6328610E-02 Delta_et -0.6747285E-01 Pxc 0.5679383E+01 Qxc -0.2803354E+01 3,-1 98 3 -1 1.182364 -1.877820 3.230294 Rho 0.1899088E+00 |GRAD(Rho)| 0.4394178E-15 GRAD(Rho)x -0.1642295E-15 GRAD(Rho)y -0.3995285E-15 GRAD(Rho)z -0.8058333E-16 Laplacian 0.6944874E+00 (-1/4)Del**2(Rho)) -0.1736219E+00 Diamond 0.1884594E+01 Metallicity 0.6225734E+01 Ellipticity 0.6072774E-01 Gb(Abramov) 0.2959018E+00 Vb(Abramov) -0.4181818E+00 Hb(Abramov) -0.1222800E+00 Ex_ueg -0.8062044E-01 Ec_ueg -0.1104556E-01 Delta_ex -0.7922327E-01 Delta_ec 0.1679164E-01 Delta_et -0.2304826E+00 Pxc 0.7298897E+01 Qxc -0.4718018E+01 3,-1 99 3 -1 2.142970 1.006865 -2.943158 Rho 0.1777303E+00 |GRAD(Rho)| 0.9542122E-13 GRAD(Rho)x -0.7886796E-13 GRAD(Rho)y 0.4243624E-13 GRAD(Rho)z 0.3292749E-13 Laplacian 0.6532312E+00 (-1/4)Del**2(Rho)) -0.1633078E+00 Diamond 0.1630368E+01 Metallicity 0.5926735E+01 Ellipticity 0.7520004E-01 Gb(Abramov) 0.2701855E+00 Vb(Abramov) -0.3770633E+00 Hb(Abramov) -0.1068777E+00 Ex_ueg -0.7380183E-01 Ec_ueg -0.1024170E-01 Delta_ex -0.7323130E-01 Delta_ec 0.1597829E-01 Delta_et -0.2175269E+00 Pxc 0.7206013E+01 Qxc -0.4583174E+01 3,-1 100 3 -1 2.955586 3.457946 0.122334 Rho 0.2466043E+00 |GRAD(Rho)| 0.6659953E-10 GRAD(Rho)x 0.4399833E-10 GRAD(Rho)y 0.4830762E-10 GRAD(Rho)z 0.1288484E-10 Laplacian 0.8721939E+00 (-1/4)Del**2(Rho)) -0.2180485E+00 Diamond 0.3206787E+01 Metallicity 0.7661863E+01 Ellipticity 0.2282363E-02 Gb(Abramov) 0.4238086E+00 Vb(Abramov) -0.6295687E+00 Hb(Abramov) -0.2057601E+00 Ex_ueg -0.1142140E+00 Ec_ueg -0.1489684E-01 Delta_ex -0.1062304E+00 Delta_ec 0.1929186E-01 Delta_et -0.2682680E+00 Pxc 0.7666991E+01 Qxc -0.5506489E+01 3,-1 101 3 -1 -0.742845 2.540005 -1.781730 Rho 0.1498647E+00 |GRAD(Rho)| 0.8517197E-16 GRAD(Rho)x 0.6867066E-16 GRAD(Rho)y 0.4834525E-16 GRAD(Rho)z 0.1418950E-16 Laplacian 0.6397658E+00 (-1/4)Del**2(Rho)) -0.1599415E+00 Diamond 0.1272065E+01 Metallicity 0.4554326E+01 Ellipticity 0.9939970E-02 Gb(Abramov) 0.2280319E+00 Vb(Abramov) -0.2961224E+00 Hb(Abramov) -0.6809045E-01 Ex_ueg -0.5879188E-01 Ec_ueg -0.8434851E-02 Delta_ex -0.6846003E-01 Delta_ec 0.1582614E-01 Delta_et -0.2097066E+00 Pxc 0.6970115E+01 Qxc -0.4325757E+01 3,-1 102 3 -1 -0.763832 2.981766 2.253149 Rho 0.8782412E-01 |GRAD(Rho)| 0.4450764E-13 GRAD(Rho)x 0.2981889E-13 GRAD(Rho)y -0.1696007E-13 GRAD(Rho)z 0.2835701E-13 Laplacian 0.3433394E+00 (-1/4)Del**2(Rho)) -0.8583484E-01 Diamond 0.3644968E+00 Metallicity 0.3482672E+01 Ellipticity 0.1633317E-01 Gb(Abramov) 0.1070457E+00 Vb(Abramov) -0.1282565E+00 Hb(Abramov) -0.2121082E-01 Ex_ueg -0.2883169E-01 Ec_ueg -0.4593586E-02 Delta_ex -0.3246044E-01 Delta_ec 0.9826896E-02 Delta_et -0.1188250E+00 Pxc 0.6276510E+01 Qxc -0.3303224E+01 3,-1 103 3 -1 0.807899 1.903063 -2.961813 Rho 0.8759220E-01 |GRAD(Rho)| 0.2302953E-13 GRAD(Rho)x 0.1852528E-13 GRAD(Rho)y -0.1029555E-13 GRAD(Rho)z -0.9009707E-14 Laplacian 0.3213609E+00 (-1/4)Del**2(Rho)) -0.8034023E-01 Diamond 0.3409214E+00 Metallicity 0.3704496E+01 Ellipticity 0.1114751E-01 Gb(Abramov) 0.1031635E+00 Vb(Abramov) -0.1259868E+00 Hb(Abramov) -0.2282326E-01 Ex_ueg -0.2873022E-01 Ec_ueg -0.4579777E-02 Delta_ex -0.3038142E-01 Delta_ec 0.9233854E-02 Delta_et -0.1116209E+00 Pxc 0.6273279E+01 Qxc -0.3290221E+01 3,-1 104 3 -1 0.535806 2.691391 1.987064 Rho 0.1066473E+00 |GRAD(Rho)| 0.1888097E-15 GRAD(Rho)x 0.4277516E-16 GRAD(Rho)y 0.3926845E-16 GRAD(Rho)z 0.1796591E-15 Laplacian 0.4429513E+00 (-1/4)Del**2(Rho)) -0.1107378E+00 Diamond 0.5987379E+00 Metallicity 0.3731132E+01 Ellipticity 0.3229429E-01 Gb(Abramov) 0.1426881E+00 Vb(Abramov) -0.1746384E+00 Hb(Abramov) -0.3195030E-01 Ex_ueg -0.3735240E-01 Ec_ueg -0.5729454E-02 Delta_ex -0.4387446E-01 Delta_ec 0.1227065E-01 Delta_et -0.1544753E+00 Pxc 0.6519364E+01 Qxc -0.3575562E+01 3,-1 105 3 -1 0.702659 2.913955 -1.982495 Rho 0.1034863E+00 |GRAD(Rho)| 0.1364645E-15 GRAD(Rho)x -0.8693269E-16 GRAD(Rho)y 0.5471833E-16 GRAD(Rho)z -0.8983970E-16 Laplacian 0.4027078E+00 (-1/4)Del**2(Rho)) -0.1006769E+00 Diamond 0.5241820E+00 Metallicity 0.3903263E+01 Ellipticity 0.2997744E-01 Gb(Abramov) 0.1326127E+00 Vb(Abramov) -0.1645485E+00 Hb(Abramov) -0.3193578E-01 Ex_ueg -0.3588355E-01 Ec_ueg -0.5536718E-02 Delta_ex -0.3959591E-01 Delta_ec 0.1120845E-01 Delta_et -0.1402549E+00 Pxc 0.6481015E+01 Qxc -0.3532683E+01 3,-1 106 3 -1 -0.560833 1.639893 1.873707 Rho 0.3645850E-01 |GRAD(Rho)| 0.5562112E-16 GRAD(Rho)x -0.4872398E-16 GRAD(Rho)y 0.5537690E-17 GRAD(Rho)z -0.2624913E-16 Laplacian 0.1399240E+00 (-1/4)Del**2(Rho)) -0.3498100E-01 Diamond 0.4483407E-01 Metallicity 0.1974175E+01 Ellipticity 0.9047418E-01 Gb(Abramov) 0.3483044E-01 Vb(Abramov) -0.3467987E-01 Hb(Abramov) 0.1505662E-03 Ex_ueg -0.8928602E-02 Ec_ueg -0.1681309E-02 Delta_ex -0.1055920E-01 Delta_ec 0.4021746E-02 Delta_et -0.3896834E-01 Pxc 0.5310506E+01 Qxc -0.2625526E+01 3,-1 107 3 -1 0.141685 2.964567 3.472784 Rho 0.2466324E+00 |GRAD(Rho)| 0.1081884E-14 GRAD(Rho)x -0.2316127E-15 GRAD(Rho)y -0.8074054E-15 GRAD(Rho)z -0.6818547E-15 Laplacian 0.8722511E+00 (-1/4)Del**2(Rho)) -0.2180628E+00 Diamond 0.3207487E+01 Metallicity 0.7662816E+01 Ellipticity 0.2317001E-02 Gb(Abramov) 0.4238710E+00 Vb(Abramov) -0.6296792E+00 Hb(Abramov) -0.2058082E+00 Ex_ueg -0.1142313E+00 Ec_ueg -0.1489879E-01 Delta_ex -0.1062408E+00 Delta_ec 0.1929293E-01 Delta_et -0.2682859E+00 Pxc 0.7667151E+01 Qxc -0.5506723E+01 3,-1 108 3 -1 1.921793 -2.972834 0.847507 Rho 0.8778888E-01 |GRAD(Rho)| 0.5536598E-13 GRAD(Rho)x -0.2084223E-14 GRAD(Rho)y 0.4898747E-13 GRAD(Rho)z -0.2571528E-13 Laplacian 0.3220421E+00 (-1/4)Del**2(Rho)) -0.8051052E-01 Diamond 0.3426399E+00 Metallicity 0.3710505E+01 Ellipticity 0.1120505E-01 Gb(Abramov) 0.1034628E+00 Vb(Abramov) -0.1264151E+00 Hb(Abramov) -0.2295227E-01 Ex_ueg -0.2881627E-01 Ec_ueg -0.4591488E-02 Delta_ex -0.3046282E-01 Delta_ec 0.9251497E-02 Delta_et -0.1118903E+00 Pxc 0.6276019E+01 Qxc -0.3292745E+01 3,-1 109 3 -1 1.861753 -0.564602 1.652251 Rho 0.3643726E-01 |GRAD(Rho)| 0.1861407E-16 GRAD(Rho)x 0.1124786E-16 GRAD(Rho)y 0.1029108E-16 GRAD(Rho)z -0.1068003E-16 Laplacian 0.1398596E+00 (-1/4)Del**2(Rho)) -0.3496489E-01 Diamond 0.4477592E-01 Metallicity 0.1973167E+01 Ellipticity 0.9062800E-01 Gb(Abramov) 0.3480852E-01 Vb(Abramov) -0.3465215E-01 Hb(Abramov) 0.1563674E-03 Ex_ueg -0.8921667E-02 Ec_ueg -0.1680184E-02 Delta_ex -0.1055268E-01 Delta_ec 0.4019675E-02 Delta_et -0.3894212E-01 Pxc 0.5309934E+01 Qxc -0.2625257E+01 3,-1 110 3 -1 1.988331 0.534615 2.698605 Rho 0.1069160E+00 |GRAD(Rho)| 0.4146008E-15 GRAD(Rho)x 0.2406116E-15 GRAD(Rho)y -0.3255351E-15 GRAD(Rho)z -0.8959237E-16 Laplacian 0.4441935E+00 (-1/4)Del**2(Rho)) -0.1110484E+00 Diamond 0.6022981E+00 Metallicity 0.3736331E+01 Ellipticity 0.3227783E-01 Gb(Abramov) 0.1431845E+00 Vb(Abramov) -0.1753206E+00 Hb(Abramov) -0.3213613E-01 Ex_ueg -0.3747790E-01 Ec_ueg -0.5745869E-02 Delta_ex -0.4402437E-01 Delta_ec 0.1229975E-01 Delta_et -0.1549184E+00 Pxc 0.6522582E+01 Qxc -0.3579291E+01 3,-1 111 3 -1 -3.044732 3.423324 0.268520 Rho 0.2428794E+00 |GRAD(Rho)| 0.1307411E-13 GRAD(Rho)x -0.7987317E-15 GRAD(Rho)y 0.1109150E-13 GRAD(Rho)z -0.6875549E-14 Laplacian 0.8912409E+00 (-1/4)Del**2(Rho)) -0.2228102E+00 Diamond 0.3186432E+01 Metallicity 0.7310309E+01 Ellipticity 0.1627221E-02 Gb(Abramov) 0.4200088E+00 Vb(Abramov) -0.6172073E+00 Hb(Abramov) -0.1971985E+00 Ex_ueg -0.1119195E+00 Ec_ueg -0.1463838E-01 Delta_ex -0.1079575E+00 Delta_ec 0.1951373E-01 Delta_et -0.2699337E+00 Pxc 0.7645621E+01 Qxc -0.5532384E+01 3,-1 112 3 -1 -1.755907 0.459679 1.682222 Rho 0.5922726E-01 |GRAD(Rho)| 0.5985654E-13 GRAD(Rho)x -0.3725491E-13 GRAD(Rho)y -0.2726914E-13 GRAD(Rho)z 0.3809555E-13 Laplacian 0.2303342E+00 (-1/4)Del**2(Rho)) -0.5758356E-01 Diamond 0.1455555E+00 Metallicity 0.2692304E+01 Ellipticity 0.1777870E-01 Gb(Abramov) 0.6422778E-01 Vb(Abramov) -0.7087200E-01 Hb(Abramov) -0.6644224E-02 Ex_ueg -0.1705090E-01 Ec_ueg -0.2930935E-02 Delta_ex -0.1974112E-01 Delta_ec 0.6765940E-02 Delta_et -0.7448604E-01 Pxc 0.5817563E+01 Qxc -0.2917720E+01 3,-1 113 3 -1 -1.979250 0.720890 2.953816 Rho 0.1032339E+00 |GRAD(Rho)| 0.7497826E-13 GRAD(Rho)x -0.1257520E-13 GRAD(Rho)y -0.6994442E-13 GRAD(Rho)z -0.2390361E-13 Laplacian 0.4017946E+00 (-1/4)Del**2(Rho)) -0.1004486E+00 Diamond 0.5215182E+00 Metallicity 0.3896247E+01 Ellipticity 0.2957156E-01 Gb(Abramov) 0.1321945E+00 Vb(Abramov) -0.1639404E+00 Hb(Abramov) -0.3174590E-01 Ex_ueg -0.3576692E-01 Ec_ueg -0.5521364E-02 Delta_ex -0.3948462E-01 Delta_ec 0.1119093E-01 Delta_et -0.1399711E+00 Pxc 0.6477914E+01 Qxc -0.3528270E+01 3,-1 114 3 -1 -0.575259 0.451157 0.476803 Rho 0.1625756E+00 |GRAD(Rho)| 0.2112657E-15 GRAD(Rho)x -0.6714324E-16 GRAD(Rho)y 0.6354081E-16 GRAD(Rho)z 0.1899673E-15 Laplacian 0.6868004E+00 (-1/4)Del**2(Rho)) -0.1717001E+00 Diamond 0.1787484E+01 Metallicity 0.4858939E+01 Ellipticity 0.1756637E-01 Gb(Abramov) 0.2535135E+00 Vb(Abramov) -0.3353268E+00 Hb(Abramov) -0.8181336E-01 Ex_ueg -0.6553281E-01 Ec_ueg -0.9253333E-02 Delta_ex -0.7751411E-01 Delta_ec 0.2114034E-01 Delta_et -0.2949488E+00 Pxc 0.7082077E+01 Qxc -0.3666645E+01 3,-1 115 3 -1 -0.554961 1.627431 -2.941332 Rho 0.1530118E+00 |GRAD(Rho)| 0.5568387E-15 GRAD(Rho)x -0.1904266E-15 GRAD(Rho)y -0.4222290E-15 GRAD(Rho)z -0.3090789E-15 Laplacian 0.5841993E+00 (-1/4)Del**2(Rho)) -0.1460498E+00 Diamond 0.1237646E+01 Metallicity 0.5163296E+01 Ellipticity 0.1201779E+00 Gb(Abramov) 0.2230496E+00 Vb(Abramov) -0.3000495E+00 Hb(Abramov) -0.7699981E-01 Ex_ueg -0.6044379E-01 Ec_ueg -0.8636591E-02 Delta_ex -0.6328930E-01 Delta_ec 0.1518500E-01 Delta_et -0.2037297E+00 Pxc 0.6998570E+01 Qxc -0.4167883E+01 3,-1 116 3 +1 -1.053745 1.357482 2.207025 Rho 0.2857890E-01 |GRAD(Rho)| 0.1746371E-13 GRAD(Rho)x 0.1049329E-13 GRAD(Rho)y 0.1075799E-13 GRAD(Rho)z 0.8895946E-14 Laplacian 0.1101973E+00 (-1/4)Del**2(Rho)) -0.2754933E-01 Diamond 0.1610627E-01 Metallicity 0.1670519E+01 Ellipticity -0.3403491E+01 Gb(Abramov) 0.2603650E-01 Vb(Abramov) -0.2452367E-01 Hb(Abramov) 0.1512832E-02 Ex_ueg -0.6453258E-02 Ec_ueg -0.1270541E-02 Delta_ex -0.6993011E-02 Delta_ec 0.1671607E-02 Delta_et -0.1526667E-01 Pxc 0.5079143E+01 Qxc -0.4183406E+01 3,+1 117 3 -1 3.062271 -3.148535 -0.160466 Rho 0.2483827E+00 |GRAD(Rho)| 0.2170026E-15 GRAD(Rho)x 0.3718813E-16 GRAD(Rho)y -0.2126663E-15 GRAD(Rho)z -0.2191444E-16 Laplacian 0.9225544E+00 (-1/4)Del**2(Rho)) -0.2306386E+00 Diamond 0.3413353E+01 Metallicity 0.7330890E+01 Ellipticity 0.6970209E-02 Gb(Abramov) 0.4355568E+00 Vb(Abramov) -0.6404749E+00 Hb(Abramov) -0.2049182E+00 Ex_ueg -0.1153135E+00 Ec_ueg -0.1502051E-01 Delta_ex -0.1125347E+00 Delta_ec 0.2028870E-01 Delta_et -0.2818559E+00 Pxc 0.7677071E+01 Qxc -0.5546668E+01 3,-1 118 3 -1 2.546045 -1.804279 -0.716197 Rho 0.1498841E+00 |GRAD(Rho)| 0.5009664E-14 GRAD(Rho)x -0.3125182E-14 GRAD(Rho)y -0.3506662E-14 GRAD(Rho)z 0.1741635E-14 Laplacian 0.6398511E+00 (-1/4)Del**2(Rho)) -0.1599628E+00 Diamond 0.1272258E+01 Metallicity 0.4554703E+01 Ellipticity 0.9789424E-02 Gb(Abramov) 0.2280724E+00 Vb(Abramov) -0.2961819E+00 Hb(Abramov) -0.6810958E-01 Ex_ueg -0.5880205E-01 Ec_ueg -0.8436095E-02 Delta_ex -0.6846961E-01 Delta_ec 0.1582463E-01 Delta_et -0.2096828E+00 Pxc 0.6970292E+01 Qxc -0.4326776E+01 3,-1 119 3 -1 2.928370 -1.990981 0.729435 Rho 0.1033080E+00 |GRAD(Rho)| 0.8818492E-16 GRAD(Rho)x -0.1690678E-17 GRAD(Rho)y -0.1794693E-16 GRAD(Rho)z 0.8632282E-16 Laplacian 0.4020837E+00 (-1/4)Del**2(Rho)) -0.1005209E+00 Diamond 0.5222832E+00 Metallicity 0.3898103E+01 Ellipticity 0.2965104E-01 Gb(Abramov) 0.1323208E+00 Vb(Abramov) -0.1641206E+00 Hb(Abramov) -0.3179984E-01 Ex_ueg -0.3580115E-01 Ec_ueg -0.5525871E-02 Delta_ex -0.3951864E-01 Delta_ec 0.1119539E-01 Delta_et -0.1400442E+00 Pxc 0.6478825E+01 Qxc -0.3529904E+01 3,-1 120 3 -1 -0.935789 0.021702 -2.093205 Rho 0.7510498E-02 |GRAD(Rho)| 0.1441452E-16 GRAD(Rho)x 0.1222542E-16 GRAD(Rho)y 0.7177062E-17 GRAD(Rho)z 0.2609047E-17 Laplacian 0.3115063E-01 (-1/4)Del**2(Rho)) -0.7787658E-02 Diamond 0.1734597E-02 Metallicity 0.6371782E+00 Ellipticity 0.3112919E+00 Gb(Abramov) 0.6018793E-02 Vb(Abramov) -0.4249928E-02 Hb(Abramov) 0.1768865E-02 Ex_ueg -0.1086284E-02 Ec_ueg -0.2564997E-03 Delta_ex -0.1937512E-02 Delta_ec 0.1441934E-02 Delta_et -0.8670356E-02 Pxc 0.4235031E+01 Qxc -0.1343689E+01 3,-1 121 3 -1 -0.829621 1.853452 3.134728 Rho 0.1645042E+00 |GRAD(Rho)| 0.1434355E-15 GRAD(Rho)x -0.1224335E-15 GRAD(Rho)y 0.6369688E-18 GRAD(Rho)z -0.7472186E-16 Laplacian 0.6203093E+00 (-1/4)Del**2(Rho)) -0.1550773E+00 Diamond 0.1406179E+01 Metallicity 0.5486559E+01 Ellipticity 0.6197947E-01 Gb(Abramov) 0.2451917E+00 Vb(Abramov) -0.3353061E+00 Hb(Abramov) -0.9011437E-01 Ex_ueg -0.6657143E-01 Ec_ueg -0.9378369E-02 Delta_ex -0.6816898E-01 Delta_ec 0.1540459E-01 Delta_et -0.2076320E+00 Pxc 0.7098401E+01 Qxc -0.4425238E+01 3,-1 122 3 -1 0.454871 -0.577187 0.474698 Rho 0.1626282E+00 |GRAD(Rho)| 0.9710667E-12 GRAD(Rho)x 0.5769550E-12 GRAD(Rho)y -0.5320133E-12 GRAD(Rho)z 0.5718875E-12 Laplacian 0.6870058E+00 (-1/4)Del**2(Rho)) -0.1717514E+00 Diamond 0.1788902E+01 Metallicity 0.4860108E+01 Ellipticity 0.1760597E-01 Gb(Abramov) 0.2536227E+00 Vb(Abramov) -0.3354940E+00 Hb(Abramov) -0.8187128E-01 Ex_ueg -0.6556110E-01 Ec_ueg -0.9256742E-02 Delta_ex -0.7754492E-01 Delta_ec 0.2114808E-01 Delta_et -0.2950798E+00 Pxc 0.7082524E+01 Qxc -0.3666760E+01 3,-1 123 3 -1 -4.051733 -1.096143 1.003202 Rho 0.3294731E+00 |GRAD(Rho)| 0.4787989E-14 GRAD(Rho)x 0.4336765E-14 GRAD(Rho)y 0.1612964E-14 GRAD(Rho)z 0.1231117E-14 Laplacian -0.1780139E+01 (-1/4)Del**2(Rho)) 0.4450347E+00 Diamond 0.6324736E+01 Metallicity -0.6084048E+01 Ellipticity 0.5247730E-02 Gb(Abramov) 0.1545789E+00 Vb(Abramov) -0.7541925E+00 Hb(Abramov) -0.5996136E+00 Ex_ueg -0.1680654E+00 Ec_ueg -0.2084415E-01 Delta_ex 0.1797242E+00 Delta_ec 0.6137263E-01 Delta_et -0.1477132E+01 Pxc 0.8062953E+01 Qxc 0.2928409E+01 3,-1 124 3 -1 -1.111357 0.936005 -4.029835 Rho 0.3294429E+00 |GRAD(Rho)| 0.1708827E-15 GRAD(Rho)x 0.1355219E-15 GRAD(Rho)y -0.3831618E-16 GRAD(Rho)z 0.9678114E-16 Laplacian -0.1779636E+01 (-1/4)Del**2(Rho)) 0.4449090E+00 Diamond 0.6322733E+01 Metallicity -0.6084835E+01 Ellipticity 0.5281886E-02 Gb(Abramov) 0.1545936E+00 Vb(Abramov) -0.7540963E+00 Hb(Abramov) -0.5995026E+00 Ex_ueg -0.1680448E+00 Ec_ueg -0.2084191E-01 Delta_ex 0.1796653E+00 Delta_ec 0.6135827E-01 Delta_et -0.1476720E+01 Pxc 0.8062832E+01 Qxc 0.2928135E+01 3,-1 125 3 -1 1.840534 3.107803 -0.840271 Rho 0.1641638E+00 |GRAD(Rho)| 0.4334470E-13 GRAD(Rho)x -0.1424978E-13 GRAD(Rho)y -0.3776384E-13 GRAD(Rho)z 0.1579872E-13 Laplacian 0.6188365E+00 (-1/4)Del**2(Rho)) -0.1547091E+00 Diamond 0.1399538E+01 Metallicity 0.5480659E+01 Ellipticity 0.6179504E-01 Gb(Abramov) 0.2444574E+00 Vb(Abramov) -0.3342057E+00 Hb(Abramov) -0.8974828E-01 Ex_ueg -0.6638778E-01 Ec_ueg -0.9356280E-02 Delta_ex -0.6797372E-01 Delta_ec 0.1537903E-01 Delta_et -0.2072421E+00 Pxc 0.7095531E+01 Qxc -0.4419897E+01 3,-1 126 3 -1 3.197621 1.158151 -1.885726 Rho 0.1900151E+00 |GRAD(Rho)| 0.8149290E-16 GRAD(Rho)x 0.5336985E-16 GRAD(Rho)y 0.5843850E-16 GRAD(Rho)z -0.1943432E-16 Laplacian 0.6948505E+00 (-1/4)Del**2(Rho)) -0.1737126E+00 Diamond 0.1886764E+01 Metallicity 0.6228285E+01 Ellipticity 0.6073377E-01 Gb(Abramov) 0.2961304E+00 Vb(Abramov) -0.4185481E+00 Hb(Abramov) -0.1224178E+00 Ex_ueg -0.8068059E-01 Ec_ueg -0.1105262E-01 Delta_ex -0.7927531E-01 Delta_ec 0.1679685E-01 Delta_et -0.2305634E+00 Pxc 0.7299683E+01 Qxc -0.4719653E+01 3,-1 127 3 -1 -2.955709 -0.536759 1.679499 Rho 0.1530110E+00 |GRAD(Rho)| 0.1634127E-13 GRAD(Rho)x -0.9373809E-14 GRAD(Rho)y -0.1033926E-13 GRAD(Rho)z -0.8501080E-14 Laplacian 0.5843545E+00 (-1/4)Del**2(Rho)) -0.1460886E+00 Diamond 0.1237821E+01 Metallicity 0.5161881E+01 Ellipticity 0.1206210E+00 Gb(Abramov) 0.2230744E+00 Vb(Abramov) -0.3000603E+00 Hb(Abramov) -0.7698581E-01 Ex_ueg -0.6044338E-01 Ec_ueg -0.8636541E-02 Delta_ex -0.6330461E-01 Delta_ec 0.1518651E-01 Delta_et -0.2037439E+00 Pxc 0.6998563E+01 Qxc -0.4168477E+01 3,-1 128 3 -1 -1.882769 3.208935 1.188262 Rho 0.1899529E+00 |GRAD(Rho)| 0.5314758E-11 GRAD(Rho)x 0.3019015E-11 GRAD(Rho)y 0.2313810E-11 GRAD(Rho)z 0.3711938E-11 Laplacian 0.6945986E+00 (-1/4)Del**2(Rho)) -0.1736497E+00 Diamond 0.1885475E+01 Metallicity 0.6227147E+01 Ellipticity 0.6073175E-01 Gb(Abramov) 0.2959901E+00 Vb(Abramov) -0.4183306E+00 Hb(Abramov) -0.1223404E+00 Ex_ueg -0.8064541E-01 Ec_ueg -0.1104849E-01 Delta_ex -0.7924100E-01 Delta_ec 0.1679398E-01 Delta_et -0.2305222E+00 Pxc 0.7299223E+01 Qxc -0.4718415E+01 3,-1 129 3 -1 1.031038 -2.944845 2.185537 Rho 0.1775486E+00 |GRAD(Rho)| 0.3895590E-15 GRAD(Rho)x -0.1021589E-15 GRAD(Rho)y 0.3324706E-15 GRAD(Rho)z 0.1754510E-15 Laplacian 0.6525717E+00 (-1/4)Del**2(Rho)) -0.1631429E+00 Diamond 0.1626746E+01 Metallicity 0.5922618E+01 Ellipticity 0.7537682E-01 Gb(Abramov) 0.2698008E+00 Vb(Abramov) -0.3764587E+00 Hb(Abramov) -0.1066579E+00 Ex_ueg -0.7370123E-01 Ec_ueg -0.1022977E-01 Delta_ex -0.7313877E-01 Delta_ec 0.1596676E-01 Delta_et -0.2173465E+00 Pxc 0.7204583E+01 Qxc -0.4580690E+01 3,-1 130 3 -1 -0.196905 3.047129 -3.132989 Rho 0.2483824E+00 |GRAD(Rho)| 0.1658234E-12 GRAD(Rho)x 0.1504265E-13 GRAD(Rho)y -0.1232443E-12 GRAD(Rho)z 0.1099179E-12 Laplacian 0.9227472E+00 (-1/4)Del**2(Rho)) -0.2306868E+00 Diamond 0.3413915E+01 Metallicity 0.7329347E+01 Ellipticity 0.6974856E-02 Gb(Abramov) 0.4355884E+00 Vb(Abramov) -0.6404901E+00 Hb(Abramov) -0.2049017E+00 Ex_ueg -0.1153133E+00 Ec_ueg -0.1502049E-01 Delta_ex -0.1125574E+00 Delta_ec 0.2029160E-01 Delta_et -0.2818901E+00 Pxc 0.7677069E+01 Qxc -0.5546995E+01 3,-1 131 3 -1 0.949290 -4.062246 -1.057468 Rho 0.3294625E+00 |GRAD(Rho)| 0.2636715E-15 GRAD(Rho)x -0.5793331E-16 GRAD(Rho)y 0.7152685E-16 GRAD(Rho)z 0.2470836E-15 Laplacian -0.1779925E+01 (-1/4)Del**2(Rho)) 0.4449812E+00 Diamond 0.6324509E+01 Metallicity -0.6084452E+01 Ellipticity 0.5270076E-02 Gb(Abramov) 0.1545904E+00 Vb(Abramov) -0.7541619E+00 Hb(Abramov) -0.5995716E+00 Ex_ueg -0.1680582E+00 Ec_ueg -0.2084337E-01 Delta_ex 0.1796976E+00 Delta_ec 0.6137009E-01 Delta_et -0.1477033E+01 Pxc 0.8062911E+01 Qxc 0.2928098E+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 97 83 98 129 52 117 58 115 101 130 103 105 106 107 61 104 121 102 89 118 87 119 108 100 63 66 68 94 125 111 80 82 45 128 112 127 47 79 113 96 109 76 75 110 71 92 64 72 74 126 99 122 48 120 69 84 53 114 123 124 131 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 2.337837 1.989938 1.807553 1.836115 1.711496 1.703015 2.292591 1.894750 1.883273 1.703006 2.124818 2.052355 2.504553 1.706896 1.845302 2.023900 1.865421 2.114291 2.293225 1.883231 1.894701 2.053019 2.123950 1.706945 2.503488 2.022325 1.845022 2.115498 1.866282 1.711474 2.339013 1.989457 1.836059 1.807464 2.292939 1.894765 1.883656 2.123288 2.053325 1.702901 2.504783 1.706921 1.845516 2.022848 1.865727 2.114134 2.340791 1.990025 1.711484 1.807342 1.835686 1.771636 3.008889 3.006641 3.008669 1.608348 1.771393 1.771758 0.982752 0.982779 0.982750 2.338166 1.990229 1.807919 1.836679 1.711555 1.703078 2.293206 1.896348 1.883517 1.703070 2.125859 2.053226 2.504880 1.706908 1.845872 2.024254 1.866133 2.115435 2.293838 1.883476 1.896306 2.053893 2.124989 1.706957 2.503820 2.022679 1.845593 2.116648 1.866999 1.711532 2.339340 1.989745 1.836623 1.807829 2.293554 1.896349 1.883901 2.124334 2.054195 1.702965 2.505110 1.706933 1.846086 2.023201 1.866448 2.115281 2.341118 1.990315 1.711540 1.807707 1.836248 1.771744 3.019922 3.017679 3.019760 1.608348 1.771503 1.771867 0.983002 0.983029 0.983006 27 23 23 22 24 22 27 23 23 22 25 27 29 20 23 27 23 25 27 24 23 29 25 20 29 26 24 26 23 23 27 23 22 23 27 23 23 26 25 24 29 20 22 27 26 26 27 23 22 23 22 22 33 33 33 20 23 22 17 17 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 V O O O O O H H H 2.4425 -0.5962 2.4346 2.3727 2.4346 2.3736 2.4428 -0.6193 -0.6209 2.4351 2.3735 2.4425 -1.1696 -0.6397 -1.1693 -1.1695 -0.6289 -0.9241 -0.6193 -0.8891 -0.6191 -0.8890 -0.6290 -0.9241 -0.9241 -0.5961 -0.8886 -0.6290 -0.8684 -0.6213 -0.8406 -0.8515 -0.8407 -0.8515 -0.8684 2.0091 -0.5960 -0.8404 -0.8514 -0.8685 -0.6210 0.3011 0.3011 0.3011 1.8892 1.9966 1.9431 1.9212 1.9431 1.9210 1.8890 1.9936 1.9914 1.9429 1.9209 1.8892 1.9514 2.0089 1.9514 1.9513 1.8883 1.9431 1.9936 1.9496 1.9936 1.9496 1.8882 1.9430 1.9430 1.9966 1.9496 1.8881 1.9605 1.9914 1.9693 1.9626 1.9693 1.9627 1.9605 1.8906 1.9967 1.9693 1.9626 1.9605 1.9914 0.6010 0.6010 0.6010 6.0640 4.5602 6.0569 6.0713 6.0569 6.0710 6.0640 4.5876 4.5922 6.0569 6.0711 6.0640 5.1903 4.5988 5.1899 5.1903 4.7091 4.9580 4.5875 4.9110 4.5873 4.9108 4.7093 4.9579 4.9580 4.5601 4.9105 4.7093 4.8775 4.5926 4.8356 4.8569 4.8357 4.8569 4.8774 6.0732 4.5600 4.8355 4.8569 4.8777 4.5923 0.0979 0.0979 0.0978 3.6043 0.0393 3.5654 3.6348 3.5654 3.6344 3.6042 0.0381 0.0373 3.5651 3.6345 3.6043 0.0279 0.0320 0.0279 0.0279 0.0315 0.0231 0.0381 0.0285 0.0381 0.0285 0.0315 0.0231 0.0231 0.0393 0.0285 0.0315 0.0304 0.0373 0.0356 0.0319 0.0356 0.0319 0.0304 3.0271 0.0394 0.0356 0.0319 0.0303 0.0373 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 V O O O O O H H H 3.132470 -0.849258 3.185310 3.167876 3.185267 3.168021 3.132618 -0.876422 -0.887037 3.185337 3.168129 3.132312 -1.201904 -0.757743 -1.201585 -1.201877 -0.629346 -1.176563 -0.876400 -1.149568 -0.876268 -1.149490 -0.629599 -1.176682 -1.176781 -0.849132 -1.149158 -0.629681 -1.111683 -0.887436 -1.082309 -1.092366 -1.082484 -1.092199 -1.111672 2.026658 -0.848962 -1.082385 -1.092129 -1.111833 -0.887149 0.147688 0.147667 0.147749 2.368209 -0.565470 2.352511 2.389883 2.352538 2.389980 2.368382 -0.593306 -0.611769 2.352450 2.390053 2.368267 -0.950672 -0.599267 -0.950510 -0.950729 -0.755074 -0.911829 -0.593209 -0.897226 -0.593059 -0.897236 -0.755594 -0.911921 -0.911914 -0.565370 -0.897168 -0.755580 -0.870600 -0.612201 -0.842493 -0.863309 -0.842529 -0.863256 -0.870501 1.533776 -0.565097 -0.842317 -0.863207 -0.870814 -0.611971 0.439824 0.439582 0.439743 2.406933 -0.571838 2.583089 2.448141 2.583470 2.448233 2.406711 -0.555567 -0.580305 2.585266 2.448295 2.406626 -0.948755 -0.489778 -0.948594 -0.949355 -0.909659 -1.043747 -0.555557 -0.971890 -0.555415 -0.971751 -0.906563 -1.043256 -1.043530 -0.571652 -0.971721 -0.905896 -0.947265 -0.580838 -0.847859 -0.918710 -0.847884 -0.918828 -0.947136 1.520359 -0.572560 -0.847739 -0.919378 -0.947652 -0.580686 0.510997 0.512674 0.510573 -7.57802371 -7.54230839 -7.41488020 13.01127616 0.14418831 1.79073583 1.47833918 0.17787816 1.52927615 -0.32206647 -265.5519 317.6938 -149.9786 -243.7834 -1.5076 -343.1276 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 0 Mar11-2024 03:48:46 Nodes: 1 Procs: 1 Mar11-2024 03:48:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Mar11-2024 03:48:48 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar11-2024 03:48:49 Nodes: 1 Procs: 1 Mar11-2024 03:48:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 03:48:50 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -12.51699737 -12.59777256 -12.60297215 -12.60631747 -12.60770120 -12.60858672 -12.60878741 -12.60895088 -12.60903662 -12.60912488 -12.60927001 -12.60944084 -12.60955959 -12.60966338 -12.60967849 -12.60969385 -12.60969494 -12.60970802 GEOMETRY CONVERGED