ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 02:23:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 Nov01-2023 02:23:26 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 02:23:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.01 0.60 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 Nov01-2023 02:23:26 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 0 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 02:23:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 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 Nov01-2023 02:23:26 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 0 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 02:23:29 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.26 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 Nov01-2023 02:23:26 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 0 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov01-2023 02:23:29 Nodes: 1 Procs: 1 Nov01-2023 02:23:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 02:23:31 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2181.5151609999994 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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 Nov01-2023 02:23:29 1 1 Tungsten TZP 4d t21.O ADF 2019 Nov01-2023 02:23:28 1 1 Oxygen TZP 1s t21.P ADF 2019 Nov01-2023 02:23:27 1 1 Phosphorus TZP 1s t21.H ADF 2019 Nov01-2023 02:23:27 1 1 Hydrogen TZP 1 1 -13.00031957 0.02324941 0.00100000 F 0.00764523 0.00066667 F 0.02324941 0.00764523 0.01199352 0.01000000 F 0.00459654 0.00666667 T Cartesian 2181.5151609999994 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Rho 0.3195267E+03 3,-3 37 3 -3 -1.366867 3.551171 1.732330 Rho 0.3190795E+03 3,-3 38 3 -3 1.327112 -3.330900 1.584790 Rho 0.3189950E+03 3,-3 39 3 -3 1.367033 3.341074 -1.492633 Rho 0.3190104E+03 3,-3 40 3 -3 0.045537 -3.506779 4.076939 Rho 0.3194747E+03 3,-3 41 3 -3 -0.051583 -0.053370 -0.028189 Rho 0.2439641E+04 3,-3 42 3 -3 -1.621495 1.072394 -4.035271 Rho 0.4483730E+00 3,-3 43 3 -3 -4.054057 -1.607754 1.142835 Rho 0.4483995E+00 3,-3 44 3 -3 1.082137 -4.068869 -1.570906 Rho 0.4484605E+00 3,-3 45 3 -1 -2.937644 0.832496 1.811786 Rho 0.1241412E+00 |GRAD(Rho)| 0.8075535E-13 GRAD(Rho)x 0.3115618E-13 GRAD(Rho)y -0.2819255E-13 GRAD(Rho)z 0.6896303E-13 Laplacian 0.4804743E+00 (-1/4)Del**2(Rho)) -0.1201186E+00 Diamond 0.7887517E+00 Metallicity 0.4430670E+01 Ellipticity 0.1373121E-01 Gb(Abramov) 0.1687800E+00 Vb(Abramov) -0.2174415E+00 Hb(Abramov) -0.4866144E-01 Ex_ueg -0.4573755E-01 Ec_ueg -0.6809362E-02 Delta_ex -0.4944991E-01 Delta_ec 0.1306085E-01 Delta_et -0.1693731E+00 Pxc 0.6716863E+01 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0.3774659E-03 Delta_et -0.1969151E-02 Pxc 0.4513153E+01 Qxc -0.1857271E+01 3,+1 48 3 +1 1.740991 0.563137 0.546860 Rho 0.7959801E-02 |GRAD(Rho)| 0.2019937E-16 GRAD(Rho)x -0.1643017E-16 GRAD(Rho)y -0.4487521E-17 GRAD(Rho)z -0.1085939E-16 Laplacian 0.3291972E-01 (-1/4)Del**2(Rho)) -0.8229930E-02 Diamond 0.8000611E-03 Metallicity 0.6642436E+00 Ellipticity -0.1365730E+01 Gb(Abramov) 0.6397733E-02 Vb(Abramov) -0.4565536E-02 Hb(Abramov) 0.1832197E-02 Ex_ueg -0.1173784E-02 Ec_ueg -0.2764275E-03 Delta_ex -0.1478432E-02 Delta_ec 0.4696495E-03 Delta_et -0.3141326E-02 Pxc 0.4246262E+01 Qxc -0.3147948E+01 3,+1 49 3 +1 2.692629 -0.009914 0.009453 Rho 0.3969128E-02 |GRAD(Rho)| 0.3512605E-17 GRAD(Rho)x -0.1612514E-18 GRAD(Rho)y -0.1001605E-17 GRAD(Rho)z -0.3362912E-17 Laplacian 0.1633957E-01 (-1/4)Del**2(Rho)) -0.4084892E-02 Diamond 0.2173816E-03 Metallicity 0.4196280E+00 Ellipticity -0.1205662E+01 Gb(Abramov) 0.3008950E-02 Vb(Abramov) -0.1933009E-02 Hb(Abramov) 0.1075941E-02 Ex_ueg -0.4641359E-03 Ec_ueg -0.1028235E-03 Delta_ex -0.6992195E-03 Delta_ec 0.3745729E-03 Delta_et -0.1955314E-02 Pxc 0.4513908E+01 Qxc -0.1866711E+01 3,+1 50 3 +3 0.001038 2.588187 0.017764 Rho 0.3956205E-02 |GRAD(Rho)| 0.1999204E-15 GRAD(Rho)x 0.5242708E-17 GRAD(Rho)y -0.1998456E-15 GRAD(Rho)z 0.1552087E-17 Laplacian 0.1630413E-01 (-1/4)Del**2(Rho)) -0.4076033E-02 Diamond 0.1855022E-03 Metallicity 0.4182605E+00 Ellipticity -0.7994717E+00 Gb(Abramov) 0.3001496E-02 Vb(Abramov) -0.1926959E-02 Hb(Abramov) 0.1074537E-02 Ex_ueg -0.4621221E-03 Ec_ueg -0.1022743E-03 Delta_ex -0.6585858E-03 Delta_ec 0.3047607E-03 Delta_et -0.1628431E-02 Pxc 0.4518456E+01 Qxc -0.2160993E+01 3,+3 51 3 -1 -1.581086 1.834228 0.663595 Rho 0.3914996E-01 |GRAD(Rho)| 0.6722460E-16 GRAD(Rho)x 0.4877067E-16 GRAD(Rho)y 0.3148909E-16 GRAD(Rho)z 0.3389699E-16 Laplacian 0.1487020E+00 (-1/4)Del**2(Rho)) -0.3717549E-01 Diamond 0.5182580E-01 Metallicity 0.2091777E+01 Ellipticity 0.6364100E-01 Gb(Abramov) 0.3774414E-01 Vb(Abramov) -0.3831278E-01 Hb(Abramov) -0.5686410E-03 Ex_ueg -0.9818087E-02 Ec_ueg -0.1824545E-02 Delta_ex -0.1138215E-01 Delta_ec 0.4200767E-02 Delta_et -0.4148310E-01 Pxc 0.5381114E+01 Qxc -0.2709542E+01 3,-1 52 3 -1 -0.447614 -1.792186 2.799577 Rho 0.1590804E+00 |GRAD(Rho)| 0.4847559E-12 GRAD(Rho)x 0.3977490E-12 GRAD(Rho)y -0.2723346E-12 GRAD(Rho)z 0.5116508E-13 Laplacian 0.6847209E+00 (-1/4)Del**2(Rho)) -0.1711802E+00 Diamond 0.1483980E+01 Metallicity 0.4700318E+01 Ellipticity 0.1823134E-01 Gb(Abramov) 0.2482204E+00 Vb(Abramov) -0.3252606E+00 Hb(Abramov) -0.7704017E-01 Ex_ueg -0.6366106E-01 Ec_ueg -0.9027299E-02 Delta_ex -0.7455991E-01 Delta_ec 0.1703515E-01 Delta_et -0.2283537E+00 Pxc 0.7052060E+01 Qxc -0.4376828E+01 3,-1 53 3 +1 -1.828095 -0.581150 0.514961 Rho 0.6862878E-02 |GRAD(Rho)| 0.8778141E-15 GRAD(Rho)x 0.4672303E-15 GRAD(Rho)y 0.7189247E-15 GRAD(Rho)z 0.1881509E-15 Laplacian 0.2910350E-01 (-1/4)Del**2(Rho)) -0.7275875E-02 Diamond 0.7468012E-03 Metallicity 0.5868292E+00 Ellipticity -0.1570169E+01 Gb(Abramov) 0.5562200E-02 Vb(Abramov) -0.3848524E-02 Hb(Abramov) 0.1713676E-02 Ex_ueg -0.9632229E-03 Ec_ueg -0.2279404E-03 Delta_ex -0.1362328E-02 Delta_ec 0.5984895E-03 Delta_et -0.3695795E-02 Pxc 0.4225767E+01 Qxc -0.2276277E+01 3,+1 54 3 +1 0.571692 0.538037 1.757193 Rho 0.7956303E-02 |GRAD(Rho)| 0.2988300E-16 GRAD(Rho)x -0.7254580E-17 GRAD(Rho)y 0.2539074E-16 GRAD(Rho)z 0.1398838E-16 Laplacian 0.3289505E-01 (-1/4)Del**2(Rho)) -0.8223762E-02 Diamond 0.7987234E-03 Metallicity 0.6642549E+00 Ellipticity -0.1365558E+01 Gb(Abramov) 0.6392954E-02 Vb(Abramov) -0.4562145E-02 Hb(Abramov) 0.1830808E-02 Ex_ueg -0.1173096E-02 Ec_ueg -0.2762720E-03 Delta_ex -0.1477032E-02 Delta_ec 0.4690657E-03 Delta_et -0.3137253E-02 Pxc 0.4246162E+01 Qxc -0.3148880E+01 3,+1 55 3 -1 0.443424 1.577361 -1.661391 Rho 0.5208311E-01 |GRAD(Rho)| 0.2440040E-15 GRAD(Rho)x 0.1022578E-15 GRAD(Rho)y 0.2156249E-15 GRAD(Rho)z -0.5086433E-16 Laplacian 0.1964504E+00 (-1/4)Del**2(Rho)) -0.4911261E-01 Diamond 0.1032160E+00 Metallicity 0.2547935E+01 Ellipticity 0.2793222E-01 Gb(Abramov) 0.5359769E-01 Vb(Abramov) -0.5808278E-01 Hb(Abramov) -0.4485085E-02 Ex_ueg -0.1436528E-01 Ec_ueg -0.2530340E-02 Delta_ex -0.1625385E-01 Delta_ec 0.5702083E-02 Delta_et -0.6072155E-01 Pxc 0.5677215E+01 Qxc -0.2850511E+01 3,-1 56 3 +1 -0.587079 0.472738 -1.805942 Rho 0.6885974E-02 |GRAD(Rho)| 0.1010162E-16 GRAD(Rho)x 0.3739980E-17 GRAD(Rho)y -0.2038978E-17 GRAD(Rho)z 0.9159579E-17 Laplacian 0.2923267E-01 (-1/4)Del**2(Rho)) -0.7308167E-02 Diamond 0.7523202E-03 Metallicity 0.5875169E+00 Ellipticity -0.1567722E+01 Gb(Abramov) 0.5587724E-02 Vb(Abramov) -0.3867280E-02 Hb(Abramov) 0.1720444E-02 Ex_ueg -0.9675474E-03 Ec_ueg -0.2289555E-03 Delta_ex -0.1368691E-02 Delta_ec 0.5998340E-03 Delta_et -0.3708375E-02 Pxc 0.4225919E+01 Qxc -0.2281784E+01 3,+1 57 3 +1 -0.574754 1.556024 -0.518203 Rho 0.1031903E-01 |GRAD(Rho)| 0.4114007E-15 GRAD(Rho)x 0.2216858E-15 GRAD(Rho)y -0.2764811E-16 GRAD(Rho)z -0.3454585E-15 Laplacian 0.4467004E-01 (-1/4)Del**2(Rho)) -0.1116751E-01 Diamond 0.1577081E-02 Metallicity 0.7545042E+00 Ellipticity -0.1429520E+01 Gb(Abramov) 0.8849328E-02 Vb(Abramov) -0.6531147E-02 Hb(Abramov) 0.2318181E-02 Ex_ueg -0.1659218E-02 Ec_ueg -0.3825365E-03 Delta_ex -0.2153454E-02 Delta_ec 0.6564347E-03 Delta_et -0.4679356E-02 Pxc 0.4337413E+01 Qxc -0.3280531E+01 3,+1 58 3 +1 -0.001544 2.690611 0.006428 Rho 0.3959150E-02 |GRAD(Rho)| 0.1085135E-15 GRAD(Rho)x 0.1072388E-15 GRAD(Rho)y -0.8063737E-17 GRAD(Rho)z -0.1449083E-16 Laplacian 0.1629635E-01 (-1/4)Del**2(Rho)) -0.4074087E-02 Diamond 0.2157107E-03 Metallicity 0.4189794E+00 Ellipticity -0.1199162E+01 Gb(Abramov) 0.3000551E-02 Vb(Abramov) -0.1927015E-02 Hb(Abramov) 0.1073536E-02 Ex_ueg -0.4625808E-03 Ec_ueg -0.1023995E-03 Delta_ex -0.6965464E-03 Delta_ec 0.3727602E-03 Delta_et -0.1944890E-02 Pxc 0.4517414E+01 Qxc -0.1868618E+01 3,+1 59 3 +1 0.536842 1.739601 0.578146 Rho 0.7948789E-02 |GRAD(Rho)| 0.8557268E-14 GRAD(Rho)x -0.4608064E-15 GRAD(Rho)y 0.5394568E-14 GRAD(Rho)z 0.6626699E-14 Laplacian 0.3284827E-01 (-1/4)Del**2(Rho)) -0.8212068E-02 Diamond 0.7963704E-03 Metallicity 0.6641541E+00 Ellipticity -0.1365460E+01 Gb(Abramov) 0.6383725E-02 Vb(Abramov) -0.4555382E-02 Hb(Abramov) 0.1828343E-02 Ex_ueg -0.1171619E-02 Ec_ueg -0.2759380E-03 Delta_ex -0.1474486E-02 Delta_ec 0.4682269E-03 Delta_et -0.3131017E-02 Pxc 0.4245950E+01 Qxc -0.3149083E+01 3,+1 60 3 -1 -0.433156 1.627075 1.834969 Rho 0.3856616E-01 |GRAD(Rho)| 0.4514196E-14 GRAD(Rho)x 0.1597521E-14 GRAD(Rho)y 0.2645580E-14 GRAD(Rho)z 0.3290410E-14 Laplacian 0.1447235E+00 (-1/4)Del**2(Rho)) -0.3618088E-01 Diamond 0.4916898E-01 Metallicity 0.2096129E+01 Ellipticity 0.9252851E-01 Gb(Abramov) 0.3676056E-01 Vb(Abramov) -0.3734023E-01 Hb(Abramov) -0.5796717E-03 Ex_ueg -0.9623364E-02 Ec_ueg -0.1793359E-02 Delta_ex -0.1102089E-01 Delta_ec 0.4061649E-02 Delta_et -0.3994612E-01 Pxc 0.5366111E+01 Qxc -0.2713404E+01 3,-1 61 3 +3 0.016524 0.008828 2.606007 Rho 0.3967151E-02 |GRAD(Rho)| 0.8632249E-17 GRAD(Rho)x 0.7938509E-18 GRAD(Rho)y 0.5325721E-17 GRAD(Rho)z -0.6747016E-17 Laplacian 0.1635015E-01 (-1/4)Del**2(Rho)) -0.4087537E-02 Diamond 0.1847515E-03 Metallicity 0.4190084E+00 Ellipticity -0.7753990E+00 Gb(Abramov) 0.3010477E-02 Vb(Abramov) -0.1933416E-02 Hb(Abramov) 0.1077060E-02 Ex_ueg -0.4638277E-03 Ec_ueg -0.1027395E-03 Delta_ex -0.6583568E-03 Delta_ec 0.3011793E-03 Delta_et -0.1613636E-02 Pxc 0.4514599E+01 Qxc -0.2185930E+01 3,+3 62 3 -1 -0.604884 1.582903 -2.919301 Rho 0.1664875E+00 |GRAD(Rho)| 0.3762525E-12 GRAD(Rho)x 0.2430028E-12 GRAD(Rho)y 0.2467830E-12 GRAD(Rho)z 0.1470160E-12 Laplacian 0.6621172E+00 (-1/4)Del**2(Rho)) -0.1655293E+00 Diamond 0.1551269E+01 Metallicity 0.5243821E+01 Ellipticity 0.1317781E+00 Gb(Abramov) 0.2550205E+00 Vb(Abramov) -0.3445117E+00 Hb(Abramov) -0.8949122E-01 Ex_ueg -0.6764370E-01 Ec_ueg -0.9507176E-02 Delta_ex -0.7322838E-01 Delta_ec 0.1683447E-01 Delta_et -0.2284179E+00 Pxc 0.7115014E+01 Qxc -0.4349906E+01 3,-1 63 3 +1 0.477006 -1.834017 -0.552059 Rho 0.6883227E-02 |GRAD(Rho)| 0.1657140E-16 GRAD(Rho)x 0.8209443E-17 GRAD(Rho)y -0.1384391E-16 GRAD(Rho)z -0.3944950E-17 Laplacian 0.2922324E-01 (-1/4)Del**2(Rho)) -0.7305811E-02 Diamond 0.7523837E-03 Metallicity 0.5873157E+00 Ellipticity -0.1568881E+01 Gb(Abramov) 0.5585677E-02 Vb(Abramov) -0.3865543E-02 Hb(Abramov) 0.1720134E-02 Ex_ueg -0.9670328E-03 Ec_ueg -0.2288347E-03 Delta_ex -0.1368557E-02 Delta_ec 0.6004113E-03 Delta_et -0.3711072E-02 Pxc 0.4225900E+01 Qxc -0.2279365E+01 3,+1 64 3 +1 1.076724 -2.056016 1.345680 Rho 0.2820927E-01 |GRAD(Rho)| 0.4887671E-16 GRAD(Rho)x -0.1121199E-16 GRAD(Rho)y 0.4746824E-16 GRAD(Rho)z -0.3160709E-17 Laplacian 0.1136043E+00 (-1/4)Del**2(Rho)) -0.2840107E-01 Diamond 0.1847844E-01 Metallicity 0.1585641E+01 Ellipticity -0.6702651E+01 Gb(Abramov) 0.2643970E-01 Vb(Abramov) -0.2447833E-01 Hb(Abramov) 0.1961372E-02 Ex_ueg -0.6342215E-02 Ec_ueg -0.1251615E-02 Delta_ex -0.7384221E-02 Delta_ec 0.2081499E-02 Delta_et -0.1889737E-01 Pxc 0.5067225E+01 Qxc -0.3547549E+01 3,+1 65 3 +1 1.421950 -1.020855 2.201316 Rho 0.2158731E-01 |GRAD(Rho)| 0.3915439E-14 GRAD(Rho)x 0.2536770E-14 GRAD(Rho)y 0.8982411E-16 GRAD(Rho)z 0.2981172E-14 Laplacian 0.7628926E-01 (-1/4)Del**2(Rho)) -0.1907232E-01 Diamond 0.6982397E-02 Metallicity 0.1511753E+01 Ellipticity -0.2424187E+01 Gb(Abramov) 0.1752031E-01 Vb(Abramov) -0.1596831E-01 Hb(Abramov) 0.1552001E-02 Ex_ueg -0.4439321E-02 Ec_ueg -0.9184752E-03 Delta_ex -0.4408574E-02 Delta_ec 0.1018409E-02 Delta_et -0.8759726E-02 Pxc 0.4833359E+01 Qxc -0.4328885E+01 3,+1 66 3 -1 1.112495 -1.812733 3.230766 Rho 0.1994692E+00 |GRAD(Rho)| 0.3776942E-12 GRAD(Rho)x -0.2789813E-12 GRAD(Rho)y -0.2148071E-12 GRAD(Rho)z -0.1366759E-12 Laplacian 0.7487727E+00 (-1/4)Del**2(Rho)) -0.1871932E+00 Diamond 0.2161232E+01 Metallicity 0.6266951E+01 Ellipticity 0.5236674E-01 Gb(Abramov) 0.3203172E+00 Vb(Abramov) -0.4534412E+00 Hb(Abramov) -0.1331240E+00 Ex_ueg -0.8607682E-01 Ec_ueg -0.1168250E-01 Delta_ex -0.8652603E-01 Delta_ec 0.1793749E-01 Delta_et -0.2475787E+00 Pxc 0.7368012E+01 Qxc -0.4823755E+01 3,-1 67 3 -1 0.648828 -1.579239 1.860715 Rho 0.3902680E-01 |GRAD(Rho)| 0.1123187E-13 GRAD(Rho)x 0.2037712E-14 GRAD(Rho)y -0.7860287E-14 GRAD(Rho)z -0.7760056E-14 Laplacian 0.1481951E+00 (-1/4)Del**2(Rho)) -0.3704877E-01 Diamond 0.5140988E-01 Metallicity 0.2087938E+01 Ellipticity 0.6455367E-01 Gb(Abramov) 0.3759177E-01 Vb(Abramov) -0.3813477E-01 Hb(Abramov) -0.5429998E-03 Ex_ueg -0.9776926E-02 Ec_ueg -0.1817961E-02 Delta_ex -0.1133332E-01 Delta_ec 0.4184579E-02 Delta_et -0.4128832E-01 Pxc 0.5377963E+01 Qxc -0.2708354E+01 3,-1 68 3 +1 1.555838 -0.541984 -0.554669 Rho 0.1034056E-01 |GRAD(Rho)| 0.7880273E-17 GRAD(Rho)x 0.6077983E-18 GRAD(Rho)y -0.7083048E-17 GRAD(Rho)z 0.3399958E-17 Laplacian 0.4477877E-01 (-1/4)Del**2(Rho)) -0.1119469E-01 Diamond 0.1585658E-02 Metallicity 0.7552910E+00 Ellipticity -0.1430124E+01 Gb(Abramov) 0.8872336E-02 Vb(Abramov) -0.6549981E-02 Hb(Abramov) 0.2322356E-02 Ex_ueg -0.1663835E-02 Ec_ueg -0.3835157E-03 Delta_ex -0.2159927E-02 Delta_ec 0.6581784E-03 Delta_et -0.4694192E-02 Pxc 0.4338376E+01 Qxc -0.3281674E+01 3,+1 69 3 +3 2.586911 0.001548 0.012437 Rho 0.3965883E-02 |GRAD(Rho)| 0.5331403E-17 GRAD(Rho)x -0.5198993E-17 GRAD(Rho)y -0.8741856E-18 GRAD(Rho)z -0.7938065E-18 Laplacian 0.1634791E-01 (-1/4)Del**2(Rho)) -0.4086978E-02 Diamond 0.1860443E-03 Metallicity 0.4188425E+00 Ellipticity -0.7929704E+00 Gb(Abramov) 0.3009952E-02 Vb(Abramov) -0.1932926E-02 Hb(Abramov) 0.1077026E-02 Ex_ueg -0.4636301E-03 Ec_ueg -0.1026856E-03 Delta_ex -0.6599881E-03 Delta_ec 0.3042940E-03 Delta_et -0.1627954E-02 Pxc 0.4515043E+01 Qxc -0.2168916E+01 3,+3 70 3 -1 1.823439 -0.437913 1.638593 Rho 0.3847061E-01 |GRAD(Rho)| 0.7571931E-13 GRAD(Rho)x -0.5611948E-13 GRAD(Rho)y -0.2491835E-13 GRAD(Rho)z -0.4430682E-13 Laplacian 0.1443108E+00 (-1/4)Del**2(Rho)) -0.3607770E-01 Diamond 0.4884609E-01 Metallicity 0.2093451E+01 Ellipticity 0.9340640E-01 Gb(Abramov) 0.3663961E-01 Vb(Abramov) -0.3720153E-01 Hb(Abramov) -0.5619143E-03 Ex_ueg -0.9591586E-02 Ec_ueg -0.1788261E-02 Delta_ex -0.1098158E-01 Delta_ec 0.4048232E-02 Delta_et -0.3978763E-01 Pxc 0.5363640E+01 Qxc -0.2712686E+01 3,-1 71 3 +3 1.123542 1.120984 1.132279 Rho 0.4400610E-02 |GRAD(Rho)| 0.3084936E-17 GRAD(Rho)x -0.4361120E-18 GRAD(Rho)y -0.3050092E-17 GRAD(Rho)z 0.1535319E-18 Laplacian 0.1803608E-01 (-1/4)Del**2(Rho)) -0.4509021E-02 Diamond 0.1143436E-03 Metallicity 0.4515014E+00 Ellipticity -0.4180408E-02 Gb(Abramov) 0.3345319E-02 Vb(Abramov) -0.2181617E-02 Hb(Abramov) 0.1163702E-02 Ex_ueg -0.5326013E-03 Ec_ueg -0.1212105E-03 Delta_ex -0.6109691E-03 Delta_ec 0.9631681E-04 Delta_et -0.6963562E-03 Pxc 0.4394020E+01 Qxc -0.6343328E+01 3,+3 72 3 -1 1.826922 0.632830 -1.571260 Rho 0.3915727E-01 |GRAD(Rho)| 0.2251862E-13 GRAD(Rho)x 0.1801804E-13 GRAD(Rho)y -0.4215697E-14 GRAD(Rho)z -0.1283224E-13 Laplacian 0.1487312E+00 (-1/4)Del**2(Rho)) -0.3718279E-01 Diamond 0.5184946E-01 Metallicity 0.2092017E+01 Ellipticity 0.6362649E-01 Gb(Abramov) 0.3775303E-01 Vb(Abramov) -0.3832327E-01 Hb(Abramov) -0.5702412E-03 Ex_ueg -0.9820530E-02 Ec_ueg -0.1824936E-02 Delta_ex -0.1138494E-01 Delta_ec 0.4201620E-02 Delta_et -0.4149359E-01 Pxc 0.5381301E+01 Qxc -0.2709654E+01 3,-1 73 3 -1 2.001284 0.590313 2.748996 Rho 0.1240610E+00 |GRAD(Rho)| 0.7291946E-14 GRAD(Rho)x -0.6463038E-14 GRAD(Rho)y 0.2682926E-15 GRAD(Rho)z -0.3365953E-14 Laplacian 0.5195920E+00 (-1/4)Del**2(Rho)) -0.1298980E+00 Diamond 0.8521120E+00 Metallicity 0.4092697E+01 Ellipticity 0.3604613E-01 Gb(Abramov) 0.1752042E+00 Vb(Abramov) -0.2205104E+00 Hb(Abramov) -0.4530620E-01 Ex_ueg -0.4569817E-01 Ec_ueg -0.6804364E-02 Delta_ex -0.5346515E-01 Delta_ec 0.1412188E-01 Delta_et -0.1831045E+00 Pxc 0.6716009E+01 Qxc -0.3785978E+01 3,-1 74 3 +1 1.305862 1.065040 -2.046699 Rho 0.2821919E-01 |GRAD(Rho)| 0.4061842E-14 GRAD(Rho)x 0.3207493E-14 GRAD(Rho)y 0.9953777E-16 GRAD(Rho)z -0.2490109E-14 Laplacian 0.1137187E+00 (-1/4)Del**2(Rho)) -0.2842968E-01 Diamond 0.1853766E-01 Metallicity 0.1584974E+01 Ellipticity -0.6815207E+01 Gb(Abramov) 0.2646317E-01 Vb(Abramov) -0.2449666E-01 Hb(Abramov) 0.1966511E-02 Ex_ueg -0.6345187E-02 Ec_ueg -0.1252122E-02 Delta_ex -0.7395274E-02 Delta_ec 0.2088819E-02 Delta_et -0.1896479E-01 Pxc 0.5067546E+01 Qxc -0.3540409E+01 3,+1 75 3 -1 2.972043 -3.195479 -0.103993 Rho 0.2653064E+00 |GRAD(Rho)| 0.1116050E-07 GRAD(Rho)x 0.7994840E-08 GRAD(Rho)y -0.7633472E-08 GRAD(Rho)z -0.1539311E-08 Laplacian 0.9808834E+00 (-1/4)Del**2(Rho)) -0.2452209E+00 Diamond 0.3900767E+01 Metallicity 0.7695592E+01 Ellipticity 0.1219602E-02 Gb(Abramov) 0.4780005E+00 Vb(Abramov) -0.7107802E+00 Hb(Abramov) -0.2327797E+00 Ex_ueg -0.1259067E+00 Ec_ueg -0.1620600E-01 Delta_ex -0.1216101E+00 Delta_ec 0.2090627E-01 Delta_et -0.2896102E+00 Pxc 0.7769140E+01 Qxc -0.5816919E+01 3,-1 76 3 -1 2.841421 -1.982151 0.746789 Rho 0.1170991E+00 |GRAD(Rho)| 0.5495285E-14 GRAD(Rho)x -0.4434719E-14 GRAD(Rho)y 0.2659080E-14 GRAD(Rho)z 0.1860301E-14 Laplacian 0.4700466E+00 (-1/4)Del**2(Rho)) -0.1175116E+00 Diamond 0.7127644E+00 Metallicity 0.4108924E+01 Ellipticity 0.2244034E-01 Gb(Abramov) 0.1588155E+00 Vb(Abramov) -0.2001194E+00 Hb(Abramov) -0.4130386E-01 Ex_ueg -0.4231131E-01 Ec_ueg -0.6372021E-02 Delta_ex -0.4762003E-01 Delta_ec 0.1278937E-01 Delta_et -0.1638876E+00 Pxc 0.6640170E+01 Qxc -0.3723408E+01 3,-1 77 3 -1 3.068333 -0.808625 1.849297 Rho 0.1690489E+00 |GRAD(Rho)| 0.2376138E-15 GRAD(Rho)x -0.4241941E-16 GRAD(Rho)y 0.7616520E-17 GRAD(Rho)z 0.2336727E-15 Laplacian 0.6546435E+00 (-1/4)Del**2(Rho)) -0.1636609E+00 Diamond 0.1540942E+01 Metallicity 0.5440377E+01 Ellipticity 0.4022967E-01 Gb(Abramov) 0.2575034E+00 Vb(Abramov) -0.3513459E+00 Hb(Abramov) -0.9384251E-01 Ex_ueg -0.6903483E-01 Ec_ueg -0.9673872E-02 Delta_ex -0.7249649E-01 Delta_ec 0.1625865E-01 Delta_et -0.2201774E+00 Pxc 0.7136215E+01 Qxc -0.4458949E+01 3,-1 78 3 +1 1.810168 1.806842 1.810142 Rho 0.1207053E-01 |GRAD(Rho)| 0.4116806E-12 GRAD(Rho)x 0.2714242E-12 GRAD(Rho)y 0.1423138E-12 GRAD(Rho)z -0.2748756E-12 Laplacian 0.6039309E-01 (-1/4)Del**2(Rho)) -0.1509827E-01 Diamond 0.2444502E-02 Metallicity 0.7247196E+00 Ellipticity -0.1246536E+01 Gb(Abramov) 0.1188918E-01 Vb(Abramov) -0.8680096E-02 Hb(Abramov) 0.3209089E-02 Ex_ueg -0.2044970E-02 Ec_ueg -0.4628261E-03 Delta_ex -0.2974617E-02 Delta_ec 0.7864675E-03 Delta_et -0.5903687E-02 Pxc 0.4418443E+01 Qxc -0.3782251E+01 3,+1 79 3 +1 2.133928 -1.018621 1.271507 Rho 0.2921249E-01 |GRAD(Rho)| 0.3240140E-16 GRAD(Rho)x -0.1348773E-16 GRAD(Rho)y 0.2690106E-16 GRAD(Rho)z 0.1201102E-16 Laplacian 0.1183056E+00 (-1/4)Del**2(Rho)) -0.2957639E-01 Diamond 0.2007879E-01 Metallicity 0.1613946E+01 Ellipticity -0.6681161E+01 Gb(Abramov) 0.2767338E-01 Vb(Abramov) -0.2577036E-01 Hb(Abramov) 0.1903015E-02 Ex_ueg -0.6644718E-02 Ec_ueg -0.1303059E-02 Delta_ex -0.7751804E-02 Delta_ec 0.2149971E-02 Delta_et -0.1968911E-01 Pxc 0.5099324E+01 Qxc -0.3605538E+01 3,+1 80 3 -1 -1.669075 0.454685 1.614161 Rho 0.5206243E-01 |GRAD(Rho)| 0.1170998E-15 GRAD(Rho)x -0.1134084E-15 GRAD(Rho)y -0.2503935E-16 GRAD(Rho)z 0.1496411E-16 Laplacian 0.1963395E+00 (-1/4)Del**2(Rho)) -0.4908488E-01 Diamond 0.1030969E+00 Metallicity 0.2547688E+01 Ellipticity 0.2798211E-01 Gb(Abramov) 0.5356541E-01 Vb(Abramov) -0.5804594E-01 Hb(Abramov) -0.4480531E-02 Ex_ueg -0.1435768E-01 Ec_ueg -0.2529191E-02 Delta_ex -0.1624283E-01 Delta_ec 0.5698508E-02 Delta_et -0.6067716E-01 Pxc 0.5676789E+01 Qxc -0.2850364E+01 3,-1 81 3 -1 -0.982720 0.078087 -2.020494 Rho 0.8209330E-02 |GRAD(Rho)| 0.1647137E-14 GRAD(Rho)x 0.8293378E-15 GRAD(Rho)y 0.7265972E-16 GRAD(Rho)z 0.1421260E-14 Laplacian 0.3461324E-01 (-1/4)Del**2(Rho)) -0.8653310E-02 Diamond 0.2178385E-02 Metallicity 0.6650951E+00 Ellipticity 0.2282269E+00 Gb(Abramov) 0.6728085E-02 Vb(Abramov) -0.4802861E-02 Hb(Abramov) 0.1925224E-02 Ex_ueg -0.1223100E-02 Ec_ueg -0.2875345E-03 Delta_ex -0.2190308E-02 Delta_ec 0.1607414E-02 Delta_et -0.9933019E-02 Pxc 0.4253751E+01 Qxc -0.1362628E+01 3,-1 82 3 -1 -2.047465 -0.975586 0.124392 Rho 0.8166928E-02 |GRAD(Rho)| 0.1706927E-16 GRAD(Rho)x -0.1300628E-16 GRAD(Rho)y -0.8195226E-18 GRAD(Rho)z 0.1102384E-16 Laplacian 0.3440785E-01 (-1/4)Del**2(Rho)) -0.8601962E-02 Diamond 0.2150899E-02 Metallicity 0.6633156E+00 Ellipticity 0.2313937E+00 Gb(Abramov) 0.6685610E-02 Vb(Abramov) -0.4769259E-02 Hb(Abramov) 0.1916351E-02 Ex_ueg -0.1214684E-02 Ec_ueg -0.2856451E-03 Delta_ex -0.2175510E-02 Delta_ec 0.1598279E-02 Delta_et -0.9860708E-02 Pxc 0.4252424E+01 Qxc -0.1361158E+01 3,-1 83 3 -1 -1.508619 1.043470 -3.852484 Rho 0.3292752E+00 |GRAD(Rho)| 0.6884177E-15 GRAD(Rho)x 0.5601852E-16 GRAD(Rho)y 0.4562585E-16 GRAD(Rho)z 0.6846161E-15 Laplacian -0.1794502E+01 (-1/4)Del**2(Rho)) 0.4486256E+00 Diamond 0.6364690E+01 Metallicity -0.6029309E+01 Ellipticity 0.4936514E-02 Gb(Abramov) 0.1517333E+00 Vb(Abramov) -0.7520921E+00 Hb(Abramov) -0.6003588E+00 Ex_ueg -0.1679308E+00 Ec_ueg -0.2082949E-01 Delta_ex 0.1811545E+00 Delta_ec 0.6182727E-01 Delta_et -0.1487860E+01 Pxc 0.8062165E+01 Qxc 0.2930009E+01 3,-1 84 3 +1 -1.014846 1.257076 2.151736 Rho 0.2922640E-01 |GRAD(Rho)| 0.1948193E-11 GRAD(Rho)x 0.1159666E-11 GRAD(Rho)y 0.1340375E-11 GRAD(Rho)z 0.8087171E-12 Laplacian 0.1185514E+00 (-1/4)Del**2(Rho)) -0.2963786E-01 Diamond 0.2021615E-01 Metallicity 0.1611877E+01 Ellipticity -0.6960376E+01 Gb(Abramov) 0.2772067E-01 Vb(Abramov) -0.2580348E-01 Hb(Abramov) 0.1917189E-02 Ex_ueg -0.6648937E-02 Ec_ueg -0.1303773E-02 Delta_ex -0.7776172E-02 Delta_ec 0.2167422E-02 Delta_et -0.1984987E-01 Pxc 0.5099764E+01 Qxc -0.3587752E+01 3,+1 85 3 +1 -0.530748 -0.568067 1.587557 Rho 0.1031720E-01 |GRAD(Rho)| 0.6202263E-17 GRAD(Rho)x 0.5050885E-17 GRAD(Rho)y -0.2586329E-17 GRAD(Rho)z 0.2503502E-17 Laplacian 0.4467370E-01 (-1/4)Del**2(Rho)) -0.1116843E-01 Diamond 0.1577021E-02 Metallicity 0.7542193E+00 Ellipticity -0.1429334E+01 Gb(Abramov) 0.8849524E-02 Vb(Abramov) -0.6530623E-02 Hb(Abramov) 0.2318902E-02 Ex_ueg -0.1658826E-02 Ec_ueg -0.3824532E-03 Delta_ex -0.2153601E-02 Delta_ec 0.6566098E-03 Delta_et -0.4680303E-02 Pxc 0.4337331E+01 Qxc -0.3279879E+01 3,+1 86 3 -1 0.081736 -2.052992 -0.942940 Rho 0.8197674E-02 |GRAD(Rho)| 0.3896846E-15 GRAD(Rho)x 0.4054069E-16 GRAD(Rho)y 0.3371665E-15 GRAD(Rho)z 0.1911262E-15 Laplacian 0.3456168E-01 (-1/4)Del**2(Rho)) -0.8640420E-02 Diamond 0.2170947E-02 Metallicity 0.6645117E+00 Ellipticity 0.2298986E+00 Gb(Abramov) 0.6717224E-02 Vb(Abramov) -0.4794027E-02 Hb(Abramov) 0.1923197E-02 Ex_ueg -0.1220785E-02 Ec_ueg -0.2870150E-03 Delta_ex -0.2186467E-02 Delta_ec 0.1604984E-02 Delta_et -0.9913668E-02 Pxc 0.4253384E+01 Qxc -0.1362298E+01 3,-1 87 3 -1 0.704875 1.718658 2.928131 Rho 0.1718268E+00 |GRAD(Rho)| 0.1702911E-12 GRAD(Rho)x -0.1307233E-12 GRAD(Rho)y 0.1090708E-12 GRAD(Rho)z 0.3743215E-14 Laplacian 0.7289134E+00 (-1/4)Del**2(Rho)) -0.1822283E+00 Diamond 0.1735750E+01 Metallicity 0.5020599E+01 Ellipticity 0.2519130E-01 Gb(Abramov) 0.2739681E+00 Vb(Abramov) -0.3657079E+00 Hb(Abramov) -0.9173980E-01 Ex_ueg -0.7055152E-01 Ec_ueg -0.9855092E-02 Delta_ex -0.8093447E-01 Delta_ec 0.1782075E-01 Delta_et -0.2412247E+00 Pxc 0.7158890E+01 Qxc -0.4541585E+01 3,-1 88 3 -1 0.720752 2.830043 -1.973543 Rho 0.1170152E+00 |GRAD(Rho)| 0.1644919E-12 GRAD(Rho)x -0.1121909E-12 GRAD(Rho)y -0.8252858E-13 GRAD(Rho)z -0.8752040E-13 Laplacian 0.4696409E+00 (-1/4)Del**2(Rho)) -0.1174102E+00 Diamond 0.7114877E+00 Metallicity 0.4107565E+01 Ellipticity 0.2237421E-01 Gb(Abramov) 0.1586518E+00 Vb(Abramov) -0.1998934E+00 Hb(Abramov) -0.4124161E-01 Ex_ueg -0.4227089E-01 Ec_ueg -0.6366832E-02 Delta_ex -0.4757018E-01 Delta_ec 0.1277926E-01 Delta_et -0.1637351E+00 Pxc 0.6639235E+01 Qxc -0.3722453E+01 3,-1 89 3 -1 0.591960 2.742974 1.999017 Rho 0.1239574E+00 |GRAD(Rho)| 0.7205009E-16 GRAD(Rho)x 0.1656796E-16 GRAD(Rho)y -0.7010045E-16 GRAD(Rho)z -0.1626303E-17 Laplacian 0.5191466E+00 (-1/4)Del**2(Rho)) -0.1297866E+00 Diamond 0.8504621E+00 Metallicity 0.4090506E+01 Ellipticity 0.3598429E-01 Gb(Abramov) 0.1750066E+00 Vb(Abramov) -0.2202266E+00 Hb(Abramov) -0.4521997E-01 Ex_ueg -0.4564727E-01 Ec_ueg -0.6797903E-02 Delta_ex -0.5340785E-01 Delta_ec 0.1411105E-01 Delta_et -0.1829350E+00 Pxc 0.6714905E+01 Qxc -0.3784823E+01 3,-1 90 3 -1 0.128424 2.998737 3.477036 Rho 0.2603815E+00 |GRAD(Rho)| 0.1024559E-14 GRAD(Rho)x -0.1352813E-15 GRAD(Rho)y -0.8377630E-15 GRAD(Rho)z -0.5740851E-15 Laplacian 0.9327800E+00 (-1/4)Del**2(Rho)) -0.2331950E+00 Diamond 0.3625782E+01 Metallicity 0.7843637E+01 Ellipticity 0.5169685E-02 Gb(Abramov) 0.4603128E+00 Vb(Abramov) -0.6874307E+00 Hb(Abramov) -0.2271178E+00 Ex_ueg -0.1228001E+00 Ec_ueg -0.1585940E-01 Delta_ex -0.1150711E+00 Delta_ec 0.1998978E-01 Delta_et -0.2768478E+00 Pxc 0.7743048E+01 Qxc -0.5756499E+01 3,-1 91 3 -1 1.586261 -1.676869 0.472786 Rho 0.5220328E-01 |GRAD(Rho)| 0.9956530E-16 GRAD(Rho)x 0.1308666E-18 GRAD(Rho)y 0.9757650E-16 GRAD(Rho)z 0.1980045E-16 Laplacian 0.1969824E+00 (-1/4)Del**2(Rho)) -0.4924561E-01 Diamond 0.1038355E+00 Metallicity 0.2550833E+01 Ellipticity 0.2792561E-01 Gb(Abramov) 0.5376663E-01 Vb(Abramov) -0.5828764E-01 Hb(Abramov) -0.4521015E-02 Ex_ueg -0.1440950E-01 Ec_ueg -0.2537020E-02 Delta_ex -0.1630802E-01 Delta_ec 0.5718519E-02 Delta_et -0.6093306E-01 Pxc 0.5679693E+01 Qxc -0.2851791E+01 3,-1 92 3 -1 2.922374 0.695491 1.717118 Rho 0.1718298E+00 |GRAD(Rho)| 0.7002525E-13 GRAD(Rho)x -0.3427553E-13 GRAD(Rho)y -0.1943145E-13 GRAD(Rho)z -0.5788905E-13 Laplacian 0.7290474E+00 (-1/4)Del**2(Rho)) -0.1822619E+00 Diamond 0.1736123E+01 Metallicity 0.5019821E+01 Ellipticity 0.2523484E-01 Gb(Abramov) 0.2739949E+00 Vb(Abramov) -0.3657279E+00 Hb(Abramov) -0.9173304E-01 Ex_ueg -0.7055315E-01 Ec_ueg -0.9855287E-02 Delta_ex -0.8094985E-01 Delta_ec 0.1782420E-01 Delta_et -0.2412726E+00 Pxc 0.7158914E+01 Qxc -0.4541569E+01 3,-1 93 3 -1 3.196933 1.088330 -1.817856 Rho 0.1995296E+00 |GRAD(Rho)| 0.4927031E-15 GRAD(Rho)x 0.2168133E-15 GRAD(Rho)y 0.3502515E-15 GRAD(Rho)z 0.2703187E-15 Laplacian 0.7488409E+00 (-1/4)Del**2(Rho)) -0.1872102E+00 Diamond 0.2162229E+01 Metallicity 0.6269542E+01 Ellipticity 0.5244291E-01 Gb(Abramov) 0.3204272E+00 Vb(Abramov) -0.4536442E+00 Hb(Abramov) -0.1332170E+00 Ex_ueg -0.8611157E-01 Ec_ueg -0.1168654E-01 Delta_ex -0.8654066E-01 Delta_ec 0.1793781E-01 Delta_et -0.2475903E+00 Pxc 0.7368438E+01 Qxc -0.4824484E+01 3,-1 94 3 +1 2.176435 1.407123 -1.017975 Rho 0.2161953E-01 |GRAD(Rho)| 0.2787865E-15 GRAD(Rho)x 0.1284544E-15 GRAD(Rho)y 0.2296125E-15 GRAD(Rho)z 0.9219261E-16 Laplacian 0.7641016E-01 (-1/4)Del**2(Rho)) -0.1910254E-01 Diamond 0.7003634E-02 Metallicity 0.1513116E+01 Ellipticity -0.2422815E+01 Gb(Abramov) 0.1755242E-01 Vb(Abramov) -0.1600230E-01 Hb(Abramov) 0.1550119E-02 Ex_ueg -0.4448155E-02 Ec_ueg -0.9200668E-03 Delta_ex -0.4416802E-02 Delta_ec 0.1019022E-02 Delta_et -0.8768402E-02 Pxc 0.4834600E+01 Qxc -0.4334354E+01 3,+1 95 3 -1 -2.987387 3.483925 0.209108 Rho 0.2599914E+00 |GRAD(Rho)| 0.7955506E-14 GRAD(Rho)x 0.3725319E-15 GRAD(Rho)y 0.7015764E-14 GRAD(Rho)z -0.3732339E-14 Laplacian 0.9398799E+00 (-1/4)Del**2(Rho)) -0.2349700E+00 Diamond 0.3639919E+01 Metallicity 0.7764960E+01 Ellipticity 0.6397638E-02 Gb(Abramov) 0.4607354E+00 Vb(Abramov) -0.6865008E+00 Hb(Abramov) -0.2257654E+00 Ex_ueg -0.1225548E+00 Ec_ueg -0.1583200E-01 Delta_ex -0.1158683E+00 Delta_ec 0.2009262E-01 Delta_et -0.2779804E+00 Pxc 0.7740957E+01 Qxc -0.5766710E+01 3,-1 96 3 -1 -0.706667 2.513712 -1.812345 Rho 0.1355387E+00 |GRAD(Rho)| 0.2248881E-13 GRAD(Rho)x 0.1449986E-13 GRAD(Rho)y -0.3868843E-14 GRAD(Rho)z -0.1674911E-13 Laplacian 0.5753439E+00 (-1/4)Del**2(Rho)) -0.1438360E+00 Diamond 0.1050016E+01 Metallicity 0.4283427E+01 Ellipticity 0.3331098E-01 Gb(Abramov) 0.1985758E+00 Vb(Abramov) -0.2533156E+00 Hb(Abramov) -0.5473983E-01 Ex_ueg -0.5142050E-01 Ec_ueg -0.7524314E-02 Delta_ex -0.6047850E-01 Delta_ec 0.1532633E-01 Delta_et -0.2017116E+00 Pxc 0.6833912E+01 Qxc -0.3946052E+01 3,-1 97 3 -1 -0.139309 2.960609 -3.180603 Rho 0.2653497E+00 |GRAD(Rho)| 0.9754046E-15 GRAD(Rho)x 0.1137328E-15 GRAD(Rho)y -0.6297046E-15 GRAD(Rho)z 0.7361733E-15 Laplacian 0.9808233E+00 (-1/4)Del**2(Rho)) -0.2452058E+00 Diamond 0.3901543E+01 Metallicity 0.7698158E+01 Ellipticity 0.1227547E-02 Gb(Abramov) 0.4780761E+00 Vb(Abramov) -0.7109464E+00 Hb(Abramov) -0.2328703E+00 Ex_ueg -0.1259341E+00 Ec_ueg -0.1620905E-01 Delta_ex -0.1216090E+00 Delta_ec 0.2090598E-01 Delta_et -0.2896168E+00 Pxc 0.7769367E+01 Qxc -0.5816948E+01 3,-1 98 3 -1 -0.727551 2.980059 2.212670 Rho 0.1016582E+00 |GRAD(Rho)| 0.4205559E-12 GRAD(Rho)x 0.2694988E-12 GRAD(Rho)y -0.1936472E-12 GRAD(Rho)z 0.2583379E-12 Laplacian 0.4099738E+00 (-1/4)Del**2(Rho)) -0.1024934E+00 Diamond 0.5248239E+00 Metallicity 0.3721871E+01 Ellipticity 0.2477265E-01 Gb(Abramov) 0.1319069E+00 Vb(Abramov) -0.1613203E+00 Hb(Abramov) -0.2941341E-01 Ex_ueg -0.3504089E-01 Ec_ueg -0.5425610E-02 Delta_ex -0.4018539E-01 Delta_ec 0.1153145E-01 Delta_et -0.1438871E+00 Pxc 0.6458423E+01 Qxc -0.3484852E+01 3,-1 99 3 -1 0.890878 -2.859109 2.168584 Rho 0.1728868E+00 |GRAD(Rho)| 0.8154542E-15 GRAD(Rho)x -0.2276282E-15 GRAD(Rho)y -0.1199670E-15 GRAD(Rho)z 0.7737951E-15 Laplacian 0.6744938E+00 (-1/4)Del**2(Rho)) -0.1686234E+00 Diamond 0.1630348E+01 Metallicity 0.5481570E+01 Ellipticity 0.4888937E-01 Gb(Abramov) 0.2664692E+00 Vb(Abramov) -0.3643149E+00 Hb(Abramov) -0.9784572E-01 Ex_ueg -0.7113241E-01 Ec_ueg -0.9924359E-02 Delta_ex -0.7510867E-01 Delta_ec 0.1664469E-01 Delta_et -0.2259733E+00 Pxc 0.7167457E+01 Qxc -0.4512471E+01 3,-1 100 3 -1 2.211937 -0.728525 2.990550 Rho 0.1017750E+00 |GRAD(Rho)| 0.3581294E-15 GRAD(Rho)x -0.1834775E-15 GRAD(Rho)y -0.2438642E-15 GRAD(Rho)z 0.1874111E-15 Laplacian 0.4104707E+00 (-1/4)Del**2(Rho)) -0.1026177E+00 Diamond 0.5261865E+00 Metallicity 0.3724485E+01 Ellipticity 0.2487367E-01 Gb(Abramov) 0.1321115E+00 Vb(Abramov) -0.1616052E+00 Hb(Abramov) -0.2949377E-01 Ex_ueg -0.3509457E-01 Ec_ueg -0.5432701E-02 Delta_ex -0.4024483E-01 Delta_ec 0.1154246E-01 Delta_et -0.1440572E+00 Pxc 0.6459875E+01 Qxc -0.3486678E+01 3,-1 101 3 -1 2.989075 3.464423 0.109676 Rho 0.2604436E+00 |GRAD(Rho)| 0.4208690E-13 GRAD(Rho)x 0.3445399E-13 GRAD(Rho)y 0.7288549E-14 GRAD(Rho)z -0.2304575E-13 Laplacian 0.9329330E+00 (-1/4)Del**2(Rho)) -0.2332333E+00 Diamond 0.3627711E+01 Metallicity 0.7845466E+01 Ellipticity 0.5210670E-02 Gb(Abramov) 0.4604595E+00 Vb(Abramov) -0.6876856E+00 Hb(Abramov) -0.2272262E+00 Ex_ueg -0.1228391E+00 Ec_ueg -0.1586376E-01 Delta_ex -0.1150986E+00 Delta_ec 0.1999407E-01 Delta_et -0.2769202E+00 Pxc 0.7743380E+01 Qxc -0.5756638E+01 3,-1 102 3 -1 -0.372901 0.342566 0.369055 Rho 0.1818310E+00 |GRAD(Rho)| 0.6448433E-14 GRAD(Rho)x -0.2752028E-14 GRAD(Rho)y 0.4659484E-14 GRAD(Rho)z 0.3506827E-14 Laplacian 0.5364257E+00 (-1/4)Del**2(Rho)) -0.1341064E+00 Diamond 0.1530157E+01 Metallicity 0.7496929E+01 Ellipticity 0.7670487E-02 Gb(Abramov) 0.2569687E+00 Vb(Abramov) -0.3798309E+00 Hb(Abramov) -0.1228622E+00 Ex_ueg -0.7608088E-01 Ec_ueg -0.1051143E-01 Delta_ex -0.6167030E-01 Delta_ec 0.1516379E-01 Delta_et -0.2133203E+00 Pxc 0.7237921E+01 Qxc -0.4066945E+01 3,-1 103 3 -1 -1.816939 -0.691138 2.556435 Rho 0.1354563E+00 |GRAD(Rho)| 0.7365276E-16 GRAD(Rho)x -0.3836720E-16 GRAD(Rho)y -0.5555181E-16 GRAD(Rho)z 0.2943948E-16 Laplacian 0.5749969E+00 (-1/4)Del**2(Rho)) -0.1437492E+00 Diamond 0.1048673E+01 Metallicity 0.4281668E+01 Ellipticity 0.3332984E-01 Gb(Abramov) 0.1984139E+00 Vb(Abramov) -0.2530786E+00 Hb(Abramov) -0.5466468E-01 Ex_ueg -0.5137881E-01 Ec_ueg -0.7519113E-02 Delta_ex -0.6043383E-01 Delta_ec 0.1532049E-01 Delta_et -0.2016173E+00 Pxc 0.6833095E+01 Qxc -0.3944640E+01 3,-1 104 3 -1 -3.178392 -0.116601 3.012941 Rho 0.2653825E+00 |GRAD(Rho)| 0.4425212E-14 GRAD(Rho)x 0.2675269E-14 GRAD(Rho)y 0.5268138E-15 GRAD(Rho)z -0.3485385E-14 Laplacian 0.9809082E+00 (-1/4)Del**2(Rho)) -0.2452271E+00 Diamond 0.3902606E+01 Metallicity 0.7699075E+01 Ellipticity 0.1222110E-02 Gb(Abramov) 0.4781549E+00 Vb(Abramov) -0.7110828E+00 Hb(Abramov) -0.2329279E+00 Ex_ueg -0.1259548E+00 Ec_ueg -0.1621136E-01 Delta_ex -0.1216242E+00 Delta_ec 0.2090819E-01 Delta_et -0.2896535E+00 Pxc 0.7769538E+01 Qxc -0.5817061E+01 3,-1 105 3 +1 -1.019711 2.183922 1.431872 Rho 0.2164397E-01 |GRAD(Rho)| 0.2901214E-14 GRAD(Rho)x 0.1623070E-14 GRAD(Rho)y 0.2639847E-15 GRAD(Rho)z 0.2390188E-14 Laplacian 0.7656364E-01 (-1/4)Del**2(Rho)) -0.1914091E-01 Diamond 0.7040543E-02 Metallicity 0.1512929E+01 Ellipticity -0.2430404E+01 Gb(Abramov) 0.1758708E-01 Vb(Abramov) -0.1603325E-01 Hb(Abramov) 0.1553829E-02 Ex_ueg -0.4454861E-02 Ec_ueg -0.9212746E-03 Delta_ex -0.4428607E-02 Delta_ec 0.1023860E-02 Delta_et -0.8811142E-02 Pxc 0.4835541E+01 Qxc -0.4325403E+01 3,+1 106 3 -1 0.202047 -2.976692 3.520872 Rho 0.2599686E+00 |GRAD(Rho)| 0.2543981E-13 GRAD(Rho)x 0.5622130E-14 GRAD(Rho)y 0.1706903E-13 GRAD(Rho)z -0.1800621E-13 Laplacian 0.9395853E+00 (-1/4)Del**2(Rho)) -0.2348963E+00 Diamond 0.3638590E+01 Metallicity 0.7766258E+01 Ellipticity 0.6415015E-02 Gb(Abramov) 0.4606418E+00 Vb(Abramov) -0.6863873E+00 Hb(Abramov) -0.2257455E+00 Ex_ueg -0.1225405E+00 Ec_ueg -0.1583040E-01 Delta_ex -0.1158302E+00 Delta_ec 0.2008854E-01 Delta_et -0.2779320E+00 Pxc 0.7740834E+01 Qxc -0.5765987E+01 3,-1 107 3 +1 1.248213 2.123268 -1.013853 Rho 0.2921290E-01 |GRAD(Rho)| 0.4979467E-14 GRAD(Rho)x 0.3171137E-14 GRAD(Rho)y -0.3428437E-15 GRAD(Rho)z 0.3823799E-14 Laplacian 0.1184356E+00 (-1/4)Del**2(Rho)) -0.2960890E-01 Diamond 0.2015544E-01 Metallicity 0.1612212E+01 Ellipticity -0.6856140E+01 Gb(Abramov) 0.2769523E-01 Vb(Abramov) -0.2578157E-01 Hb(Abramov) 0.1913663E-02 Ex_ueg -0.6644842E-02 Ec_ueg -0.1303080E-02 Delta_ex -0.7765134E-02 Delta_ec 0.2160874E-02 Delta_et -0.1978812E-01 Pxc 0.5099337E+01 Qxc -0.3593516E+01 3,+1 108 3 -1 1.620572 1.812892 -0.432579 Rho 0.3851732E-01 |GRAD(Rho)| 0.5454808E-16 GRAD(Rho)x -0.3550624E-16 GRAD(Rho)y -0.3463751E-16 GRAD(Rho)z -0.2269455E-16 Laplacian 0.1445303E+00 (-1/4)Del**2(Rho)) -0.3613257E-01 Diamond 0.4901291E-01 Metallicity 0.2094504E+01 Ellipticity 0.9293827E-01 Gb(Abramov) 0.3670168E-01 Vb(Abramov) -0.3727079E-01 Hb(Abramov) -0.5691103E-03 Ex_ueg -0.9607119E-02 Ec_ueg -0.1790753E-02 Delta_ex -0.1100233E-01 Delta_ec 0.4055627E-02 Delta_et -0.3987335E-01 Pxc 0.5364849E+01 Qxc -0.2712856E+01 3,-1 109 3 -1 1.834054 3.055515 -0.809723 Rho 0.1690551E+00 |GRAD(Rho)| 0.3367439E-15 GRAD(Rho)x 0.1826610E-15 GRAD(Rho)y -0.2433085E-15 GRAD(Rho)z 0.1443344E-15 Laplacian 0.6546826E+00 (-1/4)Del**2(Rho)) -0.1636707E+00 Diamond 0.1541073E+01 Metallicity 0.5440385E+01 Ellipticity 0.4025452E-01 Gb(Abramov) 0.2575190E+00 Vb(Abramov) -0.3513673E+00 Hb(Abramov) -0.9384834E-01 Ex_ueg -0.6903821E-01 Ec_ueg -0.9674276E-02 Delta_ex -0.7250124E-01 Delta_ec 0.1625903E-01 Delta_et -0.2201824E+00 Pxc 0.7136266E+01 Qxc -0.4459136E+01 3,-1 110 3 -1 -1.969415 0.737605 2.868465 Rho 0.1170538E+00 |GRAD(Rho)| 0.3340152E-15 GRAD(Rho)x 0.9912318E-16 GRAD(Rho)y 0.2776506E-15 GRAD(Rho)z 0.1570060E-15 Laplacian 0.4698968E+00 (-1/4)Del**2(Rho)) -0.1174742E+00 Diamond 0.7121969E+00 Metallicity 0.4107587E+01 Ellipticity 0.2239875E-01 Gb(Abramov) 0.1587387E+00 Vb(Abramov) -0.2000032E+00 Hb(Abramov) -0.4126452E-01 Ex_ueg -0.4228951E-01 Ec_ueg -0.6369222E-02 Delta_ex -0.4760037E-01 Delta_ec 0.1278620E-01 Delta_et -0.1638354E+00 Pxc 0.6639666E+01 Qxc -0.3722791E+01 3,-1 111 3 -1 -0.798922 1.846359 3.080012 Rho 0.1691080E+00 |GRAD(Rho)| 0.9450782E-09 GRAD(Rho)x 0.7424758E-09 GRAD(Rho)y 0.5145725E-09 GRAD(Rho)z -0.2777003E-09 Laplacian 0.6549666E+00 (-1/4)Del**2(Rho)) -0.1637417E+00 Diamond 0.1542318E+01 Metallicity 0.5440862E+01 Ellipticity 0.4024913E-01 Gb(Abramov) 0.2576437E+00 Vb(Abramov) -0.3515458E+00 Hb(Abramov) -0.9390208E-01 Ex_ueg -0.6906702E-01 Ec_ueg -0.9677723E-02 Delta_ex -0.7253832E-01 Delta_ec 0.1626473E-01 Delta_et -0.2202677E+00 Pxc 0.7136701E+01 Qxc -0.4459854E+01 3,-1 112 3 -1 2.757431 -0.469591 -1.788190 Rho 0.1589710E+00 |GRAD(Rho)| 0.5952087E-13 GRAD(Rho)x 0.3778564E-13 GRAD(Rho)y 0.4386872E-14 GRAD(Rho)z -0.4577919E-13 Laplacian 0.6842104E+00 (-1/4)Del**2(Rho)) -0.1710526E+00 Diamond 0.1481773E+01 Metallicity 0.4698437E+01 Ellipticity 0.1811354E-01 Gb(Abramov) 0.2479817E+00 Vb(Abramov) -0.3249108E+00 Hb(Abramov) -0.7692911E-01 Ex_ueg -0.6360271E-01 Ec_ueg -0.9020239E-02 Delta_ex -0.7449276E-01 Delta_ec 0.1702745E-01 Delta_et -0.2282357E+00 Pxc 0.7051112E+01 Qxc -0.4374863E+01 3,-1 113 3 -1 2.124819 0.868768 -2.854843 Rho 0.1728344E+00 |GRAD(Rho)| 0.2647291E-15 GRAD(Rho)x 0.7188260E-16 GRAD(Rho)y -0.1871333E-15 GRAD(Rho)z 0.1729031E-15 Laplacian 0.6741917E+00 (-1/4)Del**2(Rho)) -0.1685479E+00 Diamond 0.1629085E+01 Metallicity 0.5481255E+01 Ellipticity 0.4893484E-01 Gb(Abramov) 0.2663410E+00 Vb(Abramov) -0.3641340E+00 Hb(Abramov) -0.9779304E-01 Ex_ueg -0.7110365E-01 Ec_ueg -0.9920931E-02 Delta_ex -0.7506984E-01 Delta_ec 0.1663943E-01 Delta_et -0.2258965E+00 Pxc 0.7167034E+01 Qxc -0.4511563E+01 3,-1 114 3 -1 -2.861298 2.138185 0.909252 Rho 0.1727326E+00 |GRAD(Rho)| 0.7399701E-15 GRAD(Rho)x -0.8448645E-16 GRAD(Rho)y -0.2390937E-15 GRAD(Rho)z 0.6951633E-15 Laplacian 0.6740027E+00 (-1/4)Del**2(Rho)) -0.1685007E+00 Diamond 0.1627480E+01 Metallicity 0.5477411E+01 Ellipticity 0.4877958E-01 Gb(Abramov) 0.2661584E+00 Vb(Abramov) -0.3638161E+00 Hb(Abramov) -0.9765769E-01 Ex_ueg -0.7104783E-01 Ec_ueg -0.9914277E-02 Delta_ex -0.7503777E-01 Delta_ec 0.1663735E-01 Delta_et -0.2258530E+00 Pxc 0.7166213E+01 Qxc -0.4510200E+01 3,-1 115 3 -1 -1.802878 2.762838 -0.440288 Rho 0.1589487E+00 |GRAD(Rho)| 0.1632664E-12 GRAD(Rho)x -0.9320539E-13 GRAD(Rho)y 0.1082905E-13 GRAD(Rho)z 0.1336092E-12 Laplacian 0.6840820E+00 (-1/4)Del**2(Rho)) -0.1710205E+00 Diamond 0.1481126E+01 Metallicity 0.4698219E+01 Ellipticity 0.1821072E-01 Gb(Abramov) 0.2479290E+00 Vb(Abramov) -0.3248374E+00 Hb(Abramov) -0.7690846E-01 Ex_ueg -0.6359081E-01 Ec_ueg -0.9018798E-02 Delta_ex -0.7447509E-01 Delta_ec 0.1702290E-01 Delta_et -0.2281657E+00 Pxc 0.7050918E+01 Qxc -0.4374994E+01 3,-1 116 3 -1 -1.818033 3.206268 1.116048 Rho 0.1995523E+00 |GRAD(Rho)| 0.3136865E-15 GRAD(Rho)x -0.3607683E-16 GRAD(Rho)y 0.7589415E-16 GRAD(Rho)z 0.3022214E-15 Laplacian 0.7488809E+00 (-1/4)Del**2(Rho)) -0.1872202E+00 Diamond 0.2162750E+01 Metallicity 0.6270399E+01 Ellipticity 0.5248595E-01 Gb(Abramov) 0.3204710E+00 Vb(Abramov) -0.4537219E+00 Hb(Abramov) -0.1332508E+00 Ex_ueg -0.8612465E-01 Ec_ueg -0.1168806E-01 Delta_ex -0.8654854E-01 Delta_ec 0.1793954E-01 Delta_et -0.2476213E+00 Pxc 0.7368599E+01 Qxc -0.4824456E+01 3,-1 117 3 -1 -0.404060 -0.405136 -0.376032 Rho 0.2378024E+00 |GRAD(Rho)| 0.2022194E-14 GRAD(Rho)x 0.1394820E-14 GRAD(Rho)y 0.1032344E-14 GRAD(Rho)z 0.1038273E-14 Laplacian 0.1163094E+01 (-1/4)Del**2(Rho)) -0.2907734E+00 Diamond 0.4142306E+01 Metallicity 0.5407863E+01 Ellipticity 0.1760662E-04 Gb(Abramov) 0.4559260E+00 Vb(Abramov) -0.6210787E+00 Hb(Abramov) -0.1651526E+00 Ex_ueg -0.1088112E+00 Ec_ueg -0.1428733E-01 Delta_ex -0.1405874E+00 Delta_ec 0.2647634E-01 Delta_et -0.3697347E+00 Pxc 0.7615918E+01 Qxc -0.5309927E+01 3,-1 118 3 -1 -2.932117 -0.589110 1.635156 Rho 0.1664295E+00 |GRAD(Rho)| 0.1117734E-12 GRAD(Rho)x 0.4706832E-13 GRAD(Rho)y 0.6849545E-13 GRAD(Rho)z 0.7474116E-13 Laplacian 0.6618961E+00 (-1/4)Del**2(Rho)) -0.1654740E+00 Diamond 0.1550017E+01 Metallicity 0.5242526E+01 Ellipticity 0.1320672E+00 Gb(Abramov) 0.2548997E+00 Vb(Abramov) -0.3443253E+00 Hb(Abramov) -0.8942564E-01 Ex_ueg -0.6761227E-01 Ec_ueg -0.9503406E-02 Delta_ex -0.7319687E-01 Delta_ec 0.1682901E-01 Delta_et -0.2283301E+00 Pxc 0.7114531E+01 Qxc -0.4349446E+01 3,-1 119 3 -1 1.052521 -3.885574 -1.459023 Rho 0.3293283E+00 |GRAD(Rho)| 0.3303794E-14 GRAD(Rho)x -0.2004865E-14 GRAD(Rho)y 0.1967325E-14 GRAD(Rho)z 0.1739311E-14 Laplacian -0.1794582E+01 (-1/4)Del**2(Rho)) 0.4486454E+00 Diamond 0.6366128E+01 Metallicity -0.6030662E+01 Ellipticity 0.4930080E-02 Gb(Abramov) 0.1518412E+00 Vb(Abramov) -0.7523278E+00 Hb(Abramov) -0.6004866E+00 Ex_ueg -0.1679669E+00 Ec_ueg -0.2083343E-01 Delta_ex 0.1811741E+00 Delta_ec 0.6182957E-01 Delta_et -0.1488016E+01 Pxc 0.8062377E+01 Qxc 0.2930218E+01 3,-1 120 3 -1 2.739748 1.988762 0.585497 Rho 0.1240646E+00 |GRAD(Rho)| 0.1349824E-14 GRAD(Rho)x -0.4438114E-15 GRAD(Rho)y 0.1080909E-14 GRAD(Rho)z -0.6757900E-15 Laplacian 0.5195638E+00 (-1/4)Del**2(Rho)) -0.1298910E+00 Diamond 0.8521213E+00 Metallicity 0.4093114E+01 Ellipticity 0.3608229E-01 Gb(Abramov) 0.1752037E+00 Vb(Abramov) -0.2205165E+00 Hb(Abramov) -0.4531277E-01 Ex_ueg -0.4569992E-01 Ec_ueg -0.6804586E-02 Delta_ex -0.5346295E-01 Delta_ec 0.1412162E-01 Delta_et -0.1831030E+00 Pxc 0.6716047E+01 Qxc -0.3785892E+01 3,-1 121 3 -1 2.971524 2.193125 -0.735831 Rho 0.1016261E+00 |GRAD(Rho)| 0.7331991E-13 GRAD(Rho)x -0.3501431E-13 GRAD(Rho)y 0.4359148E-13 GRAD(Rho)z 0.4742985E-13 Laplacian 0.4097598E+00 (-1/4)Del**2(Rho)) -0.1024400E+00 Diamond 0.5243030E+00 Metallicity 0.3721856E+01 Ellipticity 0.2492177E-01 Gb(Abramov) 0.1318378E+00 Vb(Abramov) -0.1612356E+00 Hb(Abramov) -0.2939780E-01 Ex_ueg -0.3502614E-01 Ec_ueg -0.5423663E-02 Delta_ex -0.4016068E-01 Delta_ec 0.1152482E-01 Delta_et -0.1437936E+00 Pxc 0.6458024E+01 Qxc -0.3484712E+01 3,-1 122 3 -1 -3.871813 -1.494773 1.110998 Rho 0.3292862E+00 |GRAD(Rho)| 0.1915879E-11 GRAD(Rho)x -0.3965594E-12 GRAD(Rho)y 0.1550159E-11 GRAD(Rho)z 0.1053727E-11 Laplacian -0.1794447E+01 (-1/4)Del**2(Rho)) 0.4486117E+00 Diamond 0.6364817E+01 Metallicity -0.6029829E+01 Ellipticity 0.4939533E-02 Gb(Abramov) 0.1517675E+00 Vb(Abramov) -0.7521468E+00 Hb(Abramov) -0.6003792E+00 Ex_ueg -0.1679383E+00 Ec_ueg -0.2083031E-01 Delta_ex 0.1811510E+00 Delta_ec 0.6182580E-01 Delta_et -0.1487843E+01 Pxc 0.8062209E+01 Qxc 0.2930022E+01 3,-1 123 3 -1 0.815394 1.765684 -2.933174 Rho 0.1239770E+00 |GRAD(Rho)| 0.4224311E-15 GRAD(Rho)x 0.3938229E-15 GRAD(Rho)y -0.8934504E-16 GRAD(Rho)z -0.1239717E-15 Laplacian 0.4796523E+00 (-1/4)Del**2(Rho)) -0.1199131E+00 Diamond 0.7861292E+00 Metallicity 0.4428486E+01 Ellipticity 0.1361347E-01 Gb(Abramov) 0.1684476E+00 Vb(Abramov) -0.2169822E+00 Hb(Abramov) -0.4853454E-01 Ex_ueg -0.4565692E-01 Ec_ueg -0.6799128E-02 Delta_ex -0.4934947E-01 Delta_ec 0.1304203E-01 Delta_et -0.1690893E+00 Pxc 0.6715115E+01 Qxc -0.3783878E+01 3,-1 124 3 -1 2.517258 -1.833624 -0.680101 Rho 0.1356010E+00 |GRAD(Rho)| 0.1207397E-12 GRAD(Rho)x -0.1976901E-13 GRAD(Rho)y -0.8780604E-13 GRAD(Rho)z 0.8048209E-13 Laplacian 0.5757067E+00 (-1/4)Del**2(Rho)) -0.1439267E+00 Diamond 0.1051288E+01 Metallicity 0.4284006E+01 Ellipticity 0.3322036E-01 Gb(Abramov) 0.1987149E+00 Vb(Abramov) -0.2535031E+00 Hb(Abramov) -0.5478823E-01 Ex_ueg -0.5145200E-01 Ec_ueg -0.7528244E-02 Delta_ex -0.6052371E-01 Delta_ec 0.1533494E-01 Delta_et -0.2018411E+00 Pxc 0.6834529E+01 Qxc -0.3946784E+01 3,-1 125 3 -1 0.347195 -0.375296 0.365622 Rho 0.1818924E+00 |GRAD(Rho)| 0.6736163E-13 GRAD(Rho)x -0.4176245E-13 GRAD(Rho)y 0.3329869E-13 GRAD(Rho)z -0.4104490E-13 Laplacian 0.5369608E+00 (-1/4)Del**2(Rho)) -0.1342402E+00 Diamond 0.1532157E+01 Metallicity 0.7493674E+01 Ellipticity 0.7787102E-02 Gb(Abramov) 0.2571522E+00 Vb(Abramov) -0.3800642E+00 Hb(Abramov) -0.1229120E+00 Ex_ueg -0.7611515E-01 Ec_ueg -0.1051547E-01 Delta_ex -0.6173578E-01 Delta_ec 0.1517564E-01 Delta_et -0.2134923E+00 Pxc 0.7238394E+01 Qxc -0.4068084E+01 3,-1 126 3 -1 3.480229 0.121918 2.994133 Rho 0.2604570E+00 |GRAD(Rho)| 0.4556695E-15 GRAD(Rho)x -0.4521123E-15 GRAD(Rho)y -0.5448116E-16 GRAD(Rho)z 0.1615461E-16 Laplacian 0.9329336E+00 (-1/4)Del**2(Rho)) -0.2332334E+00 Diamond 0.3628021E+01 Metallicity 0.7846134E+01 Ellipticity 0.5201139E-02 Gb(Abramov) 0.4604857E+00 Vb(Abramov) -0.6877380E+00 Hb(Abramov) -0.2272523E+00 Ex_ueg -0.1228475E+00 Ec_ueg -0.1586470E-01 Delta_ex -0.1151007E+00 Delta_ec 0.1999447E-01 Delta_et -0.2769293E+00 Pxc 0.7743452E+01 Qxc -0.5756624E+01 3,-1 127 3 -1 3.471868 0.172085 -2.980962 Rho 0.2599694E+00 |GRAD(Rho)| 0.3756410E-10 GRAD(Rho)x -0.2633352E-10 GRAD(Rho)y 0.7829361E-11 GRAD(Rho)z 0.2561851E-10 Laplacian 0.9398207E+00 (-1/4)Del**2(Rho)) -0.2349552E+00 Diamond 0.3639322E+01 Metallicity 0.7764350E+01 Ellipticity 0.6360714E-02 Gb(Abramov) 0.4606825E+00 Vb(Abramov) -0.6864098E+00 Hb(Abramov) -0.2257273E+00 Ex_ueg -0.1225410E+00 Ec_ueg -0.1583045E-01 Delta_ex -0.1158584E+00 Delta_ec 0.2009191E-01 Delta_et -0.2779706E+00 Pxc 0.7740838E+01 Qxc -0.5766421E+01 3,-1 128 3 -1 1.781128 -2.944631 0.854885 Rho 0.1239339E+00 |GRAD(Rho)| 0.4124946E-12 GRAD(Rho)x -0.2068398E-12 GRAD(Rho)y -0.1487013E-12 GRAD(Rho)z 0.3244333E-12 Laplacian 0.4795692E+00 (-1/4)Del**2(Rho)) -0.1198923E+00 Diamond 0.7856813E+00 Metallicity 0.4426685E+01 Ellipticity 0.1359447E-01 Gb(Abramov) 0.1683825E+00 Vb(Abramov) -0.2168726E+00 Hb(Abramov) -0.4849015E-01 Ex_ueg -0.4563575E-01 Ec_ueg -0.6796439E-02 Delta_ex -0.4933705E-01 Delta_ec 0.1304122E-01 Delta_et -0.1690692E+00 Pxc 0.6714655E+01 Qxc -0.3783162E+01 3,-1 129 3 -1 1.591032 -2.943545 -0.564596 Rho 0.1663693E+00 |GRAD(Rho)| 0.9195338E-09 GRAD(Rho)x -0.6577020E-09 GRAD(Rho)y -0.3498086E-09 GRAD(Rho)z -0.5390775E-09 Laplacian 0.6613941E+00 (-1/4)Del**2(Rho)) -0.1653485E+00 Diamond 0.1548193E+01 Metallicity 0.5243344E+01 Ellipticity 0.1320234E+00 Gb(Abramov) 0.2547289E+00 Vb(Abramov) -0.3441092E+00 Hb(Abramov) -0.8938034E-01 Ex_ueg -0.6757967E-01 Ec_ueg -0.9499493E-02 Delta_ex -0.7313500E-01 Delta_ec 0.1681817E-01 Delta_et -0.2281734E+00 Pxc 0.7114029E+01 Qxc -0.4348572E+01 3,-1 130 3 -1 0.341452 0.342662 -0.354517 Rho 0.1818418E+00 |GRAD(Rho)| 0.2509961E-13 GRAD(Rho)x -0.1530353E-13 GRAD(Rho)y -0.1512131E-13 GRAD(Rho)z 0.1292820E-13 Laplacian 0.5364288E+00 (-1/4)Del**2(Rho)) -0.1341072E+00 Diamond 0.1530166E+01 Metallicity 0.7497631E+01 Ellipticity 0.7675937E-02 Gb(Abramov) 0.2569858E+00 Vb(Abramov) -0.3798645E+00 Hb(Abramov) -0.1228786E+00 Ex_ueg -0.7608694E-01 Ec_ueg -0.1051214E-01 Delta_ex -0.6167072E-01 Delta_ec 0.1516215E-01 Delta_et -0.2132952E+00 Pxc 0.7238005E+01 Qxc -0.4067412E+01 3,-1 131 3 -1 1.713847 2.916040 0.696272 Rho 0.1718756E+00 |GRAD(Rho)| 0.6971583E-15 GRAD(Rho)x -0.3728842E-15 GRAD(Rho)y 0.1491659E-15 GRAD(Rho)z 0.5698567E-15 Laplacian 0.7290424E+00 (-1/4)Del**2(Rho)) -0.1822606E+00 Diamond 0.1736673E+01 Metallicity 0.5022086E+01 Ellipticity 0.2528593E-01 Gb(Abramov) 0.2740618E+00 Vb(Abramov) -0.3658630E+00 Hb(Abramov) -0.9180120E-01 Ex_ueg -0.7057823E-01 Ec_ueg -0.9858278E-02 Delta_ex -0.8095475E-01 Delta_ec 0.1782295E-01 Delta_et -0.2412632E+00 Pxc 0.7159285E+01 Qxc -0.4542163E+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 67 52 66 99 106 75 55 62 96 97 123 88 60 90 87 89 111 98 91 124 129 76 128 101 108 120 131 121 109 95 51 115 114 116 80 118 103 45 110 104 70 126 92 73 77 100 72 112 127 93 113 125 82 81 86 117 130 102 122 83 119 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 2.488509 1.882576 1.811087 1.865473 1.713576 1.705587 2.369672 1.883640 1.946790 1.705528 1.998091 2.022742 2.495244 1.713619 1.855791 1.986365 1.877062 2.071498 2.368640 1.946581 1.883998 2.022435 1.998198 1.713522 2.495793 1.986009 1.855703 2.071667 1.877193 1.713539 2.487172 1.882925 1.865815 1.810942 2.369867 1.883807 1.947021 1.997517 2.022591 1.705477 2.496400 1.713502 1.855763 1.986012 1.877210 2.071049 2.487083 1.882853 1.713569 1.810998 1.865605 1.605086 2.976873 2.974196 2.974877 1.481055 1.605227 1.605247 0.981300 0.981300 0.981270 2.489653 1.882748 1.811463 1.865976 1.713590 1.705609 2.371024 1.884834 1.946999 1.705550 1.999068 2.023525 2.496155 1.713627 1.856233 1.986660 1.877654 2.072532 2.369991 1.946789 1.885178 2.023218 1.999175 1.713531 2.496702 1.986302 1.856146 2.072701 1.877786 1.713554 2.488320 1.883087 1.866318 1.811319 2.371221 1.884988 1.947230 1.998497 2.023374 1.705500 2.497307 1.713510 1.856206 1.986307 1.877801 2.072082 2.488229 1.883013 1.713583 1.811374 1.866108 1.605144 2.984114 2.981349 2.982064 1.481056 1.605286 1.605305 0.981562 0.981563 0.981532 29 27 24 23 21 21 27 25 23 21 23 25 29 23 22 23 24 25 27 23 23 25 23 23 29 23 22 25 26 21 29 23 23 23 27 23 23 25 25 21 29 23 22 25 25 25 29 23 21 24 23 21 33 33 33 20 21 21 20 22 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 W O W W W W W O O W W 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 2.5970 -0.6582 2.5711 2.5435 2.5712 2.5435 2.5972 -0.6868 -0.6908 2.5713 2.5435 2.5970 -1.0811 -0.8069 -1.0812 -1.0814 -0.6598 -0.9828 -0.6868 -0.9373 -0.6868 -0.9374 -0.6595 -0.9827 -0.9828 -0.6581 -0.9373 -0.6598 -0.9410 -0.6910 -0.8975 -0.9388 -0.8977 -0.9386 -0.9409 2.1421 -0.6580 -0.8974 -0.9387 -0.9410 -0.6910 0.3173 0.3173 0.3174 2.0596 1.9867 2.1000 2.0822 2.0999 2.0822 2.0596 1.9829 1.9838 2.0999 2.0821 2.0597 1.8940 1.9229 1.8940 1.8940 1.8867 1.9305 1.9829 1.9390 1.9829 1.9390 1.8867 1.9305 1.9305 1.9867 1.9390 1.8867 1.9505 1.9838 1.9590 1.9510 1.9590 1.9510 1.9505 2.5580 1.9867 1.9590 1.9510 1.9505 1.9838 0.5862 0.5861 0.5861 6.0664 4.6287 6.0922 6.0769 6.0921 6.0769 6.0662 4.6632 4.6659 6.0921 6.0769 6.0663 5.1494 4.8391 5.1495 5.1497 4.7398 5.0235 4.6632 4.9655 4.6631 4.9655 4.7395 5.0234 5.0234 4.6286 4.9654 4.7397 4.9570 4.6661 4.8987 4.9516 4.8989 4.9514 4.9569 7.4765 4.6285 4.8986 4.9515 4.9571 4.6662 0.0965 0.0965 0.0966 3.2499 0.0428 3.2082 3.2689 3.2081 3.2689 3.2498 0.0408 0.0411 3.2080 3.2690 3.2499 0.0377 0.0449 0.0377 0.0377 0.0334 0.0288 0.0408 0.0329 0.0408 0.0329 0.0334 0.0288 0.0288 0.0428 0.0329 0.0334 0.0334 0.0411 0.0399 0.0361 0.0399 0.0362 0.0334 0.8234 0.0429 0.0399 0.0362 0.0334 0.0411 0.0000 0.0000 0.0000 14.0271 0.0000 14.0286 14.0285 14.0286 14.0285 14.0271 0.0000 0.0000 14.0286 14.0285 14.0271 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 W W W W W O O W W 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 2.501699 -0.666927 2.558623 2.525080 2.558670 2.525062 2.501836 -0.702625 -0.705083 2.558669 2.525098 2.501673 -1.051792 -0.879429 -1.051849 -1.051923 -0.500187 -0.933347 -0.702619 -0.909276 -0.702583 -0.909261 -0.500121 -0.933305 -0.933283 -0.666839 -0.909133 -0.500155 -0.898786 -0.705236 -0.852539 -0.883952 -0.852648 -0.883926 -0.898714 1.973310 -0.666697 -0.852458 -0.883959 -0.898843 -0.705281 0.154437 0.154379 0.154236 1.976835 -0.528581 1.974425 1.961874 1.974380 1.961950 1.977030 -0.565465 -0.563336 1.974487 1.961944 1.976775 -0.809590 -0.773712 -0.809601 -0.809653 -0.667942 -0.679860 -0.565459 -0.685119 -0.565440 -0.685196 -0.667688 -0.679891 -0.679893 -0.528438 -0.685150 -0.667790 -0.716806 -0.563504 -0.695593 -0.694344 -0.695610 -0.694399 -0.716722 1.565556 -0.528330 -0.695519 -0.694448 -0.716938 -0.563509 0.429445 0.429538 0.429284 2.091347 -0.529602 2.120029 2.044337 2.119685 2.044398 2.092100 -0.536712 -0.557081 2.120266 2.044449 2.091372 -0.853612 -0.774953 -0.853764 -0.853913 -0.654823 -0.799942 -0.536710 -0.754109 -0.536663 -0.754124 -0.656836 -0.799837 -0.799645 -0.529594 -0.754023 -0.654286 -0.775451 -0.557083 -0.721353 -0.756881 -0.721345 -0.756394 -0.775298 1.562682 -0.529601 -0.721356 -0.756820 -0.775598 -0.557110 0.422252 0.420988 0.420614 -8.24623560 -8.22213514 -8.11901815 14.19585727 0.10486414 -0.63324217 -0.88690632 0.14328885 -0.89372418 -0.24815298 -328.8253 307.2403 -35.9032 -294.5628 -1.8649 -353.9160 Nov01-2023 02:23:26 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 0 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Nov01-2023 02:23:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Nov01-2023 02:23:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov01-2023 02:23:29 Nodes: 1 Procs: 1 Nov01-2023 02:23:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Nov01-2023 02:23:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -13.00031957 -13.00220113 -13.00426977 -13.00498784 -13.00571225 -13.00605232 -13.00608414 -13.00608543 -13.00608416 -13.00604740 -13.00608813 -13.00612600 -13.00614624 -13.00617798 -13.00617093 -13.00617383 -13.00617239 GEOMETRY CONVERGED