ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 1.04 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 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.06 1.38 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.06 0.06 1.54 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 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.13 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 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Jun10-2024 15:29:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:10 Hydrogen (TZP) c10-2 c10-2 c10-2 c10-2 c10-2 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 2.20 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 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Jun10-2024 15:29:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:10 Nodes: 1 Procs: 1 Jun10-2024 15:29:15 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:31 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1873.8629999999978 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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 2019.304 Jun10-2024 15:29:15 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun10-2024 15:29:04 1 1 Oxygen TZP 1s t21.Mo ADF 2019.304 Jun10-2024 15:28:52 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:41 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:30 1 1 Hydrogen TZP 1 1 -11.99199815 0.27053813 0.00100000 F 0.10708087 0.00066667 F 0.27053813 0.10708087 0.17577593 0.01000000 F 0.05345763 0.00666667 F Cartesian 1873.8629999999978 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -8.263 -8.216 -8.199 -8.135 -8.130 -8.110 -8.043 -8.016 -7.352 -7.332 -5.484 -5.302 -4.868 -4.716 -4.635 -4.457 -4.315 -4.267 -4.134 -4.096 A A A A A A A A A A A A A A A A A A A A 0.00000000060513 0.00037255379115 0.00022593248701 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 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 33 1 1 1 0.405831 -2.340435 2.797017 0.007294 2.352560 -2.542720 2.390957 -2.564887 0.025334 -2.575855 0.019281 2.366081 2.800495 -0.016421 2.412363 3.653289 -3.696963 -0.192795 3.532500 4.048663 0.268008 -3.530230 3.986740 0.020994 0.934625 -0.999564 0.934105 -1.137035 -1.184193 -1.054577 0.879500 0.898085 -1.015116 -1.039143 0.896673 0.930416 -3.363889 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0.4361414E+07 3,-3 3 3 -3 2.390957 -2.564887 0.025334 Rho 0.4361414E+07 3,-3 4 3 -3 -2.575855 0.019281 2.366081 Rho 0.4361414E+07 3,-3 5 3 -3 2.800495 -0.016421 2.412363 Rho 0.4361414E+07 3,-3 6 3 -3 3.653289 -3.696963 -0.192795 Rho 0.3195082E+03 3,-3 7 3 -3 3.532500 4.048663 0.268008 Rho 0.3196284E+03 3,-3 8 3 -3 -3.530230 3.986740 0.020994 Rho 0.3196208E+03 3,-3 9 3 -3 0.934625 -0.999564 0.934105 Rho 0.3189831E+03 3,-3 10 3 -3 -1.137035 -1.184193 -1.054577 Rho 0.3194307E+03 3,-3 11 3 -3 0.879500 0.898085 -1.015116 Rho 0.3189952E+03 3,-3 12 3 -3 -1.039143 0.896673 0.930416 Rho 0.3189963E+03 3,-3 13 3 -3 -3.363889 -1.064845 1.051655 Rho 0.3187363E+03 3,-3 14 3 -3 2.735544 -1.186549 -1.274217 Rho 0.3188649E+03 3,-3 15 3 -3 4.073299 0.270848 3.522782 Rho 0.3194779E+03 3,-3 16 3 -3 3.067328 1.284156 1.122688 Rho 0.3189522E+03 3,-3 17 3 -3 0.275889 3.539320 4.076538 Rho 0.3196318E+03 3,-3 18 3 -3 1.323122 1.146005 3.071714 Rho 0.3189885E+03 3,-3 19 3 -3 -1.075016 0.978560 -3.246135 Rho 0.3187417E+03 3,-3 20 3 -3 -1.177533 -1.285797 2.698663 Rho 0.3187934E+03 3,-3 21 3 -3 -1.289224 2.735579 -1.155246 Rho 0.3188730E+03 3,-3 22 3 -3 -0.232914 3.608646 -3.680096 Rho 0.3195079E+03 3,-3 23 3 -3 1.127410 3.069977 1.296981 Rho 0.3190548E+03 3,-3 24 3 -3 1.030126 -3.305831 -1.048613 Rho 0.3187378E+03 3,-3 25 3 -3 3.396941 -1.484609 1.424006 Rho 0.3190133E+03 3,-3 26 3 -3 3.973348 -0.017298 -3.537600 Rho 0.3196148E+03 3,-3 27 3 -3 3.569378 1.695764 -1.384194 Rho 0.3192421E+03 3,-3 28 3 -3 -3.370698 1.615381 1.484417 Rho 0.3190961E+03 3,-3 29 3 -3 1.715487 -1.348298 3.568385 Rho 0.3190823E+03 3,-3 30 3 -3 1.590107 1.430118 -3.364914 Rho 0.3191021E+03 3,-3 31 3 -3 -1.461848 1.425529 3.404847 Rho 0.3191302E+03 3,-3 32 3 -3 -3.646023 -0.191650 3.683389 Rho 0.3195166E+03 3,-3 33 3 -3 -1.370706 3.584059 1.729286 Rho 0.3192372E+03 3,-3 34 3 -3 1.431529 -3.362926 1.613743 Rho 0.3190202E+03 3,-3 35 3 -3 1.420908 3.367106 -1.482520 Rho 0.3191072E+03 3,-3 36 3 -3 0.006390 -3.497814 4.000092 Rho 0.3194661E+03 3,-3 37 3 -3 -0.006820 2.415688 2.828548 Rho 0.1240647E+06 3,-3 38 3 -3 2.407614 2.798274 -0.001103 Rho 0.1240647E+06 3,-3 39 3 -3 -2.358914 2.815085 0.430977 Rho 0.1240648E+06 3,-3 40 3 -3 2.801450 0.396465 -2.367155 Rho 0.1240648E+06 3,-3 41 3 -3 -0.194001 -0.194409 -0.161146 Rho 0.4276112E+05 3,-3 42 3 -3 -1.559619 1.119665 -4.087274 Rho 0.4487865E+00 3,-3 43 3 -3 -4.192878 -1.557791 1.231667 Rho 0.4471590E+00 3,-3 44 3 -3 1.165488 -4.179246 -1.473674 Rho 0.4490553E+00 3,-3 45 3 -1 0.043851 -2.198832 -0.992817 Rho 0.7828855E-02 |GRAD(Rho)| 0.8902706E-13 GRAD(Rho)x 0.6258136E-13 GRAD(Rho)y -0.6330837E-13 GRAD(Rho)z -0.1200185E-14 Laplacian 0.3144179E-01 (-1/4)Del**2(Rho)) -0.7860448E-02 Diamond 0.1773612E-02 Metallicity 0.6765028E+00 Ellipticity 0.3435686E+00 Gb(Abramov) 0.6126568E-02 Vb(Abramov) -0.4392688E-02 Hb(Abramov) 0.1733880E-02 Ex_ueg -0.1148108E-02 Ec_ueg -0.2706101E-03 Delta_ex -0.1930459E-02 Delta_ec 0.1384579E-02 Delta_et -0.8450787E-02 Pxc 0.4242664E+01 Qxc -0.1394257E+01 3,-1 46 3 -1 -4.010436 -1.448001 1.195189 Rho 0.3289946E+00 |GRAD(Rho)| 0.7748209E-15 GRAD(Rho)x -0.4086341E-15 GRAD(Rho)y 0.6241087E-15 GRAD(Rho)z -0.2094134E-15 Laplacian -0.1807739E+01 (-1/4)Del**2(Rho)) 0.4519348E+00 Diamond 0.6406668E+01 Metallicity -0.5976661E+01 Ellipticity 0.4334990E-02 Gb(Abramov) 0.1488870E+00 Vb(Abramov) -0.7497087E+00 Hb(Abramov) -0.6008217E+00 Ex_ueg -0.1677400E+00 Ec_ueg -0.2080871E-01 Delta_ex 0.1824244E+00 Delta_ec 0.6229300E-01 Delta_et -0.1498507E+01 Pxc 0.8061047E+01 Qxc 0.2928489E+01 3,-1 47 3 -1 -1.675796 1.813395 0.661274 Rho 0.4711920E-01 |GRAD(Rho)| 0.1205557E-11 GRAD(Rho)x -0.2615538E-12 GRAD(Rho)y 0.1039426E-11 GRAD(Rho)z -0.5518617E-12 Laplacian 0.1915195E+00 (-1/4)Del**2(Rho)) -0.4787987E-01 Diamond 0.8981567E-01 Metallicity 0.2211719E+01 Ellipticity 0.3796595E-01 Gb(Abramov) 0.4956939E-01 Vb(Abramov) -0.5125890E-01 Hb(Abramov) -0.1689514E-02 Ex_ueg -0.1256943E-01 Ec_ueg -0.2256263E-02 Delta_ex -0.1554299E-01 Delta_ec 0.5730180E-02 Delta_et -0.5949528E-01 Pxc 0.5570905E+01 Qxc -0.2712479E+01 3,-1 48 3 -1 -3.155014 -0.092288 3.081767 Rho 0.2618862E+00 |GRAD(Rho)| 0.2310749E-15 GRAD(Rho)x 0.1705450E-15 GRAD(Rho)y 0.2097931E-16 GRAD(Rho)z -0.1544988E-15 Laplacian 0.9860466E+00 (-1/4)Del**2(Rho)) -0.2465117E+00 Diamond 0.3845713E+01 Metallicity 0.7491522E+01 Ellipticity 0.1767613E-02 Gb(Abramov) 0.4721323E+00 Vb(Abramov) -0.6977530E+00 Hb(Abramov) -0.2256207E+00 Ex_ueg -0.1237471E+00 Ec_ueg -0.1596515E-01 Delta_ex -0.1217619E+00 Delta_ec 0.2097664E-01 Delta_et -0.2899484E+00 Pxc 0.7751079E+01 Qxc -0.5804643E+01 3,-1 49 3 +1 -0.589257 -0.623786 1.464082 Rho 0.1124760E-01 |GRAD(Rho)| 0.8639463E-17 GRAD(Rho)x -0.1698784E-17 GRAD(Rho)y -0.5595645E-17 GRAD(Rho)z -0.6359497E-17 Laplacian 0.4524661E-01 (-1/4)Del**2(Rho)) -0.1131165E-01 Diamond 0.1651119E-02 Metallicity 0.8599245E+00 Ellipticity -0.1449742E+01 Gb(Abramov) 0.9162295E-02 Vb(Abramov) -0.7012939E-02 Hb(Abramov) 0.2149356E-02 Ex_ueg -0.1861222E-02 Ec_ueg -0.4249480E-03 Delta_ex -0.2184001E-02 Delta_ec 0.5828374E-03 Delta_et -0.4304975E-02 Pxc 0.4379883E+01 Qxc -0.3747187E+01 3,+1 50 3 -1 -2.973935 0.869096 1.890046 Rho 0.1282893E+00 |GRAD(Rho)| 0.3733315E-15 GRAD(Rho)x 0.4279210E-16 GRAD(Rho)y -0.3041187E-15 GRAD(Rho)z 0.2122665E-15 Laplacian 0.4850304E+00 (-1/4)Del**2(Rho)) -0.1212576E+00 Diamond 0.8313943E+00 Metallicity 0.4636197E+01 Ellipticity 0.2247326E-01 Gb(Abramov) 0.1745341E+00 Vb(Abramov) -0.2278106E+00 Hb(Abramov) -0.5327648E-01 Ex_ueg -0.4778657E-01 Ec_ueg -0.7068570E-02 Delta_ex -0.5035007E-01 Delta_ec 0.1315095E-01 Delta_et -0.1716257E+00 Pxc 0.6760429E+01 Qxc -0.3828627E+01 3,-1 51 3 -1 -2.878583 2.165674 0.986252 Rho 0.1537714E+00 |GRAD(Rho)| 0.5685662E-14 GRAD(Rho)x -0.8856576E-15 GRAD(Rho)y 0.5393879E-14 GRAD(Rho)z 0.1564748E-14 Laplacian 0.5865689E+00 (-1/4)Del**2(Rho)) -0.1466422E+00 Diamond 0.1227046E+01 Metallicity 0.5185056E+01 Ellipticity 0.5969853E-01 Gb(Abramov) 0.2244862E+00 Vb(Abramov) -0.3023302E+00 Hb(Abramov) -0.7784396E-01 Ex_ueg -0.6084420E-01 Ec_ueg -0.8685375E-02 Delta_ex -0.6340121E-01 Delta_ec 0.1483168E-01 Delta_et -0.1982094E+00 Pxc 0.7005363E+01 Qxc -0.4274717E+01 3,-1 52 3 +1 -1.970572 -0.702092 0.423519 Rho 0.6558960E-02 |GRAD(Rho)| 0.7887177E-17 GRAD(Rho)x 0.5105427E-17 GRAD(Rho)y -0.7097569E-18 GRAD(Rho)z -0.5969792E-17 Laplacian 0.2596836E-01 (-1/4)Del**2(Rho)) -0.6492090E-02 Diamond 0.6516044E-03 Metallicity 0.6098555E+00 Ellipticity -0.1757852E+01 Gb(Abramov) 0.4987933E-02 Vb(Abramov) -0.3483775E-02 Hb(Abramov) 0.1504157E-02 Ex_ueg -0.9067725E-03 Ec_ueg -0.2146060E-03 Delta_ex -0.1219152E-02 Delta_ec 0.5627024E-03 Delta_et -0.3413687E-02 Pxc 0.4225290E+01 Qxc -0.2166601E+01 3,+1 53 3 -1 -1.826308 -0.669762 2.534424 Rho 0.1375519E+00 |GRAD(Rho)| 0.3863951E-16 GRAD(Rho)x 0.1070650E-16 GRAD(Rho)y 0.3428789E-17 GRAD(Rho)z 0.3696791E-16 Laplacian 0.5849629E+00 (-1/4)Del**2(Rho)) -0.1462407E+00 Diamond 0.1080611E+01 Metallicity 0.4317798E+01 Ellipticity 0.2782630E-01 Gb(Abramov) 0.2027335E+00 Vb(Abramov) -0.2592262E+00 Hb(Abramov) -0.5649275E-01 Ex_ueg -0.5244133E-01 Ec_ueg -0.7651481E-02 Delta_ex -0.6164143E-01 Delta_ec 0.1540715E-01 Delta_et -0.2030150E+00 Pxc 0.6853750E+01 Qxc -0.4000832E+01 3,-1 54 3 +1 -0.019098 0.050154 2.759084 Rho 0.3901750E-02 |GRAD(Rho)| 0.5645892E-14 GRAD(Rho)x -0.5464485E-14 GRAD(Rho)y -0.3788794E-15 GRAD(Rho)z -0.1368195E-14 Laplacian 0.1602534E-01 (-1/4)Del**2(Rho)) -0.4006336E-02 Diamond 0.2354939E-03 Metallicity 0.4158195E+00 Ellipticity -0.1577528E+01 Gb(Abramov) 0.2948542E-02 Vb(Abramov) -0.1890749E-02 Hb(Abramov) 0.1057793E-02 Ex_ueg -0.4536605E-03 Ec_ueg -0.9996115E-04 Delta_ex -0.7184353E-03 Delta_ec 0.4300119E-03 Delta_et -0.2198061E-02 Pxc 0.4538368E+01 Qxc -0.1670733E+01 3,+1 55 3 -1 -1.771928 0.448664 1.607035 Rho 0.6455914E-01 |GRAD(Rho)| 0.6140595E-16 GRAD(Rho)x 0.5062631E-16 GRAD(Rho)y 0.2601873E-16 GRAD(Rho)z 0.2303676E-16 Laplacian 0.2486703E+00 (-1/4)Del**2(Rho)) -0.6216758E-01 Diamond 0.1743425E+00 Metallicity 0.2879069E+01 Ellipticity 0.2696933E-01 Gb(Abramov) 0.7127585E-01 Vb(Abramov) -0.8038412E-01 Hb(Abramov) -0.9108267E-02 Ex_ueg -0.1912767E-01 Ec_ueg -0.3234189E-02 Delta_ex -0.2171691E-01 Delta_ec 0.7171397E-02 Delta_et -0.8060369E-01 Pxc 0.5914208E+01 Qxc -0.3028268E+01 3,-1 56 3 -1 -1.974033 0.762099 2.893507 Rho 0.1032338E+00 |GRAD(Rho)| 0.5590316E-14 GRAD(Rho)x -0.2480278E-14 GRAD(Rho)y -0.3735578E-14 GRAD(Rho)z -0.3338458E-14 Laplacian 0.4093010E+00 (-1/4)Del**2(Rho)) -0.1023253E+00 Diamond 0.5345745E+00 Metallicity 0.3824787E+01 Ellipticity 0.1442451E-01 Gb(Abramov) 0.1334455E+00 Vb(Abramov) -0.1645658E+00 Hb(Abramov) -0.3112029E-01 Ex_ueg -0.3576689E-01 Ec_ueg -0.5521360E-02 Delta_ex -0.4027659E-01 Delta_ec 0.1149699E-01 Delta_et -0.1439235E+00 Pxc 0.6477913E+01 Qxc -0.3503231E+01 3,-1 57 3 +1 0.465160 1.705783 0.511969 Rho 0.5903918E-02 |GRAD(Rho)| 0.1139339E-16 GRAD(Rho)x 0.8980550E-17 GRAD(Rho)y 0.3798646E-17 GRAD(Rho)z -0.5893169E-17 Laplacian 0.2254350E-01 (-1/4)Del**2(Rho)) -0.5635874E-02 Diamond 0.3784321E-03 Metallicity 0.5895117E+00 Ellipticity -0.1373712E+01 Gb(Abramov) 0.4310985E-02 Vb(Abramov) -0.2986096E-02 Hb(Abramov) 0.1324889E-02 Ex_ueg -0.7880834E-03 Ec_ueg -0.1860171E-03 Delta_ex -0.9502752E-03 Delta_ec 0.3393176E-03 Delta_et -0.2083441E-02 Pxc 0.4236618E+01 Qxc -0.2800548E+01 3,+1 58 3 +1 0.027365 2.794279 -0.013537 Rho 0.4081395E-02 |GRAD(Rho)| 0.1906820E-14 GRAD(Rho)x 0.1257297E-14 GRAD(Rho)y 0.1141628E-15 GRAD(Rho)z -0.1429032E-14 Laplacian 0.1670724E-01 (-1/4)Del**2(Rho)) -0.4176811E-02 Diamond 0.2861540E-03 Metallicity 0.4299217E+00 Ellipticity -0.2038967E+01 Gb(Abramov) 0.3083824E-02 Vb(Abramov) -0.1990837E-02 Hb(Abramov) 0.1092987E-02 Ex_ueg -0.4817220E-03 Ec_ueg -0.1075982E-03 Delta_ex -0.7865130E-03 Delta_ec 0.5033598E-03 Delta_et -0.2581015E-02 Pxc 0.4477045E+01 Qxc -0.1562527E+01 3,+1 59 3 -1 -2.201759 -1.057307 0.101927 Rho 0.7302585E-02 |GRAD(Rho)| 0.9085235E-17 GRAD(Rho)x 0.8929899E-17 GRAD(Rho)y -0.8219539E-20 GRAD(Rho)z 0.1672825E-17 Laplacian 0.2914961E-01 (-1/4)Del**2(Rho)) -0.7287403E-02 Diamond 0.1502358E-02 Metallicity 0.6497925E+00 Ellipticity 0.4048644E+00 Gb(Abramov) 0.5647486E-02 Vb(Abramov) -0.4007568E-02 Hb(Abramov) 0.1639918E-02 Ex_ueg -0.1046375E-02 Ec_ueg -0.2473096E-03 Delta_ex -0.1770043E-02 Delta_ec 0.1288569E-02 Delta_et -0.7696986E-02 Pxc 0.4231031E+01 Qxc -0.1373651E+01 3,-1 60 3 +1 -0.982212 2.145282 1.559670 Rho 0.1864597E-01 |GRAD(Rho)| 0.2418426E-16 GRAD(Rho)x 0.4979134E-17 GRAD(Rho)y -0.2334256E-16 GRAD(Rho)z -0.3900252E-17 Laplacian 0.6447067E-01 (-1/4)Del**2(Rho)) -0.1611767E-01 Diamond 0.4317892E-02 Metallicity 0.1401391E+01 Ellipticity -0.1889590E+01 Gb(Abramov) 0.1450964E-01 Vb(Abramov) -0.1290161E-01 Hb(Abramov) 0.1608029E-02 Ex_ueg -0.3651729E-02 Ec_ueg -0.7744537E-03 Delta_ex -0.3499155E-02 Delta_ec 0.7165870E-03 Delta_et -0.6033208E-02 Pxc 0.4715232E+01 Qxc -0.4883085E+01 3,+1 61 3 -1 -1.789924 2.763414 -0.402919 Rho 0.1382092E+00 |GRAD(Rho)| 0.1664993E-12 GRAD(Rho)x -0.9272571E-13 GRAD(Rho)y 0.3990789E-13 GRAD(Rho)z 0.1324059E-12 Laplacian 0.5884164E+00 (-1/4)Del**2(Rho)) -0.1471041E+00 Diamond 0.1068225E+01 Metallicity 0.4326700E+01 Ellipticity 0.1633397E-01 Gb(Abramov) 0.2041486E+00 Vb(Abramov) -0.2611931E+00 Hb(Abramov) -0.5704452E-01 Ex_ueg -0.5277575E-01 Ec_ueg -0.7693062E-02 Delta_ex -0.6179912E-01 Delta_ec 0.1498423E-01 Delta_et -0.1965919E+00 Pxc 0.6860176E+01 Qxc -0.4124278E+01 3,-1 62 3 -1 -1.828196 3.212755 1.123913 Rho 0.1909520E+00 |GRAD(Rho)| 0.1205144E-14 GRAD(Rho)x -0.6877636E-15 GRAD(Rho)y -0.8307428E-15 GRAD(Rho)z -0.5377914E-15 Laplacian 0.7051850E+00 (-1/4)Del**2(Rho)) -0.1762963E+00 Diamond 0.1921563E+01 Metallicity 0.6187529E+01 Ellipticity 0.5834374E-01 Gb(Abramov) 0.2993372E+00 Vb(Abramov) -0.4223782E+00 Hb(Abramov) -0.1230410E+00 Ex_ueg -0.8121149E-01 Ec_ueg -0.1111482E-01 Delta_ex -0.8052122E-01 Delta_ec 0.1696487E-01 Delta_et -0.2327915E+00 Pxc 0.7306596E+01 Qxc -0.4746352E+01 3,-1 63 3 +1 -0.631377 1.478130 -0.559247 Rho 0.1047363E-01 |GRAD(Rho)| 0.1431990E-16 GRAD(Rho)x 0.7803324E-17 GRAD(Rho)y -0.7307062E-17 GRAD(Rho)z 0.9527559E-17 Laplacian 0.4231935E-01 (-1/4)Del**2(Rho)) -0.1057984E-01 Diamond 0.1411966E-02 Metallicity 0.8164002E+00 Ellipticity -0.1428228E+01 Gb(Abramov) 0.8492789E-02 Vb(Abramov) -0.6405740E-02 Hb(Abramov) 0.2087049E-02 Ex_ueg -0.1692446E-02 Ec_ueg -0.3895731E-03 Delta_ex -0.2008828E-02 Delta_ec 0.5521312E-03 Delta_et -0.4001412E-02 Pxc 0.4344360E+01 Qxc -0.3638317E+01 3,+1 64 3 +1 0.485042 0.508053 1.725654 Rho 0.6006435E-02 |GRAD(Rho)| 0.7631361E-17 GRAD(Rho)x 0.2492311E-17 GRAD(Rho)y 0.5513235E-17 GRAD(Rho)z 0.4650838E-17 Laplacian 0.2314980E-01 (-1/4)Del**2(Rho)) -0.5787450E-02 Diamond 0.3932719E-03 Metallicity 0.5907819E+00 Ellipticity -0.1359446E+01 Gb(Abramov) 0.4428154E-02 Vb(Abramov) -0.3068857E-02 Hb(Abramov) 0.1359297E-02 Ex_ueg -0.8063818E-03 Ec_ueg -0.1904776E-03 Delta_ex -0.9766133E-03 Delta_ec 0.3425881E-03 Delta_et -0.2118043E-02 Pxc 0.4233473E+01 Qxc -0.2850693E+01 3,+1 65 3 +3 0.023355 2.353630 0.058536 Rho 0.3855271E-02 |GRAD(Rho)| 0.4257798E-15 GRAD(Rho)x 0.5342536E-16 GRAD(Rho)y -0.1203891E-16 GRAD(Rho)z -0.4222430E-15 Laplacian 0.1566973E-01 (-1/4)Del**2(Rho)) -0.3917432E-02 Diamond 0.1295951E-03 Metallicity 0.4168468E+00 Ellipticity -0.2361840E+00 Gb(Abramov) 0.2883783E-02 Vb(Abramov) -0.1850134E-02 Hb(Abramov) 0.1033649E-02 Ex_ueg -0.4464693E-03 Ec_ueg -0.9798801E-04 Delta_ex -0.5734581E-03 Delta_ec 0.1930360E-03 Delta_et -0.1093349E-02 Pxc 0.4556366E+01 Qxc -0.2970732E+01 3,+3 66 3 -1 -1.025170 0.023211 -2.088315 Rho 0.7365325E-02 |GRAD(Rho)| 0.5778215E-15 GRAD(Rho)x 0.2411432E-15 GRAD(Rho)y -0.9982344E-16 GRAD(Rho)z 0.5155220E-15 Laplacian 0.2906993E-01 (-1/4)Del**2(Rho)) -0.7267484E-02 Diamond 0.1451972E-02 Metallicity 0.6609302E+00 Ellipticity 0.6191516E+00 Gb(Abramov) 0.5645539E-02 Vb(Abramov) -0.4023594E-02 Hb(Abramov) 0.1621945E-02 Ex_ueg -0.1058378E-02 Ec_ueg -0.2500807E-03 Delta_ex -0.1732687E-02 Delta_ec 0.1222128E-02 Delta_et -0.7336326E-02 Pxc 0.4232147E+01 Qxc -0.1417762E+01 3,-1 67 3 +1 -0.867661 1.443097 2.101699 Rho 0.2473801E-01 |GRAD(Rho)| 0.3820355E-16 GRAD(Rho)x -0.9253590E-17 GRAD(Rho)y -0.1405125E-16 GRAD(Rho)z 0.3429934E-16 Laplacian 0.9449288E-01 (-1/4)Del**2(Rho)) -0.2362322E-01 Diamond 0.1076192E-01 Metallicity 0.1531635E+01 Ellipticity -0.2487690E+01 Gb(Abramov) 0.2177917E-01 Vb(Abramov) -0.1993513E-01 Hb(Abramov) 0.1844047E-02 Ex_ueg -0.5323592E-02 Ec_ueg -0.1075532E-02 Delta_ex -0.5704172E-02 Delta_ec 0.1324474E-02 Delta_et -0.1172804E-01 Pxc 0.4949727E+01 Qxc -0.4306745E+01 3,+1 68 3 -1 -1.451282 1.091778 -3.901751 Rho 0.3295344E+00 |GRAD(Rho)| 0.3981525E-15 GRAD(Rho)x -0.1532554E-15 GRAD(Rho)y -0.4537068E-16 GRAD(Rho)z -0.3646638E-15 Laplacian -0.1798183E+01 (-1/4)Del**2(Rho)) 0.4495459E+00 Diamond 0.6390823E+01 Metallicity -0.6024863E+01 Ellipticity 0.4287477E-02 Gb(Abramov) 0.1517115E+00 Vb(Abramov) -0.7529688E+00 Hb(Abramov) -0.6012573E+00 Ex_ueg -0.1681071E+00 Ec_ueg -0.2084869E-01 Delta_ex 0.1815573E+00 Delta_ec 0.6199821E-01 Delta_et -0.1492290E+01 Pxc 0.8063197E+01 Qxc 0.2928428E+01 3,-1 69 3 +1 -2.154592 1.416621 1.083393 Rho 0.3185247E-01 |GRAD(Rho)| 0.5205894E-14 GRAD(Rho)x -0.1688585E-14 GRAD(Rho)y 0.4720009E-14 GRAD(Rho)z -0.1404110E-14 Laplacian 0.1301069E+00 (-1/4)Del**2(Rho)) -0.3252672E-01 Diamond 0.2268576E-01 Metallicity 0.1695189E+01 Ellipticity -0.3675263E+01 Gb(Abramov) 0.3087431E-01 Vb(Abramov) -0.2922189E-01 Hb(Abramov) 0.1652418E-02 Ex_ueg -0.7457202E-02 Ec_ueg -0.1439550E-02 Delta_ex -0.8552688E-02 Delta_ec 0.2057159E-02 Delta_et -0.1924850E-01 Pxc 0.5180232E+01 Qxc -0.4157525E+01 3,+1 70 3 -1 -0.782146 1.883251 3.111903 Rho 0.1691900E+00 |GRAD(Rho)| 0.3813749E-15 GRAD(Rho)x 0.2605067E-15 GRAD(Rho)y 0.2459648E-15 GRAD(Rho)z -0.1307073E-15 Laplacian 0.6476003E+00 (-1/4)Del**2(Rho)) -0.1619001E+00 Diamond 0.1509825E+01 Metallicity 0.5507198E+01 Ellipticity 0.5483010E-01 Gb(Abramov) 0.2565360E+00 Vb(Abramov) -0.3511719E+00 Hb(Abramov) -0.9463593E-01 Ex_ueg -0.6911167E-01 Ec_ueg -0.9683065E-02 Delta_ex -0.7159512E-01 Delta_ec 0.1583692E-01 Delta_et -0.2138271E+00 Pxc 0.7137375E+01 Qxc -0.4520773E+01 3,-1 71 3 -1 -0.677439 2.547271 -1.797611 Rho 0.1392201E+00 |GRAD(Rho)| 0.4113224E-14 GRAD(Rho)x 0.2829849E-14 GRAD(Rho)y -0.3606327E-15 GRAD(Rho)z -0.2963192E-14 Laplacian 0.5887146E+00 (-1/4)Del**2(Rho)) -0.1471786E+00 Diamond 0.1099570E+01 Metallicity 0.4377353E+01 Ellipticity 0.2603641E-01 Gb(Abramov) 0.2054946E+00 Vb(Abramov) -0.2638105E+00 Hb(Abramov) -0.5831594E-01 Ex_ueg -0.5329105E-01 Ec_ueg -0.7757057E-02 Delta_ex -0.6217605E-01 Delta_ec 0.1538561E-01 Delta_et -0.2029599E+00 Pxc 0.6870009E+01 Qxc -0.4041181E+01 3,-1 72 3 -1 -0.434828 -1.773813 2.736680 Rho 0.1505159E+00 |GRAD(Rho)| 0.5330698E-15 GRAD(Rho)x 0.4556631E-15 GRAD(Rho)y -0.2480384E-15 GRAD(Rho)z 0.1225216E-15 Laplacian 0.6461976E+00 (-1/4)Del**2(Rho)) -0.1615494E+00 Diamond 0.1312734E+01 Metallicity 0.4541699E+01 Ellipticity 0.1503163E-01 Gb(Abramov) 0.2299844E+00 Vb(Abramov) -0.2984194E+00 Hb(Abramov) -0.6843499E-01 Ex_ueg -0.5913276E-01 Ec_ueg -0.8476545E-02 Delta_ex -0.6943235E-01 Delta_ec 0.1634265E-01 Delta_et -0.2175664E+00 Pxc 0.6976044E+01 Qxc -0.4248538E+01 3,-1 73 3 +1 1.703028 0.514726 0.463070 Rho 0.6223150E-02 |GRAD(Rho)| 0.3315106E-16 GRAD(Rho)x -0.2489341E-16 GRAD(Rho)y -0.1415443E-16 GRAD(Rho)z -0.1670220E-16 Laplacian 0.2402315E-01 (-1/4)Del**2(Rho)) -0.6005787E-02 Diamond 0.4239985E-03 Metallicity 0.6039492E+00 Ellipticity -0.1360819E+01 Gb(Abramov) 0.4608389E-02 Vb(Abramov) -0.3210992E-02 Hb(Abramov) 0.1397397E-02 Ex_ueg -0.8454062E-03 Ec_ueg -0.1999238E-03 Delta_ex -0.1019298E-02 Delta_ec 0.3503104E-03 Delta_et -0.2190612E-02 Pxc 0.4228641E+01 Qxc -0.2909699E+01 3,+1 74 3 -1 -0.601380 0.329557 0.361926 Rho 0.1613563E+00 |GRAD(Rho)| 0.1418329E-11 GRAD(Rho)x 0.6651901E-12 GRAD(Rho)y -0.8619598E-12 GRAD(Rho)z -0.9089587E-12 Laplacian 0.3986978E+00 (-1/4)Del**2(Rho)) -0.9967444E-01 Diamond 0.8992080E+00 Metallicity 0.8265689E+01 Ellipticity 0.7701263E-02 Gb(Abramov) 0.2037626E+00 Vb(Abramov) -0.3078508E+00 Hb(Abramov) -0.1040882E+00 Ex_ueg -0.6487830E-01 Ec_ueg -0.9174397E-02 Delta_ex -0.4375094E-01 Delta_ec 0.1021024E-01 Delta_et -0.1379536E+00 Pxc 0.7071669E+01 Qxc -0.4285004E+01 3,-1 75 3 -1 -0.654973 -0.678417 -0.598146 Rho 0.2137380E+00 |GRAD(Rho)| 0.1867388E-15 GRAD(Rho)x 0.1144917E-15 GRAD(Rho)y 0.1110223E-15 GRAD(Rho)z 0.9714451E-16 Laplacian 0.6276550E+00 (-1/4)Del**2(Rho)) -0.1569137E+00 Diamond 0.1840440E+01 Metallicity 0.8388710E+01 Ellipticity 0.3445126E-03 Gb(Abramov) 0.3239931E+00 Vb(Abramov) -0.4910725E+00 Hb(Abramov) -0.1670794E+00 Ex_ueg -0.9438307E-01 Ec_ueg -0.1264262E-01 Delta_ex -0.7302513E-01 Delta_ec 0.1333340E-01 Delta_et -0.1798263E+00 Pxc 0.7465467E+01 Qxc -0.5476858E+01 3,-1 76 3 +1 -0.718907 0.312618 -1.897530 Rho 0.6894011E-02 |GRAD(Rho)| 0.1587780E-15 GRAD(Rho)x 0.1180195E-15 GRAD(Rho)y 0.3255195E-16 GRAD(Rho)z 0.1011050E-15 Laplacian 0.2728867E-01 (-1/4)Del**2(Rho)) -0.6822169E-02 Diamond 0.7830164E-03 Metallicity 0.6305953E+00 Ellipticity -0.2028817E+01 Gb(Abramov) 0.5265117E-02 Vb(Abramov) -0.3708065E-02 Hb(Abramov) 0.1557052E-02 Ex_ueg -0.9690534E-03 Ec_ueg -0.2293088E-03 Delta_ex -0.1326188E-02 Delta_ec 0.6459554E-03 Delta_et -0.3944098E-02 Pxc 0.4225976E+01 Qxc -0.2053064E+01 3,+1 77 3 -1 -0.722147 3.002599 2.234811 Rho 0.8891841E-01 |GRAD(Rho)| 0.5982049E-13 GRAD(Rho)x -0.2729902E-13 GRAD(Rho)y -0.1417041E-13 GRAD(Rho)z -0.5130744E-13 Laplacian 0.3523016E+00 (-1/4)Del**2(Rho)) -0.8807541E-01 Diamond 0.3796124E+00 Metallicity 0.3464852E+01 Ellipticity 0.1822674E-01 Gb(Abramov) 0.1095783E+00 Vb(Abramov) -0.1310812E+00 Hb(Abramov) -0.2150290E-01 Ex_ueg -0.2931167E-01 Ec_ueg -0.4658810E-02 Delta_ex -0.3340156E-01 Delta_ec 0.1005541E-01 Delta_et -0.1219074E+00 Pxc 0.6291666E+01 Qxc -0.3321751E+01 3,-1 78 3 -1 -0.550102 1.625556 1.864883 Rho 0.2674610E-01 |GRAD(Rho)| 0.3057401E-15 GRAD(Rho)x -0.2028953E-15 GRAD(Rho)y 0.1913194E-15 GRAD(Rho)z -0.1253291E-15 Laplacian 0.1021188E+00 (-1/4)Del**2(Rho)) -0.2552970E-01 Diamond 0.2071672E-01 Metallicity 0.1614141E+01 Ellipticity 0.3340417E+00 Gb(Abramov) 0.2388789E-01 Vb(Abramov) -0.2224608E-01 Hb(Abramov) 0.1641811E-02 Ex_ueg -0.5907435E-02 Ec_ueg -0.1177023E-02 Delta_ex -0.7068501E-02 Delta_ec 0.2806704E-02 Delta_et -0.2498959E-01 Pxc 0.5018963E+01 Qxc -0.2518435E+01 3,-1 79 3 -1 -0.573294 1.636468 -2.940119 Rho 0.1655361E+00 |GRAD(Rho)| 0.2266516E-11 GRAD(Rho)x -0.1309299E-11 GRAD(Rho)y -0.1620968E-11 GRAD(Rho)z -0.8917923E-12 Laplacian 0.6573950E+00 (-1/4)Del**2(Rho)) -0.1643488E+00 Diamond 0.1532422E+01 Metallicity 0.5231280E+01 Ellipticity 0.1259521E+00 Gb(Abramov) 0.2528582E+00 Vb(Abramov) -0.3413677E+00 Hb(Abramov) -0.8850946E-01 Ex_ueg -0.6712877E-01 Ec_ueg -0.9445355E-02 Delta_ex -0.7262727E-01 Delta_ec 0.1678202E-01 Delta_et -0.2276503E+00 Pxc 0.7107066E+01 Qxc -0.4327684E+01 3,-1 80 3 -1 -0.120507 3.034328 -3.158742 Rho 0.2609523E+00 |GRAD(Rho)| 0.7247756E-15 GRAD(Rho)x 0.1374226E-15 GRAD(Rho)y -0.3983359E-15 GRAD(Rho)z 0.5896976E-15 Laplacian 0.9861617E+00 (-1/4)Del**2(Rho)) -0.2465404E+00 Diamond 0.3825800E+01 Metallicity 0.7446182E+01 Ellipticity 0.1260695E-02 Gb(Abramov) 0.4703244E+00 Vb(Abramov) -0.6941084E+00 Hb(Abramov) -0.2237840E+00 Ex_ueg -0.1231591E+00 Ec_ueg -0.1589950E-01 Delta_ex -0.1216430E+00 Delta_ec 0.2096977E-01 Delta_et -0.2896868E+00 Pxc 0.7746101E+01 Qxc -0.5800874E+01 3,-1 81 3 +1 0.410261 -1.943708 -0.609995 Rho 0.6799462E-02 |GRAD(Rho)| 0.6542496E-14 GRAD(Rho)x 0.5966778E-14 GRAD(Rho)y -0.1941042E-14 GRAD(Rho)z 0.1853152E-14 Laplacian 0.2699101E-01 (-1/4)Del**2(Rho)) -0.6747752E-02 Diamond 0.6932817E-03 Metallicity 0.6230435E+00 Ellipticity -0.1720016E+01 Gb(Abramov) 0.5199192E-02 Vb(Abramov) -0.3650631E-02 Hb(Abramov) 0.1548560E-02 Ex_ueg -0.9513737E-03 Ec_ueg -0.2251544E-03 Delta_ex -0.1266517E-02 Delta_ec 0.5653147E-03 Delta_et -0.3475761E-02 Pxc 0.4225428E+01 Qxc -0.2240374E+01 3,+1 82 3 +1 2.133720 1.521891 -0.980801 Rho 0.1832781E-01 |GRAD(Rho)| 0.3033358E-16 GRAD(Rho)x -0.2768692E-16 GRAD(Rho)y -0.1210078E-16 GRAD(Rho)z 0.2670554E-17 Laplacian 0.6348453E-01 (-1/4)Del**2(Rho)) -0.1587113E-01 Diamond 0.4202700E-02 Metallicity 0.1382917E+01 Ellipticity -0.1902545E+01 Gb(Abramov) 0.1423883E-01 Vb(Abramov) -0.1260653E-01 Hb(Abramov) 0.1632302E-02 Ex_ueg -0.3568883E-02 Ec_ueg -0.7590350E-03 Delta_ex -0.3437600E-02 Delta_ec 0.7205782E-03 Delta_et -0.6034755E-02 Pxc 0.4701870E+01 Qxc -0.4770614E+01 3,+1 83 3 -1 0.345642 -0.581703 0.366034 Rho 0.1587216E+00 |GRAD(Rho)| 0.2427931E-15 GRAD(Rho)x 0.1630640E-15 GRAD(Rho)y -0.2081668E-16 GRAD(Rho)z 0.1786765E-15 Laplacian 0.3885302E+00 (-1/4)Del**2(Rho)) -0.9713256E-01 Diamond 0.8600782E+00 Metallicity 0.8252427E+01 Ellipticity 0.2356805E-02 Gb(Abramov) 0.1983516E+00 Vb(Abramov) -0.2995706E+00 Hb(Abramov) -0.1012190E+00 Ex_ueg -0.6346970E-01 Ec_ueg -0.9004139E-02 Delta_ex -0.4247134E-01 Delta_ec 0.1000669E-01 Delta_et -0.1349418E+00 Pxc 0.7048947E+01 Qxc -0.4244296E+01 3,-1 84 3 +3 0.022294 0.061489 2.434463 Rho 0.3816636E-02 |GRAD(Rho)| 0.8472044E-15 GRAD(Rho)x -0.1840457E-15 GRAD(Rho)y 0.2377591E-16 GRAD(Rho)z -0.8266300E-15 Laplacian 0.1560208E-01 (-1/4)Del**2(Rho)) -0.3900521E-02 Diamond 0.1403603E-03 Metallicity 0.4116851E+00 Ellipticity -0.4728843E+00 Gb(Abramov) 0.2867978E-02 Vb(Abramov) -0.1835436E-02 Hb(Abramov) 0.1032543E-02 Ex_ueg -0.4405137E-03 Ec_ueg -0.9634876E-04 Delta_ex -0.5870017E-03 Delta_ec 0.2232596E-03 Delta_et -0.1228427E-02 Pxc 0.4572074E+01 Qxc -0.2629234E+01 3,+3 85 3 -1 0.321454 0.329326 -0.573354 Rho 0.1636012E+00 |GRAD(Rho)| 0.7198644E-13 GRAD(Rho)x -0.4376881E-13 GRAD(Rho)y -0.4394055E-13 GRAD(Rho)z 0.3654542E-13 Laplacian 0.4065379E+00 (-1/4)Del**2(Rho)) -0.1016345E+00 Diamond 0.9330597E+00 Metallicity 0.8295127E+01 Ellipticity 0.6699668E-02 Gb(Abramov) 0.2082682E+00 Vb(Abramov) -0.3149018E+00 Hb(Abramov) -0.1066337E+00 Ex_ueg -0.6608464E-01 Ec_ueg -0.9319800E-02 Delta_ex -0.4477117E-01 Delta_ec 0.1038806E-01 Delta_et -0.1406461E+00 Pxc 0.7090779E+01 Qxc -0.4309867E+01 3,-1 86 3 +1 1.482079 -0.588462 -0.600880 Rho 0.1028894E-01 |GRAD(Rho)| 0.1553878E-14 GRAD(Rho)x -0.7545884E-15 GRAD(Rho)y 0.1333431E-14 GRAD(Rho)z -0.2590284E-15 Laplacian 0.4151977E-01 (-1/4)Del**2(Rho)) -0.1037994E-01 Diamond 0.1355820E-02 Metallicity 0.8078099E+00 Ellipticity -0.1423668E+01 Gb(Abramov) 0.8317465E-02 Vb(Abramov) -0.6254988E-02 Hb(Abramov) 0.2062477E-02 Ex_ueg -0.1652770E-02 Ec_ueg -0.3811680E-03 Delta_ex -0.1963124E-02 Delta_ec 0.5441356E-03 Delta_et -0.3924090E-02 Pxc 0.4336068E+01 Qxc -0.3607785E+01 3,+1 87 3 +1 1.266596 -2.171691 1.165677 Rho 0.3244638E-01 |GRAD(Rho)| 0.4096611E-16 GRAD(Rho)x -0.1781936E-17 GRAD(Rho)y 0.1114138E-16 GRAD(Rho)z -0.3938168E-16 Laplacian 0.1316608E+00 (-1/4)Del**2(Rho)) -0.3291520E-01 Diamond 0.2443134E-01 Metallicity 0.1727562E+01 Ellipticity -0.4938248E+01 Gb(Abramov) 0.3142064E-01 Vb(Abramov) -0.2992608E-01 Hb(Abramov) 0.1494557E-02 Ex_ueg -0.7643166E-02 Ec_ueg -0.1470471E-02 Delta_ex -0.8766355E-02 Delta_ec 0.2202446E-02 Delta_et -0.2069165E-01 Pxc 0.5197768E+01 Qxc -0.3980282E+01 3,+1 88 3 +3 1.040702 1.079485 1.066053 Rho 0.3446922E-02 |GRAD(Rho)| 0.6097413E-17 GRAD(Rho)x -0.7844929E-19 GRAD(Rho)y 0.3134125E-18 GRAD(Rho)z -0.6088847E-17 Laplacian 0.1337324E-01 (-1/4)Del**2(Rho)) -0.3343311E-02 Diamond 0.6510087E-04 Metallicity 0.4052864E+00 Ellipticity -0.8353134E-01 Gb(Abramov) 0.2454707E-02 Vb(Abramov) -0.1566103E-02 Hb(Abramov) 0.8886038E-03 Ex_ueg -0.3845566E-03 Ec_ueg -0.8070223E-04 Delta_ex -0.4308151E-03 Delta_ec 0.8311751E-04 Delta_et -0.5435615E-03 Pxc 0.4765129E+01 Qxc -0.5183205E+01 3,+3 89 3 -1 0.652150 -1.642729 1.820473 Rho 0.5307142E-01 |GRAD(Rho)| 0.6121351E-16 GRAD(Rho)x 0.1569256E-16 GRAD(Rho)y -0.2321251E-16 GRAD(Rho)z -0.5442441E-16 Laplacian 0.2088492E+00 (-1/4)Del**2(Rho)) -0.5221229E-01 Diamond 0.1114273E+00 Metallicity 0.2472948E+01 Ellipticity 0.3397944E-01 Gb(Abramov) 0.5632791E-01 Vb(Abramov) -0.6044352E-01 Hb(Abramov) -0.4115618E-02 Ex_ueg -0.1472989E-01 Ec_ueg -0.2585341E-02 Delta_ex -0.1731684E-01 Delta_ec 0.5979737E-02 Delta_et -0.6395848E-01 Pxc 0.5697463E+01 Qxc -0.2895920E+01 3,-1 90 3 +1 1.518906 -0.981178 2.167027 Rho 0.2192607E-01 |GRAD(Rho)| 0.3174835E-16 GRAD(Rho)x -0.7048096E-17 GRAD(Rho)y 0.9639513E-17 GRAD(Rho)z -0.2941703E-16 Laplacian 0.7510532E-01 (-1/4)Del**2(Rho)) -0.1877633E-01 Diamond 0.6179294E-02 Metallicity 0.1575955E+01 Ellipticity -0.2015055E+01 Gb(Abramov) 0.1744933E-01 Vb(Abramov) -0.1612233E-01 Hb(Abramov) 0.1327001E-02 Ex_ueg -0.4532448E-02 Ec_ueg -0.9352280E-03 Delta_ex -0.4249485E-02 Delta_ec 0.8076045E-03 Delta_et -0.7050099E-02 Pxc 0.4846356E+01 Qxc -0.5261839E+01 3,+1 91 3 +3 2.366421 0.051246 0.006216 Rho 0.3930965E-02 |GRAD(Rho)| 0.4141679E-14 GRAD(Rho)x 0.6874924E-15 GRAD(Rho)y 0.5359137E-15 GRAD(Rho)z -0.4048908E-14 Laplacian 0.1596721E-01 (-1/4)Del**2(Rho)) -0.3991804E-02 Diamond 0.1369280E-03 Metallicity 0.4225544E+00 Ellipticity -0.1937234E+00 Gb(Abramov) 0.2942328E-02 Vb(Abramov) -0.1892853E-02 Hb(Abramov) 0.1049476E-02 Ex_ueg -0.4581953E-03 Ec_ueg -0.1012020E-03 Delta_ex -0.5888140E-03 Delta_ec 0.1998024E-03 Delta_et -0.1134186E-02 Pxc 0.4527533E+01 Qxc -0.2946981E+01 3,+3 92 3 +1 2.131053 -0.965973 1.376676 Rho 0.2751971E-01 |GRAD(Rho)| 0.4073779E-14 GRAD(Rho)x 0.1683211E-14 GRAD(Rho)y 0.2548305E-14 GRAD(Rho)z 0.2696038E-14 Laplacian 0.1037553E+00 (-1/4)Del**2(Rho)) -0.2593883E-01 Diamond 0.1419505E-01 Metallicity 0.1666004E+01 Ellipticity -0.3266427E+01 Gb(Abramov) 0.2449492E-01 Vb(Abramov) -0.2305101E-01 Hb(Abramov) 0.1443910E-02 Ex_ueg -0.6136352E-02 Ec_ueg -0.1216396E-02 Delta_ex -0.6497581E-02 Delta_ec 0.1539953E-02 Delta_et -0.1394933E-01 Pxc 0.5044700E+01 Qxc -0.4219336E+01 3,+1 93 3 -1 1.681159 -2.983239 -0.548228 Rho 0.1655958E+00 |GRAD(Rho)| 0.3118659E-15 GRAD(Rho)x 0.6261268E-17 GRAD(Rho)y 0.2263408E-15 GRAD(Rho)z -0.2144552E-15 Laplacian 0.6574907E+00 (-1/4)Del**2(Rho)) -0.1643727E+00 Diamond 0.1532746E+01 Metallicity 0.5233666E+01 Ellipticity 0.1235890E+00 Gb(Abramov) 0.2529604E+00 Vb(Abramov) -0.3415481E+00 Hb(Abramov) -0.8858771E-01 Ex_ueg -0.6716108E-01 Ec_ueg -0.9449236E-02 Delta_ex -0.7263940E-01 Delta_ec 0.1677414E-01 Delta_et -0.2275315E+00 Pxc 0.7107567E+01 Qxc -0.4330439E+01 3,-1 94 3 -1 1.874565 -2.962689 0.869061 Rho 0.1186406E+00 |GRAD(Rho)| 0.8856922E-16 GRAD(Rho)x -0.7237727E-16 GRAD(Rho)y -0.4796239E-16 GRAD(Rho)z 0.1748276E-16 Laplacian 0.4479087E+00 (-1/4)Del**2(Rho)) -0.1119772E+00 Diamond 0.6960615E+00 Metallicity 0.4407028E+01 Ellipticity 0.1319973E-01 Gb(Abramov) 0.1568992E+00 Vb(Abramov) -0.2018212E+00 Hb(Abramov) -0.4492203E-01 Ex_ueg -0.4305558E-01 Ec_ueg -0.6467458E-02 Delta_ex -0.4560138E-01 Delta_ec 0.1229851E-01 Delta_et -0.1582036E+00 Pxc 0.6657264E+01 Qxc -0.3707879E+01 3,-1 95 3 -1 1.622085 -1.748989 0.471200 Rho 0.5820366E-01 |GRAD(Rho)| 0.6394111E-16 GRAD(Rho)x 0.1144934E-16 GRAD(Rho)y -0.4036027E-16 GRAD(Rho)z -0.4825377E-16 Laplacian 0.2227137E+00 (-1/4)Del**2(Rho)) -0.5567841E-01 Diamond 0.1358038E+00 Metallicity 0.2704685E+01 Ellipticity 0.2853920E-01 Gb(Abramov) 0.6221771E-01 Vb(Abramov) -0.6875700E-01 Hb(Abramov) -0.6539294E-02 Ex_ueg -0.1665912E-01 Ec_ueg -0.2873121E-02 Delta_ex -0.1894551E-01 Delta_ec 0.6439995E-02 Delta_et -0.7054127E-01 Pxc 0.5798266E+01 Qxc -0.2941852E+01 3,-1 96 3 +1 1.429707 2.073192 -0.861949 Rho 0.2447784E-01 |GRAD(Rho)| 0.5860403E-16 GRAD(Rho)x -0.4885865E-16 GRAD(Rho)y -0.1514303E-16 GRAD(Rho)z 0.2859988E-16 Laplacian 0.9337102E-01 (-1/4)Del**2(Rho)) -0.2334275E-01 Diamond 0.1036423E-01 Metallicity 0.1522964E+01 Ellipticity -0.2401282E+01 Gb(Abramov) 0.2148686E-01 Vb(Abramov) -0.1963097E-01 Hb(Abramov) 0.1855891E-02 Ex_ueg -0.5249072E-02 Ec_ueg -0.1062460E-02 Delta_ex -0.5607217E-02 Delta_ec 0.1285683E-02 Delta_et -0.1136412E-01 Pxc 0.4940488E+01 Qxc -0.4361274E+01 3,+1 97 3 -1 1.612850 1.831938 -0.531952 Rho 0.2667869E-01 |GRAD(Rho)| 0.8699103E-16 GRAD(Rho)x -0.6785322E-16 GRAD(Rho)y 0.3266630E-16 GRAD(Rho)z 0.4354644E-16 Laplacian 0.1018156E+00 (-1/4)Del**2(Rho)) -0.2545391E-01 Diamond 0.2077647E-01 Metallicity 0.1612152E+01 Ellipticity 0.3017028E+00 Gb(Abramov) 0.2380854E-01 Vb(Abramov) -0.2216317E-01 Hb(Abramov) 0.1645373E-02 Ex_ueg -0.5887592E-02 Ec_ueg -0.1173599E-02 Delta_ex -0.7062301E-02 Delta_ec 0.2832557E-02 Delta_et -0.2519829E-01 Pxc 0.5016696E+01 Qxc -0.2493260E+01 3,-1 98 3 +1 1.810547 1.816012 1.801642 Rho 0.1181357E-01 |GRAD(Rho)| 0.2059878E-16 GRAD(Rho)x -0.1117976E-16 GRAD(Rho)y 0.1598468E-16 GRAD(Rho)z -0.6619093E-17 Laplacian 0.5935606E-01 (-1/4)Del**2(Rho)) -0.1483902E-01 Diamond 0.2365594E-02 Metallicity 0.7114050E+00 Ellipticity -0.1253474E+01 Gb(Abramov) 0.1165210E-01 Vb(Abramov) -0.8465189E-02 Hb(Abramov) 0.3186914E-02 Ex_ueg -0.1987132E-02 Ec_ueg -0.4509698E-03 Delta_ex -0.2916721E-02 Delta_ec 0.7903062E-03 Delta_et -0.5887920E-02 Pxc 0.4406354E+01 Qxc -0.3690621E+01 3,+1 99 3 -1 1.729249 2.922683 0.692895 Rho 0.1666962E+00 |GRAD(Rho)| 0.1396743E-12 GRAD(Rho)x 0.9465988E-13 GRAD(Rho)y -0.2224451E-14 GRAD(Rho)z -0.1026815E-12 Laplacian 0.6993942E+00 (-1/4)Del**2(Rho)) -0.1748485E+00 Diamond 0.1584403E+01 Metallicity 0.4974704E+01 Ellipticity 0.3079244E-01 Gb(Abramov) 0.2615356E+00 Vb(Abramov) -0.3482227E+00 Hb(Abramov) -0.8668710E-01 Ex_ueg -0.6775675E-01 Ec_ueg -0.9520740E-02 Delta_ex -0.7688473E-01 Delta_ec 0.1690106E-01 Delta_et -0.2270754E+00 Pxc 0.7116752E+01 Qxc -0.4549108E+01 3,-1 100 3 -1 2.211248 -0.721081 2.998115 Rho 0.1021992E+00 |GRAD(Rho)| 0.2075189E-15 GRAD(Rho)x -0.5496227E-16 GRAD(Rho)y -0.7172675E-16 GRAD(Rho)z 0.1868114E-15 Laplacian 0.4095855E+00 (-1/4)Del**2(Rho)) -0.1023964E+00 Diamond 0.5261361E+00 Metallicity 0.3758496E+01 Ellipticity 0.2140694E-01 Gb(Abramov) 0.1324070E+00 Vb(Abramov) -0.1624176E+00 Hb(Abramov) -0.3001060E-01 Ex_ueg -0.3528972E-01 Ec_ueg -0.5458461E-02 Delta_ex -0.4017108E-01 Delta_ec 0.1146085E-01 Delta_et -0.1430988E+00 Pxc 0.6465140E+01 Qxc -0.3505070E+01 3,-1 101 3 -1 1.836616 -0.519915 1.644148 Rho 0.3250964E-01 |GRAD(Rho)| 0.3870090E-16 GRAD(Rho)x -0.2357663E-16 GRAD(Rho)y -0.1250665E-16 GRAD(Rho)z -0.2802652E-16 Laplacian 0.1178885E+00 (-1/4)Del**2(Rho)) -0.2947213E-01 Diamond 0.3059054E-01 Metallicity 0.1935657E+01 Ellipticity 0.1565164E+00 Gb(Abramov) 0.2915608E-01 Vb(Abramov) -0.2884003E-01 Hb(Abramov) 0.3160525E-03 Ex_ueg -0.7663043E-02 Ec_ueg -0.1473769E-02 Delta_ex -0.8515842E-02 Delta_ec 0.3154582E-02 Delta_et -0.2962966E-01 Pxc 0.5199622E+01 Qxc -0.2699515E+01 3,-1 102 3 +1 2.790879 -0.008059 0.004173 Rho 0.4138501E-02 |GRAD(Rho)| 0.2330220E-14 GRAD(Rho)x 0.1077828E-17 GRAD(Rho)y -0.3497511E-15 GRAD(Rho)z 0.2303823E-14 Laplacian 0.1686021E-01 (-1/4)Del**2(Rho)) -0.4215053E-02 Diamond 0.2958847E-03 Metallicity 0.4360020E+00 Ellipticity -0.2151939E+01 Gb(Abramov) 0.3116331E-02 Vb(Abramov) -0.2017608E-02 Hb(Abramov) 0.1098722E-02 Ex_ueg -0.4907298E-03 Ec_ueg -0.1100295E-03 Delta_ex -0.7978114E-03 Delta_ec 0.5115339E-03 Delta_et -0.2632361E-02 Pxc 0.4459985E+01 Qxc -0.1559645E+01 3,+1 103 3 -1 1.877684 3.077298 -0.789281 Rho 0.1621833E+00 |GRAD(Rho)| 0.4292265E-11 GRAD(Rho)x -0.2297791E-11 GRAD(Rho)y 0.1203868E-11 GRAD(Rho)z -0.3419707E-11 Laplacian 0.6221905E+00 (-1/4)Del**2(Rho)) -0.1555476E+00 Diamond 0.1380632E+01 Metallicity 0.5341951E+01 Ellipticity 0.4942417E-01 Gb(Abramov) 0.2421864E+00 Vb(Abramov) -0.3288251E+00 Hb(Abramov) -0.8663875E-01 Ex_ueg -0.6532205E-01 Ec_ueg -0.9227926E-02 Delta_ex -0.6808133E-01 Delta_ec 0.1541202E-01 Delta_et -0.2071198E+00 Pxc 0.7078736E+01 Qxc -0.4417418E+01 3,-1 104 3 -1 0.586144 2.747006 2.017521 Rho 0.1089410E+00 |GRAD(Rho)| 0.4584393E-13 GRAD(Rho)x -0.2428316E-13 GRAD(Rho)y -0.1136813E-13 GRAD(Rho)z 0.3718547E-13 Laplacian 0.4533618E+00 (-1/4)Del**2(Rho)) -0.1133404E+00 Diamond 0.6274098E+00 Metallicity 0.3777058E+01 Ellipticity 0.3305368E-01 Gb(Abramov) 0.1469092E+00 Vb(Abramov) -0.1804780E+00 Hb(Abramov) -0.3356876E-01 Ex_ueg -0.3842732E-01 Ec_ueg -0.5869776E-02 Delta_ex -0.4511047E-01 Delta_ec 0.1246332E-01 Delta_et -0.1574874E+00 Pxc 0.6546641E+01 Qxc -0.3619458E+01 3,-1 105 3 -1 2.011404 0.596775 2.750556 Rho 0.1218747E+00 |GRAD(Rho)| 0.1560895E-15 GRAD(Rho)x 0.2553296E-16 GRAD(Rho)y 0.1531165E-15 GRAD(Rho)z -0.1635112E-16 Laplacian 0.5129901E+00 (-1/4)Del**2(Rho)) -0.1282475E+00 Diamond 0.8232967E+00 Metallicity 0.4024326E+01 Ellipticity 0.3719851E-01 Gb(Abramov) 0.1715166E+00 Vb(Abramov) -0.2147858E+00 Hb(Abramov) -0.4326914E-01 Ex_ueg -0.4462754E-01 Ec_ueg -0.6668227E-02 Delta_ex -0.5256030E-01 Delta_ec 0.1399566E-01 Delta_et -0.1808962E+00 Pxc 0.6692564E+01 Qxc -0.3755470E+01 3,-1 106 3 -1 2.146172 0.942647 -2.879426 Rho 0.1580804E+00 |GRAD(Rho)| 0.2855387E-15 GRAD(Rho)x -0.2162848E-15 GRAD(Rho)y 0.1615461E-15 GRAD(Rho)z -0.9303810E-16 Laplacian 0.6020495E+00 (-1/4)Del**2(Rho)) -0.1505124E+00 Diamond 0.1300813E+01 Metallicity 0.5289864E+01 Ellipticity 0.6174131E-01 Gb(Abramov) 0.2330399E+00 Vb(Abramov) -0.3155674E+00 Hb(Abramov) -0.8252753E-01 Ex_ueg -0.6312807E-01 Ec_ueg -0.8962768E-02 Delta_ex -0.6550969E-01 Delta_ec 0.1509929E-01 Delta_et -0.2024830E+00 Pxc 0.7043368E+01 Qxc -0.4338594E+01 3,-1 107 3 -1 1.798404 0.627653 -1.668010 Rho 0.4481575E-01 |GRAD(Rho)| 0.5170758E-16 GRAD(Rho)x 0.3169724E-16 GRAD(Rho)y -0.2181237E-16 GRAD(Rho)z -0.3454243E-16 Laplacian 0.1814936E+00 (-1/4)Del**2(Rho)) -0.4537341E-01 Diamond 0.7957401E-01 Metallicity 0.2146856E+01 Ellipticity 0.4871662E-01 Gb(Abramov) 0.4648397E-01 Vb(Abramov) -0.4759452E-01 Hb(Abramov) -0.1110559E-02 Ex_ueg -0.1175689E-01 Ec_ueg -0.2130378E-02 Delta_ex -0.1454919E-01 Delta_ec 0.5438064E-02 Delta_et -0.5571917E-01 Pxc 0.5518690E+01 Qxc -0.2675436E+01 3,-1 108 3 +1 1.398221 1.041024 -2.137158 Rho 0.3111934E-01 |GRAD(Rho)| 0.5740622E-16 GRAD(Rho)x -0.4940453E-16 GRAD(Rho)y 0.2500321E-17 GRAD(Rho)z 0.2912756E-16 Laplacian 0.1267292E+00 (-1/4)Del**2(Rho)) -0.3168229E-01 Diamond 0.2164375E-01 Metallicity 0.1674123E+01 Ellipticity -0.3808032E+01 Gb(Abramov) 0.2996154E-01 Vb(Abramov) -0.2824078E-01 Hb(Abramov) 0.1720756E-02 Ex_ueg -0.7229235E-02 Ec_ueg -0.1401488E-02 Delta_ex -0.8297715E-02 Delta_ec 0.2039405E-02 Delta_et -0.1897958E-01 Pxc 0.5158258E+01 Qxc -0.4068693E+01 3,+1 109 3 -1 3.076527 -3.178287 -0.090705 Rho 0.2624115E+00 |GRAD(Rho)| 0.1032886E-11 GRAD(Rho)x -0.7731336E-12 GRAD(Rho)y 0.6741814E-12 GRAD(Rho)z 0.1208173E-12 Laplacian 0.9796822E+00 (-1/4)Del**2(Rho)) -0.2449205E+00 Diamond 0.3836490E+01 Metallicity 0.7565416E+01 Ellipticity 0.1638013E-02 Gb(Abramov) 0.4721013E+00 Vb(Abramov) -0.6992821E+00 Hb(Abramov) -0.2271808E+00 Ex_ueg -0.1240782E+00 Ec_ueg -0.1600210E-01 Delta_ex -0.1210702E+00 Delta_ec 0.2088191E-01 Delta_et -0.2889091E+00 Pxc 0.7753871E+01 Qxc -0.5797850E+01 3,-1 110 3 -1 2.902456 -1.979799 0.766797 Rho 0.1136414E+00 |GRAD(Rho)| 0.2398700E-15 GRAD(Rho)x -0.9541657E-16 GRAD(Rho)y -0.2588533E-16 GRAD(Rho)z -0.2185481E-15 Laplacian 0.4558596E+00 (-1/4)Del**2(Rho)) -0.1139649E+00 Diamond 0.6679714E+00 Metallicity 0.4030356E+01 Ellipticity 0.1812992E-01 Gb(Abramov) 0.1525298E+00 Vb(Abramov) -0.1910946E+00 Hb(Abramov) -0.3856488E-01 Ex_ueg -0.4065376E-01 Ec_ueg -0.6158566E-02 Delta_ex -0.4587368E-01 Delta_ec 0.1252001E-01 Delta_et -0.1596107E+00 Pxc 0.6601174E+01 Qxc -0.3664031E+01 3,-1 111 3 -1 2.565454 -1.824533 -0.661921 Rho 0.1435047E+00 |GRAD(Rho)| 0.1434556E-11 GRAD(Rho)x 0.2378938E-12 GRAD(Rho)y 0.1036743E-11 GRAD(Rho)z -0.9625592E-12 Laplacian 0.6054561E+00 (-1/4)Del**2(Rho)) -0.1513640E+00 Diamond 0.1170951E+01 Metallicity 0.4476863E+01 Ellipticity 0.2643311E-01 Gb(Abramov) 0.2138487E+00 Vb(Abramov) -0.2763334E+00 Hb(Abramov) -0.6248467E-01 Ex_ueg -0.5548893E-01 Ec_ueg -0.8029024E-02 Delta_ex -0.6439820E-01 Delta_ec 0.1567264E-01 Delta_et -0.2076254E+00 Pxc 0.6911044E+01 Qxc -0.4108957E+01 3,-1 112 3 -1 2.742410 1.995965 0.586690 Rho 0.1134398E+00 |GRAD(Rho)| 0.2877566E-15 GRAD(Rho)x -0.1240836E-15 GRAD(Rho)y 0.1272853E-15 GRAD(Rho)z -0.2262865E-15 Laplacian 0.4764572E+00 (-1/4)Del**2(Rho)) -0.1191143E+00 Diamond 0.6922898E+00 Metallicity 0.3844722E+01 Ellipticity 0.3054071E-01 Gb(Abramov) 0.1557364E+00 Vb(Abramov) -0.1923586E+00 Hb(Abramov) -0.3662214E-01 Ex_ueg -0.4055760E-01 Ec_ueg -0.6146143E-02 Delta_ex -0.4786314E-01 Delta_ec 0.1297815E-01 Delta_et -0.1652295E+00 Pxc 0.6598871E+01 Qxc -0.3687978E+01 3,-1 113 3 -1 2.990151 2.203817 -0.727437 Rho 0.8666800E-01 |GRAD(Rho)| 0.8556504E-13 GRAD(Rho)x -0.3629561E-13 GRAD(Rho)y 0.5379695E-13 GRAD(Rho)z 0.5576642E-13 Laplacian 0.3433855E+00 (-1/4)Del**2(Rho)) -0.8584637E-01 Diamond 0.3586007E+00 Metallicity 0.3406140E+01 Ellipticity 0.1963554E-01 Gb(Abramov) 0.1059650E+00 Vb(Abramov) -0.1260837E+00 Hb(Abramov) -0.2011867E-01 Ex_ueg -0.2832675E-01 Ec_ueg -0.4524793E-02 Delta_ex -0.3236348E-01 Delta_ec 0.9850352E-02 Delta_et -0.1187658E+00 Pxc 0.6260341E+01 Qxc -0.3285515E+01 3,-1 114 3 -1 3.099608 -0.804000 1.876787 Rho 0.1729325E+00 |GRAD(Rho)| 0.5933778E-13 GRAD(Rho)x -0.3349297E-13 GRAD(Rho)y -0.2260445E-13 GRAD(Rho)z -0.4345379E-13 Laplacian 0.6730140E+00 (-1/4)Del**2(Rho)) -0.1682535E+00 Diamond 0.1623794E+01 Metallicity 0.5496043E+01 Ellipticity 0.4214567E-01 Gb(Abramov) 0.2662904E+00 Vb(Abramov) -0.3643274E+00 Hb(Abramov) -0.9803692E-01 Ex_ueg -0.7115749E-01 Ec_ueg -0.9927347E-02 Delta_ex -0.7492006E-01 Delta_ec 0.1655563E-01 Delta_et -0.2246271E+00 Pxc 0.7167825E+01 Qxc -0.4525352E+01 3,-1 115 3 -1 2.757476 -0.435521 -1.786549 Rho 0.1346003E+00 |GRAD(Rho)| 0.1354741E-15 GRAD(Rho)x 0.6696981E-16 GRAD(Rho)y -0.1030263E-15 GRAD(Rho)z 0.5704259E-16 Laplacian 0.5758860E+00 (-1/4)Del**2(Rho)) -0.1439715E+00 Diamond 0.1014183E+01 Metallicity 0.4230127E+01 Ellipticity 0.1552210E-01 Gb(Abramov) 0.1974840E+00 Vb(Abramov) -0.2509964E+00 Hb(Abramov) -0.5351245E-01 Ex_ueg -0.5094636E-01 Ec_ueg -0.7465125E-02 Delta_ex -0.6011094E-01 Delta_ec 0.1478912E-01 Delta_et -0.1933158E+00 Pxc 0.6824582E+01 Qxc -0.4064538E+01 3,-1 116 3 -1 3.011232 3.468770 0.142703 Rho 0.2492100E+00 |GRAD(Rho)| 0.6940711E-10 GRAD(Rho)x 0.4588948E-10 GRAD(Rho)y 0.5090771E-10 GRAD(Rho)z 0.1095022E-10 Laplacian 0.8615647E+00 (-1/4)Del**2(Rho)) -0.2153912E+00 Diamond 0.3227328E+01 Metallicity 0.7893463E+01 Ellipticity 0.3957522E-02 Gb(Abramov) 0.4269578E+00 Vb(Abramov) -0.6385245E+00 Hb(Abramov) -0.2115667E+00 Ex_ueg -0.1158259E+00 Ec_ueg -0.1507809E-01 Delta_ex -0.1053226E+00 Delta_ec 0.1917110E-01 Delta_et -0.2674708E+00 Pxc 0.7681732E+01 Qxc -0.5493821E+01 3,-1 117 3 -1 3.427814 0.173695 -2.994837 Rho 0.2458538E+00 |GRAD(Rho)| 0.5874325E-14 GRAD(Rho)x -0.4193586E-14 GRAD(Rho)y 0.1617846E-14 GRAD(Rho)z 0.3782077E-14 Laplacian 0.8874341E+00 (-1/4)Del**2(Rho)) -0.2218585E+00 Diamond 0.3233148E+01 Metallicity 0.7492131E+01 Ellipticity 0.2471932E-02 Gb(Abramov) 0.4249379E+00 Vb(Abramov) -0.6280172E+00 Hb(Abramov) -0.2030794E+00 Ex_ueg -0.1137508E+00 Ec_ueg -0.1484471E-01 Delta_ex -0.1079092E+00 Delta_ec 0.1948373E-01 Delta_et -0.2701745E+00 Pxc 0.7662715E+01 Qxc -0.5538424E+01 3,-1 118 3 -1 3.491508 0.139206 3.015164 Rho 0.2605682E+00 |GRAD(Rho)| 0.5909603E-13 GRAD(Rho)x -0.4395442E-13 GRAD(Rho)y -0.1021779E-13 GRAD(Rho)z -0.3815687E-13 Laplacian 0.9242169E+00 (-1/4)Del**2(Rho)) -0.2310542E+00 Diamond 0.3607687E+01 Metallicity 0.7925771E+01 Ellipticity 0.4931128E-02 Gb(Abramov) 0.4592500E+00 Vb(Abramov) -0.6874457E+00 Hb(Abramov) -0.2281957E+00 Ex_ueg -0.1229174E+00 Ec_ueg -0.1587251E-01 Delta_ex -0.1140940E+00 Delta_ec 0.1990482E-01 Delta_et -0.2761799E+00 Pxc 0.7744047E+01 Qxc -0.5731977E+01 3,-1 119 3 -1 3.198937 1.090072 -1.839254 Rho 0.1921745E+00 |GRAD(Rho)| 0.8308688E-14 GRAD(Rho)x -0.3128492E-14 GRAD(Rho)y -0.6159624E-14 GRAD(Rho)z -0.4615828E-14 Laplacian 0.7103477E+00 (-1/4)Del**2(Rho)) -0.1775869E+00 Diamond 0.1949127E+01 Metallicity 0.6208242E+01 Ellipticity 0.5850208E-01 Gb(Abramov) 0.3021417E+00 Vb(Abramov) -0.4266965E+00 Hb(Abramov) -0.1245548E+00 Ex_ueg -0.8190547E-01 Ec_ueg -0.1119605E-01 Delta_ex -0.8123189E-01 Delta_ec 0.1704199E-01 Delta_et -0.2339343E+00 Pxc 0.7315568E+01 Qxc -0.4766572E+01 3,-1 120 3 -1 -2.987198 3.441143 0.210223 Rho 0.2461385E+00 |GRAD(Rho)| 0.2112358E-13 GRAD(Rho)x -0.8426419E-15 GRAD(Rho)y 0.1817790E-13 GRAD(Rho)z -0.1072658E-13 Laplacian 0.8912867E+00 (-1/4)Del**2(Rho)) -0.2228217E+00 Diamond 0.3248632E+01 Metallicity 0.7474145E+01 Ellipticity 0.3254688E-02 Gb(Abramov) 0.4261147E+00 Vb(Abramov) -0.6294077E+00 Hb(Abramov) -0.2032930E+00 Ex_ueg -0.1139264E+00 Ec_ueg -0.1486448E-01 Delta_ex -0.1083946E+00 Delta_ec 0.1953324E-01 Delta_et -0.2707408E+00 Pxc 0.7664338E+01 Qxc -0.5549241E+01 3,-1 121 3 -1 0.188805 -2.968390 3.448084 Rho 0.2577100E+00 |GRAD(Rho)| 0.4507634E-14 GRAD(Rho)x 0.3529485E-14 GRAD(Rho)y -0.2761463E-14 GRAD(Rho)z 0.4856142E-15 Laplacian 0.9519755E+00 (-1/4)Del**2(Rho)) -0.2379939E+00 Diamond 0.3628376E+01 Metallicity 0.7554507E+01 Ellipticity 0.4544325E-02 Gb(Abramov) 0.4583170E+00 Vb(Abramov) -0.6786401E+00 Hb(Abramov) -0.2203231E+00 Ex_ueg -0.1211230E+00 Ec_ueg -0.1567194E-01 Delta_ex -0.1169928E+00 Delta_ec 0.2023864E-01 Delta_et -0.2791604E+00 Pxc 0.7728657E+01 Qxc -0.5780662E+01 3,-1 122 3 -1 0.433560 1.583315 -1.743238 Rho 0.6371206E-01 |GRAD(Rho)| 0.6718604E-16 GRAD(Rho)x -0.1376429E-18 GRAD(Rho)y 0.3468176E-16 GRAD(Rho)z -0.5754234E-16 Laplacian 0.2476618E+00 (-1/4)Del**2(Rho)) -0.6191544E-01 Diamond 0.1713627E+00 Metallicity 0.2827854E+01 Ellipticity 0.2877773E-01 Gb(Abramov) 0.7045826E-01 Vb(Abramov) -0.7900108E-01 Hb(Abramov) -0.8542822E-02 Ex_ueg -0.1879377E-01 Ec_ueg -0.3185781E-02 Delta_ex -0.2158086E-01 Delta_ec 0.7188681E-02 Delta_et -0.8055912E-01 Pxc 0.5899266E+01 Qxc -0.3002061E+01 3,-1 123 3 -1 0.702353 1.743109 2.938111 Rho 0.1613920E+00 |GRAD(Rho)| 0.3887907E-12 GRAD(Rho)x -0.2916563E-12 GRAD(Rho)y 0.2570685E-12 GRAD(Rho)z 0.3261734E-14 Laplacian 0.6837169E+00 (-1/4)Del**2(Rho)) -0.1709292E+00 Diamond 0.1493124E+01 Metallicity 0.4821773E+01 Ellipticity 0.2784379E-01 Gb(Abramov) 0.2513165E+00 Vb(Abramov) -0.3317037E+00 Hb(Abramov) -0.8038726E-01 Ex_ueg -0.6489746E-01 Ec_ueg -0.9176709E-02 Delta_ex -0.7458593E-01 Delta_ec 0.1671280E-01 Delta_et -0.2238352E+00 Pxc 0.7071975E+01 Qxc -0.4462802E+01 3,-1 124 3 -1 0.756276 2.868923 -1.968143 Rho 0.1126755E+00 |GRAD(Rho)| 0.8897306E-10 GRAD(Rho)x 0.6197885E-10 GRAD(Rho)y 0.4267880E-10 GRAD(Rho)z 0.4746944E-10 Laplacian 0.4493592E+00 (-1/4)Del**2(Rho)) -0.1123398E+00 Diamond 0.6532903E+00 Metallicity 0.4030902E+01 Ellipticity 0.2012149E-01 Gb(Abramov) 0.1503650E+00 Vb(Abramov) -0.1883902E+00 Hb(Abramov) -0.3802518E-01 Ex_ueg -0.4019369E-01 Ec_ueg -0.6099089E-02 Delta_ex -0.4515153E-01 Delta_ec 0.1240651E-01 Delta_et -0.1579748E+00 Pxc 0.6590113E+01 Qxc -0.3639342E+01 3,-1 125 3 -1 0.144225 3.018739 3.497691 Rho 0.2494569E+00 |GRAD(Rho)| 0.7439659E-13 GRAD(Rho)x -0.1530036E-13 GRAD(Rho)y -0.4953969E-13 GRAD(Rho)z -0.5335326E-13 Laplacian 0.8622418E+00 (-1/4)Del**2(Rho)) -0.2155604E+00 Diamond 0.3233169E+01 Metallicity 0.7900295E+01 Ellipticity 0.5719729E-02 Gb(Abramov) 0.4275388E+00 Vb(Abramov) -0.6395172E+00 Hb(Abramov) -0.2119784E+00 Ex_ueg -0.1159789E+00 Ec_ueg -0.1509529E-01 Delta_ex -0.1054299E+00 Delta_ec 0.1917553E-01 Delta_et -0.2675186E+00 Pxc 0.7683120E+01 Qxc -0.5498147E+01 3,-1 126 3 -1 1.111137 -1.801930 3.200693 Rho 0.1976610E+00 |GRAD(Rho)| 0.2163709E-14 GRAD(Rho)x -0.1663979E-14 GRAD(Rho)y -0.1198043E-14 GRAD(Rho)z -0.6910163E-15 Laplacian 0.7375242E+00 (-1/4)Del**2(Rho)) -0.1843810E+00 Diamond 0.2108152E+01 Metallicity 0.6266695E+01 Ellipticity 0.5368800E-01 Gb(Abramov) 0.3154973E+00 Vb(Abramov) -0.4466136E+00 Hb(Abramov) -0.1311163E+00 Ex_ueg -0.8503800E-01 Ec_ueg -0.1156164E-01 Delta_ex -0.8504684E-01 Delta_ec 0.1774297E-01 Delta_et -0.2447974E+00 Pxc 0.7355184E+01 Qxc -0.4793271E+01 3,-1 127 3 -1 1.138794 -3.986480 -1.378274 Rho 0.3296680E+00 |GRAD(Rho)| 0.5329788E-15 GRAD(Rho)x 0.6223945E-16 GRAD(Rho)y -0.4191238E-15 GRAD(Rho)z -0.3233078E-15 Laplacian -0.1796393E+01 (-1/4)Del**2(Rho)) 0.4490982E+00 Diamond 0.6386970E+01 Metallicity -0.6034944E+01 Ellipticity 0.4307691E-02 Gb(Abramov) 0.1523150E+00 Vb(Abramov) -0.7537281E+00 Hb(Abramov) -0.6014132E+00 Ex_ueg -0.1681980E+00 Ec_ueg -0.2085859E-01 Delta_ex 0.1814073E+00 Delta_ec 0.6193288E-01 Delta_et -0.1490979E+01 Pxc 0.8063728E+01 Qxc 0.2929095E+01 3,-1 128 3 -1 0.849367 1.856177 -2.954614 Rho 0.1223093E+00 |GRAD(Rho)| 0.3423711E-12 GRAD(Rho)x -0.2788310E-12 GRAD(Rho)y 0.1711500E-12 GRAD(Rho)z 0.1008906E-12 Laplacian 0.4621740E+00 (-1/4)Del**2(Rho)) -0.1155435E+00 Diamond 0.7468604E+00 Metallicity 0.4493380E+01 Ellipticity 0.1608574E-01 Gb(Abramov) 0.1635591E+00 Vb(Abramov) -0.2115748E+00 Hb(Abramov) -0.4801564E-01 Ex_ueg -0.4483985E-01 Ec_ueg -0.6695262E-02 Delta_ex -0.4741919E-01 Delta_ec 0.1264408E-01 Delta_et -0.1636041E+00 Pxc 0.6697251E+01 Qxc -0.3750308E+01 3,-1 129 3 -1 -3.018034 -0.563456 1.683775 Rho 0.1683636E+00 |GRAD(Rho)| 0.3926171E-15 GRAD(Rho)x -0.1503517E-15 GRAD(Rho)y -0.7546047E-16 GRAD(Rho)z -0.3547510E-15 Laplacian 0.6726228E+00 (-1/4)Del**2(Rho)) -0.1681557E+00 Diamond 0.1598029E+01 Metallicity 0.5259226E+01 Ellipticity 0.1246666E+00 Gb(Abramov) 0.2594986E+00 Vb(Abramov) -0.3508415E+00 Hb(Abramov) -0.9134291E-01 Ex_ueg -0.6866192E-01 Ec_ueg -0.9629232E-02 Delta_ex -0.7460408E-01 Delta_ec 0.1706521E-01 Delta_et -0.2319108E+00 Pxc 0.7130571E+01 Qxc -0.4371705E+01 3,-1 130 3 -1 0.953536 -2.872913 2.151710 Rho 0.1720394E+00 |GRAD(Rho)| 0.2868427E-14 GRAD(Rho)x -0.1286867E-14 GRAD(Rho)y 0.1497934E-14 GRAD(Rho)z 0.2080394E-14 Laplacian 0.6601107E+00 (-1/4)Del**2(Rho)) -0.1650277E+00 Diamond 0.1587024E+01 Metallicity 0.5555324E+01 Ellipticity 0.6275575E-01 Gb(Abramov) 0.2628155E+00 Vb(Abramov) -0.3606033E+00 Hb(Abramov) -0.9778781E-01 Ex_ueg -0.7066789E-01 Ec_ueg -0.9868974E-02 Delta_ex -0.7342370E-01 Delta_ec 0.1632274E-01 Delta_et -0.2215103E+00 Pxc 0.7160611E+01 Qxc -0.4498245E+01 3,-1 131 3 -1 2.925835 0.684325 1.721900 Rho 0.1742571E+00 |GRAD(Rho)| 0.3702591E-15 GRAD(Rho)x 0.6608212E-16 GRAD(Rho)y -0.2419397E-15 GRAD(Rho)z 0.2723787E-15 Laplacian 0.7331495E+00 (-1/4)Del**2(Rho)) -0.1832874E+00 Diamond 0.1774917E+01 Metallicity 0.5109810E+01 Ellipticity 0.2404411E-01 Gb(Abramov) 0.2782855E+00 Vb(Abramov) -0.3732837E+00 Hb(Abramov) -0.9499816E-01 Ex_ueg -0.7188513E-01 Ec_ueg -0.1001400E-01 Delta_ex -0.8168674E-01 Delta_ec 0.1784997E-01 Delta_et -0.2419754E+00 Pxc 0.7178462E+01 Qxc -0.4576296E+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 89 72 126 130 121 109 122 79 71 80 128 124 78 125 123 104 70 77 95 111 93 110 94 116 97 112 99 113 103 120 47 61 51 62 55 129 53 50 56 48 101 118 131 105 114 100 107 115 117 119 106 83 59 66 45 75 85 74 46 68 127 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 2.355418 1.904987 1.815088 1.870209 1.716528 1.709579 2.282502 1.885222 1.937200 1.711454 2.008034 2.037555 2.641212 1.702925 1.854716 2.015011 1.851929 2.105625 2.323145 1.925459 1.885264 2.033540 2.020002 1.703310 2.640847 1.997669 1.843303 2.116168 1.868624 1.706706 2.381499 1.914853 1.890167 1.803741 2.278691 1.877243 1.941429 1.989131 2.073060 1.710278 2.575517 1.713355 1.850935 1.992136 1.867665 2.070633 2.402816 1.924782 1.707187 1.801139 1.879179 1.766819 3.067464 3.079654 3.032816 1.633158 1.753629 1.759611 0.981133 0.980952 0.980741 2.357192 1.905191 1.815461 1.870782 1.716551 1.709610 2.284009 1.886497 1.937466 1.711490 2.008970 2.038280 2.642990 1.702934 1.855244 2.015553 1.852698 2.106820 2.324537 1.925707 1.886555 2.034270 2.020871 1.703319 2.642487 1.998162 1.843867 2.117387 1.869385 1.706753 2.383491 1.915109 1.890858 1.804147 2.280165 1.878613 1.941666 1.990046 2.073801 1.710337 2.576749 1.713364 1.851370 1.992430 1.868259 2.071668 2.404947 1.925033 1.707230 1.801529 1.879861 1.766867 3.083872 3.104501 3.047530 1.633165 1.753682 1.759655 0.981384 0.981199 0.980987 28 28 25 24 21 22 27 26 26 23 24 25 32 20 25 25 26 30 28 24 25 26 25 21 29 27 23 26 26 23 31 29 27 28 28 24 26 26 27 27 29 22 22 26 24 25 27 26 23 26 24 25 33 34 33 22 24 25 22 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 Mo W Mo Mo O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.5892 -0.6702 2.5384 2.3825 2.5700 2.3887 2.4572 -0.6123 -0.6096 2.5549 2.5296 2.4543 -1.1064 -0.8046 -1.0977 -1.0994 -0.6548 -0.9511 -0.6892 -0.9200 -0.6102 -0.8992 -0.6649 -0.9879 -0.9488 -0.6704 -0.8875 -0.6664 -0.9407 -0.6137 -0.8394 -0.8919 -0.8952 -0.8912 -0.8847 2.1246 -0.6644 -0.8401 -0.9310 -0.8951 -0.6944 0.3138 0.3133 0.3159 2.0665 1.9849 2.1078 1.9401 2.0992 1.9353 1.9016 1.9956 1.9943 2.1070 2.0859 1.9028 1.9258 1.9756 1.9299 1.9291 1.8838 1.9349 1.9834 1.9419 1.9958 1.9454 1.8846 1.9304 1.9357 1.9847 1.9488 1.8840 1.9508 1.9939 1.9680 1.9569 1.9594 1.9573 1.9593 0.8883 1.9857 1.9678 1.9517 1.9576 1.9818 0.5892 0.5905 0.5870 6.0651 4.6433 6.1033 6.0622 6.0911 6.0635 6.0627 4.5780 4.5773 6.0988 6.0769 6.0628 5.1479 4.7918 5.1353 5.1379 4.7380 4.9907 4.6650 4.9471 4.5756 4.9235 4.7470 5.0296 4.9876 4.6439 4.9100 4.7492 4.9560 4.5818 4.8358 4.9018 4.8960 4.9009 4.8941 1.4216 4.6366 4.8366 4.9435 4.9062 4.6721 0.0970 0.0962 0.0971 3.2519 0.0420 3.2217 3.6152 3.2110 3.6126 3.5785 0.0388 0.0381 3.2104 3.2793 3.5800 0.0326 0.0372 0.0325 0.0324 0.0330 0.0255 0.0408 0.0309 0.0389 0.0303 0.0333 0.0279 0.0256 0.0418 0.0288 0.0331 0.0339 0.0380 0.0356 0.0331 0.0399 0.0330 0.0313 10.5655 0.0421 0.0357 0.0358 0.0313 0.0405 0.0000 0.0000 0.0000 14.0273 0.0000 14.0289 0.0000 14.0287 0.0000 0.0000 0.0000 0.0000 14.0288 14.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Mo W Mo Mo O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.500590 -0.680738 2.549703 3.171200 2.549233 3.173208 3.145087 -0.871334 -0.874919 2.552539 2.516179 3.142543 -1.110577 -0.923394 -1.169017 -1.173139 -0.504884 -1.071379 -0.703938 -1.013800 -0.869053 -1.049193 -0.513628 -0.945168 -1.072632 -0.680860 -1.148987 -0.513928 -0.898328 -0.879501 -1.081714 -1.012182 -0.851359 -1.016873 -1.027094 2.269046 -0.675036 -1.082030 -0.884304 -1.027792 -0.710689 0.154577 0.159931 0.153633 1.972437 -0.541391 1.981022 2.387753 1.971589 2.386918 2.364939 -0.591797 -0.604908 1.973859 1.971352 2.362502 -0.814727 -0.763964 -0.910396 -0.910484 -0.684804 -0.813431 -0.559370 -0.784661 -0.588036 -0.800860 -0.697451 -0.684941 -0.814096 -0.529264 -0.896730 -0.697408 -0.709965 -0.610316 -0.846617 -0.801713 -0.691733 -0.805699 -0.805648 1.704431 -0.525783 -0.841317 -0.701983 -0.801755 -0.571636 0.442369 0.445431 0.438282 2.088165 -0.542536 2.132549 2.449175 2.127176 2.446738 2.411190 -0.556548 -0.570755 2.129599 2.050459 2.406107 -0.855012 -0.742422 -0.921135 -0.924591 -0.677069 -0.937919 -0.532668 -0.858452 -0.551272 -0.880286 -0.694218 -0.812015 -0.945708 -0.511951 -0.965878 -0.740878 -0.762732 -0.575912 -0.847466 -0.861612 -0.712641 -0.858338 -0.876978 1.720086 -0.516138 -0.840801 -0.751294 -0.872722 -0.568400 0.422413 0.428739 0.453953 -8.04961069 -5.70477688 -7.22980324 12.23154800 1.10735989 3.17871163 -1.76731403 2.07080103 5.99038445 -3.17816092 -298.1717 315.9710 -89.1807 -270.2148 -1.7116 -343.3079 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Jun10-2024 15:28:30 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Jun10-2024 15:29:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:10 Nodes: 1 Procs: 1 Jun10-2024 15:29:15 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:31 Nodes: 1 Procs: 5 *** (NO TITLE) *** 0 -11.99199815 -12.40563432 -12.17799085 -12.54606490 -12.58135971 -12.58818160 -12.59579175 -12.60414898 -12.60673451 -12.60817085 -12.60921804 -12.61310315 -12.61336248 -12.61385267 -12.61403969 -12.61440358 -12.61472547 -12.61518798 -12.61548555 -12.61575221 -12.61597925 -12.61604692 -12.61615192 -12.61621272 -12.61626447 -12.61629820 -12.61632435 -12.61632594 -12.61633416 GEOMETRY CONVERGED