ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.05 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 1.74 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 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:07 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr22-2024 07:04:07 Nodes: 1 Procs: 1 Apr22-2024 07:04:08 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr22-2024 07:04:10 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1829.9151609999979 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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 Apr22-2024 07:04:08 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr22-2024 07:04:05 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr22-2024 07:04:04 1 1 Molybdenum TZP 3d t21.P ADF 2019 Apr22-2024 07:04:03 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr22-2024 07:04:02 1 1 Hydrogen TZP 1 1 -12.49155407 0.28770445 0.00100000 F 0.06630496 0.00066667 F 0.28770445 0.06630496 0.22100309 0.01000000 F 0.05478275 0.00666667 F Cartesian 1829.9151609999979 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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 -7.997 -7.961 -7.933 -7.863 -7.847 -7.781 -7.714 -7.673 -7.647 -7.487 -5.106 -4.751 -4.336 -4.153 -4.104 -4.043 -3.980 -3.923 -3.766 -3.705 A A A A A A A A A A A A A A A A A A A A 0.00000000060000 0.00050087884124 0.00028930081252 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 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 15 1 1 0.592165 -2.699539 2.121273 -0.703553 3.644207 -0.616716 2.220514 3.525274 1.795122 2.014071 0.507884 3.495714 -2.280581 1.006030 -2.073573 -2.533596 -2.907494 -0.147770 1.901529 1.533836 -3.937606 2.832041 5.061957 2.265910 0.093365 -1.083737 0.308641 -1.438394 0.285796 1.630367 -0.388540 1.284771 -0.506275 1.079367 1.023553 1.481964 0.239963 0.730698 4.153589 -2.692886 -0.245412 -0.760213 2.670915 -3.123130 -1.963804 1.314740 -0.612163 -2.225560 5.177286 0.572281 -0.128300 2.894971 -0.969022 -0.099314 -1.768353 3.324752 0.936871 1.552019 -1.336202 2.939016 0.840433 3.835950 0.572265 -1.009873 5.279862 -1.010089 2.573583 1.477314 -1.194220 -3.920464 -1.375089 1.660890 -0.046264 -3.028416 -1.948604 -3.572419 0.876687 -3.206349 -0.774774 0.778245 -3.077011 2.149568 2.497659 3.352735 1.323762 -3.305073 0.539151 -2.229605 2.806554 -1.644848 3.511876 0.420348 2.244034 2.870354 0.231159 4.952520 3.546411 2.741005 0.895769 -1.226317 -2.433961 2.179632 0.431661 3.060638 -2.063278 0.813640 -4.043247 3.174930 3.527941 0.628520 0.328811 -2.433746 -1.473835 0.809929 1.169157 1.264350 -2.419130 1.342634 -2.293762 -1.240400 -0.159746 0.408028 0.776016 -2.242287 4.107771 1.290091 0.117530 0.612753 5.119519 1 3 -3 0.592165 -2.699539 2.121273 Rho 0.4361415E+07 3,-3 2 3 -3 -0.703553 3.644207 -0.616716 Rho 0.4361414E+07 3,-3 3 3 -3 2.220514 3.525274 1.795122 Rho 0.4361416E+07 3,-3 4 3 -3 2.014071 0.507884 3.495714 Rho 0.4361414E+07 3,-3 5 3 -3 -2.280581 1.006030 -2.073573 Rho 0.4361415E+07 3,-3 6 3 -3 -2.533596 -2.907494 -0.147770 Rho 0.3195511E+03 3,-3 7 3 -3 1.901529 1.533836 -3.937606 Rho 0.3196058E+03 3,-3 8 3 -3 2.832041 5.061957 2.265910 Rho 0.3194338E+03 3,-3 9 3 -3 0.093365 -1.083737 0.308641 Rho 0.3188195E+03 3,-3 10 3 -3 -1.438394 0.285796 1.630367 Rho 0.3189893E+03 3,-3 11 3 -3 -0.388540 1.284771 -0.506275 Rho 0.3187723E+03 3,-3 12 3 -3 1.079367 1.023553 1.481964 Rho 0.3187751E+03 3,-3 13 3 -3 0.239963 0.730698 4.153589 Rho 0.3187757E+03 3,-3 14 3 -3 -2.692886 -0.245412 -0.760213 Rho 0.3188662E+03 3,-3 15 3 -3 2.670915 -3.123130 -1.963804 Rho 0.3195232E+03 3,-3 16 3 -3 1.314740 -0.612163 -2.225560 Rho 0.3190031E+03 3,-3 17 3 -3 5.177286 0.572281 -0.128300 Rho 0.3195687E+03 3,-3 18 3 -3 2.894971 -0.969022 -0.099314 Rho 0.3192896E+03 3,-3 19 3 -3 -1.768353 3.324752 0.936871 Rho 0.3187674E+03 3,-3 20 3 -3 1.552019 -1.336202 2.939016 Rho 0.3188108E+03 3,-3 21 3 -3 0.840433 3.835950 0.572265 Rho 0.3187959E+03 3,-3 22 3 -3 -1.009873 5.279862 -1.010089 Rho 0.3194876E+03 3,-3 23 3 -3 2.573583 1.477314 -1.194220 Rho 0.3190282E+03 3,-3 24 3 -3 -3.920464 -1.375089 1.660890 Rho 0.3195574E+03 3,-3 25 3 -3 -0.046264 -3.028416 -1.948604 Rho 0.3195513E+03 3,-3 26 3 -3 -3.572419 0.876687 -3.206349 Rho 0.3194161E+03 3,-3 27 3 -3 -0.774774 0.778245 -3.077011 Rho 0.3190816E+03 3,-3 28 3 -3 2.149568 2.497659 3.352735 Rho 0.3189589E+03 3,-3 29 3 -3 1.323762 -3.305073 0.539151 Rho 0.3190204E+03 3,-3 30 3 -3 -2.229605 2.806554 -1.644848 Rho 0.3190007E+03 3,-3 31 3 -3 3.511876 0.420348 2.244034 Rho 0.3190479E+03 3,-3 32 3 -3 2.870354 0.231159 4.952520 Rho 0.3194869E+03 3,-3 33 3 -3 3.546411 2.741005 0.895769 Rho 0.3191627E+03 3,-3 34 3 -3 -1.226317 -2.433961 2.179632 Rho 0.3190178E+03 3,-3 35 3 -3 0.431661 3.060638 -2.063278 Rho 0.3190620E+03 3,-3 36 3 -3 0.813640 -4.043247 3.174930 Rho 0.3194306E+03 3,-3 37 3 -3 3.527941 0.628520 0.328811 Rho 0.1240647E+06 3,-3 38 3 -3 -2.433746 -1.473835 0.809929 Rho 0.1240643E+06 3,-3 39 3 -3 1.169157 1.264350 -2.419130 Rho 0.1240646E+06 3,-3 40 3 -3 1.342634 -2.293762 -1.240400 Rho 0.1240645E+06 3,-3 41 3 -3 -0.159746 0.408028 0.776016 Rho 0.2439582E+04 3,-3 42 3 -3 -2.242287 4.107771 1.290091 Rho 0.4533654E+00 3,-3 43 3 -3 0.117530 0.612753 5.119519 Rho 0.4536580E+00 3,-3 44 3 +1 1.533347 2.591205 -0.409721 Rho 0.4244566E-02 |GRAD(Rho)| 0.5846760E-17 GRAD(Rho)x -0.2740263E-17 GRAD(Rho)y -0.3590953E-17 GRAD(Rho)z -0.3712226E-17 Laplacian 0.1745918E-01 (-1/4)Del**2(Rho)) -0.4364796E-02 Diamond 0.3163119E-03 Metallicity 0.4391822E+00 Ellipticity -0.2071747E+01 Gb(Abramov) 0.3229354E-02 Vb(Abramov) -0.2093912E-02 Hb(Abramov) 0.1135442E-02 Ex_ueg -0.5075702E-03 Ec_ueg -0.1145497E-03 Delta_ex -0.8293595E-03 Delta_ec 0.5283095E-03 Delta_et -0.2740023E-02 Pxc 0.4431006E+01 Qxc -0.1569836E+01 3,+1 45 3 -1 -2.134790 3.935495 1.208232 Rho 0.3306803E+00 |GRAD(Rho)| 0.6484554E-15 GRAD(Rho)x -0.1685553E-16 GRAD(Rho)y -0.3999097E-15 GRAD(Rho)z -0.5101790E-15 Laplacian -0.1758518E+01 (-1/4)Del**2(Rho)) 0.4396296E+00 Diamond 0.6286585E+01 Metallicity -0.6196505E+01 Ellipticity 0.2784769E-02 Gb(Abramov) 0.1609414E+00 Vb(Abramov) -0.7615125E+00 Hb(Abramov) -0.6005711E+00 Ex_ueg -0.1688870E+00 Ec_ueg -0.2093361E-01 Delta_ex 0.1777564E+00 Delta_ec 0.6069755E-01 Delta_et -0.1462813E+01 Pxc 0.8067742E+01 Qxc 0.2928559E+01 3,-1 46 3 -1 -1.247415 -2.900780 -1.008395 Rho 0.6360952E-02 |GRAD(Rho)| 0.2069232E-16 GRAD(Rho)x 0.1442201E-16 GRAD(Rho)y 0.1369325E-16 GRAD(Rho)z -0.5716012E-17 Laplacian 0.2545449E-01 (-1/4)Del**2(Rho)) -0.6363622E-02 Diamond 0.1239310E-02 Metallicity 0.5911791E+00 Ellipticity 0.1530269E+00 Gb(Abramov) 0.4869421E-02 Vb(Abramov) -0.3375221E-02 Hb(Abramov) 0.1494201E-02 Ex_ueg -0.8704582E-03 Ec_ueg -0.2059422E-03 Delta_ex -0.1608877E-02 Delta_ec 0.1305058E-02 Delta_et -0.7420989E-02 Pxc 0.4226711E+01 Qxc -0.1232801E+01 3,-1 47 3 +1 -0.897842 -2.336735 -0.571744 Rho 0.4314417E-02 |GRAD(Rho)| 0.8811180E-17 GRAD(Rho)x -0.6552840E-17 GRAD(Rho)y 0.4447959E-19 GRAD(Rho)z 0.5890264E-17 Laplacian 0.1673184E-01 (-1/4)Del**2(Rho)) -0.4182959E-02 Diamond 0.2073862E-03 Metallicity 0.4709120E+00 Ellipticity -0.1368833E+01 Gb(Abramov) 0.3116940E-02 Vb(Abramov) -0.2050921E-02 Hb(Abramov) 0.1066019E-02 Ex_ueg -0.5187378E-03 Ec_ueg -0.1175297E-03 Delta_ex -0.6814674E-03 Delta_ec 0.2995072E-03 Delta_et -0.1649177E-02 Pxc 0.4413673E+01 Qxc -0.2275296E+01 3,+1 48 3 -1 -1.780015 -1.962582 1.514869 Rho 0.9857452E-01 |GRAD(Rho)| 0.6718967E-16 GRAD(Rho)x -0.7460666E-17 GRAD(Rho)y -0.4786753E-16 GRAD(Rho)z 0.4655632E-16 Laplacian 0.3844566E+00 (-1/4)Del**2(Rho)) -0.9611415E-01 Diamond 0.4743253E+00 Metallicity 0.3770280E+01 Ellipticity 0.1180344E-01 Gb(Abramov) 0.1244723E+00 Vb(Abramov) -0.1528305E+00 Hb(Abramov) -0.2835817E-01 Ex_ueg -0.3363086E-01 Ec_ueg -0.5238783E-02 Delta_ex -0.3741775E-01 Delta_ec 0.1089080E-01 Delta_et -0.1350616E+00 Pxc 0.6419594E+01 Qxc -0.3435723E+01 3,-1 49 3 -1 -1.149135 -1.216486 0.569716 Rho 0.3035520E-01 |GRAD(Rho)| 0.5015022E-16 GRAD(Rho)x -0.4961114E-16 GRAD(Rho)y -0.6435505E-17 GRAD(Rho)z 0.3516087E-17 Laplacian 0.1134780E+00 (-1/4)Del**2(Rho)) -0.2836950E-01 Diamond 0.2613121E-01 Metallicity 0.1793728E+01 Ellipticity 0.3867589E+00 Gb(Abramov) 0.2739419E-01 Vb(Abramov) -0.2641889E-01 Hb(Abramov) 0.9753045E-03 Ex_ueg -0.6993520E-02 Ec_ueg -0.1361943E-02 Delta_ex -0.8000697E-02 Delta_ec 0.2934537E-02 Delta_et -0.2706156E-01 Pxc 0.5134957E+01 Qxc -0.2726392E+01 3,-1 50 3 +1 -1.169408 -0.900350 0.720854 Rho 0.2870110E-01 |GRAD(Rho)| 0.1482008E-15 GRAD(Rho)x -0.5780907E-16 GRAD(Rho)y 0.1252513E-15 GRAD(Rho)z 0.5416357E-16 Laplacian 0.1064533E+00 (-1/4)Del**2(Rho)) -0.2661332E-01 Diamond 0.1175908E-01 Metallicity 0.1741613E+01 Ellipticity -0.1865567E+01 Gb(Abramov) 0.2546723E-01 Vb(Abramov) -0.2432114E-01 Hb(Abramov) 0.1146089E-02 Ex_ueg -0.6490075E-02 Ec_ueg -0.1276805E-02 Delta_ex -0.6411690E-02 Delta_ec 0.9870276E-03 Delta_et -0.9112209E-02 Pxc 0.5083059E+01 Qxc -0.6495959E+01 3,+1 51 3 +1 1.566948 -0.256638 0.468375 Rho 0.8002387E-02 |GRAD(Rho)| 0.5107460E-17 GRAD(Rho)x -0.4533888E-17 GRAD(Rho)y -0.1945895E-17 GRAD(Rho)z 0.1320418E-17 Laplacian 0.3281501E-01 (-1/4)Del**2(Rho)) -0.8203753E-02 Diamond 0.8835737E-03 Metallicity 0.6723156E+00 Ellipticity -0.1477928E+01 Gb(Abramov) 0.6388421E-02 Vb(Abramov) -0.4573088E-02 Hb(Abramov) 0.1815333E-02 Ex_ueg -0.1182164E-02 Ec_ueg -0.2783211E-03 Delta_ex -0.1515504E-02 Delta_ec 0.5392163E-03 Delta_et -0.3553481E-02 Pxc 0.4247483E+01 Qxc -0.2810568E+01 3,+1 52 3 +3 1.320514 2.193968 -0.088450 Rho 0.3811014E-02 |GRAD(Rho)| 0.3724410E-17 GRAD(Rho)x -0.2042081E-17 GRAD(Rho)y -0.1862867E-17 GRAD(Rho)z -0.2496170E-17 Laplacian 0.1550801E-01 (-1/4)Del**2(Rho)) -0.3877002E-02 Diamond 0.1156182E-03 Metallicity 0.4131662E+00 Ellipticity -0.2509811E+00 Gb(Abramov) 0.2851642E-02 Vb(Abramov) -0.1826283E-02 Hb(Abramov) 0.1025360E-02 Ex_ueg -0.4396487E-03 Ec_ueg -0.9611030E-04 Delta_ex -0.5517629E-03 Delta_ec 0.1656735E-03 Delta_et -0.9623046E-03 Pxc 0.4574419E+01 Qxc -0.3330423E+01 3,+3 53 3 -1 -0.536089 2.419819 -0.531387 Rho 0.4861975E-01 |GRAD(Rho)| 0.4603082E-15 GRAD(Rho)x -0.1565952E-18 GRAD(Rho)y 0.4460069E-15 GRAD(Rho)z -0.1138484E-15 Laplacian 0.1939321E+00 (-1/4)Del**2(Rho)) -0.4848303E-01 Diamond 0.9418540E-01 Metallicity 0.2301360E+01 Ellipticity 0.1773061E-01 Gb(Abramov) 0.5091817E-01 Vb(Abramov) -0.5335331E-01 Hb(Abramov) -0.2435143E-02 Ex_ueg -0.1310595E-01 Ec_ueg -0.2338722E-02 Delta_ex -0.1583075E-01 Delta_ec 0.5743416E-02 Delta_et -0.6011171E-01 Pxc 0.5603896E+01 Qxc -0.2756331E+01 3,-1 54 3 +1 0.500328 2.255298 0.566197 Rho 0.7819736E-02 |GRAD(Rho)| 0.1152134E-14 GRAD(Rho)x -0.6692547E-15 GRAD(Rho)y -0.4117854E-15 GRAD(Rho)z -0.8425817E-15 Laplacian 0.3356197E-01 (-1/4)Del**2(Rho)) -0.8390492E-02 Diamond 0.8652934E-03 Metallicity 0.6325370E+00 Ellipticity -0.1404899E+01 Gb(Abramov) 0.6478211E-02 Vb(Abramov) -0.4565929E-02 Hb(Abramov) 0.1912281E-02 Ex_ueg -0.1146325E-02 Ec_ueg -0.2702053E-03 Delta_ex -0.1535929E-02 Delta_ec 0.5419128E-03 Delta_et -0.3556059E-02 Pxc 0.4242423E+01 Qxc -0.2834274E+01 3,+1 55 3 -1 1.322821 -1.399335 -1.743668 Rho 0.1277200E+00 |GRAD(Rho)| 0.2051255E-12 GRAD(Rho)x 0.5983124E-14 GRAD(Rho)y -0.1869163E-12 GRAD(Rho)z 0.8427915E-13 Laplacian 0.5295062E+00 (-1/4)Del**2(Rho)) -0.1323765E+00 Diamond 0.8920245E+00 Metallicity 0.4215413E+01 Ellipticity 0.1349031E-01 Gb(Abramov) 0.1812547E+00 Vb(Abramov) -0.2301328E+00 Hb(Abramov) -0.4887812E-01 Ex_ueg -0.4750400E-01 Ec_ueg -0.7032923E-02 Delta_ex -0.5477570E-01 Delta_ec 0.1413457E-01 Delta_et -0.1839042E+00 Pxc 0.6754517E+01 Qxc -0.3875301E+01 3,-1 56 3 +1 0.499810 -0.068806 -0.940632 Rho 0.8497425E-02 |GRAD(Rho)| 0.1238655E-16 GRAD(Rho)x -0.2400500E-17 GRAD(Rho)y -0.1024224E-16 GRAD(Rho)z 0.6539169E-17 Laplacian 0.3529006E-01 (-1/4)Del**2(Rho)) -0.8822515E-02 Diamond 0.9493165E-03 Metallicity 0.6909390E+00 Ellipticity -0.1397867E+01 Gb(Abramov) 0.6897646E-02 Vb(Abramov) -0.4972778E-02 Hb(Abramov) 0.1924868E-02 Ex_ueg -0.1280663E-02 Ec_ueg -0.3003930E-03 Delta_ex -0.1616561E-02 Delta_ec 0.5131225E-03 Delta_et -0.3482880E-02 Pxc 0.4263292E+01 Qxc -0.3150439E+01 3,+1 57 3 +3 1.381632 0.167002 -0.422216 Rho 0.4514674E-02 |GRAD(Rho)| 0.9454298E-14 GRAD(Rho)x 0.8805899E-14 GRAD(Rho)y 0.1821125E-14 GRAD(Rho)z 0.2919486E-14 Laplacian 0.1821490E-01 (-1/4)Del**2(Rho)) -0.4553724E-02 Diamond 0.1251750E-03 Metallicity 0.4665488E+00 Ellipticity -0.1878100E+00 Gb(Abramov) 0.3389905E-02 Vb(Abramov) -0.2226086E-02 Hb(Abramov) 0.1163819E-02 Ex_ueg -0.5510871E-03 Ec_ueg -0.1260874E-03 Delta_ex -0.6272768E-03 Delta_ec 0.1079007E-03 Delta_et -0.7584252E-03 Pxc 0.4370676E+01 Qxc -0.5813465E+01 3,+3 58 3 +1 0.816566 -0.617569 1.770805 Rho 0.1025161E-01 |GRAD(Rho)| 0.2077694E-16 GRAD(Rho)x 0.5065919E-17 GRAD(Rho)y -0.1927693E-16 GRAD(Rho)z 0.5866656E-17 Laplacian 0.4197520E-01 (-1/4)Del**2(Rho)) -0.1049380E-01 Diamond 0.1499609E-02 Metallicity 0.7942196E+00 Ellipticity -0.1524897E+01 Gb(Abramov) 0.8384930E-02 Vb(Abramov) -0.6276060E-02 Hb(Abramov) 0.2108870E-02 Ex_ueg -0.1644780E-02 Ec_ueg -0.3794710E-03 Delta_ex -0.2031164E-02 Delta_ec 0.6364846E-03 Delta_et -0.4515149E-02 Pxc 0.4334403E+01 Qxc -0.3191222E+01 3,+1 59 3 +1 1.319282 1.148104 -0.188095 Rho 0.7509882E-02 |GRAD(Rho)| 0.4413456E-17 GRAD(Rho)x 0.4158425E-17 GRAD(Rho)y -0.1046302E-17 GRAD(Rho)z -0.1044675E-17 Laplacian 0.2980022E-01 (-1/4)Del**2(Rho)) -0.7450056E-02 Diamond 0.7205905E-03 Metallicity 0.6659611E+00 Ellipticity -0.1462326E+01 Gb(Abramov) 0.5793612E-02 Vb(Abramov) -0.4137167E-02 Hb(Abramov) 0.1656444E-02 Ex_ueg -0.1086165E-02 Ec_ueg -0.2564724E-03 Delta_ex -0.1346788E-02 Delta_ec 0.4747511E-03 Delta_et -0.3086546E-02 Pxc 0.4235018E+01 Qxc -0.2836831E+01 3,+1 60 3 +3 1.791965 -0.776365 1.259483 Rho 0.4462398E-02 |GRAD(Rho)| 0.2109548E-14 GRAD(Rho)x 0.1520132E-14 GRAD(Rho)y 0.1182038E-14 GRAD(Rho)z -0.8614983E-15 Laplacian 0.1836745E-01 (-1/4)Del**2(Rho)) -0.4591864E-02 Diamond 0.1763765E-03 Metallicity 0.4537793E+00 Ellipticity -0.2745595E+00 Gb(Abramov) 0.3408524E-02 Vb(Abramov) -0.2225185E-02 Hb(Abramov) 0.1183339E-02 Ex_ueg -0.5425954E-03 Ec_ueg -0.1238514E-03 Delta_ex -0.6868992E-03 Delta_ec 0.2094045E-03 Delta_et -0.1249813E-02 Pxc 0.4381018E+01 Qxc -0.3280250E+01 3,+3 61 3 -1 1.237020 0.272230 -2.300945 Rho 0.1473621E+00 |GRAD(Rho)| 0.2722147E-13 GRAD(Rho)x 0.2399859E-13 GRAD(Rho)y -0.8845192E-14 GRAD(Rho)z 0.9318741E-14 Laplacian 0.6301758E+00 (-1/4)Del**2(Rho)) -0.1575439E+00 Diamond 0.1233137E+01 Metallicity 0.4495672E+01 Ellipticity 0.1467078E-01 Gb(Abramov) 0.2230736E+00 Vb(Abramov) -0.2886033E+00 Hb(Abramov) -0.6552967E-01 Ex_ueg -0.5748655E-01 Ec_ueg -0.8274867E-02 Delta_ex -0.6720750E-01 Delta_ec 0.1575009E-01 Delta_et -0.2084470E+00 Pxc 0.6947127E+01 Qxc -0.4267118E+01 3,-1 62 3 +1 2.347207 1.713059 1.150220 Rho 0.1286968E-01 |GRAD(Rho)| 0.5537540E-17 GRAD(Rho)x 0.5285632E-17 GRAD(Rho)y 0.1353952E-17 GRAD(Rho)z 0.9451235E-18 Laplacian 0.4339295E-01 (-1/4)Del**2(Rho)) -0.1084824E-01 Diamond 0.1945262E-02 Metallicity 0.1122381E+01 Ellipticity -0.1932934E+01 Gb(Abramov) 0.9261466E-02 Vb(Abramov) -0.7674696E-02 Hb(Abramov) 0.1586770E-02 Ex_ueg -0.2227453E-02 Ec_ueg -0.4998638E-03 Delta_ex -0.2181032E-02 Delta_ec 0.5779478E-03 Delta_et -0.4397322E-02 Pxc 0.4456121E+01 Qxc -0.3773753E+01 3,+1 63 3 +1 1.653315 2.144123 1.920996 Rho 0.2065787E-01 |GRAD(Rho)| 0.5931592E-16 GRAD(Rho)x -0.1552617E-16 GRAD(Rho)y -0.5270238E-16 GRAD(Rho)z 0.2235565E-16 Laplacian 0.7582786E-01 (-1/4)Del**2(Rho)) -0.1895697E-01 Diamond 0.7435718E-02 Metallicity 0.1413385E+01 Ellipticity -0.3364931E+01 Gb(Abramov) 0.1710356E-01 Vb(Abramov) -0.1525015E-01 Hb(Abramov) 0.1853408E-02 Ex_ueg -0.4186321E-02 Ec_ueg -0.8726833E-03 Delta_ex -0.4456254E-02 Delta_ec 0.1238540E-02 Delta_et -0.1044453E-01 Pxc 0.4797068E+01 Qxc -0.3597990E+01 3,+1 64 3 -1 2.083099 1.557645 3.395636 Rho 0.1227334E+00 |GRAD(Rho)| 0.2064064E-15 GRAD(Rho)x -0.5182910E-16 GRAD(Rho)y -0.1879058E-15 GRAD(Rho)z 0.6788800E-16 Laplacian 0.4797801E+00 (-1/4)Del**2(Rho)) -0.1199450E+00 Diamond 0.7745007E+00 Metallicity 0.4353539E+01 Ellipticity 0.1156988E-01 Gb(Abramov) 0.1669942E+00 Vb(Abramov) -0.2140434E+00 Hb(Abramov) -0.4704921E-01 Ex_ueg -0.4504731E-01 Ec_ueg -0.6721661E-02 Delta_ex -0.4921346E-01 Delta_ec 0.1302120E-01 Delta_et -0.1684306E+00 Pxc 0.6701813E+01 Qxc -0.3779486E+01 3,-1 65 3 -1 1.560381 1.409342 -3.233160 Rho 0.2463512E+00 |GRAD(Rho)| 0.8616427E-15 GRAD(Rho)x -0.5907818E-15 GRAD(Rho)y -0.2764173E-15 GRAD(Rho)z 0.5630262E-15 Laplacian 0.8710931E+00 (-1/4)Del**2(Rho)) -0.2177733E+00 Diamond 0.3201075E+01 Metallicity 0.7658431E+01 Ellipticity 0.1052179E-02 Gb(Abramov) 0.4231492E+00 Vb(Abramov) -0.6285250E+00 Hb(Abramov) -0.2053759E+00 Ex_ueg -0.1140577E+00 Ec_ueg -0.1487926E-01 Delta_ex -0.1060797E+00 Delta_ec 0.1929445E-01 Delta_et -0.2683906E+00 Pxc 0.7665551E+01 Qxc -0.5497935E+01 3,-1 66 3 -1 1.906479 1.358761 -1.760086 Rho 0.1548760E+00 |GRAD(Rho)| 0.1351271E-15 GRAD(Rho)x 0.8944668E-18 GRAD(Rho)y -0.1153659E-16 GRAD(Rho)z 0.1346308E-15 Laplacian 0.6369630E+00 (-1/4)Del**2(Rho)) -0.1592408E+00 Diamond 0.1323780E+01 Metallicity 0.4832137E+01 Ellipticity 0.2558249E-01 Gb(Abramov) 0.2344060E+00 Vb(Abramov) -0.3095713E+00 Hb(Abramov) -0.7516529E-01 Ex_ueg -0.6142766E-01 Ec_ueg -0.8756377E-02 Delta_ex -0.6877714E-01 Delta_ec 0.1573302E-01 Delta_et -0.2096289E+00 Pxc 0.7015192E+01 Qxc -0.4371517E+01 3,-1 67 3 +1 2.923416 1.812877 2.075723 Rho 0.1224376E-01 |GRAD(Rho)| 0.9367740E-17 GRAD(Rho)x -0.1842746E-17 GRAD(Rho)y -0.8416130E-17 GRAD(Rho)z 0.3677988E-17 Laplacian 0.5173033E-01 (-1/4)Del**2(Rho)) -0.1293258E-01 Diamond 0.1899034E-02 Metallicity 0.8664145E+00 Ellipticity -0.1324048E+01 Gb(Abramov) 0.1048922E-01 Vb(Abramov) -0.8045853E-02 Hb(Abramov) 0.2443365E-02 Ex_ueg -0.2084193E-02 Ec_ueg -0.4708333E-03 Delta_ex -0.2491102E-02 Delta_ec 0.5550385E-03 Delta_et -0.4270861E-02 Pxc 0.4426605E+01 Qxc -0.4488160E+01 3,+1 68 3 +1 0.222896 1.901605 -1.422466 Rho 0.2854968E-01 |GRAD(Rho)| 0.6120497E-16 GRAD(Rho)x -0.1299182E-16 GRAD(Rho)y 0.1587736E-16 GRAD(Rho)z 0.5766430E-16 Laplacian 0.1144951E+00 (-1/4)Del**2(Rho)) -0.2862377E-01 Diamond 0.1596272E-01 Metallicity 0.1605074E+01 Ellipticity -0.2515338E+01 Gb(Abramov) 0.2673972E-01 Vb(Abramov) -0.2485568E-01 Hb(Abramov) 0.1884046E-02 Ex_ueg -0.6444462E-02 Ec_ueg -0.1269043E-02 Delta_ex -0.7195645E-02 Delta_ec 0.1615279E-02 Delta_et -0.1476661E-01 Pxc 0.5078205E+01 Qxc -0.4454737E+01 3,+1 69 3 -1 1.627874 2.213422 1.706435 Rho 0.2086231E-01 |GRAD(Rho)| 0.1376144E-15 GRAD(Rho)x -0.3818767E-16 GRAD(Rho)y -0.1318811E-15 GRAD(Rho)z -0.9316798E-17 Laplacian 0.7570689E-01 (-1/4)Del**2(Rho)) -0.1892672E-01 Diamond 0.9735002E-02 Metallicity 0.1439069E+01 Ellipticity 0.1381179E+01 Gb(Abramov) 0.1715729E-01 Vb(Abramov) -0.1538786E-01 Hb(Abramov) 0.1769431E-02 Ex_ueg -0.4241650E-02 Ec_ueg -0.8827336E-03 Delta_ex -0.4766275E-02 Delta_ec 0.1781990E-02 Delta_et -0.1486707E-01 Pxc 0.4805130E+01 Qxc -0.2674692E+01 3,-1 70 3 -1 2.794721 0.464383 2.811518 Rho 0.1381486E+00 |GRAD(Rho)| 0.9473066E-16 GRAD(Rho)x 0.5137763E-16 GRAD(Rho)y 0.1353559E-16 GRAD(Rho)z 0.7842847E-16 Laplacian 0.5642619E+00 (-1/4)Del**2(Rho)) -0.1410655E+00 Diamond 0.1038364E+01 Metallicity 0.4508617E+01 Ellipticity 0.4588106E-01 Gb(Abramov) 0.2000453E+00 Vb(Abramov) -0.2590252E+00 Hb(Abramov) -0.5897987E-01 Ex_ueg -0.5274490E-01 Ec_ueg -0.7689226E-02 Delta_ex -0.5941746E-01 Delta_ec 0.1465906E-01 Delta_et -0.1929121E+00 Pxc 0.6859584E+01 Qxc -0.4053292E+01 3,-1 71 3 -1 3.179890 -0.217805 0.096456 Rho 0.2046620E+00 |GRAD(Rho)| 0.1980040E-15 GRAD(Rho)x -0.6876552E-16 GRAD(Rho)y -0.1804655E-15 GRAD(Rho)z 0.4369335E-16 Laplacian 0.8179328E+00 (-1/4)Del**2(Rho)) -0.2044832E+00 Diamond 0.2351476E+01 Metallicity 0.5988123E+01 Ellipticity 0.2437782E-01 Gb(Abramov) 0.3404006E+00 Vb(Abramov) -0.4763179E+00 Hb(Abramov) -0.1359174E+00 Ex_ueg -0.8907747E-01 Ec_ueg -0.1203060E-01 Delta_ex -0.9458933E-01 Delta_ec 0.1847734E-01 Delta_et -0.2521759E+00 Pxc 0.7404241E+01 Qxc -0.5119206E+01 3,-1 72 3 +1 2.206122 -0.967131 1.429639 Rho 0.4838647E-02 |GRAD(Rho)| 0.1839623E-14 GRAD(Rho)x 0.8305085E-15 GRAD(Rho)y 0.1536866E-14 GRAD(Rho)z 0.5766398E-15 Laplacian 0.1980571E-01 (-1/4)Del**2(Rho)) -0.4951427E-02 Diamond 0.4512848E-03 Metallicity 0.4816105E+00 Ellipticity -0.3425883E+01 Gb(Abramov) 0.3698394E-02 Vb(Abramov) -0.2445362E-02 Hb(Abramov) 0.1253032E-02 Ex_ueg -0.6044359E-03 Ec_ueg -0.1399757E-03 Delta_ex -0.9875804E-03 Delta_ec 0.6398371E-03 Delta_et -0.3434218E-02 Pxc 0.4318148E+01 Qxc -0.1543487E+01 3,+1 73 3 +1 2.220470 -0.061208 -1.130289 Rho 0.1090676E-01 |GRAD(Rho)| 0.6977017E-17 GRAD(Rho)x 0.5131668E-17 GRAD(Rho)y -0.4679288E-17 GRAD(Rho)z 0.6700834E-18 Laplacian 0.5281827E-01 (-1/4)Del**2(Rho)) -0.1320457E-01 Diamond 0.1948795E-02 Metallicity 0.6998241E+00 Ellipticity -0.1310932E+01 Gb(Abramov) 0.1034319E-01 Vb(Abramov) -0.7481813E-02 Hb(Abramov) 0.2861377E-02 Ex_ueg -0.1786404E-02 Ec_ueg -0.4093395E-03 Delta_ex -0.2562102E-02 Delta_ec 0.7395203E-03 Delta_et -0.5373103E-02 Pxc 0.4364112E+01 Qxc -0.3464546E+01 3,+1 74 3 -1 3.500240 0.527100 1.339712 Rho 0.1403377E+00 |GRAD(Rho)| 0.7245651E-14 GRAD(Rho)x 0.5999525E-14 GRAD(Rho)y 0.9078838E-16 GRAD(Rho)z -0.4061638E-14 Laplacian 0.5349103E+00 (-1/4)Del**2(Rho)) -0.1337276E+00 Diamond 0.1005204E+01 Metallicity 0.4882280E+01 Ellipticity 0.2068094E-01 Gb(Abramov) 0.1979676E+00 Vb(Abramov) -0.2622076E+00 Hb(Abramov) -0.6424004E-01 Ex_ueg -0.5386220E-01 Ec_ueg -0.7827884E-02 Delta_ex -0.5656517E-01 Delta_ec 0.1388412E-01 Delta_et -0.1832364E+00 Pxc 0.6880812E+01 Qxc -0.4074092E+01 3,-1 75 3 +1 2.387188 0.757572 1.286572 Rho 0.2070117E-01 |GRAD(Rho)| 0.2938328E-13 GRAD(Rho)x 0.2122887E-14 GRAD(Rho)y -0.2903005E-13 GRAD(Rho)z -0.4015850E-14 Laplacian 0.7828023E-01 (-1/4)Del**2(Rho)) -0.1957006E-01 Diamond 0.7111499E-02 Metallicity 0.1373892E+01 Ellipticity -0.2320683E+01 Gb(Abramov) 0.1752790E-01 Vb(Abramov) -0.1548573E-01 Hb(Abramov) 0.2042162E-02 Ex_ueg -0.4198024E-02 Ec_ueg -0.8748108E-03 Delta_ex -0.4520966E-02 Delta_ec 0.1132255E-02 Delta_et -0.9606760E-02 Pxc 0.4798779E+01 Qxc -0.3992887E+01 3,+1 76 3 -1 3.012868 1.068720 -0.466112 Rho 0.1172623E+00 |GRAD(Rho)| 0.2731040E-15 GRAD(Rho)x -0.2258867E-15 GRAD(Rho)y -0.5837412E-16 GRAD(Rho)z -0.1419627E-15 Laplacian 0.4766578E+00 (-1/4)Del**2(Rho)) -0.1191644E+00 Diamond 0.7186961E+00 Metallicity 0.4061349E+01 Ellipticity 0.2268240E-01 Gb(Abramov) 0.1601044E+00 Vb(Abramov) -0.2010443E+00 Hb(Abramov) -0.4093991E-01 Ex_ueg -0.4238994E-01 Ec_ueg -0.6382115E-02 Delta_ex -0.4823238E-01 Delta_ec 0.1283407E-01 Delta_et -0.1642959E+00 Pxc 0.6641988E+01 Qxc -0.3758152E+01 3,-1 77 3 -1 2.280508 0.817929 0.947206 Rho 0.2167387E-01 |GRAD(Rho)| 0.6380727E-16 GRAD(Rho)x -0.5908179E-16 GRAD(Rho)y 0.1814492E-16 GRAD(Rho)z 0.1585785E-16 Laplacian 0.8231243E-01 (-1/4)Del**2(Rho)) -0.2057811E-01 Diamond 0.1256973E-01 Metallicity 0.1410507E+01 Ellipticity 0.4899955E+00 Gb(Abramov) 0.1855633E-01 Vb(Abramov) -0.1653456E-01 Hb(Abramov) 0.2021775E-02 Ex_ueg -0.4463070E-02 Ec_ueg -0.9227527E-03 Delta_ex -0.5417992E-02 Delta_ec 0.2270294E-02 Delta_et -0.1906117E-01 Pxc 0.4836692E+01 Qxc -0.2386472E+01 3,-1 78 3 -1 4.412368 0.598110 0.083536 Rho 0.2434758E+00 |GRAD(Rho)| 0.8885332E-15 GRAD(Rho)x 0.7904918E-15 GRAD(Rho)y -0.3226586E-15 GRAD(Rho)z -0.2459784E-15 Laplacian 0.8395922E+00 (-1/4)Del**2(Rho)) -0.2098981E+00 Diamond 0.3059721E+01 Metallicity 0.7791800E+01 Ellipticity 0.1580842E-02 Gb(Abramov) 0.4125126E+00 Vb(Abramov) -0.6151272E+00 Hb(Abramov) -0.2026146E+00 Ex_ueg -0.1122861E+00 Ec_ueg -0.1467972E-01 Delta_ex -0.1020227E+00 Delta_ec 0.1882691E-01 Delta_et -0.2625194E+00 Pxc 0.7649067E+01 Qxc -0.5418985E+01 3,-1 79 3 -1 -2.482486 -2.241108 0.296614 Rho 0.2337965E+00 |GRAD(Rho)| 0.3715836E-13 GRAD(Rho)x 0.2216550E-15 GRAD(Rho)y 0.3079812E-13 GRAD(Rho)z 0.2078871E-13 Laplacian 0.8740028E+00 (-1/4)Del**2(Rho)) -0.2185007E+00 Diamond 0.2978388E+01 Metallicity 0.6995688E+01 Ellipticity 0.3175617E-01 Gb(Abramov) 0.4004276E+00 Vb(Abramov) -0.5823545E+00 Hb(Abramov) -0.1819269E+00 Ex_ueg -0.1063741E+00 Ec_ueg -0.1401134E-01 Delta_ex -0.1047859E+00 Delta_ec 0.1929160E-01 Delta_et -0.2662533E+00 Pxc 0.7591999E+01 Qxc -0.5431686E+01 3,-1 80 3 -1 1.098835 -1.962553 2.554480 Rho 0.1702960E+00 |GRAD(Rho)| 0.1679656E-15 GRAD(Rho)x -0.4236520E-16 GRAD(Rho)y -0.1555830E-15 GRAD(Rho)z 0.4702727E-16 Laplacian 0.7181041E+00 (-1/4)Del**2(Rho)) -0.1795260E+00 Diamond 0.1681497E+01 Metallicity 0.5020724E+01 Ellipticity 0.1606467E-01 Gb(Abramov) 0.2699091E+00 Vb(Abramov) -0.3602922E+00 Hb(Abramov) -0.9038309E-01 Ex_ueg -0.6971467E-01 Ec_ueg -0.9755168E-02 Delta_ex -0.7946987E-01 Delta_ec 0.1744358E-01 Delta_et -0.2354517E+00 Pxc 0.7146435E+01 Qxc -0.4555825E+01 3,-1 81 3 -1 -1.891157 -0.561114 1.214720 Rho 0.7749803E-01 |GRAD(Rho)| 0.2370019E-14 GRAD(Rho)x -0.1448228E-14 GRAD(Rho)y -0.1786619E-14 GRAD(Rho)z -0.5723783E-15 Laplacian 0.3001196E+00 (-1/4)Del**2(Rho)) -0.7502989E-01 Diamond 0.2662185E+00 Metallicity 0.3234471E+01 Ellipticity 0.1824135E-01 Gb(Abramov) 0.9046693E-01 Vb(Abramov) -0.1059040E+00 Hb(Abramov) -0.1543704E-01 Ex_ueg -0.2440278E-01 Ec_ueg -0.3983512E-02 Delta_ex -0.2739723E-01 Delta_ec 0.8490121E-02 Delta_et -0.9962200E-01 Pxc 0.6125945E+01 Qxc -0.3226954E+01 3,-1 82 3 +1 -1.484981 0.219190 -0.094397 Rho 0.1406805E-01 |GRAD(Rho)| 0.1193459E-15 GRAD(Rho)x 0.9083222E-16 GRAD(Rho)y -0.4495364E-16 GRAD(Rho)z 0.6302480E-16 Laplacian 0.5986815E-01 (-1/4)Del**2(Rho)) -0.1496704E-01 Diamond 0.3254998E-02 Metallicity 0.9436419E+00 Ellipticity -0.1621566E+01 Gb(Abramov) 0.1233195E-01 Vb(Abramov) -0.9696854E-02 Hb(Abramov) 0.2635092E-02 Ex_ueg -0.2508208E-02 Ec_ueg -0.5558597E-03 Delta_ex -0.3132919E-02 Delta_ec 0.8901061E-03 Delta_et -0.6858031E-02 Pxc 0.4512305E+01 Qxc -0.3519714E+01 3,+1 83 3 -1 -1.465093 0.887314 -2.601957 Rho 0.1932634E+00 |GRAD(Rho)| 0.1233140E-13 GRAD(Rho)x -0.1027759E-13 GRAD(Rho)y 0.1908108E-14 GRAD(Rho)z 0.6541696E-14 Laplacian 0.7336668E+00 (-1/4)Del**2(Rho)) -0.1834167E+00 Diamond 0.2025040E+01 Metallicity 0.6067785E+01 Ellipticity 0.5268432E-01 Gb(Abramov) 0.3077666E+00 Vb(Abramov) -0.4321166E+00 Hb(Abramov) -0.1243499E+00 Ex_ueg -0.8252479E-01 Ec_ueg -0.1126847E-01 Delta_ex -0.8400613E-01 Delta_ec 0.1755216E-01 Delta_et -0.2409910E+00 Pxc 0.7323514E+01 Qxc -0.4786086E+01 3,-1 84 3 -1 -1.309369 1.132872 -1.248710 Rho 0.3989685E-01 |GRAD(Rho)| 0.1070807E-15 GRAD(Rho)x 0.9466038E-16 GRAD(Rho)y 0.1112382E-16 GRAD(Rho)z 0.4880519E-16 Laplacian 0.1566458E+00 (-1/4)Del**2(Rho)) -0.3916144E-01 Diamond 0.5647022E-01 Metallicity 0.2049237E+01 Ellipticity 0.1530530E-01 Gb(Abramov) 0.3948281E-01 Vb(Abramov) -0.3980417E-01 Hb(Abramov) -0.3213667E-03 Ex_ueg -0.1006862E-01 Ec_ueg -0.1864536E-02 Delta_ex -0.1207347E-01 Delta_ec 0.4471777E-02 Delta_et -0.4438785E-01 Pxc 0.5400067E+01 Qxc -0.2699928E+01 3,-1 85 3 +1 -1.270624 2.047395 -1.059025 Rho 0.2586309E-01 |GRAD(Rho)| 0.2095060E-16 GRAD(Rho)x -0.1796528E-16 GRAD(Rho)y 0.3129964E-17 GRAD(Rho)z -0.1031405E-16 Laplacian 0.1009527E+00 (-1/4)Del**2(Rho)) -0.2523817E-01 Diamond 0.1404345E-01 Metallicity 0.1543937E+01 Ellipticity -0.4358760E+01 Gb(Abramov) 0.2331980E-01 Vb(Abramov) -0.2140143E-01 Hb(Abramov) 0.1918367E-02 Ex_ueg -0.5648837E-02 Ec_ueg -0.1132267E-02 Delta_ex -0.6357572E-02 Delta_ec 0.1751694E-02 Delta_et -0.1558307E-01 Pxc 0.4988961E+01 Qxc -0.3629386E+01 3,+1 86 3 -1 -0.382050 -2.550276 2.136863 Rho 0.1848133E+00 |GRAD(Rho)| 0.7139762E-13 GRAD(Rho)x -0.3223067E-13 GRAD(Rho)y 0.5151789E-13 GRAD(Rho)z -0.3747947E-13 Laplacian 0.7134227E+00 (-1/4)Del**2(Rho)) -0.1783557E+00 Diamond 0.1856041E+01 Metallicity 0.5791908E+01 Ellipticity 0.6280609E-01 Gb(Abramov) 0.2910737E+00 Vb(Abramov) -0.4037918E+00 Hb(Abramov) -0.1127181E+00 Ex_ueg -0.7774922E-01 Ec_ueg -0.1070820E-01 Delta_ex -0.8069303E-01 Delta_ec 0.1713588E-01 Delta_et -0.2338339E+00 Pxc 0.7260719E+01 Qxc -0.4709009E+01 3,-1 87 3 -1 0.707600 -1.639639 -0.443967 Rho 0.5097944E-01 |GRAD(Rho)| 0.1101889E-14 GRAD(Rho)x -0.5473078E-15 GRAD(Rho)y 0.5926952E-15 GRAD(Rho)z 0.7505500E-15 Laplacian 0.2138443E+00 (-1/4)Del**2(Rho)) -0.5346107E-01 Diamond 0.1166346E+00 Metallicity 0.2258607E+01 Ellipticity 0.1034025E-01 Gb(Abramov) 0.5576530E-01 Vb(Abramov) -0.5806954E-01 Hb(Abramov) -0.2304236E-02 Ex_ueg -0.1396085E-01 Ec_ueg -0.2469085E-02 Delta_ex -0.1791233E-01 Delta_ec 0.6770772E-02 Delta_et -0.7187897E-01 Pxc 0.5654260E+01 Qxc -0.2645538E+01 3,-1 88 3 -1 0.332012 -1.843984 1.204211 Rho 0.4023908E-01 |GRAD(Rho)| 0.6957097E-16 GRAD(Rho)x -0.2435135E-16 GRAD(Rho)y 0.2456565E-16 GRAD(Rho)z -0.6036274E-16 Laplacian 0.1526581E+00 (-1/4)Del**2(Rho)) -0.3816453E-01 Diamond 0.5465782E-01 Metallicity 0.2132914E+01 Ellipticity 0.8947025E-01 Gb(Abramov) 0.3900997E-01 Vb(Abramov) -0.3985540E-01 Hb(Abramov) -0.8454341E-03 Ex_ueg -0.1018394E-01 Ec_ueg -0.1882894E-02 Delta_ex -0.1173266E-01 Delta_ec 0.4253027E-02 Delta_et -0.4229973E-01 Pxc 0.5408664E+01 Qxc -0.2758662E+01 3,-1 89 3 -1 0.342413 0.653453 1.066186 Rho 0.2027563E+00 |GRAD(Rho)| 0.3786724E-15 GRAD(Rho)x -0.3314809E-15 GRAD(Rho)y -0.1147951E-15 GRAD(Rho)z -0.1426020E-15 Laplacian 0.7424875E+00 (-1/4)Del**2(Rho)) -0.1856219E+00 Diamond 0.2374396E+01 Metallicity 0.6494531E+01 Ellipticity 0.3869598E-01 Gb(Abramov) 0.3246691E+00 Vb(Abramov) -0.4637163E+00 Hb(Abramov) -0.1390472E+00 Ex_ueg -0.8797327E-01 Ec_ueg -0.1190268E-01 Delta_ex -0.8741568E-01 Delta_ec 0.1995484E-01 Delta_et -0.2835616E+00 Pxc 0.7391049E+01 Qxc -0.4380675E+01 3,-1 90 3 +1 -0.224538 0.526783 2.698371 Rho 0.6502723E-02 |GRAD(Rho)| 0.1084225E-16 GRAD(Rho)x -0.5929231E-19 GRAD(Rho)y -0.3917527E-19 GRAD(Rho)z -0.1084202E-16 Laplacian 0.2983125E-01 (-1/4)Del**2(Rho)) -0.7457813E-02 Diamond 0.9183546E-03 Metallicity 0.5233197E+00 Ellipticity -0.1971206E+01 Gb(Abramov) 0.5622345E-02 Vb(Abramov) -0.3786878E-02 Hb(Abramov) 0.1835468E-02 Ex_ueg -0.8964210E-03 Ec_ueg -0.2121434E-03 Delta_ex -0.1514548E-02 Delta_ec 0.8548438E-03 Delta_et -0.5055526E-02 Pxc 0.4225542E+01 Qxc -0.1771725E+01 3,+1 91 3 -1 1.078857 0.622400 3.866933 Rho 0.1587389E+00 |GRAD(Rho)| 0.2945852E-15 GRAD(Rho)x 0.1888951E-15 GRAD(Rho)y 0.1958340E-17 GRAD(Rho)z -0.2260426E-15 Laplacian 0.6238725E+00 (-1/4)Del**2(Rho)) -0.1559681E+00 Diamond 0.1380749E+01 Metallicity 0.5140312E+01 Ellipticity 0.1446958E+00 Gb(Abramov) 0.2375996E+00 Vb(Abramov) -0.3192310E+00 Hb(Abramov) -0.8163144E-01 Ex_ueg -0.6347891E-01 Ec_ueg -0.9005255E-02 Delta_ex -0.6819466E-01 Delta_ec 0.1605962E-01 Delta_et -0.2165505E+00 Pxc 0.7049097E+01 Qxc -0.4246343E+01 3,-1 92 3 -1 2.143786 -1.594865 -0.642224 Rho 0.4931474E-01 |GRAD(Rho)| 0.1057647E-11 GRAD(Rho)x -0.9316709E-12 GRAD(Rho)y -0.4671592E-12 GRAD(Rho)z -0.1799133E-12 Laplacian 0.2069898E+00 (-1/4)Del**2(Rho)) -0.5174745E-01 Diamond 0.1092987E+00 Metallicity 0.2207795E+01 Ellipticity 0.1449512E-01 Gb(Abramov) 0.5353959E-01 Vb(Abramov) -0.5533174E-01 Hb(Abramov) -0.1792143E-02 Ex_ueg -0.1335634E-01 Ec_ueg -0.2377030E-02 Delta_ex -0.1725623E-01 Delta_ec 0.6663483E-02 Delta_et -0.7014724E-01 Pxc 0.5618917E+01 Qxc -0.2589671E+01 3,-1 93 3 -1 2.054584 -2.737491 -1.625744 Rho 0.2350815E+00 |GRAD(Rho)| 0.2083924E-15 GRAD(Rho)x 0.1473973E-15 GRAD(Rho)y -0.4185020E-16 GRAD(Rho)z 0.1412444E-15 Laplacian 0.8577183E+00 (-1/4)Del**2(Rho)) -0.2144296E+00 Diamond 0.2957923E+01 Metallicity 0.7193924E+01 Ellipticity 0.2300561E-01 Gb(Abramov) 0.4000514E+00 Vb(Abramov) -0.5856732E+00 Hb(Abramov) -0.1856218E+00 Ex_ueg -0.1071543E+00 Ec_ueg -0.1409977E-01 Delta_ex -0.1030665E+00 Delta_ec 0.1905486E-01 Delta_et -0.2637034E+00 Pxc 0.7599718E+01 Qxc -0.5408934E+01 3,-1 94 3 +3 2.514179 1.666406 1.784204 Rho 0.1085175E-01 |GRAD(Rho)| 0.6153653E-15 GRAD(Rho)x 0.3939352E-15 GRAD(Rho)y 0.1979379E-15 GRAD(Rho)z 0.4293136E-15 Laplacian 0.4308419E-01 (-1/4)Del**2(Rho)) -0.1077105E-01 Diamond 0.7106474E-03 Metallicity 0.8507358E+00 Ellipticity -0.5071529E+00 Gb(Abramov) 0.8707917E-02 Vb(Abramov) -0.6644788E-02 Hb(Abramov) 0.2063130E-02 Ex_ueg -0.1774399E-02 Ec_ueg -0.4068245E-03 Delta_ex -0.1800347E-02 Delta_ec 0.9109756E-04 Delta_et -0.1044330E-02 Pxc 0.4361583E+01 Qxc -0.1976285E+02 3,+3 95 3 -1 3.507917 1.728278 0.634560 Rho 0.7207292E-01 |GRAD(Rho)| 0.4763098E-16 GRAD(Rho)x -0.1426321E-16 GRAD(Rho)y 0.4172823E-16 GRAD(Rho)z 0.1800072E-16 Laplacian 0.2965135E+00 (-1/4)Del**2(Rho)) -0.7412837E-01 Diamond 0.2460697E+00 Metallicity 0.2900829E+01 Ellipticity 0.3520201E-01 Gb(Abramov) 0.8525788E-01 Vb(Abramov) -0.9638738E-01 Hb(Abramov) -0.1112950E-01 Ex_ueg -0.2215208E-01 Ec_ueg -0.3667151E-02 Delta_ex -0.2676559E-01 Delta_ec 0.8760938E-02 Delta_et -0.1013006E+00 Pxc 0.6040679E+01 Qxc -0.3055105E+01 3,-1 96 3 -1 -2.980490 0.935748 -2.687266 Rho 0.2534659E+00 |GRAD(Rho)| 0.1145706E-14 GRAD(Rho)x 0.9178856E-15 GRAD(Rho)y 0.1668452E-15 GRAD(Rho)z 0.6650496E-15 Laplacian 0.9199584E+00 (-1/4)Del**2(Rho)) -0.2299896E+00 Diamond 0.3454093E+01 Metallicity 0.7604035E+01 Ellipticity 0.6971179E-02 Gb(Abramov) 0.4448012E+00 Vb(Abramov) -0.6596128E+00 Hb(Abramov) -0.2148116E+00 Ex_ueg -0.1184707E+00 Ec_ueg -0.1537493E-01 Delta_ex -0.1126490E+00 Delta_ec 0.1981033E-01 Delta_et -0.2739457E+00 Pxc 0.7705447E+01 Qxc -0.5686378E+01 3,-1 97 3 +1 -0.906863 -1.619297 1.059779 Rho 0.2243241E-01 |GRAD(Rho)| 0.2649576E-16 GRAD(Rho)x -0.1210118E-16 GRAD(Rho)y 0.1292317E-17 GRAD(Rho)z -0.2353543E-16 Laplacian 0.8288822E-01 (-1/4)Del**2(Rho)) -0.2072206E-01 Diamond 0.7511554E-02 Metallicity 0.1483361E+01 Ellipticity -0.2032781E+01 Gb(Abramov) 0.1893775E-01 Vb(Abramov) -0.1715345E-01 Hb(Abramov) 0.1784304E-02 Ex_ueg -0.4672539E-02 Ec_ueg -0.9603295E-03 Delta_ex -0.4779309E-02 Delta_ec 0.9970950E-03 Delta_et -0.8693930E-02 Pxc 0.4865558E+01 Qxc -0.4793233E+01 3,+1 98 3 -1 -0.047557 -0.190651 0.582900 Rho 0.1916105E+00 |GRAD(Rho)| 0.1031601E-15 GRAD(Rho)x 0.5014979E-17 GRAD(Rho)y -0.8508128E-16 GRAD(Rho)z -0.5812088E-16 Laplacian 0.6160513E+00 (-1/4)Del**2(Rho)) -0.1540128E+00 Diamond 0.1837182E+01 Metallicity 0.7123527E+01 Ellipticity 0.1923664E-01 Gb(Abramov) 0.2855276E+00 Vb(Abramov) -0.4170424E+00 Hb(Abramov) -0.1315148E+00 Ex_ueg -0.8158508E-01 Ec_ueg -0.1115856E-01 Delta_ex -0.7149401E-01 Delta_ec 0.1675147E-01 Delta_et -0.2362009E+00 Pxc 0.7311435E+01 Qxc -0.4267925E+01 3,-1 99 3 -1 0.143674 1.016470 -2.734751 Rho 0.8861160E-01 |GRAD(Rho)| 0.1349307E-13 GRAD(Rho)x -0.1122726E-13 GRAD(Rho)y -0.3256770E-14 GRAD(Rho)z 0.6738323E-14 Laplacian 0.3462734E+00 (-1/4)Del**2(Rho)) -0.8656835E-01 Diamond 0.3703989E+00 Metallicity 0.3504922E+01 Ellipticity 0.9300024E-02 Gb(Abramov) 0.1082815E+00 Vb(Abramov) -0.1299946E+00 Hb(Abramov) -0.2171310E-01 Ex_ueg -0.2917690E-01 Ec_ueg -0.4640513E-02 Delta_ex -0.3278067E-01 Delta_ec 0.9848939E-02 Delta_et -0.1192754E+00 Pxc 0.6287431E+01 Qxc -0.3328345E+01 3,-1 100 3 -1 -0.678704 0.358395 1.121606 Rho 0.2117185E+00 |GRAD(Rho)| 0.1642250E-15 GRAD(Rho)x 0.1344264E-15 GRAD(Rho)y 0.7897694E-16 GRAD(Rho)z -0.5159482E-16 Laplacian 0.7812968E+00 (-1/4)Del**2(Rho)) -0.1953242E+00 Diamond 0.2580238E+01 Metallicity 0.6633283E+01 Ellipticity 0.5061521E-01 Gb(Abramov) 0.3461562E+00 Vb(Abramov) -0.4969883E+00 Hb(Abramov) -0.1508320E+00 Ex_ueg -0.9319591E-01 Ec_ueg -0.1250605E-01 Delta_ex -0.9265984E-01 Delta_ec 0.2018500E-01 Delta_et -0.2864421E+00 Pxc 0.7452068E+01 Qxc -0.4590530E+01 3,-1 101 3 +1 -0.293106 1.084403 -1.809992 Rho 0.2351351E-01 |GRAD(Rho)| 0.6477974E-16 GRAD(Rho)x 0.4188678E-16 GRAD(Rho)y -0.1061260E-17 GRAD(Rho)z -0.4940431E-16 Laplacian 0.8968554E-01 (-1/4)Del**2(Rho)) -0.2242138E-01 Diamond 0.9574781E-02 Metallicity 0.1482813E+01 Ellipticity -0.2396583E+01 Gb(Abramov) 0.2048871E-01 Vb(Abramov) -0.1855604E-01 Hb(Abramov) 0.1932674E-02 Ex_ueg -0.4975174E-02 Ec_ueg -0.1014167E-02 Delta_ex -0.5345409E-02 Delta_ec 0.1268113E-02 Delta_et -0.1109597E-01 Pxc 0.4905677E+01 Qxc -0.4215247E+01 3,+1 102 3 -1 0.379480 1.262275 -1.421157 Rho 0.3841578E-01 |GRAD(Rho)| 0.4659758E-16 GRAD(Rho)x -0.4216308E-16 GRAD(Rho)y 0.7584649E-17 GRAD(Rho)z -0.1833255E-16 Laplacian 0.1550764E+00 (-1/4)Del**2(Rho)) -0.3876910E-01 Diamond 0.5553412E-01 Metallicity 0.1943495E+01 Ellipticity 0.5245638E-01 Gb(Abramov) 0.3840399E-01 Vb(Abramov) -0.3803889E-01 Hb(Abramov) 0.3651074E-03 Ex_ueg -0.9573363E-02 Ec_ueg -0.1785336E-02 Delta_ex -0.1198928E-01 Delta_ec 0.4694285E-02 Delta_et -0.4615205E-01 Pxc 0.5362219E+01 Qxc -0.2554016E+01 3,-1 103 3 -1 0.766952 2.199070 -2.213926 Rho 0.1247963E+00 |GRAD(Rho)| 0.2428201E-15 GRAD(Rho)x 0.9758836E-16 GRAD(Rho)y -0.2103894E-15 GRAD(Rho)z -0.7193343E-16 Laplacian 0.4894972E+00 (-1/4)Del**2(Rho)) -0.1223743E+00 Diamond 0.7926740E+00 Metallicity 0.4387319E+01 Ellipticity 0.3276439E-01 Gb(Abramov) 0.1710654E+00 Vb(Abramov) -0.2197565E+00 Hb(Abramov) -0.4869108E-01 Ex_ueg -0.4605966E-01 Ec_ueg -0.6850222E-02 Delta_ex -0.5023824E-01 Delta_ec 0.1292634E-01 Delta_et -0.1671605E+00 Pxc 0.6723820E+01 Qxc -0.3886500E+01 3,-1 104 3 -1 1.323239 -2.799787 -0.296628 Rho 0.1028146E+00 |GRAD(Rho)| 0.3894878E-15 GRAD(Rho)x -0.1064699E-16 GRAD(Rho)y 0.1419661E-15 GRAD(Rho)z -0.3625369E-15 Laplacian 0.4016491E+00 (-1/4)Del**2(Rho)) -0.1004123E+00 Diamond 0.5229149E+00 Metallicity 0.3871305E+01 Ellipticity 0.2208165E-01 Gb(Abramov) 0.1317293E+00 Vb(Abramov) -0.1630463E+00 Hb(Abramov) -0.3131700E-01 Ex_ueg -0.3557333E-01 Ec_ueg -0.5495861E-02 Delta_ex -0.3950103E-01 Delta_ec 0.1131876E-01 Delta_et -0.1416123E+00 Pxc 0.6472749E+01 Qxc -0.3489873E+01 3,-1 105 3 -1 1.760268 -0.464124 3.192538 Rho 0.1241723E+00 |GRAD(Rho)| 0.5427098E-15 GRAD(Rho)x 0.1266077E-15 GRAD(Rho)y 0.5072033E-15 GRAD(Rho)z 0.1457710E-15 Laplacian 0.5246979E+00 (-1/4)Del**2(Rho)) -0.1311745E+00 Diamond 0.8638350E+00 Metallicity 0.4058929E+01 Ellipticity 0.2340464E-01 Gb(Abramov) 0.1761876E+00 Vb(Abramov) -0.2212008E+00 Hb(Abramov) -0.4501316E-01 Ex_ueg -0.4575282E-01 Ec_ueg -0.6811300E-02 Delta_ex -0.5403311E-01 Delta_ec 0.1431309E-01 Delta_et -0.1857067E+00 Pxc 0.6717193E+01 Qxc -0.3775083E+01 3,-1 106 3 -1 -0.517706 0.483089 2.865852 Rho 0.6762965E-02 |GRAD(Rho)| 0.6368456E-15 GRAD(Rho)x 0.2920112E-15 GRAD(Rho)y 0.2723931E-16 GRAD(Rho)z -0.5652962E-15 Laplacian 0.2909846E-01 (-1/4)Del**2(Rho)) -0.7274614E-02 Diamond 0.1419104E-02 Metallicity 0.5727587E+00 Ellipticity 0.5629417E+00 Gb(Abramov) 0.5544176E-02 Vb(Abramov) -0.3813738E-02 Hb(Abramov) 0.1730438E-02 Ex_ueg -0.9445708E-03 Ec_ueg -0.2235518E-03 Delta_ex -0.1784059E-02 Delta_ec 0.1359901E-02 Delta_et -0.7913139E-02 Pxc 0.4225288E+01 Qxc -0.1311903E+01 3,-1 107 3 -1 2.552921 4.359413 2.050381 Rho 0.2560302E+00 |GRAD(Rho)| 0.4125346E-15 GRAD(Rho)x -0.3697129E-16 GRAD(Rho)y -0.4051664E-15 GRAD(Rho)z -0.6825053E-16 Laplacian 0.9042259E+00 (-1/4)Del**2(Rho)) -0.2260565E+00 Diamond 0.3463952E+01 Metallicity 0.7867225E+01 Ellipticity 0.4540178E-02 Gb(Abramov) 0.4471105E+00 Vb(Abramov) -0.6681646E+00 Hb(Abramov) -0.2210541E+00 Ex_ueg -0.1200715E+00 Ec_ueg -0.1555427E-01 Delta_ex -0.1111509E+00 Delta_ec 0.1965141E-01 Delta_et -0.2729437E+00 Pxc 0.7719522E+01 Qxc -0.5656127E+01 3,-1 108 3 -1 2.931117 3.095286 1.311006 Rho 0.2141864E+00 |GRAD(Rho)| 0.7532872E-15 GRAD(Rho)x 0.6455340E-15 GRAD(Rho)y -0.1065229E-16 GRAD(Rho)z -0.3880902E-15 Laplacian 0.8018204E+00 (-1/4)Del**2(Rho)) -0.2004551E+00 Diamond 0.2503870E+01 Metallicity 0.6589549E+01 Ellipticity 0.4520013E-01 Gb(Abramov) 0.3537882E+00 Vb(Abramov) -0.5071213E+00 Hb(Abramov) -0.1533331E+00 Ex_ueg -0.9464713E-01 Ec_ueg -0.1267297E-01 Delta_ex -0.9424901E-01 Delta_ec 0.1864652E-01 Delta_et -0.2581586E+00 Pxc 0.7468424E+01 Qxc -0.5054510E+01 3,-1 109 3 -1 -3.230655 -1.421975 1.266105 Rho 0.2408489E+00 |GRAD(Rho)| 0.4367342E-15 GRAD(Rho)x -0.2148889E-15 GRAD(Rho)y 0.3432178E-16 GRAD(Rho)z 0.3786576E-15 Laplacian 0.8520480E+00 (-1/4)Del**2(Rho)) -0.2130120E+00 Diamond 0.3054274E+01 Metallicity 0.7540329E+01 Ellipticity 0.1581312E-01 Gb(Abramov) 0.4097047E+00 Vb(Abramov) -0.6063975E+00 Hb(Abramov) -0.1966927E+00 Ex_ueg -0.1106738E+00 Ec_ueg -0.1449782E-01 Delta_ex -0.1031880E+00 Delta_ec 0.1906750E-01 Delta_et -0.2653239E+00 Pxc 0.7633822E+01 Qxc -0.5411720E+01 3,-1 110 3 -1 -0.870025 4.530816 -0.830867 Rho 0.2621519E+00 |GRAD(Rho)| 0.7974738E-14 GRAD(Rho)x 0.1510944E-14 GRAD(Rho)y -0.7549408E-14 GRAD(Rho)z 0.2078443E-14 Laplacian 0.9649895E+00 (-1/4)Del**2(Rho)) -0.2412474E+00 Diamond 0.3782023E+01 Metallicity 0.7667946E+01 Ellipticity 0.6911063E-02 Gb(Abramov) 0.4691436E+00 Vb(Abramov) -0.6970398E+00 Hb(Abramov) -0.2278962E+00 Ex_ueg -0.1239146E+00 Ec_ueg -0.1598384E-01 Delta_ex -0.1192591E+00 Delta_ec 0.2063906E-01 Delta_et -0.2858664E+00 Pxc 0.7752492E+01 Qxc -0.5778320E+01 3,-1 111 3 -1 2.478383 0.358434 4.284538 Rho 0.2602177E+00 |GRAD(Rho)| 0.7010651E-15 GRAD(Rho)x 0.4806810E-15 GRAD(Rho)y -0.1688103E-15 GRAD(Rho)z 0.4816026E-15 Laplacian 0.9831927E+00 (-1/4)Del**2(Rho)) -0.2457982E+00 Diamond 0.3796128E+01 Metallicity 0.7433656E+01 Ellipticity 0.4959104E-02 Gb(Abramov) 0.4683953E+00 Vb(Abramov) -0.6909924E+00 Hb(Abramov) -0.2225971E+00 Ex_ueg -0.1226970E+00 Ec_ueg -0.1584789E-01 Delta_ex -0.1211615E+00 Delta_ec 0.2088044E-01 Delta_et -0.2882285E+00 Pxc 0.7742170E+01 Qxc -0.5802633E+01 3,-1 112 3 -1 0.148786 0.638199 4.904736 Rho 0.3314117E+00 |GRAD(Rho)| 0.1084037E-14 GRAD(Rho)x -0.5254401E-15 GRAD(Rho)y -0.4291799E-16 GRAD(Rho)z 0.9472098E-15 Laplacian -0.1773492E+01 (-1/4)Del**2(Rho)) 0.4433730E+00 Diamond 0.6344665E+01 Metallicity -0.6166853E+01 Ellipticity 0.4065637E-02 Gb(Abramov) 0.1601207E+00 Vb(Abramov) -0.7636144E+00 Hb(Abramov) -0.6034937E+00 Ex_ueg -0.1693852E+00 Ec_ueg -0.2098785E-01 Delta_ex 0.1794672E+00 Delta_ec 0.6113912E-01 Delta_et -0.1475074E+01 Pxc 0.8070632E+01 Qxc 0.2935390E+01 3,-1 113 3 -1 1.504142 0.755389 2.448044 Rho 0.6172143E-01 |GRAD(Rho)| 0.1216717E-12 GRAD(Rho)x 0.5771987E-13 GRAD(Rho)y -0.2035240E-14 GRAD(Rho)z 0.1070900E-12 Laplacian 0.2536747E+00 (-1/4)Del**2(Rho)) -0.6341868E-01 Diamond 0.1731828E+00 Metallicity 0.2618560E+01 Ellipticity 0.2239965E-01 Gb(Abramov) 0.6995673E-01 Vb(Abramov) -0.7649477E-01 Hb(Abramov) -0.6538045E-02 Ex_ueg -0.1801495E-01 Ec_ueg -0.3072360E-02 Delta_ex -0.2209038E-01 Delta_ec 0.7660046E-02 Delta_et -0.8531305E-01 Pxc 0.5863554E+01 Qxc -0.2883844E+01 3,-1 114 3 -1 -2.552562 -0.822889 -0.010915 Rho 0.1088736E+00 |GRAD(Rho)| 0.3895457E-15 GRAD(Rho)x -0.1410200E-15 GRAD(Rho)y 0.2419533E-15 GRAD(Rho)z -0.2707727E-15 Laplacian 0.4564879E+00 (-1/4)Del**2(Rho)) -0.1141220E+00 Diamond 0.6318391E+00 Metallicity 0.3747326E+01 Ellipticity 0.2105414E-01 Gb(Abramov) 0.1473567E+00 Vb(Abramov) -0.1805914E+00 Hb(Abramov) -0.3323471E-01 Ex_ueg -0.3839563E-01 Ec_ueg -0.5865648E-02 Delta_ex -0.4542368E-01 Delta_ec 0.1256666E-01 Delta_et -0.1587966E+00 Pxc 0.6545846E+01 Qxc -0.3614619E+01 3,-1 115 3 -1 -2.241167 1.967490 -1.835844 Rho 0.1792891E+00 |GRAD(Rho)| 0.1701389E-15 GRAD(Rho)x 0.6544177E-16 GRAD(Rho)y -0.1526557E-15 GRAD(Rho)z -0.3688998E-16 Laplacian 0.6906182E+00 (-1/4)Del**2(Rho)) -0.1726545E+00 Diamond 0.1744789E+01 Metallicity 0.5688069E+01 Ellipticity 0.4932932E-01 Gb(Abramov) 0.2787815E+00 Vb(Abramov) -0.3849085E+00 Hb(Abramov) -0.1061270E+00 Ex_ueg -0.7466610E-01 Ec_ueg -0.1034412E-01 Delta_ex -0.7761562E-01 Delta_ec 0.1689542E-01 Delta_et -0.2303528E+00 Pxc 0.7218220E+01 Qxc -0.4593884E+01 3,-1 116 3 -1 -0.099550 3.311520 -1.378240 Rho 0.1488372E+00 |GRAD(Rho)| 0.1224253E-12 GRAD(Rho)x -0.7279008E-13 GRAD(Rho)y 0.4390209E-13 GRAD(Rho)z 0.8810319E-13 Laplacian 0.5858044E+00 (-1/4)Del**2(Rho)) -0.1464511E+00 Diamond 0.1183286E+01 Metallicity 0.4917147E+01 Ellipticity 0.4248687E-01 Gb(Abramov) 0.2176543E+00 Vb(Abramov) -0.2888575E+00 Hb(Abramov) -0.7120322E-01 Ex_ueg -0.5825508E-01 Ec_ueg -0.8369121E-02 Delta_ex -0.6286214E-01 Delta_ec 0.1502128E-01 Delta_et -0.2000404E+00 Pxc 0.6960717E+01 Qxc -0.4184874E+01 3,-1 117 3 -1 0.115683 3.735013 0.015947 Rho 0.1313480E+00 |GRAD(Rho)| 0.1941397E-15 GRAD(Rho)x 0.1556914E-15 GRAD(Rho)y -0.2752518E-16 GRAD(Rho)z -0.1126622E-15 Laplacian 0.5617666E+00 (-1/4)Del**2(Rho)) -0.1404417E+00 Diamond 0.9889920E+00 Metallicity 0.4163223E+01 Ellipticity 0.3126097E-01 Gb(Abramov) 0.1910761E+00 Vb(Abramov) -0.2417105E+00 Hb(Abramov) -0.5063443E-01 Ex_ueg -0.4931166E-01 Ec_ueg -0.7260435E-02 Delta_ex -0.5862706E-01 Delta_ec 0.1511345E-01 Delta_et -0.1979593E+00 Pxc 0.6791833E+01 Qxc -0.3879133E+01 3,-1 118 3 +1 0.773063 -2.139517 0.247822 Rho 0.2770164E-01 |GRAD(Rho)| 0.5614072E-16 GRAD(Rho)x 0.2455899E-16 GRAD(Rho)y -0.4967835E-16 GRAD(Rho)z 0.8983239E-17 Laplacian 0.1146531E+00 (-1/4)Del**2(Rho)) -0.2866326E-01 Diamond 0.1768858E-01 Metallicity 0.1524298E+01 Ellipticity -0.3759526E+01 Gb(Abramov) 0.2639074E-01 Vb(Abramov) -0.2411821E-01 Hb(Abramov) 0.2272528E-02 Ex_ueg -0.6190499E-02 Ec_ueg -0.1225676E-02 Delta_ex -0.7369104E-02 Delta_ec 0.2016096E-02 Delta_et -0.1823393E-01 Pxc 0.5050680E+01 Qxc -0.3655136E+01 3,+1 119 3 -1 1.479404 3.682759 1.143081 Rho 0.1642062E+00 |GRAD(Rho)| 0.1843827E-15 GRAD(Rho)x 0.1561522E-15 GRAD(Rho)y 0.4494018E-16 GRAD(Rho)z -0.8714275E-16 Laplacian 0.7075952E+00 (-1/4)Del**2(Rho)) -0.1768988E+00 Diamond 0.1588482E+01 Metallicity 0.4795244E+01 Ellipticity 0.1529535E-01 Gb(Abramov) 0.2593113E+00 Vb(Abramov) -0.3417239E+00 Hb(Abramov) -0.8241254E-01 Ex_ueg -0.6641063E-01 Ec_ueg -0.9359030E-02 Delta_ex -0.7761959E-01 Delta_ec 0.1739000E-01 Delta_et -0.2338412E+00 Pxc 0.7095889E+01 Qxc -0.4463460E+01 3,-1 120 3 -1 -0.254455 0.762203 0.258379 Rho 0.1964291E+00 |GRAD(Rho)| 0.3255594E-15 GRAD(Rho)x 0.7336836E-16 GRAD(Rho)y -0.2443515E-15 GRAD(Rho)z -0.2022334E-15 Laplacian 0.6729239E+00 (-1/4)Del**2(Rho)) -0.1682310E+00 Diamond 0.2110658E+01 Metallicity 0.6797100E+01 Ellipticity 0.1481133E-01 Gb(Abramov) 0.3027344E+00 Vb(Abramov) -0.4372379E+00 Hb(Abramov) -0.1345035E+00 Ex_ueg -0.8433209E-01 Ec_ueg -0.1147941E-01 Delta_ex -0.7887592E-01 Delta_ec 0.1871817E-01 Delta_et -0.2663565E+00 Pxc 0.7346380E+01 Qxc -0.4213869E+01 3,-1 121 3 -1 2.179164 2.962100 2.618280 Rho 0.1710921E+00 |GRAD(Rho)| 0.1352194E-12 GRAD(Rho)x 0.7925774E-14 GRAD(Rho)y 0.7582932E-13 GRAD(Rho)z -0.1116753E-12 Laplacian 0.6777101E+00 (-1/4)Del**2(Rho)) -0.1694275E+00 Diamond 0.1609408E+01 Metallicity 0.5361495E+01 Ellipticity 0.3764648E-01 Gb(Abramov) 0.2643492E+00 Vb(Abramov) -0.3592708E+00 Hb(Abramov) -0.9492163E-01 Ex_ueg -0.7014958E-01 Ec_ueg -0.9807118E-02 Delta_ex -0.7520085E-01 Delta_ec 0.1664510E-01 Delta_et -0.2253620E+00 Pxc 0.7152925E+01 Qxc -0.4517896E+01 3,-1 122 3 -1 0.711816 -3.428186 2.691872 Rho 0.2542061E+00 |GRAD(Rho)| 0.5364913E-12 GRAD(Rho)x -0.6995556E-13 GRAD(Rho)y 0.4165043E-12 GRAD(Rho)z -0.3308374E-12 Laplacian 0.9244603E+00 (-1/4)Del**2(Rho)) -0.2311151E+00 Diamond 0.3481805E+01 Metallicity 0.7603875E+01 Ellipticity 0.9797012E-03 Gb(Abramov) 0.4469717E+00 Vb(Abramov) -0.6628284E+00 Hb(Abramov) -0.2158567E+00 Ex_ueg -0.1189323E+00 Ec_ueg -0.1542667E-01 Delta_ex -0.1132803E+00 Delta_ec 0.1987715E-01 Delta_et -0.2748218E+00 Pxc 0.7709526E+01 Qxc -0.5699023E+01 3,-1 123 3 -1 0.598984 -2.686409 -1.619006 Rho 0.2357577E+00 |GRAD(Rho)| 0.2366101E-14 GRAD(Rho)x 0.2064646E-14 GRAD(Rho)y 0.7580742E-15 GRAD(Rho)z 0.8723491E-15 Laplacian 0.8680342E+00 (-1/4)Del**2(Rho)) -0.2170085E+00 Diamond 0.2996018E+01 Metallicity 0.7142540E+01 Ellipticity 0.1888586E-01 Gb(Abramov) 0.4030044E+00 Vb(Abramov) -0.5890003E+00 Hb(Abramov) -0.1859959E+00 Ex_ueg -0.1075655E+00 Ec_ueg -0.1414635E-01 Delta_ex -0.1043414E+00 Delta_ec 0.1919141E-01 Delta_et -0.2652931E+00 Pxc 0.7603762E+01 Qxc -0.5436881E+01 3,-1 124 3 -1 0.977652 -3.010324 1.265751 Rho 0.1829652E+00 |GRAD(Rho)| 0.1788787E-11 GRAD(Rho)x 0.7000425E-12 GRAD(Rho)y -0.5651236E-12 GRAD(Rho)z -0.1546070E-11 Laplacian 0.6931046E+00 (-1/4)Del**2(Rho)) -0.1732762E+00 Diamond 0.1792911E+01 Metallicity 0.5862665E+01 Ellipticity 0.5560585E-01 Gb(Abramov) 0.2848275E+00 Vb(Abramov) -0.3963787E+00 Hb(Abramov) -0.1115513E+00 Ex_ueg -0.7671430E-01 Ec_ueg -0.1058620E-01 Delta_ex -0.7828316E-01 Delta_ec 0.1684742E-01 Delta_et -0.2301396E+00 Pxc 0.7246631E+01 Qxc -0.4646597E+01 3,-1 125 3 -1 -1.497620 3.178554 -1.155385 Rho 0.1164829E+00 |GRAD(Rho)| 0.3501307E-15 GRAD(Rho)x 0.2156614E-15 GRAD(Rho)y 0.1462860E-15 GRAD(Rho)z 0.2338421E-15 Laplacian 0.4546495E+00 (-1/4)Del**2(Rho)) -0.1136624E+00 Diamond 0.6878228E+00 Metallicity 0.4210884E+01 Ellipticity 0.5965668E-02 Gb(Abramov) 0.1555448E+00 Vb(Abramov) -0.1974272E+00 Hb(Abramov) -0.4188240E-01 Ex_ueg -0.4201470E-01 Ec_ueg -0.6333918E-02 Delta_ex -0.4604122E-01 Delta_ec 0.1245445E-01 Delta_et -0.1595516E+00 Pxc 0.6633288E+01 Qxc -0.3696768E+01 3,-1 126 3 -1 -1.276329 3.495581 0.208366 Rho 0.1574747E+00 |GRAD(Rho)| 0.3776791E-15 GRAD(Rho)x -0.2905255E-15 GRAD(Rho)y 0.6488272E-17 GRAD(Rho)z 0.2412350E-15 Laplacian 0.6057663E+00 (-1/4)Del**2(Rho)) -0.1514416E+00 Diamond 0.1330983E+01 Metallicity 0.5223875E+01 Ellipticity 0.1274382E+00 Gb(Abramov) 0.2328130E+00 Vb(Abramov) -0.3141845E+00 Hb(Abramov) -0.8137146E-01 Ex_ueg -0.6280577E-01 Ec_ueg -0.8923708E-02 Delta_ex -0.6611445E-01 Delta_ec 0.1567660E-01 Delta_et -0.2112790E+00 Pxc 0.7038080E+01 Qxc -0.4217398E+01 3,-1 127 3 -1 -2.490251 0.337759 -1.365672 Rho 0.1695996E+00 |GRAD(Rho)| 0.1339929E-15 GRAD(Rho)x -0.5336308E-16 GRAD(Rho)y 0.1126215E-15 GRAD(Rho)z -0.4922278E-16 Laplacian 0.7132810E+00 (-1/4)Del**2(Rho)) -0.1783203E+00 Diamond 0.1648840E+01 Metallicity 0.5020269E+01 Ellipticity 0.3541780E-01 Gb(Abramov) 0.2680828E+00 Vb(Abramov) -0.3578453E+00 Hb(Abramov) -0.8976253E-01 Ex_ueg -0.6933481E-01 Ec_ueg -0.9709757E-02 Delta_ex -0.7874385E-01 Delta_ec 0.1714610E-01 Delta_et -0.2307766E+00 Pxc 0.7140736E+01 Qxc -0.4592523E+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 88 80 124 86 122 79 46 53 126 117 110 125 116 77 78 71 76 74 95 49 81 114 109 48 65 102 61 66 99 103 107 69 119 121 108 113 91 105 64 70 111 87 93 55 92 123 104 84 127 96 83 115 98 106 100 120 89 112 45 1 1 1 1 1 2 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 15 16 17 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 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 36 36 36 43 42 2.478962 1.857071 1.845268 1.838700 1.721859 1.727003 3.073181 2.382933 1.910362 1.958145 1.709954 2.021770 1.929198 2.735201 1.712441 1.770899 1.987680 1.926570 2.187321 2.605716 2.181776 2.010354 1.715872 2.062962 1.707267 2.466951 1.892080 1.875679 2.109022 1.974127 1.719593 2.767470 1.869899 1.867401 1.783793 2.279205 1.905231 1.980923 1.999502 1.953915 1.712332 2.329026 1.724963 1.949126 2.338111 1.723458 2.046926 2.472639 1.860380 1.723007 1.823795 1.851565 1.583625 3.062918 1.542659 1.570126 1.553266 0.980776 0.981069 2.480119 1.857268 1.845734 1.839183 1.721863 1.727097 3.080477 2.384277 1.911227 1.958317 1.709959 2.022628 1.929943 2.736675 1.712484 1.771140 1.988171 1.927174 2.188683 2.609501 2.183605 2.010801 1.715933 2.063932 1.707276 2.467998 1.892617 1.876347 2.110217 1.975017 1.719609 2.773280 1.870041 1.867866 1.784011 2.280568 1.906161 1.981179 2.000353 1.954751 1.712336 2.330690 1.724996 1.949697 2.338579 1.723482 2.047934 2.473556 1.860634 1.723016 1.824281 1.851936 1.583855 3.071608 1.542759 1.570172 1.553390 0.981030 0.981327 29 22 22 23 21 22 33 27 25 23 20 25 23 31 26 22 26 23 25 29 27 23 21 28 21 29 26 27 25 25 21 31 22 23 22 27 25 29 23 28 21 27 23 25 27 22 28 29 22 21 25 22 21 33 21 23 22 21 22 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 W O W Mo Mo Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.5296 -0.6350 2.5297 2.3399 2.1943 2.3786 2.5599 -0.6221 -0.7239 2.5450 2.2901 2.5349 -1.0596 -0.8763 -1.0746 -1.0189 -0.6903 -0.9687 -0.6629 -0.8972 -0.6476 -0.8165 -0.7058 -0.9735 -0.9848 -0.6866 -0.8983 -0.6503 -0.6436 -0.7281 -0.9053 -0.9523 -0.9407 -0.9399 -0.9246 2.2202 -0.6825 -0.8746 -0.9297 -0.9152 -0.7203 0.3164 0.3114 2.0700 1.9862 2.1021 1.9435 2.0247 1.9548 2.0518 1.9925 1.9813 2.0993 1.9902 2.0614 1.9026 1.9235 1.8933 1.8928 1.8894 1.9332 1.9838 1.9444 1.9903 1.9715 1.8891 1.9315 1.9305 1.9830 1.9466 1.9883 1.9867 1.9781 1.9552 1.9480 1.9503 1.9519 1.9522 2.5197 1.9817 1.9613 1.9499 1.9509 1.9803 0.5838 0.5894 6.0950 4.6137 6.1039 6.0777 6.1032 6.0579 6.0833 4.5917 4.7028 6.1018 6.0617 6.0908 5.1174 4.9090 5.1414 5.0879 4.7671 5.0070 4.6444 4.9250 4.6205 4.8139 4.7828 5.0110 5.0251 4.6619 4.9236 4.6257 4.6211 4.7108 4.9154 4.9695 4.9566 4.9515 4.9412 7.4248 4.6594 4.8757 4.9461 4.9343 4.7004 0.0998 0.0992 3.2783 0.0351 3.2357 3.6390 3.6778 3.6087 3.2785 0.0379 0.0398 3.2247 3.6580 3.2858 0.0396 0.0439 0.0399 0.0382 0.0338 0.0285 0.0347 0.0278 0.0369 0.0311 0.0339 0.0310 0.0292 0.0417 0.0281 0.0363 0.0358 0.0392 0.0347 0.0349 0.0337 0.0366 0.0312 0.8354 0.0415 0.0375 0.0337 0.0300 0.0396 0.0000 0.0000 14.0270 0.0000 14.0285 0.0000 0.0000 0.0000 14.0266 0.0000 0.0000 14.0292 0.0000 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 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 W O W Mo Mo Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.475951 -0.919158 2.548895 3.145506 3.115427 3.179592 2.477948 -0.883289 -0.740567 2.561038 3.150439 2.471979 -1.112234 -0.978056 -1.071605 -1.038427 -0.518623 -1.054099 -0.928949 -1.159968 -0.911657 -1.073749 -0.528290 -0.932429 -0.936840 -0.695924 -1.160301 -0.919108 -0.920499 -0.750503 -0.967360 -0.899551 -0.993516 -0.891577 -1.034041 1.987196 -0.693413 -0.927028 -0.994929 -1.013064 -0.739079 0.135712 0.138149 1.962056 -0.686622 1.978122 2.367480 2.338546 2.391890 1.966642 -0.619347 -0.598238 1.981154 2.361220 1.963228 -0.926797 -0.817123 -0.838269 -0.811059 -0.677903 -0.814021 -0.684817 -0.895855 -0.645486 -0.853541 -0.693991 -0.690282 -0.686992 -0.556681 -0.898055 -0.659922 -0.680758 -0.607738 -0.793234 -0.707353 -0.796559 -0.708427 -0.809239 1.549662 -0.555719 -0.768629 -0.802080 -0.803798 -0.594394 0.412149 0.410783 2.018651 -0.691635 2.089524 2.425238 2.412915 2.468981 2.065720 -0.583983 -0.585179 2.128208 2.445378 2.045743 -0.944649 -0.807239 -0.867780 -0.852734 -0.701934 -0.908083 -0.673065 -0.980669 -0.610393 -0.895988 -0.649263 -0.796364 -0.797166 -0.532004 -0.960804 -0.652731 -0.669429 -0.590582 -0.832248 -0.777425 -0.839251 -0.771043 -0.873467 1.580170 -0.546256 -0.795888 -0.863338 -0.869472 -0.564896 0.378832 0.425600 -4.80955083 7.27915252 7.36967597 11.42059387 -19.79663679 -18.06635779 -11.72939533 -2.36652353 14.16815926 22.16316032 -299.3620 312.4218 -82.1020 -278.1004 -2.3904 -349.5330 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 Apr22-2024 07:04:02 Nodes: 1 Procs: 1 0 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Apr22-2024 07:04:03 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Apr22-2024 07:04:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Apr22-2024 07:04:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr22-2024 07:04:07 Nodes: 1 Procs: 1 Apr22-2024 07:04:08 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr22-2024 07:04:10 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.49155407 -12.65533656 -12.73329785 -12.76564399 -12.79277433 -12.80188622 -12.80627836 -12.81825412 -12.82098586 -12.82507726 -12.82680384 -12.82772610 -12.82818507 -12.82849991 -12.82865199 -12.82883512 -12.82889492 -12.82899818 -12.82910076 -12.82925533 -12.82939253 -12.82948019 -12.82954942 -12.82963640 -12.82971722 -12.82984338 -12.83007377 -12.83035995 -12.83077227 -12.83172219 -12.83296872 -12.83338339 -12.83528517 -12.83708975 -12.83782693 -12.83874235 -12.83920223 -12.84032341 -12.84125305 -12.84212885 -12.84257552 -12.84298135 -12.84345726 -12.84362573 -12.84383995 -12.84393040 -12.84402021 -12.84408371 -12.84412206 -12.84416696 -12.84421193 -12.84426807 -12.84431897 -12.84436142 -12.84440615 -12.84440944 -12.84444220 -12.84447049 -12.84449459 -12.84450370 -12.84451725 -12.84454277 -12.84454146 -12.84455092 -12.84456116 -12.84458344 -12.84463158 -12.84466705 -12.84473646 -12.84480939 -12.84481620 -12.84483695 -12.84488028 -12.84490158 -12.84491920 -12.84492706 -12.84494588 -12.84497022 -12.84498696 -12.84500535 -12.84502821 -12.84504730 -12.84507810 -12.84508668 -12.84509419 -12.84510033 GEOMETRY CONVERGED