ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:40:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.03 0.41 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 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:40:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.03 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:40:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.05 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:40:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr06-2024 10:40:58 Nodes: 1 Procs: 1 Apr06-2024 10:40:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:40:59 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr06-2024 10:40:58 Nodes: 1 Procs: 1 Apr06-2024 10:40:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr06-2024 10:40:59 Nodes: 1 Procs: 1 Apr06-2024 10:41:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr06-2024 10:41:02 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1917.8151609999977 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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.W ADF 2019 Apr06-2024 10:41:00 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr06-2024 10:40:59 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr06-2024 10:40:57 1 1 Molybdenum TZP 3d t21.P ADF 2019 Apr06-2024 10:40:56 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr06-2024 10:40:55 1 1 Hydrogen TZP 1 1 -12.11128293 0.27199315 0.00100000 F 0.11382014 0.00066667 F 0.27199315 0.11382014 0.17404903 0.01000000 F 0.05733560 0.00666667 F Cartesian 1917.8151609999977 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0.3189694E+03 3,-3 20 3 -3 -1.120780 0.927384 -3.273220 Rho 0.3189008E+03 3,-3 21 3 -3 -1.172530 -1.321298 2.815378 Rho 0.3188651E+03 3,-3 22 3 -3 -1.354947 2.696229 -1.191839 Rho 0.3188655E+03 3,-3 23 3 -3 -0.269594 3.531122 -3.716861 Rho 0.3196937E+03 3,-3 24 3 -3 1.137613 3.078695 1.315109 Rho 0.3189068E+03 3,-3 25 3 -3 0.899812 -3.256086 -1.070815 Rho 0.3187506E+03 3,-3 26 3 -3 3.353805 -1.495427 1.398519 Rho 0.3191126E+03 3,-3 27 3 -3 3.993466 -0.006927 -3.501363 Rho 0.3194679E+03 3,-3 28 3 -3 3.548332 1.716038 -1.370383 Rho 0.3190839E+03 3,-3 29 3 -3 -3.334906 1.547158 1.345309 Rho 0.3190586E+03 3,-3 30 3 -3 1.741966 -1.366514 3.597302 Rho 0.3191339E+03 3,-3 31 3 -3 1.534280 1.292999 -3.323239 Rho 0.3190580E+03 3,-3 32 3 -3 -1.496938 1.380070 3.376179 Rho 0.3190670E+03 3,-3 33 3 -3 -3.744615 -0.267163 3.549097 Rho 0.3196837E+03 3,-3 34 3 -3 -1.366087 3.547331 1.736914 Rho 0.3190859E+03 3,-3 35 3 -3 1.330333 -3.337133 1.597578 Rho 0.3189937E+03 3,-3 36 3 -3 1.360808 3.348388 -1.503327 Rho 0.3190705E+03 3,-3 37 3 -3 0.068267 -3.509954 4.099885 Rho 0.3194653E+03 3,-3 38 3 -3 -0.037143 2.311255 -2.565298 Rho 0.1240648E+06 3,-3 39 3 -3 -2.547809 -0.009992 2.376612 Rho 0.1240648E+06 3,-3 40 3 -3 2.821130 -0.013864 2.395745 Rho 0.1240647E+06 3,-3 41 3 -3 -0.034465 -0.030559 -0.028533 Rho 0.2439640E+04 3,-3 42 3 -3 -1.592927 1.145489 -4.108480 Rho 0.4493019E+00 3,-3 43 3 -3 -4.000589 -1.582002 1.134311 Rho 0.4496095E+00 3,-3 44 3 -3 1.034725 -4.100689 -1.551633 Rho 0.4479256E+00 3,-3 45 3 -1 -1.815272 -0.695798 2.597684 Rho 0.1265100E+00 |GRAD(Rho)| 0.3523688E-15 GRAD(Rho)x -0.2320057E-15 GRAD(Rho)y 0.2142790E-15 GRAD(Rho)z -0.1562742E-15 Laplacian 0.5377744E+00 (-1/4)Del**2(Rho)) -0.1344436E+00 Diamond 0.8920755E+00 Metallicity 0.4085274E+01 Ellipticity 0.3120217E-01 Gb(Abramov) 0.1811689E+00 Vb(Abramov) -0.2278942E+00 Hb(Abramov) -0.4672528E-01 Ex_ueg -0.4690490E-01 Ec_ueg -0.6957242E-02 Delta_ex -0.5545955E-01 Delta_ec 0.1430782E-01 Delta_et -0.1857199E+00 Pxc 0.6741882E+01 Qxc -0.3876169E+01 3,-1 46 3 -1 -2.890774 -0.590352 1.637231 Rho 0.1526293E+00 |GRAD(Rho)| 0.3133598E-15 GRAD(Rho)x -0.1003836E-15 GRAD(Rho)y -0.2253650E-15 GRAD(Rho)z -0.1932048E-15 Laplacian 0.5915948E+00 (-1/4)Del**2(Rho)) -0.1478987E+00 Diamond 0.1241472E+01 Metallicity 0.5077523E+01 Ellipticity 0.1520733E+00 Gb(Abramov) 0.2237590E+00 Vb(Abramov) -0.2996192E+00 Hb(Abramov) -0.7586027E-01 Ex_ueg -0.6024239E-01 Ec_ueg -0.8612037E-02 Delta_ex -0.6397256E-01 Delta_ec 0.1524631E-01 Delta_et -0.2041565E+00 Pxc 0.6995138E+01 Qxc -0.4195936E+01 3,-1 47 3 -1 -3.189152 -0.146105 3.005630 Rho 0.2536110E+00 |GRAD(Rho)| 0.4718438E-15 GRAD(Rho)x 0.3394637E-15 GRAD(Rho)y 0.2753874E-16 GRAD(Rho)z -0.3265617E-15 Laplacian 0.9228318E+00 (-1/4)Del**2(Rho)) -0.2307079E+00 Diamond 0.3514185E+01 Metallicity 0.7587594E+01 Ellipticity 0.1990384E-02 Gb(Abramov) 0.4455583E+00 Vb(Abramov) -0.6604087E+00 Hb(Abramov) -0.2148504E+00 Ex_ueg -0.1185612E+00 Ec_ueg -0.1538507E-01 Delta_ex -0.1132499E+00 Delta_ec 0.2028297E-01 Delta_et -0.2824632E+00 Pxc 0.7706247E+01 Qxc -0.5583498E+01 3,-1 48 3 -1 -1.658474 0.458059 1.636801 Rho 0.4410676E-01 |GRAD(Rho)| 0.5730382E-16 GRAD(Rho)x -0.4861122E-16 GRAD(Rho)y 0.1754618E-16 GRAD(Rho)z 0.2475496E-16 Laplacian 0.1712911E+00 (-1/4)Del**2(Rho)) -0.4282278E-01 Diamond 0.7390796E-01 Metallicity 0.2215067E+01 Ellipticity 0.2221830E-01 Gb(Abramov) 0.4435774E-01 Vb(Abramov) -0.4589270E-01 Hb(Abramov) -0.1534959E-02 Ex_ueg -0.1150956E-01 Ec_ueg -0.2091804E-02 Delta_ex -0.1369810E-01 Delta_ec 0.5170936E-02 Delta_et -0.5276475E-01 Pxc 0.5502214E+01 Qxc -0.2649057E+01 3,-1 49 3 +1 -0.008575 0.006383 2.795811 Rho 0.4015100E-02 |GRAD(Rho)| 0.1346726E-10 GRAD(Rho)x -0.1008181E-10 GRAD(Rho)y -0.8626271E-11 GRAD(Rho)z -0.2304675E-11 Laplacian 0.1638239E-01 (-1/4)Del**2(Rho)) -0.4095597E-02 Diamond 0.2399300E-03 Metallicity 0.4266416E+00 Ellipticity -0.1486107E+01 Gb(Abramov) 0.3021623E-02 Vb(Abramov) -0.1947650E-02 Hb(Abramov) 0.1073974E-02 Ex_ueg -0.4713175E-03 Ec_ueg -0.1047779E-03 Delta_ex -0.7258367E-03 Delta_ec 0.4168162E-03 Delta_et -0.2159801E-02 Pxc 0.4498252E+01 Qxc -0.1741383E+01 3,+1 50 3 -1 -2.012394 -0.949668 0.080574 Rho 0.8447400E-02 |GRAD(Rho)| 0.2646466E-17 GRAD(Rho)x 0.3078915E-18 GRAD(Rho)y -0.3283758E-18 GRAD(Rho)z -0.2607902E-17 Laplacian 0.3595366E-01 (-1/4)Del**2(Rho)) -0.8988415E-02 Diamond 0.2370922E-02 Metallicity 0.6715450E+00 Ellipticity 0.1925818E+00 Gb(Abramov) 0.6998297E-02 Vb(Abramov) -0.5008180E-02 Hb(Abramov) 0.1990117E-02 Ex_ueg -0.1270620E-02 Ec_ueg -0.2981575E-03 Delta_ex -0.2295878E-02 Delta_ec 0.1685719E-02 Delta_et -0.1050515E-01 Pxc 0.4261573E+01 Qxc -0.1361958E+01 3,-1 51 3 +1 -1.791011 -0.524739 0.513130 Rho 0.6804440E-02 |GRAD(Rho)| 0.2334284E-15 GRAD(Rho)x 0.1961193E-15 GRAD(Rho)y 0.6417638E-16 GRAD(Rho)z -0.1091211E-15 Laplacian 0.2937779E-01 (-1/4)Del**2(Rho)) -0.7344448E-02 Diamond 0.7547539E-03 Metallicity 0.5731232E+00 Ellipticity -0.1557100E+01 Gb(Abramov) 0.5597844E-02 Vb(Abramov) -0.3851241E-02 Hb(Abramov) 0.1746604E-02 Ex_ueg -0.9523024E-03 Ec_ueg -0.2253730E-03 Delta_ex -0.1378385E-02 Delta_ec 0.6146662E-03 Delta_et -0.3780343E-02 Pxc 0.4225451E+01 Qxc -0.2242494E+01 3,+1 52 3 -1 -1.486252 1.101243 -3.923079 Rho 0.3284617E+00 |GRAD(Rho)| 0.1475935E-14 GRAD(Rho)x 0.8785286E-15 GRAD(Rho)y -0.6477824E-15 GRAD(Rho)z 0.9934536E-15 Laplacian -0.1768133E+01 (-1/4)Del**2(Rho)) 0.4420332E+00 Diamond 0.6267141E+01 Metallicity -0.6094053E+01 Ellipticity 0.5755373E-02 Gb(Abramov) 0.1542735E+00 Vb(Abramov) -0.7505802E+00 Hb(Abramov) -0.5963067E+00 Ex_ueg -0.1673779E+00 Ec_ueg -0.2076927E-01 Delta_ex 0.1782691E+00 Delta_ec 0.6100921E-01 Delta_et -0.1466344E+01 Pxc 0.8058921E+01 Qxc 0.2922003E+01 3,-1 53 3 +1 -1.314465 0.980979 2.129918 Rho 0.2819704E-01 |GRAD(Rho)| 0.4807238E-16 GRAD(Rho)x -0.3289070E-17 GRAD(Rho)y 0.2962421E-16 GRAD(Rho)z 0.3771660E-16 Laplacian 0.1129512E+00 (-1/4)Del**2(Rho)) -0.2823781E-01 Diamond 0.1738649E-01 Metallicity 0.1593657E+01 Ellipticity -0.4013275E+01 Gb(Abramov) 0.2632544E-01 Vb(Abramov) -0.2441306E-01 Hb(Abramov) 0.1912375E-02 Ex_ueg -0.6338548E-02 Ec_ueg -0.1250989E-02 Delta_ex -0.7250755E-02 Delta_ec 0.1908541E-02 Delta_et -0.1734632E-01 Pxc 0.5066829E+01 Qxc -0.3799109E+01 3,+1 54 3 -1 -0.413798 1.630447 1.831367 Rho 0.4168163E-01 |GRAD(Rho)| 0.3894109E-16 GRAD(Rho)x 0.3191726E-17 GRAD(Rho)y 0.2608311E-16 GRAD(Rho)z 0.2873835E-16 Laplacian 0.1577237E+00 (-1/4)Del**2(Rho)) -0.3943092E-01 Diamond 0.6026999E-01 Metallicity 0.2189227E+01 Ellipticity 0.5842085E-01 Gb(Abramov) 0.4067449E-01 Vb(Abramov) -0.4191805E-01 Hb(Abramov) -0.1243565E-02 Ex_ueg -0.1067361E-01 Ec_ueg -0.1960507E-02 Delta_ex -0.1228624E-01 Delta_ec 0.4493624E-02 Delta_et -0.4512576E-01 Pxc 0.5444311E+01 Qxc -0.2734150E+01 3,-1 55 3 -1 -1.565345 1.837315 0.668844 Rho 0.4040555E-01 |GRAD(Rho)| 0.1842758E-15 GRAD(Rho)x 0.1110136E-15 GRAD(Rho)y -0.1439147E-15 GRAD(Rho)z 0.3036613E-16 Laplacian 0.1537767E+00 (-1/4)Del**2(Rho)) -0.3844418E-01 Diamond 0.5622791E-01 Metallicity 0.2132018E+01 Ellipticity 0.4885261E-01 Gb(Abramov) 0.3929007E-01 Vb(Abramov) -0.4013596E-01 Hb(Abramov) -0.8458881E-03 Ex_ueg -0.1024015E-01 Ec_ueg -0.1891831E-02 Delta_ex -0.1188011E-01 Delta_ec 0.4371920E-02 Delta_et -0.4354120E-01 Pxc 0.5412826E+01 Qxc -0.2717367E+01 3,-1 56 3 +1 -2.074372 1.092590 1.278344 Rho 0.2638395E-01 |GRAD(Rho)| 0.3626107E-16 GRAD(Rho)x 0.2498364E-16 GRAD(Rho)y -0.2516316E-16 GRAD(Rho)z 0.7582788E-17 Laplacian 0.1037839E+00 (-1/4)Del**2(Rho)) -0.2594596E-01 Diamond 0.1444146E-01 Metallicity 0.1552564E+01 Ellipticity -0.3627861E+01 Gb(Abramov) 0.2401111E-01 Vb(Abramov) -0.2207625E-01 Hb(Abramov) 0.1934858E-02 Ex_ueg -0.5801025E-02 Ec_ueg -0.1158643E-02 Delta_ex -0.6530566E-02 Delta_ec 0.1729076E-02 Delta_et -0.1547064E-01 Pxc 0.5006740E+01 Qxc -0.3776910E+01 3,+1 57 3 +3 0.021516 0.002637 2.548528 Rho 0.3973481E-02 |GRAD(Rho)| 0.8809828E-16 GRAD(Rho)x -0.6346049E-17 GRAD(Rho)y 0.7002111E-16 GRAD(Rho)z -0.5308559E-16 Laplacian 0.1625720E-01 (-1/4)Del**2(Rho)) -0.4064299E-02 Diamond 0.1636327E-03 Metallicity 0.4225254E+00 Ellipticity -0.5173555E+00 Gb(Abramov) 0.2995744E-02 Vb(Abramov) -0.1927190E-02 Hb(Abramov) 0.1068555E-02 Ex_ueg -0.4648148E-03 Ec_ueg -0.1030086E-03 Delta_ex -0.6290297E-03 Delta_ec 0.2533785E-03 Delta_et -0.1390602E-02 Pxc 0.4512390E+01 Qxc -0.2482569E+01 3,+3 58 3 +1 -0.550554 1.551407 -0.556191 Rho 0.1015400E-01 |GRAD(Rho)| 0.1166971E-14 GRAD(Rho)x 0.8383230E-15 GRAD(Rho)y -0.7102422E-15 GRAD(Rho)z 0.3931828E-15 Laplacian 0.4318300E-01 (-1/4)Del**2(Rho)) -0.1079575E-01 Diamond 0.1514989E-02 Metallicity 0.7597930E+00 Ellipticity -0.1457505E+01 Gb(Abramov) 0.8564257E-02 Vb(Abramov) -0.6332763E-02 Hb(Abramov) 0.2231494E-02 Ex_ueg -0.1623932E-02 Ec_ueg -0.3750360E-03 Delta_ex -0.2081740E-02 Delta_ec 0.6497973E-03 Delta_et -0.4601725E-02 Pxc 0.4330068E+01 Qxc -0.3203677E+01 3,+1 59 3 -1 -0.725385 2.971324 2.212709 Rho 0.1010092E+00 |GRAD(Rho)| 0.9811684E-16 GRAD(Rho)x 0.7704612E-16 GRAD(Rho)y -0.2215499E-16 GRAD(Rho)z 0.5656825E-16 Laplacian 0.4071298E+00 (-1/4)Del**2(Rho)) -0.1017824E+00 Diamond 0.5169050E+00 Metallicity 0.3708078E+01 Ellipticity 0.2331904E-01 Gb(Abramov) 0.1307578E+00 Vb(Abramov) -0.1597332E+00 Hb(Abramov) -0.2897538E-01 Ex_ueg -0.3474294E-01 Ec_ueg -0.5386229E-02 Delta_ex -0.3984271E-01 Delta_ec 0.1145955E-01 Delta_et -0.1427980E+00 Pxc 0.6450327E+01 Qxc -0.3476814E+01 3,-1 60 3 +1 1.820099 1.805367 1.816682 Rho 0.1185844E-01 |GRAD(Rho)| 0.5775536E-15 GRAD(Rho)x -0.4410449E-15 GRAD(Rho)y 0.3492618E-15 GRAD(Rho)z 0.1306282E-15 Laplacian 0.5911143E-01 (-1/4)Del**2(Rho)) -0.1477786E-01 Diamond 0.2346581E-02 Metallicity 0.7188768E+00 Ellipticity -0.1254985E+01 Gb(Abramov) 0.1162248E-01 Vb(Abramov) -0.8467105E-02 Hb(Abramov) 0.3155376E-02 Ex_ueg -0.1997202E-02 Ec_ueg -0.4530382E-03 Delta_ex -0.2901269E-02 Delta_ec 0.7757609E-03 Delta_et -0.5793477E-02 Pxc 0.4408462E+01 Qxc -0.3739901E+01 3,+1 61 3 +1 1.762628 0.524077 0.602275 Rho 0.7730952E-02 |GRAD(Rho)| 0.2607301E-14 GRAD(Rho)x -0.1341556E-14 GRAD(Rho)y 0.5738995E-15 GRAD(Rho)z -0.2160760E-14 Laplacian 0.3173345E-01 (-1/4)Del**2(Rho)) -0.7933362E-02 Diamond 0.7522483E-03 Metallicity 0.6563732E+00 Ellipticity -0.1377331E+01 Gb(Abramov) 0.6156782E-02 Vb(Abramov) -0.4380203E-02 Hb(Abramov) 0.1776580E-02 Ex_ueg -0.1129005E-02 Ec_ueg -0.2662659E-03 Delta_ex -0.1420515E-02 Delta_ec 0.4629577E-03 Delta_et -0.3064758E-02 Pxc 0.4240140E+01 Qxc -0.3068348E+01 3,+1 62 3 +1 0.436063 -1.834669 -0.599044 Rho 0.6706408E-02 |GRAD(Rho)| 0.5388577E-13 GRAD(Rho)x 0.4765738E-13 GRAD(Rho)y -0.1976047E-13 GRAD(Rho)z 0.1555552E-13 Laplacian 0.2838917E-01 (-1/4)Del**2(Rho)) -0.7097293E-02 Diamond 0.7323693E-03 Metallicity 0.5789092E+00 Ellipticity -0.1622702E+01 Gb(Abramov) 0.5416310E-02 Vb(Abramov) -0.3735327E-02 Hb(Abramov) 0.1680983E-02 Ex_ueg -0.9340534E-03 Ec_ueg -0.2210698E-03 Delta_ex -0.1338405E-02 Delta_ec 0.6132450E-03 Delta_et -0.3744968E-02 Pxc 0.4225152E+01 Qxc -0.2182496E+01 3,+1 63 3 -1 0.080814 -2.026593 -0.960281 Rho 0.7648022E-02 |GRAD(Rho)| 0.1283741E-16 GRAD(Rho)x -0.7682589E-17 GRAD(Rho)y -0.5644628E-17 GRAD(Rho)z -0.8597384E-17 Laplacian 0.3194530E-01 (-1/4)Del**2(Rho)) -0.7986325E-02 Diamond 0.1822568E-02 Metallicity 0.6404051E+00 Ellipticity 0.2864094E+00 Gb(Abramov) 0.6176630E-02 Vb(Abramov) -0.4366936E-02 Hb(Abramov) 0.1809694E-02 Ex_ueg -0.1112886E-02 Ec_ueg -0.2625894E-03 Delta_ex -0.1993251E-02 Delta_ec 0.1478531E-02 Delta_et -0.8940388E-02 Pxc 0.4238121E+01 Qxc -0.1348130E+01 3,-1 64 3 +1 -0.541254 -0.547255 1.622784 Rho 0.9588321E-02 |GRAD(Rho)| 0.2255790E-14 GRAD(Rho)x -0.1039455E-14 GRAD(Rho)y -0.1751791E-14 GRAD(Rho)z 0.9692014E-15 Laplacian 0.4104960E-01 (-1/4)Del**2(Rho)) -0.1026240E-01 Diamond 0.1324484E-02 Metallicity 0.7264547E+00 Ellipticity -0.1425577E+01 Gb(Abramov) 0.8084128E-02 Vb(Abramov) -0.5905856E-02 Hb(Abramov) 0.2178272E-02 Ex_ueg -0.1504441E-02 Ec_ueg -0.3494145E-03 Delta_ex -0.1947507E-02 Delta_ec 0.6125919E-03 Delta_et -0.4277987E-02 Pxc 0.4305606E+01 Qxc -0.3179125E+01 3,+1 65 3 +1 -1.016624 2.194634 1.427264 Rho 0.2244384E-01 |GRAD(Rho)| 0.1504025E-14 GRAD(Rho)x 0.1134080E-14 GRAD(Rho)y 0.4378030E-15 GRAD(Rho)z 0.8855977E-15 Laplacian 0.7983054E-01 (-1/4)Del**2(Rho)) -0.1995763E-01 Diamond 0.7725759E-02 Metallicity 0.1541485E+01 Ellipticity -0.2476251E+01 Gb(Abramov) 0.1843249E-01 Vb(Abramov) -0.1690734E-01 Hb(Abramov) 0.1525145E-02 Ex_ueg -0.4675714E-02 Ec_ueg -0.9608971E-03 Delta_ex -0.4664625E-02 Delta_ec 0.1069170E-02 Delta_et -0.9276745E-02 Pxc 0.4865988E+01 Qxc -0.4362849E+01 3,+1 66 3 -1 0.374816 0.359677 -0.342108 Rho 0.1814873E+00 |GRAD(Rho)| 0.5172529E-15 GRAD(Rho)x 0.2804552E-15 GRAD(Rho)y 0.3425774E-15 GRAD(Rho)z -0.2674624E-15 Laplacian 0.5352356E+00 (-1/4)Del**2(Rho)) -0.1338089E+00 Diamond 0.1520429E+01 Metallicity 0.7489947E+01 Ellipticity 0.3489126E-02 Gb(Abramov) 0.2562428E+00 Vb(Abramov) -0.3786768E+00 Hb(Abramov) -0.1224339E+00 Ex_ueg -0.7588923E-01 Ec_ueg -0.1048879E-01 Delta_ex -0.6148289E-01 Delta_ec 0.1509760E-01 Delta_et -0.2122282E+00 Pxc 0.7235272E+01 Qxc -0.4072363E+01 3,-1 67 3 +1 0.599942 0.509429 1.757662 Rho 0.7921760E-02 |GRAD(Rho)| 0.4131514E-16 GRAD(Rho)x -0.3649137E-16 GRAD(Rho)y 0.1695785E-16 GRAD(Rho)z -0.9367619E-17 Laplacian 0.3265039E-01 (-1/4)Del**2(Rho)) -0.8162597E-02 Diamond 0.7988633E-03 Metallicity 0.6643968E+00 Ellipticity -0.1380347E+01 Gb(Abramov) 0.6345599E-02 Vb(Abramov) -0.4528600E-02 Hb(Abramov) 0.1816998E-02 Ex_ueg -0.1166310E-02 Ec_ueg -0.2747367E-03 Delta_ex -0.1469858E-02 Delta_ec 0.4752364E-03 Delta_et -0.3167011E-02 Pxc 0.4245191E+01 Qxc -0.3092898E+01 3,+1 68 3 +3 1.159545 1.097843 1.152303 Rho 0.4405981E-02 |GRAD(Rho)| 0.1609351E-17 GRAD(Rho)x -0.6595174E-18 GRAD(Rho)y 0.1989842E-18 GRAD(Rho)z 0.1454460E-17 Laplacian 0.1804279E-01 (-1/4)Del**2(Rho)) -0.4510698E-02 Diamond 0.1153941E-03 Metallicity 0.4522519E+00 Ellipticity -0.1490890E+00 Gb(Abramov) 0.3347127E-02 Vb(Abramov) -0.2183557E-02 Hb(Abramov) 0.1163571E-02 Ex_ueg -0.5334682E-03 Ec_ueg -0.1214400E-03 Delta_ex -0.6122969E-03 Delta_ec 0.9795682E-04 Delta_et -0.7045124E-03 Pxc 0.4392855E+01 Qxc -0.6250682E+01 3,+3 69 3 +1 1.059383 1.265699 -2.067511 Rho 0.2687220E-01 |GRAD(Rho)| 0.5097584E-14 GRAD(Rho)x -0.2842950E-14 GRAD(Rho)y 0.3440558E-14 GRAD(Rho)z -0.2462837E-14 Laplacian 0.1048144E+00 (-1/4)Del**2(Rho)) -0.2620361E-01 Diamond 0.1430817E-01 Metallicity 0.1585006E+01 Ellipticity -0.3096519E+01 Gb(Abramov) 0.2439122E-01 Vb(Abramov) -0.2257883E-01 Hb(Abramov) 0.1812390E-02 Ex_ueg -0.5944602E-02 Ec_ueg -0.1183431E-02 Delta_ex -0.6563915E-02 Delta_ec 0.1631798E-02 Delta_et -0.1468561E-01 Pxc 0.5023193E+01 Qxc -0.4022503E+01 3,+1 70 3 +1 0.558561 1.747140 0.582985 Rho 0.8340652E-02 |GRAD(Rho)| 0.4245201E-17 GRAD(Rho)x -0.3710420E-17 GRAD(Rho)y 0.6356283E-18 GRAD(Rho)z 0.1962266E-17 Laplacian 0.3477051E-01 (-1/4)Del**2(Rho)) -0.8692628E-02 Diamond 0.8878672E-03 Metallicity 0.6798328E+00 Ellipticity -0.1360636E+01 Gb(Abramov) 0.6780007E-02 Vb(Abramov) -0.4867387E-02 Hb(Abramov) 0.1912620E-02 Ex_ueg -0.1249257E-02 Ec_ueg -0.2933912E-03 Delta_ex -0.1574040E-02 Delta_ec 0.4854131E-03 Delta_et -0.3294900E-02 Pxc 0.4257991E+01 Qxc -0.3242680E+01 3,+1 71 3 -1 0.794169 1.767378 -2.935897 Rho 0.1112427E+00 |GRAD(Rho)| 0.5222367E-15 GRAD(Rho)x -0.4446110E-15 GRAD(Rho)y 0.2527546E-15 GRAD(Rho)z 0.1056758E-15 Laplacian 0.4244517E+00 (-1/4)Del**2(Rho)) -0.1061129E+00 Diamond 0.6049197E+00 Metallicity 0.4177380E+01 Ellipticity 0.1546524E-01 Gb(Abramov) 0.1446210E+00 Vb(Abramov) -0.1831290E+00 Hb(Abramov) -0.3850803E-01 Ex_ueg -0.3951364E-01 Ec_ueg -0.6010987E-02 Delta_ex -0.4248009E-01 Delta_ec 0.1168070E-01 Delta_et -0.1482741E+00 Pxc 0.6573569E+01 Qxc -0.3636776E+01 3,-1 72 3 +1 0.938767 2.094190 -1.360342 Rho 0.2812471E-01 |GRAD(Rho)| 0.6584173E-15 GRAD(Rho)x -0.4068887E-15 GRAD(Rho)y 0.1338247E-15 GRAD(Rho)z -0.5000458E-15 Laplacian 0.1102575E+00 (-1/4)Del**2(Rho)) -0.2756437E-01 Diamond 0.1566179E-01 Metallicity 0.1625618E+01 Ellipticity -0.2968582E+01 Gb(Abramov) 0.2584444E-01 Vb(Abramov) -0.2412450E-01 Hb(Abramov) 0.1719935E-02 Ex_ueg -0.6316877E-02 Ec_ueg -0.1247289E-02 Delta_ex -0.6956901E-02 Delta_ec 0.1655851E-02 Delta_et -0.1507022E-01 Pxc 0.5064484E+01 Qxc -0.4201406E+01 3,+1 73 3 -1 0.706692 1.709327 2.925506 Rho 0.1776151E+00 |GRAD(Rho)| 0.1839243E-13 GRAD(Rho)x -0.1384572E-13 GRAD(Rho)y 0.1208641E-13 GRAD(Rho)z -0.7041893E-15 Laplacian 0.7497401E+00 (-1/4)Del**2(Rho)) -0.1874350E+00 Diamond 0.1851895E+01 Metallicity 0.5158248E+01 Ellipticity 0.3073054E-01 Gb(Abramov) 0.2860961E+00 Vb(Abramov) -0.3847571E+00 Hb(Abramov) -0.9866104E-01 Ex_ueg -0.7373803E-01 Ec_ueg -0.1023414E-01 Delta_ex -0.8389463E-01 Delta_ec 0.1808809E-01 Delta_et -0.2454928E+00 Pxc 0.7205106E+01 Qxc -0.4638113E+01 3,-1 74 3 -1 1.552597 -1.691999 0.469657 Rho 0.5636972E-01 |GRAD(Rho)| 0.1444813E-15 GRAD(Rho)x 0.7152727E-16 GRAD(Rho)y -0.1208360E-15 GRAD(Rho)z -0.3401981E-16 Laplacian 0.2133454E+00 (-1/4)Del**2(Rho)) -0.5333635E-01 Diamond 0.1248823E+00 Metallicity 0.2676741E+01 Ellipticity 0.3021098E-01 Gb(Abramov) 0.5935217E-01 Vb(Abramov) -0.6536798E-01 Hb(Abramov) -0.6015815E-02 Ex_ueg -0.1596294E-01 Ec_ueg -0.2769880E-02 Delta_ex -0.1801289E-01 Delta_ec 0.6192577E-02 Delta_et -0.6729320E-01 Pxc 0.5763044E+01 Qxc -0.2908788E+01 3,-1 75 3 +1 1.548583 -0.552445 -0.538888 Rho 0.1080828E-01 |GRAD(Rho)| 0.2986183E-15 GRAD(Rho)x -0.8882085E-16 GRAD(Rho)y 0.2669636E-15 GRAD(Rho)z -0.1000711E-15 Laplacian 0.4695698E-01 (-1/4)Del**2(Rho)) -0.1173924E-01 Diamond 0.1743645E-02 Metallicity 0.7753671E+00 Ellipticity -0.1430327E+01 Gb(Abramov) 0.9343200E-02 Vb(Abramov) -0.6947156E-02 Hb(Abramov) 0.2396044E-02 Ex_ueg -0.1764929E-02 Ec_ueg -0.4048384E-03 Delta_ex -0.2283234E-02 Delta_ec 0.6767142E-03 Delta_et -0.4891087E-02 Pxc 0.4359589E+01 Qxc -0.3374000E+01 3,+1 76 3 +1 1.496893 -0.971866 2.193643 Rho 0.1945584E-01 |GRAD(Rho)| 0.6291143E-16 GRAD(Rho)x 0.4432238E-16 GRAD(Rho)y 0.1945915E-16 GRAD(Rho)z 0.4018354E-16 Laplacian 0.6823905E-01 (-1/4)Del**2(Rho)) -0.1705976E-01 Diamond 0.5100031E-02 Metallicity 0.1421227E+01 Ellipticity -0.2042409E+01 Gb(Abramov) 0.1541414E-01 Vb(Abramov) -0.1376852E-01 Hb(Abramov) 0.1645623E-02 Ex_ueg -0.3864722E-02 Ec_ueg -0.8138446E-03 Delta_ex -0.3786003E-02 Delta_ec 0.8268778E-03 Delta_et -0.6985237E-02 Pxc 0.4748722E+01 Qxc -0.4578673E+01 3,+1 77 3 -1 2.736815 -0.471364 -1.771829 Rho 0.1567304E+00 |GRAD(Rho)| 0.5169777E-15 GRAD(Rho)x -0.5629550E-16 GRAD(Rho)y -0.4503505E-15 GRAD(Rho)z 0.2475505E-15 Laplacian 0.6722538E+00 (-1/4)Del**2(Rho)) -0.1680634E+00 Diamond 0.1434906E+01 Metallicity 0.4670197E+01 Ellipticity 0.1619430E-01 Gb(Abramov) 0.2428572E+00 Vb(Abramov) -0.3176510E+00 Hb(Abramov) -0.7479375E-01 Ex_ueg -0.6241026E-01 Ec_ueg -0.8875738E-02 Delta_ex -0.7296826E-01 Delta_ec 0.1685104E-01 Delta_et -0.2256089E+00 Pxc 0.7031557E+01 Qxc -0.4330193E+01 3,-1 78 3 -1 2.236148 -0.722685 3.000116 Rho 0.8845197E-01 |GRAD(Rho)| 0.3890918E-15 GRAD(Rho)x -0.1427200E-15 GRAD(Rho)y -0.2616824E-15 GRAD(Rho)z 0.2500916E-15 Laplacian 0.3524393E+00 (-1/4)Del**2(Rho)) -0.8810984E-01 Diamond 0.3773221E+00 Metallicity 0.3433270E+01 Ellipticity 0.2244144E-01 Gb(Abramov) 0.1091574E+00 Vb(Abramov) -0.1302049E+00 Hb(Abramov) -0.2104754E-01 Ex_ueg -0.2910684E-01 Ec_ueg -0.4630996E-02 Delta_ex -0.3337372E-01 Delta_ec 0.1006948E-01 Delta_et -0.1219406E+00 Pxc 0.6285223E+01 Qxc -0.3314343E+01 3,-1 79 3 +1 2.207387 1.414884 -1.009698 Rho 0.2336923E-01 |GRAD(Rho)| 0.7680504E-12 GRAD(Rho)x -0.1964923E-13 GRAD(Rho)y -0.6019390E-12 GRAD(Rho)z -0.4766391E-12 Laplacian 0.8343297E-01 (-1/4)Del**2(Rho)) -0.2085824E-01 Diamond 0.8420711E-02 Metallicity 0.1577670E+01 Ellipticity -0.2452235E+01 Gb(Abramov) 0.1939007E-01 Vb(Abramov) -0.1792189E-01 Hb(Abramov) 0.1468176E-02 Ex_ueg -0.4934513E-02 Ec_ueg -0.1006963E-02 Delta_ex -0.4915541E-02 Delta_ec 0.1092478E-02 Delta_et -0.9574706E-02 Pxc 0.4900391E+01 Qxc -0.4499442E+01 3,+1 80 3 -1 2.023680 0.583428 2.745911 Rho 0.1097550E+00 |GRAD(Rho)| 0.4740785E-12 GRAD(Rho)x 0.3643421E-12 GRAD(Rho)y -0.2633854E-12 GRAD(Rho)z -0.1504441E-12 Laplacian 0.4554575E+00 (-1/4)Del**2(Rho)) -0.1138644E+00 Diamond 0.6370996E+00 Metallicity 0.3806616E+01 Ellipticity 0.3555059E-01 Gb(Abramov) 0.1481493E+00 Vb(Abramov) -0.1824341E+00 Hb(Abramov) -0.3428487E-01 Ex_ueg -0.3881064E-01 Ec_ueg -0.5919672E-02 Delta_ex -0.4541529E-01 Delta_ec 0.1252988E-01 Delta_et -0.1585927E+00 Pxc 0.6556215E+01 Qxc -0.3624558E+01 3,-1 81 3 -1 -2.989493 3.465233 0.217544 Rho 0.2583512E+00 |GRAD(Rho)| 0.8975204E-15 GRAD(Rho)x 0.4938541E-15 GRAD(Rho)y -0.7248976E-15 GRAD(Rho)z 0.1901962E-15 Laplacian 0.9385357E+00 (-1/4)Del**2(Rho)) -0.2346339E+00 Diamond 0.3605689E+01 Metallicity 0.7694489E+01 Ellipticity 0.6127143E-02 Gb(Abramov) 0.4573206E+00 Vb(Abramov) -0.6800073E+00 Hb(Abramov) -0.2226867E+00 Ex_ueg -0.1215250E+00 Ec_ueg -0.1571689E-01 Delta_ex -0.1155027E+00 Delta_ec 0.2009100E-01 Delta_et -0.2778838E+00 Pxc 0.7732126E+01 Qxc -0.5748979E+01 3,-1 82 3 -1 -2.865842 2.125331 0.911160 Rho 0.1783848E+00 |GRAD(Rho)| 0.2254881E-13 GRAD(Rho)x 0.1053923E-13 GRAD(Rho)y 0.1675401E-13 GRAD(Rho)z -0.1080169E-13 Laplacian 0.6896230E+00 (-1/4)Del**2(Rho)) -0.1724058E+00 Diamond 0.1731491E+01 Metallicity 0.5648474E+01 Ellipticity 0.5302171E-01 Gb(Abramov) 0.2772421E+00 Vb(Abramov) -0.3820784E+00 Hb(Abramov) -0.1048363E+00 Ex_ueg -0.7416441E-01 Ec_ueg -0.1028469E-01 Delta_ex -0.7740360E-01 Delta_ec 0.1689008E-01 Delta_et -0.2301431E+00 Pxc 0.7211150E+01 Qxc -0.4582784E+01 3,-1 83 3 -1 -0.804220 1.838958 3.079151 Rho 0.1640749E+00 |GRAD(Rho)| 0.2927725E-13 GRAD(Rho)x -0.2773915E-13 GRAD(Rho)y 0.9360907E-14 GRAD(Rho)z 0.2654533E-15 Laplacian 0.6329179E+00 (-1/4)Del**2(Rho)) -0.1582295E+00 Diamond 0.1442384E+01 Metallicity 0.5353891E+01 Ellipticity 0.3977565E-01 Gb(Abramov) 0.2466769E+00 Vb(Abramov) -0.3351243E+00 Hb(Abramov) -0.8844741E-01 Ex_ueg -0.6633989E-01 Ec_ueg -0.9350518E-02 Delta_ex -0.6961653E-01 Delta_ec 0.1591942E-01 Delta_et -0.2150027E+00 Pxc 0.7094782E+01 Qxc -0.4373057E+01 3,-1 84 3 -1 0.899096 -2.860735 2.187018 Rho 0.1700228E+00 |GRAD(Rho)| 0.4017223E-14 GRAD(Rho)x -0.1741283E-14 GRAD(Rho)y 0.1826474E-14 GRAD(Rho)z 0.3125701E-14 Laplacian 0.6631478E+00 (-1/4)Del**2(Rho)) -0.1657869E+00 Diamond 0.1574201E+01 Metallicity 0.5422276E+01 Ellipticity 0.4564589E-01 Gb(Abramov) 0.2603484E+00 Vb(Abramov) -0.3549098E+00 Hb(Abramov) -0.9456143E-01 Ex_ueg -0.6956563E-01 Ec_ueg -0.9737354E-02 Delta_ex -0.7356405E-01 Delta_ec 0.1648221E-01 Delta_et -0.2234583E+00 Pxc 0.7144202E+01 Qxc -0.4463239E+01 3,-1 85 3 -1 0.222146 -2.976602 3.544636 Rho 0.2585170E+00 |GRAD(Rho)| 0.1152572E-13 GRAD(Rho)x 0.2160219E-14 GRAD(Rho)y 0.7991654E-14 GRAD(Rho)z -0.8019301E-14 Laplacian 0.9365842E+00 (-1/4)Del**2(Rho)) -0.2341460E+00 Diamond 0.3604215E+01 Metallicity 0.7718771E+01 Ellipticity 0.5245316E-02 Gb(Abramov) 0.4573173E+00 Vb(Abramov) -0.6804886E+00 Hb(Abramov) -0.2231713E+00 Ex_ueg -0.1216290E+00 Ec_ueg -0.1572852E-01 Delta_ex -0.1152977E+00 Delta_ec 0.2007314E-01 Delta_et -0.2777750E+00 Pxc 0.7733022E+01 Qxc -0.5743878E+01 3,-1 86 3 +1 1.029318 -2.060126 1.407991 Rho 0.2875957E-01 |GRAD(Rho)| 0.1541023E-14 GRAD(Rho)x -0.2565814E-15 GRAD(Rho)y -0.6306681E-15 GRAD(Rho)z 0.1382452E-14 Laplacian 0.1149120E+00 (-1/4)Del**2(Rho)) -0.2872799E-01 Diamond 0.1828653E-01 Metallicity 0.1618895E+01 Ellipticity -0.4670184E+01 Gb(Abramov) 0.2690326E-01 Vb(Abramov) -0.2507853E-01 Hb(Abramov) 0.1824732E-02 Ex_ueg -0.6507712E-02 Ec_ueg -0.1279804E-02 Delta_ex -0.7425910E-02 Delta_ec 0.1959380E-02 Delta_et -0.1789033E-01 Pxc 0.5084929E+01 Qxc -0.3789928E+01 3,+1 87 3 -1 0.643966 -1.592662 1.870195 Rho 0.3923666E-01 |GRAD(Rho)| 0.1318681E-16 GRAD(Rho)x -0.1082286E-16 GRAD(Rho)y -0.7256743E-17 GRAD(Rho)z -0.2024197E-17 Laplacian 0.1496528E+00 (-1/4)Del**2(Rho)) -0.3741321E-01 Diamond 0.5254053E-01 Metallicity 0.2086163E+01 Ellipticity 0.6861994E-01 Gb(Abramov) 0.3795048E-01 Vb(Abramov) -0.3848775E-01 Hb(Abramov) -0.5372705E-03 Ex_ueg -0.9847085E-02 Ec_ueg -0.1829182E-02 Delta_ex -0.1147474E-01 Delta_ec 0.4251603E-02 Delta_et -0.4201248E-01 Pxc 0.5383328E+01 Qxc -0.2698921E+01 3,-1 88 3 -1 2.978810 3.470338 0.092011 Rho 0.2588038E+00 |GRAD(Rho)| 0.1083955E-15 GRAD(Rho)x 0.3057450E-16 GRAD(Rho)y 0.1027824E-15 GRAD(Rho)z 0.1582935E-16 Laplacian 0.9369540E+00 (-1/4)Del**2(Rho)) -0.2342385E+00 Diamond 0.3607920E+01 Metallicity 0.7729996E+01 Ellipticity 0.5341712E-02 Gb(Abramov) 0.4579361E+00 Vb(Abramov) -0.6816337E+00 Hb(Abramov) -0.2236976E+00 Ex_ueg -0.1218090E+00 Ec_ueg -0.1574864E-01 Delta_ex -0.1153647E+00 Delta_ec 0.2005239E-01 Delta_et -0.2773839E+00 Pxc 0.7734569E+01 Qxc -0.5753166E+01 3,-1 89 3 -1 1.642309 1.816985 -0.421038 Rho 0.4344601E-01 |GRAD(Rho)| 0.2772717E-12 GRAD(Rho)x 0.1318911E-12 GRAD(Rho)y 0.2361092E-12 GRAD(Rho)z 0.6112918E-13 Laplacian 0.1659377E+00 (-1/4)Del**2(Rho)) -0.4148442E-01 Diamond 0.6715609E-01 Metallicity 0.2229725E+01 Ellipticity 0.5882540E-01 Gb(Abramov) 0.4307276E-01 Vb(Abramov) -0.4466109E-01 Hb(Abramov) -0.1588334E-02 Ex_ueg -0.1128024E-01 Ec_ueg -0.2055932E-02 Delta_ex -0.1306495E-01 Delta_ec 0.4732548E-02 Delta_et -0.4804968E-01 Pxc 0.5486679E+01 Qxc -0.2760660E+01 3,-1 90 3 -1 3.446608 0.164323 -2.964163 Rho 0.2584887E+00 |GRAD(Rho)| 0.5056872E-14 GRAD(Rho)x -0.3744292E-14 GRAD(Rho)y 0.1224444E-14 GRAD(Rho)z 0.3170641E-14 Laplacian 0.9432834E+00 (-1/4)Del**2(Rho)) -0.2358209E+00 Diamond 0.3620454E+01 Metallicity 0.7662554E+01 Ellipticity 0.5780352E-02 Gb(Abramov) 0.4583789E+00 Vb(Abramov) -0.6809369E+00 Hb(Abramov) -0.2225580E+00 Ex_ueg -0.1216113E+00 Ec_ueg -0.1572654E-01 Delta_ex -0.1160753E+00 Delta_ec 0.2013939E-01 Delta_et -0.2783102E+00 Pxc 0.7732869E+01 Qxc -0.5763597E+01 3,-1 91 3 -1 3.500649 0.119537 2.991766 Rho 0.2484992E+00 |GRAD(Rho)| 0.3761308E-14 GRAD(Rho)x 0.2823479E-14 GRAD(Rho)y 0.2318309E-14 GRAD(Rho)z -0.8949005E-15 Laplacian 0.8678829E+00 (-1/4)Del**2(Rho)) -0.2169707E+00 Diamond 0.3228634E+01 Metallicity 0.7798786E+01 Ellipticity 0.5397557E-02 Gb(Abramov) 0.4266652E+00 Vb(Abramov) -0.6363597E+00 Hb(Abramov) -0.2096945E+00 Ex_ueg -0.1153856E+00 Ec_ueg -0.1502862E-01 Delta_ex -0.1059588E+00 Delta_ec 0.1922654E-01 Delta_et -0.2677590E+00 Pxc 0.7677728E+01 Qxc -0.5511070E+01 3,-1 92 3 -1 2.943498 0.699286 1.731102 Rho 0.1623603E+00 |GRAD(Rho)| 0.2499212E-15 GRAD(Rho)x -0.9266202E-16 GRAD(Rho)y -0.2309351E-15 GRAD(Rho)z -0.2331035E-16 Laplacian 0.6867938E+00 (-1/4)Del**2(Rho)) -0.1716985E+00 Diamond 0.1508336E+01 Metallicity 0.4848268E+01 Ellipticity 0.3140003E-01 Gb(Abramov) 0.2532057E+00 Vb(Abramov) -0.3347129E+00 Hb(Abramov) -0.8150721E-01 Ex_ueg -0.6541715E-01 Ec_ueg -0.9239392E-02 Delta_ex -0.7501256E-01 Delta_ec 0.1672513E-01 Delta_et -0.2240638E+00 Pxc 0.7080244E+01 Qxc -0.4485021E+01 3,-1 93 3 -1 -0.387025 -0.362791 -0.395798 Rho 0.2370554E+00 |GRAD(Rho)| 0.2920429E-15 GRAD(Rho)x -0.2789873E-15 GRAD(Rho)y 0.3494469E-16 GRAD(Rho)z -0.7895559E-16 Laplacian 0.1150576E+01 (-1/4)Del**2(Rho)) -0.2876440E+00 Diamond 0.4090381E+01 Metallicity 0.5438104E+01 Ellipticity 0.1508890E-02 Gb(Abramov) 0.4524690E+00 Vb(Abramov) -0.6172939E+00 Hb(Abramov) -0.1648250E+00 Ex_ueg -0.1083556E+00 Ec_ueg -0.1423580E-01 Delta_ex -0.1390048E+00 Delta_ec 0.2629403E-01 Delta_et -0.3674654E+00 Pxc 0.7611490E+01 Qxc -0.5286554E+01 3,-1 94 3 +1 -0.547948 0.568568 -1.833334 Rho 0.6573537E-02 |GRAD(Rho)| 0.7551642E-17 GRAD(Rho)x 0.6694887E-17 GRAD(Rho)y 0.3483647E-17 GRAD(Rho)z 0.2645366E-18 Laplacian 0.2708707E-01 (-1/4)Del**2(Rho)) -0.6771768E-02 Diamond 0.6088420E-03 Metallicity 0.5868354E+00 Ellipticity -0.1477005E+01 Gb(Abramov) 0.5176831E-02 Vb(Abramov) -0.3581894E-02 Hb(Abramov) 0.1594937E-02 Ex_ueg -0.9094606E-03 Ec_ueg -0.2152446E-03 Delta_ex -0.1225322E-02 Delta_ec 0.5030568E-03 Delta_et -0.3101071E-02 Pxc 0.4225243E+01 Qxc -0.2435752E+01 3,+1 95 3 -1 -0.351047 0.365623 0.370191 Rho 0.1833470E+00 |GRAD(Rho)| 0.1009436E-13 GRAD(Rho)x 0.5197899E-14 GRAD(Rho)y -0.6012374E-14 GRAD(Rho)z -0.6223294E-14 Laplacian 0.5494243E+00 (-1/4)Del**2(Rho)) -0.1373561E+00 Diamond 0.1581622E+01 Metallicity 0.7421557E+01 Ellipticity 0.2838968E-02 Gb(Abramov) 0.2614700E+00 Vb(Abramov) -0.3855840E+00 Hb(Abramov) -0.1241139E+00 Ex_ueg -0.7692783E-01 Ec_ueg -0.1061139E-01 Delta_ex -0.6328296E-01 Delta_ec 0.1548167E-01 Delta_et -0.2180088E+00 Pxc 0.7249552E+01 Qxc -0.4087605E+01 3,-1 96 3 -1 -2.933719 0.813787 1.826339 Rho 0.1092881E+00 |GRAD(Rho)| 0.1845708E-15 GRAD(Rho)x -0.1294639E-15 GRAD(Rho)y 0.1199195E-15 GRAD(Rho)z -0.5408136E-16 Laplacian 0.4181665E+00 (-1/4)Del**2(Rho)) -0.1045416E+00 Diamond 0.5827572E+00 Metallicity 0.4116730E+01 Ellipticity 0.1231440E-01 Gb(Abramov) 0.1414227E+00 Vb(Abramov) -0.1783037E+00 Hb(Abramov) -0.3688106E-01 Ex_ueg -0.3859068E-01 Ec_ueg -0.5891050E-02 Delta_ex -0.4166746E-01 Delta_ec 0.1153721E-01 Delta_et -0.1459425E+00 Pxc 0.6550731E+01 Qxc -0.3611571E+01 3,-1 97 3 -1 1.843432 0.638181 -1.545185 Rho 0.4363549E-01 |GRAD(Rho)| 0.2878196E-16 GRAD(Rho)x -0.1943390E-16 GRAD(Rho)y 0.2742693E-17 GRAD(Rho)z 0.2105237E-16 Laplacian 0.1683103E+00 (-1/4)Del**2(Rho)) -0.4207757E-01 Diamond 0.6865534E-01 Metallicity 0.2214296E+01 Ellipticity 0.3895683E-01 Gb(Abramov) 0.4358041E-01 Vb(Abramov) -0.4508325E-01 Hb(Abramov) -0.1502841E-02 Ex_ueg -0.1134588E-01 Ec_ueg -0.2066211E-02 Delta_ex -0.1327323E-01 Delta_ec 0.4812478E-02 Delta_et -0.4891955E-01 Pxc 0.5491152E+01 Qxc -0.2758085E+01 3,-1 98 3 -1 2.742001 1.998969 0.585544 Rho 0.1198729E+00 |GRAD(Rho)| 0.2564676E-15 GRAD(Rho)x -0.9730714E-16 GRAD(Rho)y 0.1872688E-15 GRAD(Rho)z -0.1457303E-15 Laplacian 0.4986042E+00 (-1/4)Del**2(Rho)) -0.1246510E+00 Diamond 0.7852054E+00 Metallicity 0.4027717E+01 Ellipticity 0.3542222E-01 Gb(Abramov) 0.1667772E+00 Vb(Abramov) -0.2089034E+00 Hb(Abramov) -0.4212617E-01 Ex_ueg -0.4365290E-01 Ec_ueg -0.6543873E-02 Delta_ex -0.5089620E-01 Delta_ec 0.1367402E-01 Delta_et -0.1762500E+00 Pxc 0.6670804E+01 Qxc -0.3722109E+01 3,-1 99 3 -1 2.112795 0.864268 -2.846476 Rho 0.1769738E+00 |GRAD(Rho)| 0.1022412E-15 GRAD(Rho)x -0.1149254E-16 GRAD(Rho)y -0.8177595E-16 GRAD(Rho)z -0.6028164E-16 Laplacian 0.6844833E+00 (-1/4)Del**2(Rho)) -0.1711208E+00 Diamond 0.1704809E+01 Metallicity 0.5616060E+01 Ellipticity 0.5413389E-01 Gb(Abramov) 0.2742514E+00 Vb(Abramov) -0.3773819E+00 Hb(Abramov) -0.1031305E+00 Ex_ueg -0.7338324E-01 Ec_ueg -0.1019204E-01 Delta_ex -0.7669409E-01 Delta_ec 0.1683515E-01 Delta_et -0.2292981E+00 Pxc 0.7200053E+01 Qxc -0.4555592E+01 3,-1 100 3 -1 -1.815412 2.742802 -0.442151 Rho 0.1562901E+00 |GRAD(Rho)| 0.3495493E-15 GRAD(Rho)x 0.1897489E-15 GRAD(Rho)y -0.5469122E-16 GRAD(Rho)z -0.2884249E-15 Laplacian 0.6682619E+00 (-1/4)Del**2(Rho)) -0.1670655E+00 Diamond 0.1419823E+01 Metallicity 0.4676120E+01 Ellipticity 0.1664822E-01 Gb(Abramov) 0.2415800E+00 Vb(Abramov) -0.3160946E+00 Hb(Abramov) -0.7451454E-01 Ex_ueg -0.6217661E-01 Ec_ueg -0.8847380E-02 Delta_ex -0.7246802E-01 Delta_ec 0.1673334E-01 Delta_et -0.2238780E+00 Pxc 0.7027686E+01 Qxc -0.4330755E+01 3,-1 101 3 -1 -1.817608 3.196501 1.123092 Rho 0.1989972E+00 |GRAD(Rho)| 0.3471757E-12 GRAD(Rho)x -0.1988496E-12 GRAD(Rho)y -0.1298362E-12 GRAD(Rho)z -0.2532437E-12 Laplacian 0.7454586E+00 (-1/4)Del**2(Rho)) -0.1863646E+00 Diamond 0.2147639E+01 Metallicity 0.6270008E+01 Ellipticity 0.5178015E-01 Gb(Abramov) 0.3189944E+00 Vb(Abramov) -0.4516241E+00 Hb(Abramov) -0.1326298E+00 Ex_ueg -0.8580537E-01 Ec_ueg -0.1165094E-01 Delta_ex -0.8610548E-01 Delta_ec 0.1789501E-01 Delta_et -0.2470257E+00 Pxc 0.7364674E+01 Qxc -0.4811703E+01 3,-1 102 3 -1 -0.983915 0.109054 -2.084394 Rho 0.8395978E-02 |GRAD(Rho)| 0.8383224E-17 GRAD(Rho)x -0.2460352E-17 GRAD(Rho)y 0.2610027E-17 GRAD(Rho)z -0.7577128E-17 Laplacian 0.3587265E-01 (-1/4)Del**2(Rho)) -0.8968162E-02 Diamond 0.2361379E-02 Metallicity 0.6662470E+00 Ellipticity 0.1739832E+00 Gb(Abramov) 0.6974610E-02 Vb(Abramov) -0.4981058E-02 Hb(Abramov) 0.1993552E-02 Ex_ueg -0.1260318E-02 Ec_ueg -0.2958609E-03 Delta_ex -0.2295236E-02 Delta_ec 0.1694500E-02 Delta_et -0.1053691E-01 Pxc 0.4259833E+01 Qxc -0.1354521E+01 3,-1 103 3 -1 1.553272 -2.956418 -0.564658 Rho 0.1676876E+00 |GRAD(Rho)| 0.1438570E-15 GRAD(Rho)x -0.7445758E-16 GRAD(Rho)y 0.6223320E-16 GRAD(Rho)z -0.1061976E-15 Laplacian 0.6671270E+00 (-1/4)Del**2(Rho)) -0.1667817E+00 Diamond 0.1577730E+01 Metallicity 0.5267119E+01 Ellipticity 0.1284584E+00 Gb(Abramov) 0.2575977E+00 Vb(Abramov) -0.3484136E+00 Hb(Abramov) -0.9081595E-01 Ex_ueg -0.6829462E-01 Ec_ueg -0.9585232E-02 Delta_ex -0.7392411E-01 Delta_ec 0.1694914E-01 Delta_et -0.2302321E+00 Pxc 0.7124983E+01 Qxc -0.4361525E+01 3,-1 104 3 +1 2.117396 -0.904791 1.380555 Rho 0.2671663E-01 |GRAD(Rho)| 0.2108149E-16 GRAD(Rho)x 0.1984220E-16 GRAD(Rho)y -0.3017234E-17 GRAD(Rho)z -0.6450780E-17 Laplacian 0.1050165E+00 (-1/4)Del**2(Rho)) -0.2625412E-01 Diamond 0.1384712E-01 Metallicity 0.1566722E+01 Ellipticity -0.2795976E+01 Gb(Abramov) 0.2435823E-01 Vb(Abramov) -0.2246234E-01 Hb(Abramov) 0.1895890E-02 Ex_ueg -0.5898758E-02 Ec_ueg -0.1175526E-02 Delta_ex -0.6529003E-02 Delta_ec 0.1568527E-02 Delta_et -0.1411032E-01 Pxc 0.5017972E+01 Qxc -0.4162505E+01 3,+1 105 3 -1 1.839310 -0.458082 1.639735 Rho 0.3203736E-01 |GRAD(Rho)| 0.6584610E-15 GRAD(Rho)x 0.4791798E-15 GRAD(Rho)y 0.2492875E-15 GRAD(Rho)z 0.3765812E-15 Laplacian 0.1246363E+00 (-1/4)Del**2(Rho)) -0.3115906E-01 Diamond 0.3384591E-01 Metallicity 0.1786748E+01 Ellipticity 0.1528013E+00 Gb(Abramov) 0.3005161E-01 Vb(Abramov) -0.2894416E-01 Hb(Abramov) 0.1107455E-02 Ex_ueg -0.7514972E-02 Ec_ueg -0.1449168E-02 Delta_ex -0.9137644E-02 Delta_ec 0.3633911E-02 Delta_et -0.3399155E-01 Pxc 0.5185716E+01 Qxc -0.2514548E+01 3,-1 106 3 -1 2.971008 2.198096 -0.739919 Rho 0.1026368E+00 |GRAD(Rho)| 0.2131894E-15 GRAD(Rho)x -0.1678447E-15 GRAD(Rho)y 0.9093407E-16 GRAD(Rho)z -0.9491512E-16 Laplacian 0.4121154E+00 (-1/4)Del**2(Rho)) -0.1030288E+00 Diamond 0.5334242E+00 Metallicity 0.3762120E+01 Ellipticity 0.2009871E-01 Gb(Abramov) 0.1332870E+00 Vb(Abramov) -0.1635452E+00 Hb(Abramov) -0.3025819E-01 Ex_ueg -0.3549133E-01 Ec_ueg -0.5485053E-02 Delta_ex -0.4048102E-01 Delta_ec 0.1155920E-01 Delta_et -0.1444969E+00 Pxc 0.6470555E+01 Qxc -0.3502062E+01 3,-1 107 3 -1 0.459297 1.596700 -1.661995 Rho 0.4286586E-01 |GRAD(Rho)| 0.1480853E-15 GRAD(Rho)x -0.3847351E-16 GRAD(Rho)y 0.1557990E-16 GRAD(Rho)z -0.1421489E-15 Laplacian 0.1631107E+00 (-1/4)Del**2(Rho)) -0.4077768E-01 Diamond 0.6711647E-01 Metallicity 0.2218111E+01 Ellipticity 0.2738654E-01 Gb(Abramov) 0.4226003E-01 Vb(Abramov) -0.4374237E-01 Hb(Abramov) -0.1482342E-02 Ex_ueg -0.1107985E-01 Ec_ueg -0.2024496E-02 Delta_ex -0.1292081E-01 Delta_ec 0.4869766E-02 Delta_et -0.4930492E-01 Pxc 0.5472892E+01 Qxc -0.2653271E+01 3,-1 108 3 -1 0.700612 2.833649 -1.991240 Rho 0.1065363E+00 |GRAD(Rho)| 0.3455654E-15 GRAD(Rho)x -0.2365187E-15 GRAD(Rho)y -0.1386898E-15 GRAD(Rho)z -0.2103318E-15 Laplacian 0.4259233E+00 (-1/4)Del**2(Rho)) -0.1064808E+00 Diamond 0.5710808E+00 Metallicity 0.3873565E+01 Ellipticity 0.3193682E-01 Gb(Abramov) 0.1397306E+00 Vb(Abramov) -0.1729804E+00 Hb(Abramov) -0.3324980E-01 Ex_ueg -0.3730053E-01 Ec_ueg -0.5722669E-02 Delta_ex -0.4211594E-01 Delta_ec 0.1169174E-01 Delta_et -0.1470097E+00 Pxc 0.6518031E+01 Qxc -0.3602197E+01 3,-1 109 3 -1 2.819163 -1.985498 0.751060 Rho 0.1081114E+00 |GRAD(Rho)| 0.8542930E-16 GRAD(Rho)x 0.1912939E-16 GRAD(Rho)y 0.8256877E-16 GRAD(Rho)z 0.1070650E-16 Laplacian 0.4279871E+00 (-1/4)Del**2(Rho)) -0.1069968E+00 Diamond 0.5904270E+00 Metallicity 0.3950343E+01 Ellipticity 0.1818209E-01 Gb(Abramov) 0.1417768E+00 Vb(Abramov) -0.1765569E+00 Hb(Abramov) -0.3478006E-01 Ex_ueg -0.3803764E-01 Ec_ueg -0.5818976E-02 Delta_ex -0.4256407E-01 Delta_ec 0.1188411E-01 Delta_et -0.1500876E+00 Pxc 0.6536827E+01 Qxc -0.3581597E+01 3,-1 110 3 -1 3.081053 -0.802186 1.860534 Rho 0.1645028E+00 |GRAD(Rho)| 0.3072897E-13 GRAD(Rho)x -0.3355335E-14 GRAD(Rho)y 0.2534743E-13 GRAD(Rho)z 0.1704462E-13 Laplacian 0.6260390E+00 (-1/4)Del**2(Rho)) -0.1565098E+00 Diamond 0.1414613E+01 Metallicity 0.5436262E+01 Ellipticity 0.5325752E-01 Gb(Abramov) 0.2461445E+00 Vb(Abramov) -0.3357793E+00 Hb(Abramov) -0.8963475E-01 Ex_ueg -0.6657062E-01 Ec_ueg -0.9378273E-02 Delta_ex -0.6875851E-01 Delta_ec 0.1547552E-01 Delta_et -0.2084001E+00 Pxc 0.7098388E+01 Qxc -0.4443050E+01 3,-1 111 3 -1 -1.978545 0.724393 2.880419 Rho 0.1145418E+00 |GRAD(Rho)| 0.3556499E-12 GRAD(Rho)x 0.1915765E-12 GRAD(Rho)y 0.2473782E-12 GRAD(Rho)z 0.1690837E-12 Laplacian 0.4590249E+00 (-1/4)Del**2(Rho)) -0.1147562E+00 Diamond 0.6720001E+00 Metallicity 0.4055552E+01 Ellipticity 0.3443950E-01 Gb(Abramov) 0.1540708E+00 Vb(Abramov) -0.1933853E+00 Hb(Abramov) -0.3931457E-01 Ex_ueg -0.4108376E-01 Ec_ueg -0.6214063E-02 Delta_ex -0.4617809E-01 Delta_ec 0.1240516E-01 Delta_et -0.1581059E+00 Pxc 0.6611416E+01 Qxc -0.3722491E+01 3,-1 112 3 -1 -0.434209 -1.792787 2.839897 Rho 0.1598613E+00 |GRAD(Rho)| 0.1312946E-14 GRAD(Rho)x 0.9825582E-15 GRAD(Rho)y -0.8574684E-15 GRAD(Rho)z 0.1521627E-15 Laplacian 0.6822685E+00 (-1/4)Del**2(Rho)) -0.1705671E+00 Diamond 0.1487526E+01 Metallicity 0.4755872E+01 Ellipticity 0.2073534E-01 Gb(Abramov) 0.2489107E+00 Vb(Abramov) -0.3272542E+00 Hb(Abramov) -0.7834353E-01 Ex_ueg -0.6407809E-01 Ec_ueg -0.9077740E-02 Delta_ex -0.7438445E-01 Delta_ec 0.1695534E-01 Delta_et -0.2274311E+00 Pxc 0.7058816E+01 Qxc -0.4387080E+01 3,-1 113 3 -1 -0.612310 1.595251 -2.959270 Rho 0.1533656E+00 |GRAD(Rho)| 0.3041581E-11 GRAD(Rho)x -0.1750231E-11 GRAD(Rho)y -0.2181358E-11 GRAD(Rho)z -0.1195652E-11 Laplacian 0.5978653E+00 (-1/4)Del**2(Rho)) -0.1494663E+00 Diamond 0.1261185E+01 Metallicity 0.5064732E+01 Ellipticity 0.1530919E+00 Gb(Abramov) 0.2258120E+00 Vb(Abramov) -0.3021577E+00 Hb(Abramov) -0.7634570E-01 Ex_ueg -0.6063020E-01 Ec_ueg -0.8659308E-02 Delta_ex -0.6472009E-01 Delta_ec 0.1537715E-01 Delta_et -0.2060189E+00 Pxc 0.7001737E+01 Qxc -0.4208849E+01 3,-1 114 3 -1 -0.726380 2.504702 -1.833413 Rho 0.1291555E+00 |GRAD(Rho)| 0.1270703E-15 GRAD(Rho)x -0.6849447E-16 GRAD(Rho)y -0.7088649E-16 GRAD(Rho)z -0.8019030E-16 Laplacian 0.5491218E+00 (-1/4)Del**2(Rho)) -0.1372804E+00 Diamond 0.9321442E+00 Metallicity 0.4141264E+01 Ellipticity 0.2924536E-01 Gb(Abramov) 0.1862727E+00 Vb(Abramov) -0.2352650E+00 Hb(Abramov) -0.4899227E-01 Ex_ueg -0.4821725E-01 Ec_ueg -0.7122842E-02 Delta_ex -0.5689141E-01 Delta_ec 0.1450144E-01 Delta_et -0.1888141E+00 Pxc 0.6769383E+01 Qxc -0.3923155E+01 3,-1 115 3 -1 0.596042 2.737744 1.996807 Rho 0.1238513E+00 |GRAD(Rho)| 0.2727706E-15 GRAD(Rho)x 0.3127246E-16 GRAD(Rho)y 0.1131094E-15 GRAD(Rho)z -0.2462359E-15 Laplacian 0.5173905E+00 (-1/4)Del**2(Rho)) -0.1293476E+00 Diamond 0.8481581E+00 Metallicity 0.4098540E+01 Ellipticity 0.3481265E-01 Gb(Abramov) 0.1745878E+00 Vb(Abramov) -0.2198280E+00 Hb(Abramov) -0.4524019E-01 Ex_ueg -0.4559522E-01 Ec_ueg -0.6791294E-02 Delta_ex -0.5323491E-01 Delta_ec 0.1409929E-01 Delta_et -0.1828113E+00 Pxc 0.6713775E+01 Qxc -0.3775716E+01 3,-1 116 3 -1 2.936618 -3.192137 -0.096532 Rho 0.2640877E+00 |GRAD(Rho)| 0.7826361E-14 GRAD(Rho)x 0.5934597E-14 GRAD(Rho)y -0.1677369E-14 GRAD(Rho)z 0.4818601E-14 Laplacian 0.9828966E+00 (-1/4)Del**2(Rho)) -0.2457242E+00 Diamond 0.3882545E+01 Metallicity 0.7621122E+01 Ellipticity 0.1667746E-02 Gb(Abramov) 0.4759317E+00 Vb(Abramov) -0.7061393E+00 Hb(Abramov) -0.2302076E+00 Ex_ueg -0.1251361E+00 Ec_ueg -0.1612010E-01 Delta_ex -0.1216899E+00 Delta_ec 0.2094083E-01 Delta_et -0.2898915E+00 Pxc 0.7762735E+01 Qxc -0.5811130E+01 3,-1 117 3 -1 1.761799 -2.950047 0.862366 Rho 0.1274711E+00 |GRAD(Rho)| 0.1938268E-15 GRAD(Rho)x -0.1456558E-15 GRAD(Rho)y -0.1181171E-15 GRAD(Rho)z -0.4900594E-16 Laplacian 0.4946716E+00 (-1/4)Del**2(Rho)) -0.1236679E+00 Diamond 0.8387951E+00 Metallicity 0.4497615E+01 Ellipticity 0.1681793E-01 Gb(Abramov) 0.1751470E+00 Vb(Abramov) -0.2266262E+00 Hb(Abramov) -0.5147914E-01 Ex_ueg -0.4738061E-01 Ec_ueg -0.7017347E-02 Delta_ex -0.5123988E-01 Delta_ec 0.1337441E-01 Delta_et -0.1742494E+00 Pxc 0.6751926E+01 Qxc -0.3831189E+01 3,-1 118 3 -1 3.191273 1.093157 -1.807055 Rho 0.1978955E+00 |GRAD(Rho)| 0.6004174E-15 GRAD(Rho)x -0.1277461E-15 GRAD(Rho)y -0.2636780E-15 GRAD(Rho)z -0.5240762E-15 Laplacian 0.7388991E+00 (-1/4)Del**2(Rho)) -0.1847248E+00 Diamond 0.2116794E+01 Metallicity 0.6267409E+01 Ellipticity 0.5216096E-01 Gb(Abramov) 0.3161075E+00 Vb(Abramov) -0.4474902E+00 Hb(Abramov) -0.1313827E+00 Ex_ueg -0.8517256E-01 Ec_ueg -0.1157731E-01 Delta_ex -0.8524275E-01 Delta_ec 0.1779126E-01 Delta_et -0.2455601E+00 Pxc 0.7356854E+01 Qxc -0.4791270E+01 3,-1 119 3 -1 -3.814052 -1.473746 1.098073 Rho 0.3285735E+00 |GRAD(Rho)| 0.3256566E-12 GRAD(Rho)x 0.1234156E-12 GRAD(Rho)y 0.2804713E-12 GRAD(Rho)z 0.1102572E-12 Laplacian -0.1763479E+01 (-1/4)Del**2(Rho)) 0.4408698E+00 Diamond 0.6246588E+01 Metallicity -0.6113600E+01 Ellipticity 0.5758976E-02 Gb(Abramov) 0.1553038E+00 Vb(Abramov) -0.7514774E+00 Hb(Abramov) -0.5961736E+00 Ex_ueg -0.1674538E+00 Ec_ueg -0.2077754E-01 Delta_ex 0.1778467E+00 Delta_ec 0.6080739E-01 Delta_et -0.1461852E+01 Pxc 0.8059368E+01 Qxc 0.2924755E+01 3,-1 120 3 -1 0.347863 -0.375137 0.362739 Rho 0.1817415E+00 |GRAD(Rho)| 0.8538977E-13 GRAD(Rho)x -0.4962801E-13 GRAD(Rho)y 0.4571031E-13 GRAD(Rho)z -0.5233585E-13 Laplacian 0.5345255E+00 (-1/4)Del**2(Rho)) -0.1336314E+00 Diamond 0.1521780E+01 Metallicity 0.7517412E+01 Ellipticity 0.1231412E-01 Gb(Abramov) 0.2565146E+00 Vb(Abramov) -0.3793978E+00 Hb(Abramov) -0.1228832E+00 Ex_ueg -0.7603098E-01 Ec_ueg -0.1050553E-01 Delta_ex -0.6142861E-01 Delta_ec 0.1508360E-01 Delta_et -0.2121037E+00 Pxc 0.7237232E+01 Qxc -0.4072544E+01 3,-1 121 3 -1 1.125620 -1.813221 3.258915 Rho 0.2046085E+00 |GRAD(Rho)| 0.1205011E-14 GRAD(Rho)x -0.9763783E-15 GRAD(Rho)y -0.4261999E-15 GRAD(Rho)z -0.5631075E-15 Laplacian 0.7623172E+00 (-1/4)Del**2(Rho)) -0.1905793E+00 Diamond 0.2267280E+01 Metallicity 0.6422195E+01 Ellipticity 0.5487748E-01 Gb(Abramov) 0.3310424E+00 Vb(Abramov) -0.4715056E+00 Hb(Abramov) -0.1404631E+00 Ex_ueg -0.8904644E-01 Ec_ueg -0.1202701E-01 Delta_ex -0.8865473E-01 Delta_ec 0.1812022E-01 Delta_et -0.2505969E+00 Pxc 0.7403872E+01 Qxc -0.4892585E+01 3,-1 122 3 -1 1.826691 3.061724 -0.821753 Rho 0.1705490E+00 |GRAD(Rho)| 0.1789165E-15 GRAD(Rho)x -0.1723339E-15 GRAD(Rho)y -0.3958693E-16 GRAD(Rho)z 0.2729479E-16 Laplacian 0.6567014E+00 (-1/4)Del**2(Rho)) -0.1641754E+00 Diamond 0.1564177E+01 Metallicity 0.5503775E+01 Ellipticity 0.4451327E-01 Gb(Abramov) 0.2600476E+00 Vb(Abramov) -0.3559199E+00 Hb(Abramov) -0.9587226E-01 Ex_ueg -0.6985285E-01 Ec_ueg -0.9771678E-02 Delta_ex -0.7290077E-01 Delta_ec 0.1630128E-01 Delta_et -0.2210655E+00 Pxc 0.7148501E+01 Qxc -0.4472088E+01 3,-1 123 3 -1 1.712024 2.918805 0.691186 Rho 0.1715918E+00 |GRAD(Rho)| 0.2149884E-13 GRAD(Rho)x -0.6628351E-14 GRAD(Rho)y -0.1642722E-13 GRAD(Rho)z 0.1218242E-13 Laplacian 0.7280817E+00 (-1/4)Del**2(Rho)) -0.1820204E+00 Diamond 0.1731296E+01 Metallicity 0.5014880E+01 Ellipticity 0.2620668E-01 Gb(Abramov) 0.2734820E+00 Vb(Abramov) -0.3649436E+00 Hb(Abramov) -0.9146161E-01 Ex_ueg -0.7042286E-01 Ec_ueg -0.9839740E-02 Delta_ex -0.8081754E-01 Delta_ec 0.1781231E-01 Delta_et -0.2410884E+00 Pxc 0.7156984E+01 Qxc -0.4537174E+01 3,-1 124 3 -1 2.485200 -1.838387 -0.673664 Rho 0.1382618E+00 |GRAD(Rho)| 0.3103737E-15 GRAD(Rho)x -0.2354074E-16 GRAD(Rho)y 0.3076830E-15 GRAD(Rho)z 0.3329856E-16 Laplacian 0.5894879E+00 (-1/4)Del**2(Rho)) -0.1473720E+00 Diamond 0.1100568E+01 Metallicity 0.4321572E+01 Ellipticity 0.3061022E-01 Gb(Abramov) 0.2043944E+00 Vb(Abramov) -0.2614169E+00 Hb(Abramov) -0.5702245E-01 Ex_ueg -0.5280251E-01 Ec_ueg -0.7696386E-02 Delta_ex -0.6224953E-01 Delta_ec 0.1560310E-01 Delta_et -0.2059562E+00 Pxc 0.6860688E+01 Qxc -0.3989561E+01 3,-1 125 3 -1 -0.159747 2.966364 -3.182232 Rho 0.2546857E+00 |GRAD(Rho)| 0.8595821E-10 GRAD(Rho)x -0.1163400E-10 GRAD(Rho)y 0.6200248E-10 GRAD(Rho)z -0.5838797E-10 Laplacian 0.9216368E+00 (-1/4)Del**2(Rho)) -0.2304092E+00 Diamond 0.3537061E+01 Metallicity 0.7651167E+01 Ellipticity 0.3220957E-02 Gb(Abramov) 0.4474227E+00 Vb(Abramov) -0.6644362E+00 Hb(Abramov) -0.2170135E+00 Ex_ueg -0.1192316E+00 Ec_ueg -0.1546020E-01 Delta_ex -0.1132756E+00 Delta_ec 0.2031424E-01 Delta_et -0.2833197E+00 Pxc 0.7712162E+01 Qxc -0.5576169E+01 3,-1 126 3 -1 0.129413 2.983369 3.473282 Rho 0.2588862E+00 |GRAD(Rho)| 0.1202776E-14 GRAD(Rho)x -0.2416416E-15 GRAD(Rho)y 0.8218252E-16 GRAD(Rho)z 0.1175384E-14 Laplacian 0.9343554E+00 (-1/4)Del**2(Rho)) -0.2335889E+00 Diamond 0.3603167E+01 Metallicity 0.7755608E+01 Ellipticity 0.3664453E-02 Gb(Abramov) 0.4576632E+00 Vb(Abramov) -0.6817375E+00 Hb(Abramov) -0.2240743E+00 Ex_ueg -0.1218607E+00 Ec_ueg -0.1575442E-01 Delta_ex -0.1150731E+00 Delta_ec 0.2002808E-01 Delta_et -0.2772114E+00 Pxc 0.7735014E+01 Qxc -0.5745588E+01 3,-1 127 3 -1 1.008293 -3.914678 -1.444165 Rho 0.3292591E+00 |GRAD(Rho)| 0.1027193E-14 GRAD(Rho)x -0.7401819E-16 GRAD(Rho)y 0.1024390E-14 GRAD(Rho)z -0.1649851E-16 Laplacian -0.1801224E+01 (-1/4)Del**2(Rho)) 0.4503060E+00 Diamond 0.6386052E+01 Metallicity -0.6006319E+01 Ellipticity 0.4542619E-02 Gb(Abramov) 0.1505762E+00 Vb(Abramov) -0.7514584E+00 Hb(Abramov) -0.6008822E+00 Ex_ueg -0.1679199E+00 Ec_ueg -0.2082830E-01 Delta_ex 0.1818369E+00 Delta_ec 0.6204573E-01 Delta_et -0.1493137E+01 Pxc 0.8062101E+01 Qxc 0.2930691E+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 87 112 121 84 85 116 107 113 114 125 71 108 54 126 73 115 83 59 74 124 103 109 117 88 89 98 123 106 122 81 55 100 82 101 48 46 45 96 111 47 105 91 92 80 110 78 97 77 90 118 99 120 50 102 63 93 66 95 119 52 127 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 2.482992 1.881523 1.802124 1.872181 1.715567 1.707256 2.435982 1.894867 1.941959 1.693578 2.020071 2.039042 2.459678 1.715650 1.843799 1.986951 1.889643 2.074809 2.335791 1.938885 1.879948 2.055700 1.987186 1.715732 2.440733 2.000452 1.856346 2.068865 1.874652 1.715799 2.472744 1.890184 1.854286 1.812482 2.419657 1.897601 1.950239 2.026777 2.008914 1.695052 2.556896 1.704290 1.852906 2.012432 1.863661 2.106656 2.438523 1.888982 1.715566 1.815004 1.857329 1.605621 2.953975 2.948329 3.012342 1.482799 1.605886 1.601416 0.983998 0.983947 0.981194 2.484199 1.881723 1.802466 1.872664 1.715580 1.707293 2.437224 1.895893 1.942272 1.693602 2.021170 2.040011 2.460710 1.715654 1.844296 1.987244 1.890186 2.075819 2.337152 1.939117 1.881228 2.056489 1.988137 1.715741 2.441802 2.000777 1.856804 2.069873 1.875210 1.715812 2.473947 1.890373 1.854764 1.812845 2.420969 1.898538 1.950557 2.027857 2.009923 1.695073 2.557713 1.704301 1.853494 2.012972 1.864410 2.107918 2.439763 1.889175 1.715571 1.815378 1.857821 1.605653 2.960076 2.953871 3.020603 1.482798 1.605998 1.601501 0.984297 0.984240 0.981452 29 23 23 23 22 21 27 23 23 20 24 25 29 21 23 23 23 26 27 23 26 27 23 26 28 27 22 25 23 21 29 23 22 26 29 23 23 24 23 23 29 21 23 25 23 25 27 27 20 23 22 21 33 33 33 18 21 21 20 21 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O Mo W W W W O O Mo Mo W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.5755 -0.6602 2.4263 2.5256 2.5571 2.5209 2.5701 -0.6911 -0.6975 2.4205 2.3883 2.5796 -1.0802 -0.8103 -1.0827 -1.0785 -0.6239 -0.9839 -0.6116 -0.8950 -0.6915 -0.9128 -0.6201 -0.9476 -0.9494 -0.5753 -0.9358 -0.6568 -0.8932 -0.6955 -0.8987 -0.9057 -0.8726 -0.9060 -0.9091 2.1266 -0.5815 -0.8995 -0.9427 -0.9084 -0.6981 0.3060 0.3048 0.3141 2.0580 1.9868 1.9843 2.0865 2.1059 2.0908 2.0648 1.9825 1.9831 1.9829 1.9605 2.0646 1.8960 1.9234 1.8950 1.8953 1.8946 1.9310 1.9950 1.9461 1.9823 1.9420 1.8940 1.9345 1.9346 2.0009 1.9401 1.8861 1.9565 1.9830 1.9601 1.9525 1.9601 1.9523 1.9521 2.5511 1.9997 1.9601 1.9518 1.9522 1.9830 0.5969 0.5974 0.5896 6.0763 4.6308 6.0570 6.0826 6.0986 6.0827 6.0755 4.6682 4.6737 6.0569 6.0534 6.0723 5.1469 4.8424 5.1501 5.1460 4.6967 5.0241 4.5781 4.9186 4.6688 4.9395 4.6939 4.9860 4.9879 4.5329 4.9627 4.7375 4.9057 4.6718 4.8987 4.9189 4.8742 4.9195 4.9256 7.4981 4.5409 4.8997 4.9547 4.9249 4.6744 0.0971 0.0978 0.0963 3.2632 0.0426 3.5324 3.2768 3.2098 3.2771 3.2625 0.0405 0.0407 3.5397 3.5979 3.2563 0.0374 0.0445 0.0376 0.0372 0.0326 0.0289 0.0385 0.0303 0.0405 0.0313 0.0322 0.0271 0.0269 0.0414 0.0330 0.0332 0.0310 0.0408 0.0398 0.0343 0.0383 0.0343 0.0313 0.8243 0.0410 0.0397 0.0362 0.0313 0.0407 0.0000 0.0000 0.0000 14.0271 0.0000 0.0000 14.0285 14.0287 14.0285 14.0271 0.0000 0.0000 0.0000 0.0000 14.0272 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 W O Mo W W W W O O Mo Mo W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.494599 -0.668870 3.195834 2.522786 2.558571 2.523023 2.495386 -0.706396 -0.711121 3.198469 3.177355 2.499420 -1.077435 -0.882557 -1.091680 -1.090223 -0.612924 -0.934360 -0.872971 -1.045764 -0.707196 -1.003920 -0.608885 -1.047253 -1.050438 -0.825595 -0.906550 -0.498645 -1.030152 -0.709485 -0.852895 -0.977823 -0.929526 -0.979002 -0.993112 1.971272 -0.832537 -0.854222 -0.886477 -0.986109 -0.711730 0.147769 0.144642 0.156729 1.980887 -0.525908 2.347781 1.970700 1.978853 1.972675 1.983554 -0.563144 -0.563948 2.349415 2.379416 1.976955 -0.848229 -0.776335 -0.860480 -0.863358 -0.731826 -0.675858 -0.605509 -0.796560 -0.564580 -0.776860 -0.726475 -0.781373 -0.777725 -0.550724 -0.680871 -0.664406 -0.813804 -0.564994 -0.691121 -0.768580 -0.762548 -0.769536 -0.787694 1.559585 -0.558479 -0.694651 -0.693102 -0.788399 -0.565071 0.430572 0.428317 0.433439 2.093383 -0.523530 2.554320 2.052705 2.126781 2.055963 2.089770 -0.530378 -0.555117 2.546350 2.446898 2.082179 -0.878776 -0.796820 -0.891380 -0.896080 -0.653490 -0.797603 -0.571838 -0.866156 -0.532850 -0.841158 -0.639714 -0.928820 -0.928428 -0.560483 -0.754530 -0.659582 -0.873257 -0.555705 -0.719915 -0.849830 -0.788861 -0.858207 -0.852355 1.559612 -0.565621 -0.728220 -0.762995 -0.854120 -0.555578 0.367030 0.368952 0.427453 -8.68156616 -7.66527845 -8.11769512 14.14295085 -0.36887058 0.71909130 -0.29143074 -2.80662285 -5.08098636 3.17549343 -310.0322 305.5287 -63.9014 -278.6872 -1.8027 -348.8948 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 Apr06-2024 10:40:55 Nodes: 1 Procs: 1 0 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Apr06-2024 10:40:56 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Apr06-2024 10:40:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr06-2024 10:40:58 Nodes: 1 Procs: 1 Apr06-2024 10:40:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr06-2024 10:40:59 Nodes: 1 Procs: 1 Apr06-2024 10:41:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr06-2024 10:41:02 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -12.11128293 -12.57992091 -12.24107748 -12.73997556 -12.78360479 -12.79278724 -12.80107735 -12.81017986 -12.81311319 -12.81532816 -12.81744004 -12.81845522 -12.81910504 -12.81943127 -12.81978224 -12.81997950 -12.82021397 -12.82049596 -12.82085004 -12.82107989 -12.82118557 -12.82130069 -12.82135059 -12.82143524 -12.82149402 -12.82153512 -12.82158644 -12.82158747 -12.82160381 -12.82161076 -12.82161887 -12.82163286 -12.82163912 -12.82164167 -12.82164520 -12.82164722 GEOMETRY CONVERGED