ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr27-2024 00:19:52 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 0.62 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr27-2024 00:19:52 Nodes: 1 Procs: 1 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr27-2024 00:19:53 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.02 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr27-2024 00:19:52 Nodes: 1 Procs: 1 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 0 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 Apr27-2024 00:19:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr27-2024 00:19:55 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr27-2024 00:19:52 Nodes: 1 Procs: 1 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 0 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 Apr27-2024 00:19:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr27-2024 00:19:55 Silicon (TZP, 1s frozen) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.27 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 Apr27-2024 00:19:52 Nodes: 1 Procs: 1 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 0 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 Apr27-2024 00:19:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Apr27-2024 00:19:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr27-2024 00:19:58 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2050.8250999999973 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0.000000 -2.895322 -1.798934 -1.709866 1.494954 3.052795 0.000000 2.935185 -1.800457 -1.600920 -0.755614 3.050238 1.300254 -0.038913 -1.808397 -3.318411 -1.667323 0.358167 2.870158 -1.667323 0.358167 -2.870158 -0.038913 -1.808397 3.318411 -0.755614 3.050238 -1.300254 2.935185 -1.800457 1.600920 2.791464 2.087117 2.122118 4.717899 0.109285 -2.486187 2.791464 2.087117 -2.122118 -4.158725 -0.080722 0.000000 0.439455 2.061477 3.467973 2.076303 -0.098005 -3.572313 -3.226789 2.067189 1.350519 -4.512035 0.127383 2.820961 -3.226789 2.067189 -1.350519 2.076303 -0.098005 3.572313 0.439455 2.061477 -3.467973 -0.180999 0.104390 5.285926 1.408182 4.519337 2.456859 -0.180999 0.104390 -5.285926 -2.838639 4.525280 0.000000 3.058595 -0.061961 1.869013 3.058595 -0.061961 -1.869013 -0.007267 -0.255576 0.000000 1 3 -3 0.106636 -0.055354 3.529092 Rho 0.4361415E+07 3,-3 2 3 -3 0.106636 -0.055354 -3.529092 Rho 0.4361415E+07 3,-3 3 3 -3 -2.188366 2.867316 0.000000 Rho 0.4361415E+07 3,-3 4 3 -3 1.103178 2.854939 -1.899231 Rho 0.4361415E+07 3,-3 5 3 -3 -3.145169 -0.044487 -1.684185 Rho 0.4361415E+07 3,-3 6 3 -3 -3.145169 -0.044487 1.684185 Rho 0.4361415E+07 3,-3 7 3 -3 1.103178 2.854939 1.899231 Rho 0.4361415E+07 3,-3 8 3 -3 4.717899 0.109285 2.486187 Rho 0.3192497E+03 3,-3 9 3 -3 1.408182 4.519337 -2.456859 Rho 0.3191252E+03 3,-3 10 3 -3 -4.512035 0.127383 -2.820961 Rho 0.3191276E+03 3,-3 11 3 -3 0.770672 0.431621 1.377276 Rho 0.3187406E+03 3,-3 12 3 -3 0.011835 -1.822865 0.000000 Rho 0.3187690E+03 3,-3 13 3 -3 0.770672 0.431621 -1.377276 Rho 0.3187406E+03 3,-3 14 3 -3 -1.605178 0.406991 0.000000 Rho 0.3187290E+03 3,-3 15 3 -3 -2.895322 -1.798934 1.709866 Rho 0.3192040E+03 3,-3 16 3 -3 3.320073 0.388084 0.000000 Rho 0.3189569E+03 3,-3 17 3 -3 -2.895322 -1.798934 -1.709866 Rho 0.3192040E+03 3,-3 18 3 -3 1.494954 3.052795 0.000000 Rho 0.3188571E+03 3,-3 19 3 -3 2.935185 -1.800457 -1.600920 Rho 0.3193447E+03 3,-3 20 3 -3 -0.755614 3.050238 1.300254 Rho 0.3188607E+03 3,-3 21 3 -3 -0.038913 -1.808397 -3.318411 Rho 0.3192085E+03 3,-3 22 3 -3 -1.667323 0.358167 2.870158 Rho 0.3188177E+03 3,-3 23 3 -3 -1.667323 0.358167 -2.870158 Rho 0.3188177E+03 3,-3 24 3 -3 -0.038913 -1.808397 3.318411 Rho 0.3192085E+03 3,-3 25 3 -3 -0.755614 3.050238 -1.300254 Rho 0.3188607E+03 3,-3 26 3 -3 2.935185 -1.800457 1.600920 Rho 0.3193447E+03 3,-3 27 3 -3 2.791464 2.087117 2.122118 Rho 0.3189956E+03 3,-3 28 3 -3 4.717899 0.109285 -2.486187 Rho 0.3192497E+03 3,-3 29 3 -3 2.791464 2.087117 -2.122118 Rho 0.3189956E+03 3,-3 30 3 -3 -4.158725 -0.080722 0.000000 Rho 0.3188839E+03 3,-3 31 3 -3 0.439455 2.061477 3.467973 Rho 0.3189601E+03 3,-3 32 3 -3 2.076303 -0.098005 -3.572313 Rho 0.3189448E+03 3,-3 33 3 -3 -3.226789 2.067189 1.350519 Rho 0.3189541E+03 3,-3 34 3 -3 -4.512035 0.127383 2.820961 Rho 0.3191276E+03 3,-3 35 3 -3 -3.226789 2.067189 -1.350519 Rho 0.3189541E+03 3,-3 36 3 -3 2.076303 -0.098005 3.572313 Rho 0.3189448E+03 3,-3 37 3 -3 0.439455 2.061477 -3.467973 Rho 0.3189601E+03 3,-3 38 3 -3 -0.180999 0.104390 5.285926 Rho 0.3191278E+03 3,-3 39 3 -3 1.408182 4.519337 2.456859 Rho 0.3191252E+03 3,-3 40 3 -3 -0.180999 0.104390 -5.285926 Rho 0.3191278E+03 3,-3 41 3 -3 -2.838639 4.525280 0.000000 Rho 0.3191252E+03 3,-3 42 3 -3 3.058595 -0.061961 1.869013 Rho 0.1240650E+06 3,-3 43 3 -3 3.058595 -0.061961 -1.869013 Rho 0.1240650E+06 3,-3 44 3 -3 -0.007267 -0.255576 0.000000 Rho 0.1943418E+04 3,-3 45 3 +1 -3.336150 1.227509 0.000000 Rho 0.1219713E-01 |GRAD(Rho)| 0.1407355E-16 GRAD(Rho)x -0.7559557E-17 GRAD(Rho)y -0.1187082E-16 GRAD(Rho)z 0.3939594E-19 Laplacian 0.5564016E-01 (-1/4)Del**2(Rho)) -0.1391004E-01 Diamond 0.1785898E-02 Metallicity 0.8004250E+00 Ellipticity -0.1129328E+01 Gb(Abramov) 0.1112902E-01 Vb(Abramov) -0.8347995E-02 Hb(Abramov) 0.2781023E-02 Ex_ueg -0.2073616E-02 Ec_ueg -0.4686767E-03 Delta_ex -0.2607060E-02 Delta_ec 0.4728110E-03 Delta_et -0.3749417E-02 Pxc 0.4424407E+01 Qxc -0.5513958E+01 3,+1 46 3 +3 -3.158890 1.149008 0.000000 Rho 0.1211526E-01 |GRAD(Rho)| 0.9726487E-17 GRAD(Rho)x 0.2260244E-17 GRAD(Rho)y 0.4387672E-17 GRAD(Rho)z 0.8381180E-17 Laplacian 0.5441111E-01 (-1/4)Del**2(Rho)) -0.1360278E-01 Diamond 0.1310963E-02 Metallicity 0.8093701E+00 Ellipticity -0.8025850E+00 Gb(Abramov) 0.1090346E-01 Vb(Abramov) -0.8204152E-02 Hb(Abramov) 0.2699312E-02 Ex_ueg -0.2055081E-02 Ec_ueg -0.4648926E-03 Delta_ex -0.2425066E-02 Delta_ec 0.2487703E-03 Delta_et -0.2219492E-02 Pxc 0.4420550E+01 Qxc -0.9748214E+01 3,+3 47 3 -1 -3.175790 1.063690 1.498542 Rho 0.8828341E-01 |GRAD(Rho)| 0.2209749E-14 GRAD(Rho)x 0.7429153E-15 GRAD(Rho)y 0.1491588E-14 GRAD(Rho)z -0.1451287E-14 Laplacian 0.3551128E+00 (-1/4)Del**2(Rho)) -0.8877821E-01 Diamond 0.3756119E+00 Metallicity 0.3396607E+01 Ellipticity 0.2437673E-01 Gb(Abramov) 0.1094429E+00 Vb(Abramov) -0.1301076E+00 Hb(Abramov) -0.2066471E-01 Ex_ueg -0.2903291E-01 Ec_ueg -0.4620949E-02 Delta_ex -0.3353754E-01 Delta_ec 0.1001669E-01 Delta_et -0.1211210E+00 Pxc 0.6282888E+01 Qxc -0.3348164E+01 3,-1 48 3 -1 -3.175790 1.063690 -1.498542 Rho 0.8828341E-01 |GRAD(Rho)| 0.1650790E-15 GRAD(Rho)x -0.2739590E-16 GRAD(Rho)y -0.1626845E-15 GRAD(Rho)z -0.5854692E-17 Laplacian 0.3551128E+00 (-1/4)Del**2(Rho)) -0.8877821E-01 Diamond 0.3756119E+00 Metallicity 0.3396607E+01 Ellipticity 0.2437673E-01 Gb(Abramov) 0.1094429E+00 Vb(Abramov) -0.1301076E+00 Hb(Abramov) -0.2066471E-01 Ex_ueg -0.2903291E-01 Ec_ueg -0.4620949E-02 Delta_ex -0.3353754E-01 Delta_ec 0.1001669E-01 Delta_et -0.1211210E+00 Pxc 0.6282888E+01 Qxc -0.3348164E+01 3,-1 49 3 +1 -0.996739 1.685712 -2.185779 Rho 0.5586782E-02 |GRAD(Rho)| 0.9250708E-16 GRAD(Rho)x 0.7830108E-16 GRAD(Rho)y 0.1765325E-16 GRAD(Rho)z -0.4598764E-16 Laplacian 0.2303108E-01 (-1/4)Del**2(Rho)) -0.5757771E-02 Diamond 0.5964257E-03 Metallicity 0.5263020E+00 Ellipticity -0.2777035E+01 Gb(Abramov) 0.4343568E-02 Vb(Abramov) -0.2929366E-02 Hb(Abramov) 0.1414203E-02 Ex_ueg -0.7321510E-03 Ec_ueg -0.1722512E-03 Delta_ex -0.1148372E-02 Delta_ec 0.6864890E-03 Delta_et -0.3869844E-02 Pxc 0.4250485E+01 Qxc -0.1672819E+01 3,+1 50 3 +1 -0.996739 1.685712 2.185779 Rho 0.5586782E-02 |GRAD(Rho)| 0.9679193E-16 GRAD(Rho)x 0.8144475E-16 GRAD(Rho)y 0.1596742E-16 GRAD(Rho)z 0.4980435E-16 Laplacian 0.2303108E-01 (-1/4)Del**2(Rho)) -0.5757771E-02 Diamond 0.5964257E-03 Metallicity 0.5263020E+00 Ellipticity -0.2777035E+01 Gb(Abramov) 0.4343568E-02 Vb(Abramov) -0.2929366E-02 Hb(Abramov) 0.1414203E-02 Ex_ueg -0.7321510E-03 Ec_ueg -0.1722512E-03 Delta_ex -0.1148372E-02 Delta_ec 0.6864890E-03 Delta_et -0.3869844E-02 Pxc 0.4250485E+01 Qxc -0.1672819E+01 3,+1 51 3 -1 0.434272 0.186834 -2.408522 Rho 0.6162492E-01 |GRAD(Rho)| 0.8734733E-16 GRAD(Rho)x -0.2874576E-16 GRAD(Rho)y -0.2796882E-16 GRAD(Rho)z -0.7759499E-16 Laplacian 0.2223532E+00 (-1/4)Del**2(Rho)) -0.5558831E-01 Diamond 0.1458101E+00 Metallicity 0.2979639E+01 Ellipticity 0.2163049E-01 Gb(Abramov) 0.6466439E-01 Vb(Abramov) -0.7374046E-01 Hb(Abramov) -0.9076077E-02 Ex_ueg -0.1797740E-01 Ec_ueg -0.3066873E-02 Delta_ex -0.1917029E-01 Delta_ec 0.6384317E-02 Delta_et -0.7091888E-01 Pxc 0.5861801E+01 Qxc -0.3002716E+01 3,-1 52 3 +1 -0.516605 1.463416 -0.839706 Rho 0.6747252E-02 |GRAD(Rho)| 0.1296199E-15 GRAD(Rho)x -0.1173081E-15 GRAD(Rho)y -0.5485047E-16 GRAD(Rho)z -0.5616675E-17 Laplacian 0.2660239E-01 (-1/4)Del**2(Rho)) -0.6650598E-02 Diamond 0.5163450E-03 Metallicity 0.6240758E+00 Ellipticity -0.1354066E+01 Gb(Abramov) 0.5125478E-02 Vb(Abramov) -0.3600358E-02 Hb(Abramov) 0.1525120E-02 Ex_ueg -0.9416459E-03 Ec_ueg -0.2228621E-03 Delta_ex -0.1146549E-02 Delta_ec 0.3794407E-03 Delta_et -0.2431017E-02 Pxc 0.4225240E+01 Qxc -0.3021682E+01 3,+1 53 3 +1 -0.516605 1.463416 0.839706 Rho 0.6747252E-02 |GRAD(Rho)| 0.1277761E-15 GRAD(Rho)x -0.1173496E-15 GRAD(Rho)y -0.4932442E-16 GRAD(Rho)z 0.1108597E-16 Laplacian 0.2660239E-01 (-1/4)Del**2(Rho)) -0.6650598E-02 Diamond 0.5163450E-03 Metallicity 0.6240758E+00 Ellipticity -0.1354066E+01 Gb(Abramov) 0.5125478E-02 Vb(Abramov) -0.3600358E-02 Hb(Abramov) 0.1525120E-02 Ex_ueg -0.9416459E-03 Ec_ueg -0.2228621E-03 Delta_ex -0.1146549E-02 Delta_ec 0.3794407E-03 Delta_et -0.2431017E-02 Pxc 0.4225240E+01 Qxc -0.3021682E+01 3,+1 54 3 -1 0.434272 0.186834 2.408522 Rho 0.6162492E-01 |GRAD(Rho)| 0.4740185E-16 GRAD(Rho)x 0.1584121E-16 GRAD(Rho)y -0.2339929E-18 GRAD(Rho)z -0.4467591E-16 Laplacian 0.2223532E+00 (-1/4)Del**2(Rho)) -0.5558831E-01 Diamond 0.1458101E+00 Metallicity 0.2979639E+01 Ellipticity 0.2163049E-01 Gb(Abramov) 0.6466439E-01 Vb(Abramov) -0.7374046E-01 Hb(Abramov) -0.9076077E-02 Ex_ueg -0.1797740E-01 Ec_ueg -0.3066873E-02 Delta_ex -0.1917029E-01 Delta_ec 0.6384317E-02 Delta_et -0.7091888E-01 Pxc 0.5861801E+01 Qxc -0.3002716E+01 3,-1 55 3 +1 2.399641 1.704967 0.273099 Rho 0.5635397E-02 |GRAD(Rho)| 0.8238915E-17 GRAD(Rho)x -0.2945471E-17 GRAD(Rho)y 0.6482628E-17 GRAD(Rho)z -0.4144810E-17 Laplacian 0.2341245E-01 (-1/4)Del**2(Rho)) -0.5853112E-02 Diamond 0.5964623E-03 Metallicity 0.5252595E+00 Ellipticity -0.2362732E+01 Gb(Abramov) 0.4414475E-02 Vb(Abramov) -0.2975838E-02 Hb(Abramov) 0.1438637E-02 Ex_ueg -0.7406581E-03 Ec_ueg -0.1743582E-03 Delta_ex -0.1155993E-02 Delta_ec 0.6738974E-03 Delta_et -0.3818758E-02 Pxc 0.4247911E+01 Qxc -0.1715384E+01 3,+1 56 3 +1 -0.890215 0.250621 -1.496896 Rho 0.9157529E-02 |GRAD(Rho)| 0.8927608E-17 GRAD(Rho)x -0.8673617E-17 GRAD(Rho)y 0.1246832E-17 GRAD(Rho)z 0.1707618E-17 Laplacian 0.3787233E-01 (-1/4)Del**2(Rho)) -0.9468082E-02 Diamond 0.1047702E-02 Metallicity 0.7293260E+00 Ellipticity -0.1354591E+01 Gb(Abramov) 0.7462941E-02 Vb(Abramov) -0.5457800E-02 Hb(Abramov) 0.2005141E-02 Ex_ueg -0.1414999E-02 Ec_ueg -0.3299940E-03 Delta_ex -0.1734579E-02 Delta_ec 0.4911689E-03 Delta_et -0.3444904E-02 Pxc 0.4287954E+01 Qxc -0.3531533E+01 3,+1 57 3 -1 -0.046743 0.033457 -4.474873 Rho 0.2139237E+00 |GRAD(Rho)| 0.1518202E-12 GRAD(Rho)x 0.2171126E-13 GRAD(Rho)y -0.1525875E-13 GRAD(Rho)z 0.1494830E-12 Laplacian 0.8077113E+00 (-1/4)Del**2(Rho)) -0.2019278E+00 Diamond 0.2490051E+01 Metallicity 0.6528127E+01 Ellipticity 0.2301438E-01 Gb(Abramov) 0.3543203E+00 Vb(Abramov) -0.5067128E+00 Hb(Abramov) -0.1523925E+00 Ex_ueg -0.9449242E-01 Ec_ueg -0.1265519E-01 Delta_ex -0.9473469E-01 Delta_ec 0.1847424E-01 Delta_et -0.2545716E+00 Pxc 0.7466693E+01 Qxc -0.5127935E+01 3,-1 58 3 -1 1.149947 -0.073160 -3.535598 Rho 0.1341188E+00 |GRAD(Rho)| 0.5004629E-14 GRAD(Rho)x -0.4986910E-14 GRAD(Rho)y 0.4212718E-16 GRAD(Rho)z -0.4186502E-15 Laplacian 0.5172904E+00 (-1/4)Del**2(Rho)) -0.1293226E+00 Diamond 0.9306086E+00 Metallicity 0.4681248E+01 Ellipticity 0.4421456E-01 Gb(Abramov) 0.1871136E+00 Vb(Abramov) -0.2449046E+00 Hb(Abramov) -0.5779099E-01 Ex_ueg -0.5070351E-01 Ec_ueg -0.7434778E-02 Delta_ex -0.5421987E-01 Delta_ec 0.1378174E-01 Delta_et -0.1810116E+00 Pxc 0.6819775E+01 Qxc -0.3934182E+01 3,-1 59 3 +3 1.592829 1.137937 -2.713443 Rho 0.1183300E-01 |GRAD(Rho)| 0.1282086E-15 GRAD(Rho)x -0.7133194E-16 GRAD(Rho)y -0.4584073E-16 GRAD(Rho)z 0.9616561E-16 Laplacian 0.5249061E-01 (-1/4)Del**2(Rho)) -0.1312265E-01 Diamond 0.1230211E-02 Metallicity 0.8066587E+00 Ellipticity -0.7727224E+00 Gb(Abramov) 0.1051269E-01 Vb(Abramov) -0.7902719E-02 Hb(Abramov) 0.2609967E-02 Ex_ueg -0.1991491E-02 Ec_ueg -0.4518654E-03 Delta_ex -0.2325353E-02 Delta_ec 0.2434078E-03 Delta_et -0.2157924E-02 Pxc 0.4407267E+01 Qxc -0.9553324E+01 3,+3 60 3 -1 0.309232 0.030344 -0.562928 Rho 0.1172317E+00 |GRAD(Rho)| 0.1950201E-15 GRAD(Rho)x 0.7762448E-16 GRAD(Rho)y -0.1571117E-15 GRAD(Rho)z -0.8557569E-16 Laplacian 0.5351835E+00 (-1/4)Del**2(Rho)) -0.1337959E+00 Diamond 0.9405958E+00 Metallicity 0.3615641E+01 Ellipticity 0.7756037E-02 Gb(Abramov) 0.1698236E+00 Vb(Abramov) -0.2058513E+00 Hb(Abramov) -0.3602769E-01 Ex_ueg -0.4237519E-01 Ec_ueg -0.6380222E-02 Delta_ex -0.5600407E-01 Delta_ec 0.1771896E-01 Delta_et -0.2320654E+00 Pxc 0.6641648E+01 Qxc -0.3160686E+01 3,-1 61 3 -1 0.309232 0.030344 0.562928 Rho 0.1172317E+00 |GRAD(Rho)| 0.9411172E-14 GRAD(Rho)x -0.4728427E-14 GRAD(Rho)y -0.3668626E-14 GRAD(Rho)z -0.7263147E-14 Laplacian 0.5351835E+00 (-1/4)Del**2(Rho)) -0.1337959E+00 Diamond 0.9405958E+00 Metallicity 0.3615641E+01 Ellipticity 0.7756037E-02 Gb(Abramov) 0.1698236E+00 Vb(Abramov) -0.2058513E+00 Hb(Abramov) -0.3602769E-01 Ex_ueg -0.4237519E-01 Ec_ueg -0.6380222E-02 Delta_ex -0.5600407E-01 Delta_ec 0.1771896E-01 Delta_et -0.2320654E+00 Pxc 0.6641648E+01 Qxc -0.3160686E+01 3,-1 62 3 +3 1.592829 1.137937 2.713443 Rho 0.1183300E-01 |GRAD(Rho)| 0.6364281E-12 GRAD(Rho)x -0.1500591E-12 GRAD(Rho)y 0.5645542E-12 GRAD(Rho)z -0.2525898E-12 Laplacian 0.5249061E-01 (-1/4)Del**2(Rho)) -0.1312265E-01 Diamond 0.1230211E-02 Metallicity 0.8066587E+00 Ellipticity -0.7727224E+00 Gb(Abramov) 0.1051269E-01 Vb(Abramov) -0.7902719E-02 Hb(Abramov) 0.2609967E-02 Ex_ueg -0.1991491E-02 Ec_ueg -0.4518654E-03 Delta_ex -0.2325353E-02 Delta_ec 0.2434078E-03 Delta_et -0.2157924E-02 Pxc 0.4407267E+01 Qxc -0.9553324E+01 3,+3 63 3 -1 1.149947 -0.073160 3.535598 Rho 0.1341188E+00 |GRAD(Rho)| 0.5531100E-14 GRAD(Rho)x -0.5515445E-14 GRAD(Rho)y 0.5000290E-16 GRAD(Rho)z 0.4128422E-15 Laplacian 0.5172904E+00 (-1/4)Del**2(Rho)) -0.1293226E+00 Diamond 0.9306086E+00 Metallicity 0.4681248E+01 Ellipticity 0.4421456E-01 Gb(Abramov) 0.1871136E+00 Vb(Abramov) -0.2449046E+00 Hb(Abramov) -0.5779099E-01 Ex_ueg -0.5070351E-01 Ec_ueg -0.7434778E-02 Delta_ex -0.5421987E-01 Delta_ec 0.1378174E-01 Delta_et -0.1810116E+00 Pxc 0.6819775E+01 Qxc -0.3934182E+01 3,-1 64 3 -1 -0.046743 0.033457 4.474873 Rho 0.2139237E+00 |GRAD(Rho)| 0.1518372E-12 GRAD(Rho)x 0.2170374E-13 GRAD(Rho)y -0.1523597E-13 GRAD(Rho)z -0.1495037E-12 Laplacian 0.8077113E+00 (-1/4)Del**2(Rho)) -0.2019278E+00 Diamond 0.2490051E+01 Metallicity 0.6528127E+01 Ellipticity 0.2301438E-01 Gb(Abramov) 0.3543203E+00 Vb(Abramov) -0.5067128E+00 Hb(Abramov) -0.1523925E+00 Ex_ueg -0.9449242E-01 Ec_ueg -0.1265519E-01 Delta_ex -0.9473469E-01 Delta_ec 0.1847424E-01 Delta_et -0.2545716E+00 Pxc 0.7466693E+01 Qxc -0.5127935E+01 3,-1 65 3 +1 -0.890215 0.250621 1.496896 Rho 0.9157529E-02 |GRAD(Rho)| 0.1186064E-12 GRAD(Rho)x -0.8312055E-13 GRAD(Rho)y -0.2398377E-14 GRAD(Rho)z 0.8457371E-13 Laplacian 0.3787233E-01 (-1/4)Del**2(Rho)) -0.9468082E-02 Diamond 0.1047702E-02 Metallicity 0.7293260E+00 Ellipticity -0.1354591E+01 Gb(Abramov) 0.7462941E-02 Vb(Abramov) -0.5457800E-02 Hb(Abramov) 0.2005141E-02 Ex_ueg -0.1414999E-02 Ec_ueg -0.3299940E-03 Delta_ex -0.1734579E-02 Delta_ec 0.4911689E-03 Delta_et -0.3444904E-02 Pxc 0.4287954E+01 Qxc -0.3531533E+01 3,+1 66 3 +3 -0.930227 1.295061 -1.549968 Rho 0.4481849E-02 |GRAD(Rho)| 0.3873436E-17 GRAD(Rho)x -0.1500519E-17 GRAD(Rho)y 0.7284483E-19 GRAD(Rho)z 0.3570244E-17 Laplacian 0.1872076E-01 (-1/4)Del**2(Rho)) -0.4680190E-02 Diamond 0.1492815E-03 Metallicity 0.4484545E+00 Ellipticity -0.1663555E+00 Gb(Abramov) 0.3469936E-02 Vb(Abramov) -0.2259681E-02 Hb(Abramov) 0.1210255E-02 Ex_ueg -0.5457512E-03 Ec_ueg -0.1246833E-03 Delta_ex -0.6669670E-03 Delta_ec 0.1529131E-03 Delta_et -0.9819569E-03 Pxc 0.4377101E+01 Qxc -0.4361740E+01 3,+3 67 3 +1 1.735778 0.265377 -0.000000 Rho 0.8519628E-02 |GRAD(Rho)| 0.8436364E-15 GRAD(Rho)x -0.6354170E-15 GRAD(Rho)y 0.7021903E-16 GRAD(Rho)z -0.5504878E-15 Laplacian 0.3466777E-01 (-1/4)Del**2(Rho)) -0.8666943E-02 Diamond 0.8971002E-03 Metallicity 0.7064069E+00 Ellipticity -0.1375100E+01 Gb(Abramov) 0.6798360E-02 Vb(Abramov) -0.4929777E-02 Hb(Abramov) 0.1868583E-02 Ex_ueg -0.1285126E-02 Ec_ueg -0.3013855E-03 Delta_ex -0.1571396E-02 Delta_ec 0.4724700E-03 Delta_et -0.3234039E-02 Pxc 0.4264062E+01 Qxc -0.3325918E+01 3,+1 68 3 -1 1.885512 0.183551 1.600598 Rho 0.4811725E-01 |GRAD(Rho)| 0.4129622E-16 GRAD(Rho)x 0.3960387E-16 GRAD(Rho)y -0.1057383E-16 GRAD(Rho)z 0.5010518E-17 Laplacian 0.1731916E+00 (-1/4)Del**2(Rho)) -0.4329790E-01 Diamond 0.8278136E-01 Metallicity 0.2532723E+01 Ellipticity 0.1923185E-01 Gb(Abramov) 0.4714220E-01 Vb(Abramov) -0.5098649E-01 Hb(Abramov) -0.3844296E-02 Ex_ueg -0.1292566E-01 Ec_ueg -0.2311070E-02 Delta_ex -0.1409394E-01 Delta_ec 0.5117305E-02 Delta_et -0.5341001E-01 Pxc 0.5592935E+01 Qxc -0.2754172E+01 3,-1 69 3 +1 1.545888 0.118204 2.365492 Rho 0.2828759E-01 |GRAD(Rho)| 0.3236268E-14 GRAD(Rho)x 0.3144079E-14 GRAD(Rho)y -0.6804396E-15 GRAD(Rho)z -0.3538304E-15 Laplacian 0.1069225E+00 (-1/4)Del**2(Rho)) -0.2673062E-01 Diamond 0.1500581E-01 Metallicity 0.1692534E+01 Ellipticity -0.3146614E+01 Gb(Abramov) 0.2536083E-01 Vb(Abramov) -0.2399104E-01 Hb(Abramov) 0.1369791E-02 Ex_ueg -0.6365703E-02 Ec_ueg -0.1255622E-02 Delta_ex -0.6729155E-02 Delta_ec 0.1555787E-02 Delta_et -0.1418596E-01 Pxc 0.5069760E+01 Qxc -0.4325243E+01 3,+1 70 3 +1 1.681043 1.220647 2.877711 Rho 0.1192636E-01 |GRAD(Rho)| 0.5816813E-17 GRAD(Rho)x -0.2274656E-17 GRAD(Rho)y -0.1263703E-17 GRAD(Rho)z 0.5202337E-17 Laplacian 0.5376361E-01 (-1/4)Del**2(Rho)) -0.1344090E-01 Diamond 0.1704553E-02 Metallicity 0.7979421E+00 Ellipticity -0.1143834E+01 Gb(Abramov) 0.1074811E-01 Vb(Abramov) -0.8055321E-02 Hb(Abramov) 0.2692790E-02 Ex_ueg -0.2012468E-02 Ec_ueg -0.4561706E-03 Delta_ex -0.2512665E-02 Delta_ec 0.4733063E-03 Delta_et -0.3716788E-02 Pxc 0.4411656E+01 Qxc -0.5308751E+01 3,+1 71 3 +1 1.681043 1.220647 -2.877711 Rho 0.1192636E-01 |GRAD(Rho)| 0.3219111E-16 GRAD(Rho)x 0.9419710E-17 GRAD(Rho)y -0.2626615E-16 GRAD(Rho)z -0.1605073E-16 Laplacian 0.5376361E-01 (-1/4)Del**2(Rho)) -0.1344090E-01 Diamond 0.1704553E-02 Metallicity 0.7979421E+00 Ellipticity -0.1143834E+01 Gb(Abramov) 0.1074811E-01 Vb(Abramov) -0.8055321E-02 Hb(Abramov) 0.2692790E-02 Ex_ueg -0.2012468E-02 Ec_ueg -0.4561706E-03 Delta_ex -0.2512665E-02 Delta_ec 0.4733063E-03 Delta_et -0.3716788E-02 Pxc 0.4411656E+01 Qxc -0.5308751E+01 3,+1 72 3 +1 1.879027 1.109706 -1.746089 Rho 0.2281104E-01 |GRAD(Rho)| 0.5511438E-16 GRAD(Rho)x 0.5246401E-16 GRAD(Rho)y 0.1516734E-16 GRAD(Rho)z -0.7421218E-17 Laplacian 0.8303558E-01 (-1/4)Del**2(Rho)) -0.2075890E-01 Diamond 0.8726017E-02 Metallicity 0.1522617E+01 Ellipticity -0.2770978E+01 Gb(Abramov) 0.1910724E-01 Vb(Abramov) -0.1745558E-01 Hb(Abramov) 0.1651657E-02 Ex_ueg -0.4777989E-02 Ec_ueg -0.9791476E-03 Delta_ex -0.4935867E-02 Delta_ec 0.1223349E-02 Delta_et -0.1061223E-01 Pxc 0.4879743E+01 Qxc -0.4034716E+01 3,+1 73 3 +1 1.879027 1.109706 1.746089 Rho 0.2281104E-01 |GRAD(Rho)| 0.6918071E-16 GRAD(Rho)x 0.6846611E-16 GRAD(Rho)y 0.9606404E-18 GRAD(Rho)z 0.9871204E-17 Laplacian 0.8303558E-01 (-1/4)Del**2(Rho)) -0.2075890E-01 Diamond 0.8726017E-02 Metallicity 0.1522617E+01 Ellipticity -0.2770978E+01 Gb(Abramov) 0.1910724E-01 Vb(Abramov) -0.1745558E-01 Hb(Abramov) 0.1651657E-02 Ex_ueg -0.4777989E-02 Ec_ueg -0.9791476E-03 Delta_ex -0.4935867E-02 Delta_ec 0.1223349E-02 Delta_et -0.1061223E-01 Pxc 0.4879743E+01 Qxc -0.4034716E+01 3,+1 74 3 +1 0.961593 1.468241 0.000000 Rho 0.6685781E-02 |GRAD(Rho)| 0.4117441E-13 GRAD(Rho)x -0.3861134E-13 GRAD(Rho)y 0.1430022E-13 GRAD(Rho)z -0.8001251E-19 Laplacian 0.2646255E-01 (-1/4)Del**2(Rho)) -0.6615637E-02 Diamond 0.5090829E-03 Metallicity 0.6178765E+00 Ellipticity -0.1350550E+01 Gb(Abramov) 0.5091699E-02 Vb(Abramov) -0.3567761E-02 Hb(Abramov) 0.1523938E-02 Ex_ueg -0.9302247E-03 Ec_ueg -0.2201649E-03 Delta_ex -0.1139082E-02 Delta_ec 0.3794679E-03 Delta_et -0.2423642E-02 Pxc 0.4225127E+01 Qxc -0.3001788E+01 3,+1 75 3 -1 0.923626 1.616011 -1.617621 Rho 0.3869760E-01 |GRAD(Rho)| 0.1003166E-13 GRAD(Rho)x -0.6519251E-14 GRAD(Rho)y 0.7574063E-14 GRAD(Rho)z 0.8758597E-15 Laplacian 0.1378623E+00 (-1/4)Del**2(Rho)) -0.3446558E-01 Diamond 0.4693803E-01 Metallicity 0.2212964E+01 Ellipticity 0.2179259E-01 Gb(Abramov) 0.3568890E-01 Vb(Abramov) -0.3691222E-01 Hb(Abramov) -0.1223322E-02 Ex_ueg -0.9667121E-02 Ec_ueg -0.1800375E-02 Delta_ex -0.1050023E-01 Delta_ec 0.3856301E-02 Delta_et -0.3795971E-01 Pxc 0.5369504E+01 Qxc -0.2722877E+01 3,-1 76 3 -1 2.000113 2.432031 2.011551 Rho 0.1744675E+00 |GRAD(Rho)| 0.1903930E-12 GRAD(Rho)x 0.7553718E-14 GRAD(Rho)y -0.1201514E-13 GRAD(Rho)z 0.1898633E-12 Laplacian 0.6744289E+00 (-1/4)Del**2(Rho)) -0.1686072E+00 Diamond 0.1640620E+01 Metallicity 0.5565892E+01 Ellipticity 0.4098080E-01 Gb(Abramov) 0.2688131E+00 Vb(Abramov) -0.3690189E+00 Hb(Abramov) -0.1002058E+00 Ex_ueg -0.7200090E-01 Ec_ueg -0.1002778E-01 Delta_ex -0.7521165E-01 Delta_ec 0.1649502E-01 Delta_et -0.2238665E+00 Pxc 0.7180145E+01 Qxc -0.4559658E+01 3,-1 77 3 +3 2.000053 -1.341630 0.000000 Rho 0.2971558E-02 |GRAD(Rho)| 0.8346930E-18 GRAD(Rho)x -0.4582448E-18 GRAD(Rho)y -0.6974258E-18 GRAD(Rho)z 0.1792652E-19 Laplacian 0.1051739E-01 (-1/4)Del**2(Rho)) -0.2629347E-02 Diamond 0.4840881E-04 Metallicity 0.4024195E+00 Ellipticity -0.8483659E+00 Gb(Abramov) 0.1929248E-02 Vb(Abramov) -0.1229149E-02 Hb(Abramov) 0.7000989E-03 Ex_ueg -0.3155227E-03 Ec_ueg -0.6069309E-04 Delta_ex -0.3381259E-03 Delta_ec 0.8706002E-04 Delta_et -0.5054007E-03 Pxc 0.5198660E+01 Qxc -0.3883825E+01 3,+3 78 3 -1 2.524406 -0.075711 2.755676 Rho 0.1280708E+00 |GRAD(Rho)| 0.1206139E-15 GRAD(Rho)x 0.8167430E-16 GRAD(Rho)y 0.5322543E-17 GRAD(Rho)z -0.8859287E-16 Laplacian 0.4864793E+00 (-1/4)Del**2(Rho)) -0.1216198E+00 Diamond 0.8194868E+00 Metallicity 0.4609270E+01 Ellipticity 0.5099470E-01 Gb(Abramov) 0.1745097E+00 Vb(Abramov) -0.2273995E+00 Hb(Abramov) -0.5288983E-01 Ex_ueg -0.4767804E-01 Ec_ueg -0.7054883E-02 Delta_ex -0.5032390E-01 Delta_ec 0.1291701E-01 Delta_et -0.1680307E+00 Pxc 0.6758162E+01 Qxc -0.3895940E+01 3,-1 79 3 -1 1.500940 -1.586878 0.836209 Rho 0.5390044E-02 |GRAD(Rho)| 0.5011881E-15 GRAD(Rho)x 0.4720853E-15 GRAD(Rho)y -0.1188811E-15 GRAD(Rho)z 0.1191309E-15 Laplacian 0.1838729E-01 (-1/4)Del**2(Rho)) -0.4596822E-02 Diamond 0.5102111E-03 Metallicity 0.6209872E+00 Ellipticity 0.2559680E+01 Gb(Abramov) 0.3540309E-02 Vb(Abramov) -0.2483796E-02 Hb(Abramov) 0.1056513E-02 Ex_ueg -0.6979775E-03 Ec_ueg -0.1637364E-03 Delta_ex -0.9577328E-03 Delta_ec 0.6327676E-03 Delta_et -0.3493257E-02 Pxc 0.4262812E+01 Qxc -0.1513562E+01 3,-1 80 3 -1 2.524406 -0.075711 -2.755676 Rho 0.1280708E+00 |GRAD(Rho)| 0.1712969E-15 GRAD(Rho)x -0.1244054E-15 GRAD(Rho)y 0.1474473E-17 GRAD(Rho)z -0.1177444E-15 Laplacian 0.4864793E+00 (-1/4)Del**2(Rho)) -0.1216198E+00 Diamond 0.8194868E+00 Metallicity 0.4609270E+01 Ellipticity 0.5099470E-01 Gb(Abramov) 0.1745097E+00 Vb(Abramov) -0.2273995E+00 Hb(Abramov) -0.5288983E-01 Ex_ueg -0.4767804E-01 Ec_ueg -0.7054883E-02 Delta_ex -0.5032390E-01 Delta_ec 0.1291701E-01 Delta_et -0.1680307E+00 Pxc 0.6758162E+01 Qxc -0.3895940E+01 3,-1 81 3 -1 1.885512 0.183551 -1.600598 Rho 0.4811725E-01 |GRAD(Rho)| 0.1449441E-15 GRAD(Rho)x -0.1383666E-15 GRAD(Rho)y 0.7617897E-17 GRAD(Rho)z 0.4249024E-16 Laplacian 0.1731916E+00 (-1/4)Del**2(Rho)) -0.4329790E-01 Diamond 0.8278136E-01 Metallicity 0.2532723E+01 Ellipticity 0.1923185E-01 Gb(Abramov) 0.4714220E-01 Vb(Abramov) -0.5098649E-01 Hb(Abramov) -0.3844296E-02 Ex_ueg -0.1292566E-01 Ec_ueg -0.2311070E-02 Delta_ex -0.1409394E-01 Delta_ec 0.5117305E-02 Delta_et -0.5341001E-01 Pxc 0.5592935E+01 Qxc -0.2754172E+01 3,-1 82 3 -1 3.181712 0.167868 -0.879471 Rho 0.1320990E+00 |GRAD(Rho)| 0.1085446E-14 GRAD(Rho)x -0.1207615E-15 GRAD(Rho)y -0.3086419E-15 GRAD(Rho)z -0.1033611E-14 Laplacian 0.5413104E+00 (-1/4)Del**2(Rho)) -0.1353276E+00 Diamond 0.9420602E+00 Metallicity 0.4361803E+01 Ellipticity 0.8421000E-02 Gb(Abramov) 0.1885971E+00 Vb(Abramov) -0.2418666E+00 Hb(Abramov) -0.5326952E-01 Ex_ueg -0.4968796E-01 Ec_ueg -0.7307640E-02 Delta_ex -0.5636346E-01 Delta_ec 0.1417539E-01 Delta_et -0.1851633E+00 Pxc 0.6799453E+01 Qxc -0.3976149E+01 3,-1 83 3 -1 3.181712 0.167868 0.879471 Rho 0.1320990E+00 |GRAD(Rho)| 0.1107165E-14 GRAD(Rho)x -0.1262570E-15 GRAD(Rho)y -0.3300718E-15 GRAD(Rho)z 0.1049250E-14 Laplacian 0.5413104E+00 (-1/4)Del**2(Rho)) -0.1353276E+00 Diamond 0.9420602E+00 Metallicity 0.4361803E+01 Ellipticity 0.8421000E-02 Gb(Abramov) 0.1885971E+00 Vb(Abramov) -0.2418666E+00 Hb(Abramov) -0.5326952E-01 Ex_ueg -0.4968796E-01 Ec_ueg -0.7307640E-02 Delta_ex -0.5636346E-01 Delta_ec 0.1417539E-01 Delta_et -0.1851633E+00 Pxc 0.6799453E+01 Qxc -0.3976149E+01 3,-1 84 3 -1 1.500940 -1.586878 -0.836209 Rho 0.5390044E-02 |GRAD(Rho)| 0.5126148E-15 GRAD(Rho)x 0.4833170E-15 GRAD(Rho)y -0.1194791E-15 GRAD(Rho)z -0.1220795E-15 Laplacian 0.1838729E-01 (-1/4)Del**2(Rho)) -0.4596822E-02 Diamond 0.5102111E-03 Metallicity 0.6209872E+00 Ellipticity 0.2559680E+01 Gb(Abramov) 0.3540309E-02 Vb(Abramov) -0.2483796E-02 Hb(Abramov) 0.1056513E-02 Ex_ueg -0.6979775E-03 Ec_ueg -0.1637364E-03 Delta_ex -0.9577328E-03 Delta_ec 0.6327676E-03 Delta_et -0.3493257E-02 Pxc 0.4262812E+01 Qxc -0.1513562E+01 3,-1 85 3 -1 -1.877035 1.609928 0.000000 Rho 0.3650607E-01 |GRAD(Rho)| 0.6213690E-16 GRAD(Rho)x 0.1727995E-16 GRAD(Rho)y -0.5967749E-16 GRAD(Rho)z -0.9970980E-18 Laplacian 0.1293164E+00 (-1/4)Del**2(Rho)) -0.3232911E-01 Diamond 0.4015073E-01 Metallicity 0.2140759E+01 Ellipticity 0.2202534E-01 Gb(Abramov) 0.3308755E-01 Vb(Abramov) -0.3384599E-01 Hb(Abramov) -0.7584381E-03 Ex_ueg -0.8944138E-02 Ec_ueg -0.1683829E-02 Delta_ex -0.9672836E-02 Delta_ec 0.3557873E-02 Delta_et -0.3447653E-01 Pxc 0.5311787E+01 Qxc -0.2718713E+01 3,-1 86 3 -1 -1.201002 1.684954 -2.064398 Rho 0.5625032E-02 |GRAD(Rho)| 0.2007041E-16 GRAD(Rho)x 0.4548064E-17 GRAD(Rho)y 0.1504460E-16 GRAD(Rho)z 0.1248185E-16 Laplacian 0.2267713E-01 (-1/4)Del**2(Rho)) -0.5669281E-02 Diamond 0.7126953E-03 Metallicity 0.5406300E+00 Ellipticity 0.3123414E+01 Gb(Abramov) 0.4290352E-02 Vb(Abramov) -0.2911422E-02 Hb(Abramov) 0.1378930E-02 Ex_ueg -0.7388423E-03 Ec_ueg -0.1739089E-03 Delta_ex -0.1227514E-02 Delta_ec 0.8459939E-03 Delta_et -0.4707140E-02 Pxc 0.4248445E+01 Qxc -0.1450973E+01 3,-1 87 3 -1 -1.201002 1.684954 2.064398 Rho 0.5625032E-02 |GRAD(Rho)| 0.9165949E-17 GRAD(Rho)x -0.1301069E-17 GRAD(Rho)y -0.7393645E-17 GRAD(Rho)z 0.5258883E-17 Laplacian 0.2267713E-01 (-1/4)Del**2(Rho)) -0.5669281E-02 Diamond 0.7126953E-03 Metallicity 0.5406300E+00 Ellipticity 0.3123414E+01 Gb(Abramov) 0.4290352E-02 Vb(Abramov) -0.2911422E-02 Hb(Abramov) 0.1378930E-02 Ex_ueg -0.7388423E-03 Ec_ueg -0.1739089E-03 Delta_ex -0.1227514E-02 Delta_ec 0.8459939E-03 Delta_et -0.4707140E-02 Pxc 0.4248445E+01 Qxc -0.1450973E+01 3,-1 88 3 +1 -1.400604 1.688124 -1.956729 Rho 0.5591101E-02 |GRAD(Rho)| 0.5141689E-17 GRAD(Rho)x 0.1255012E-17 GRAD(Rho)y 0.9780584E-19 GRAD(Rho)z -0.4985212E-17 Laplacian 0.2306225E-01 (-1/4)Del**2(Rho)) -0.5765563E-02 Diamond 0.6055615E-03 Metallicity 0.5262680E+00 Ellipticity -0.2909668E+01 Gb(Abramov) 0.4349414E-02 Vb(Abramov) -0.2933265E-02 Hb(Abramov) 0.1416149E-02 Ex_ueg -0.7329058E-03 Ec_ueg -0.1724383E-03 Delta_ex -0.1156270E-02 Delta_ec 0.6984268E-03 Delta_et -0.3933410E-02 Pxc 0.4250249E+01 Qxc -0.1655535E+01 3,+1 89 3 +1 -1.400604 1.688124 1.956729 Rho 0.5591101E-02 |GRAD(Rho)| 0.3358130E-17 GRAD(Rho)x 0.1457320E-17 GRAD(Rho)y -0.1907492E-17 GRAD(Rho)z 0.2348346E-17 Laplacian 0.2306225E-01 (-1/4)Del**2(Rho)) -0.5765563E-02 Diamond 0.6055615E-03 Metallicity 0.5262680E+00 Ellipticity -0.2909668E+01 Gb(Abramov) 0.4349414E-02 Vb(Abramov) -0.2933265E-02 Hb(Abramov) 0.1416149E-02 Ex_ueg -0.7329058E-03 Ec_ueg -0.1724383E-03 Delta_ex -0.1156270E-02 Delta_ec 0.6984268E-03 Delta_et -0.3933410E-02 Pxc 0.4250249E+01 Qxc -0.1655535E+01 3,+1 90 3 +1 -0.003962 3.038899 -0.000000 Rho 0.1271160E-01 |GRAD(Rho)| 0.6326189E-14 GRAD(Rho)x 0.6249731E-14 GRAD(Rho)y -0.9804154E-15 GRAD(Rho)z -0.1798564E-16 Laplacian 0.6383516E-01 (-1/4)Del**2(Rho)) -0.1595879E-01 Diamond 0.2712102E-02 Metallicity 0.7474011E+00 Ellipticity -0.1243887E+01 Gb(Abramov) 0.1262713E-01 Vb(Abramov) -0.9295469E-02 Hb(Abramov) 0.3331660E-02 Ex_ueg -0.2191049E-02 Ec_ueg -0.4925179E-03 Delta_ex -0.3170904E-02 Delta_ec 0.8017457E-03 Delta_et -0.6116788E-02 Pxc 0.4448669E+01 Qxc -0.3955000E+01 3,+1 91 3 -1 0.284569 1.055454 -3.481432 Rho 0.8735159E-01 |GRAD(Rho)| 0.1327778E-15 GRAD(Rho)x -0.3456911E-16 GRAD(Rho)y -0.1182831E-15 GRAD(Rho)z 0.4943729E-16 Laplacian 0.3513495E+00 (-1/4)Del**2(Rho)) -0.8783738E-01 Diamond 0.3669960E+00 Metallicity 0.3372810E+01 Ellipticity 0.2493018E-01 Gb(Abramov) 0.1079347E+00 Vb(Abramov) -0.1280320E+00 Hb(Abramov) -0.2009733E-01 Ex_ueg -0.2862504E-01 Ec_ueg -0.4565455E-02 Delta_ex -0.3310346E-01 Delta_ec 0.9936792E-02 Delta_et -0.1198891E+00 Pxc 0.6269921E+01 Qxc -0.3331403E+01 3,-1 92 3 +1 0.606799 1.233244 -2.406243 Rho 0.2552985E-01 |GRAD(Rho)| 0.2249346E-16 GRAD(Rho)x 0.9507713E-17 GRAD(Rho)y 0.1360214E-16 GRAD(Rho)z 0.1518357E-16 Laplacian 0.9568828E-01 (-1/4)Del**2(Rho)) -0.2392207E-01 Diamond 0.1258867E-01 Metallicity 0.1594049E+01 Ellipticity -0.4009837E+01 Gb(Abramov) 0.2230354E-01 Vb(Abramov) -0.2068500E-01 Hb(Abramov) 0.1618533E-02 Ex_ueg -0.5552000E-02 Ec_ueg -0.1115428E-02 Delta_ex -0.5953810E-02 Delta_ec 0.1568524E-02 Delta_et -0.1392873E-01 Pxc 0.4977460E+01 Qxc -0.3795803E+01 3,+1 93 3 +1 1.490024 -1.431673 0.864730 Rho 0.5376003E-02 |GRAD(Rho)| 0.7473576E-17 GRAD(Rho)x 0.4368996E-17 GRAD(Rho)y -0.5956336E-17 GRAD(Rho)z -0.1135024E-17 Laplacian 0.1869460E-01 (-1/4)Del**2(Rho)) -0.4673651E-02 Diamond 0.4356279E-03 Metallicity 0.6081295E+00 Ellipticity -0.3910602E+01 Gb(Abramov) 0.3589465E-02 Vb(Abramov) -0.2505279E-02 Hb(Abramov) 0.1084186E-02 Ex_ueg -0.6955543E-03 Ec_ueg -0.1631295E-03 Delta_ex -0.9047287E-03 Delta_ec 0.5209865E-03 Delta_et -0.2918763E-02 Pxc 0.4263818E+01 Qxc -0.1736568E+01 3,+1 94 3 +1 1.490024 -1.431673 -0.864730 Rho 0.5376003E-02 |GRAD(Rho)| 0.7847267E-17 GRAD(Rho)x 0.6500131E-17 GRAD(Rho)y -0.3130634E-17 GRAD(Rho)z -0.3086588E-17 Laplacian 0.1869460E-01 (-1/4)Del**2(Rho)) -0.4673651E-02 Diamond 0.4356279E-03 Metallicity 0.6081295E+00 Ellipticity -0.3910602E+01 Gb(Abramov) 0.3589465E-02 Vb(Abramov) -0.2505279E-02 Hb(Abramov) 0.1084186E-02 Ex_ueg -0.6955543E-03 Ec_ueg -0.1631295E-03 Delta_ex -0.9047287E-03 Delta_ec 0.5209865E-03 Delta_et -0.2918763E-02 Pxc 0.4263818E+01 Qxc -0.1736568E+01 3,+1 95 3 +1 0.606799 1.233244 2.406243 Rho 0.2552985E-01 |GRAD(Rho)| 0.3362846E-16 GRAD(Rho)x 0.8372689E-17 GRAD(Rho)y 0.1475749E-16 GRAD(Rho)z -0.2903425E-16 Laplacian 0.9568828E-01 (-1/4)Del**2(Rho)) -0.2392207E-01 Diamond 0.1258867E-01 Metallicity 0.1594049E+01 Ellipticity -0.4009837E+01 Gb(Abramov) 0.2230354E-01 Vb(Abramov) -0.2068500E-01 Hb(Abramov) 0.1618533E-02 Ex_ueg -0.5552000E-02 Ec_ueg -0.1115428E-02 Delta_ex -0.5953810E-02 Delta_ec 0.1568524E-02 Delta_et -0.1392873E-01 Pxc 0.4977460E+01 Qxc -0.3795803E+01 3,+1 96 3 -1 0.284569 1.055454 3.481432 Rho 0.8735159E-01 |GRAD(Rho)| 0.5783215E-16 GRAD(Rho)x 0.1630538E-16 GRAD(Rho)y -0.2731173E-16 GRAD(Rho)z 0.4829867E-16 Laplacian 0.3513495E+00 (-1/4)Del**2(Rho)) -0.8783738E-01 Diamond 0.3669960E+00 Metallicity 0.3372810E+01 Ellipticity 0.2493018E-01 Gb(Abramov) 0.1079347E+00 Vb(Abramov) -0.1280320E+00 Hb(Abramov) -0.2009733E-01 Ex_ueg -0.2862504E-01 Ec_ueg -0.4565455E-02 Delta_ex -0.3310346E-01 Delta_ec 0.9936792E-02 Delta_et -0.1198891E+00 Pxc 0.6269921E+01 Qxc -0.3331403E+01 3,-1 97 3 +3 -0.011712 1.752600 0.000000 Rho 0.3826678E-02 |GRAD(Rho)| 0.1089217E-15 GRAD(Rho)x 0.5330061E-16 GRAD(Rho)y -0.1469094E-16 GRAD(Rho)z 0.9384651E-16 Laplacian 0.1520049E-01 (-1/4)Del**2(Rho)) -0.3800121E-02 Diamond 0.8240510E-04 Metallicity 0.4244166E+00 Ellipticity -0.5950212E-01 Gb(Abramov) 0.2802220E-02 Vb(Abramov) -0.1804319E-02 Hb(Abramov) 0.9979014E-03 Ex_ueg -0.4420598E-03 Ec_ueg -0.9677478E-04 Delta_ex -0.4995174E-03 Delta_ec 0.8767047E-04 Delta_et -0.6006650E-03 Pxc 0.4567924E+01 Qxc -0.5697670E+01 3,+3 98 3 +3 -0.930227 1.295061 1.549968 Rho 0.4481849E-02 |GRAD(Rho)| 0.3782334E-17 GRAD(Rho)x 0.1795710E-18 GRAD(Rho)y -0.3775226E-17 GRAD(Rho)z -0.1465367E-18 Laplacian 0.1872076E-01 (-1/4)Del**2(Rho)) -0.4680190E-02 Diamond 0.1492815E-03 Metallicity 0.4484545E+00 Ellipticity -0.1663555E+00 Gb(Abramov) 0.3469936E-02 Vb(Abramov) -0.2259681E-02 Hb(Abramov) 0.1210255E-02 Ex_ueg -0.5457512E-03 Ec_ueg -0.1246833E-03 Delta_ex -0.6669670E-03 Delta_ec 0.1529131E-03 Delta_et -0.9819569E-03 Pxc 0.4377101E+01 Qxc -0.4361739E+01 3,+3 99 3 -1 0.923626 1.616011 1.617621 Rho 0.3869760E-01 |GRAD(Rho)| 0.6174907E-16 GRAD(Rho)x -0.2281409E-16 GRAD(Rho)y 0.5709913E-16 GRAD(Rho)z 0.5670462E-17 Laplacian 0.1378623E+00 (-1/4)Del**2(Rho)) -0.3446558E-01 Diamond 0.4693803E-01 Metallicity 0.2212964E+01 Ellipticity 0.2179259E-01 Gb(Abramov) 0.3568890E-01 Vb(Abramov) -0.3691222E-01 Hb(Abramov) -0.1223322E-02 Ex_ueg -0.9667121E-02 Ec_ueg -0.1800375E-02 Delta_ex -0.1050023E-01 Delta_ec 0.3856301E-02 Delta_et -0.3795971E-01 Pxc 0.5369504E+01 Qxc -0.2722877E+01 3,-1 100 3 -1 0.745011 2.418102 -2.728116 Rho 0.1696838E+00 |GRAD(Rho)| 0.4768381E-14 GRAD(Rho)x 0.1321317E-14 GRAD(Rho)y 0.2494316E-14 GRAD(Rho)z 0.3843171E-14 Laplacian 0.6533948E+00 (-1/4)Del**2(Rho)) -0.1633487E+00 Diamond 0.1541835E+01 Metallicity 0.5484935E+01 Ellipticity 0.3880468E-01 Gb(Abramov) 0.2582253E+00 Vb(Abramov) -0.3531019E+00 Hb(Abramov) -0.9487660E-01 Ex_ueg -0.6938074E-01 Ec_ueg -0.9715249E-02 Delta_ex -0.7239959E-01 Delta_ec 0.1616513E-01 Delta_et -0.2188814E+00 Pxc 0.7141427E+01 Qxc -0.4478750E+01 3,-1 101 3 +1 2.399641 1.704967 -0.273099 Rho 0.5635397E-02 |GRAD(Rho)| 0.3714433E-17 GRAD(Rho)x 0.1523114E-17 GRAD(Rho)y -0.2731456E-17 GRAD(Rho)z -0.2004067E-17 Laplacian 0.2341245E-01 (-1/4)Del**2(Rho)) -0.5853112E-02 Diamond 0.5964623E-03 Metallicity 0.5252595E+00 Ellipticity -0.2362732E+01 Gb(Abramov) 0.4414475E-02 Vb(Abramov) -0.2975838E-02 Hb(Abramov) 0.1438637E-02 Ex_ueg -0.7406581E-03 Ec_ueg -0.1743582E-03 Delta_ex -0.1155993E-02 Delta_ec 0.6738974E-03 Delta_et -0.3818758E-02 Pxc 0.4247911E+01 Qxc -0.1715384E+01 3,+1 102 3 -1 0.745011 2.418102 2.728116 Rho 0.1696838E+00 |GRAD(Rho)| 0.1769498E-15 GRAD(Rho)x 0.3218725E-16 GRAD(Rho)y 0.2569559E-16 GRAD(Rho)z 0.1720900E-15 Laplacian 0.6533948E+00 (-1/4)Del**2(Rho)) -0.1633487E+00 Diamond 0.1541835E+01 Metallicity 0.5484935E+01 Ellipticity 0.3880468E-01 Gb(Abramov) 0.2582253E+00 Vb(Abramov) -0.3531019E+00 Hb(Abramov) -0.9487660E-01 Ex_ueg -0.6938074E-01 Ec_ueg -0.9715249E-02 Delta_ex -0.7239959E-01 Delta_ec 0.1616513E-01 Delta_et -0.2188814E+00 Pxc 0.7141427E+01 Qxc -0.4478750E+01 3,-1 103 3 +1 1.545888 0.118204 -2.365492 Rho 0.2828759E-01 |GRAD(Rho)| 0.6503360E-14 GRAD(Rho)x -0.3869345E-14 GRAD(Rho)y 0.1935682E-14 GRAD(Rho)z 0.4855408E-14 Laplacian 0.1069225E+00 (-1/4)Del**2(Rho)) -0.2673062E-01 Diamond 0.1500581E-01 Metallicity 0.1692534E+01 Ellipticity -0.3146614E+01 Gb(Abramov) 0.2536083E-01 Vb(Abramov) -0.2399104E-01 Hb(Abramov) 0.1369791E-02 Ex_ueg -0.6365703E-02 Ec_ueg -0.1255622E-02 Delta_ex -0.6729155E-02 Delta_ec 0.1555787E-02 Delta_et -0.1418596E-01 Pxc 0.5069760E+01 Qxc -0.4325243E+01 3,+1 104 3 -1 2.959789 -1.675996 0.000000 Rho 0.5507346E-02 |GRAD(Rho)| 0.5437128E-17 GRAD(Rho)x -0.2342575E-19 GRAD(Rho)y 0.5412165E-17 GRAD(Rho)z -0.5198882E-18 Laplacian 0.2191461E-01 (-1/4)Del**2(Rho)) -0.5478652E-02 Diamond 0.7267721E-03 Metallicity 0.5400701E+00 Ellipticity 0.1779678E+01 Gb(Abramov) 0.4145577E-02 Vb(Abramov) -0.2812502E-02 Hb(Abramov) 0.1333075E-02 Ex_ueg -0.7183039E-03 Ec_ueg -0.1688109E-03 Delta_ex -0.1228428E-02 Delta_ec 0.9011060E-03 Delta_et -0.4953424E-02 Pxc 0.4255080E+01 Qxc -0.1363244E+01 3,-1 105 3 -1 2.902015 1.058323 -1.995168 Rho 0.7599192E-01 |GRAD(Rho)| 0.3435539E-15 GRAD(Rho)x -0.6294895E-16 GRAD(Rho)y 0.3369768E-15 GRAD(Rho)z -0.2265728E-16 Laplacian 0.3061229E+00 (-1/4)Del**2(Rho)) -0.7653073E-01 Diamond 0.2685774E+00 Metallicity 0.3068996E+01 Ellipticity 0.2353386E-01 Gb(Abramov) 0.9016590E-01 Vb(Abramov) -0.1038011E+00 Hb(Abramov) -0.1363517E-01 Ex_ueg -0.2377250E-01 Ec_ueg -0.3895384E-02 Delta_ex -0.2790541E-01 Delta_ec 0.8845852E-02 Delta_et -0.1034587E+00 Pxc 0.6102737E+01 Qxc -0.3154632E+01 3,-1 106 3 -1 2.902015 1.058323 1.995168 Rho 0.7599192E-01 |GRAD(Rho)| 0.8044811E-16 GRAD(Rho)x -0.2725074E-16 GRAD(Rho)y -0.7538763E-16 GRAD(Rho)z -0.6782405E-17 Laplacian 0.3061229E+00 (-1/4)Del**2(Rho)) -0.7653073E-01 Diamond 0.2685774E+00 Metallicity 0.3068996E+01 Ellipticity 0.2353386E-01 Gb(Abramov) 0.9016590E-01 Vb(Abramov) -0.1038011E+00 Hb(Abramov) -0.1363517E-01 Ex_ueg -0.2377250E-01 Ec_ueg -0.3895384E-02 Delta_ex -0.2790541E-01 Delta_ec 0.8845852E-02 Delta_et -0.1034587E+00 Pxc 0.6102737E+01 Qxc -0.3154632E+01 3,-1 107 3 -1 -1.416997 2.954362 0.682122 Rho 0.1395733E+00 |GRAD(Rho)| 0.1794229E-13 GRAD(Rho)x -0.1414199E-13 GRAD(Rho)y -0.4602269E-16 GRAD(Rho)z -0.1104208E-13 Laplacian 0.5834122E+00 (-1/4)Del**2(Rho)) -0.1458531E+00 Diamond 0.1087080E+01 Metallicity 0.4435829E+01 Ellipticity 0.1373620E-01 Gb(Abramov) 0.2050652E+00 Vb(Abramov) -0.2642774E+00 Hb(Abramov) -0.5921219E-01 Ex_ueg -0.5347139E-01 Ec_ueg -0.7779432E-02 Delta_ex -0.6158919E-01 Delta_ec 0.1512203E-01 Delta_et -0.1993234E+00 Pxc 0.6873431E+01 Qxc -0.4072812E+01 3,-1 108 3 -1 -1.416997 2.954362 -0.682122 Rho 0.1395733E+00 |GRAD(Rho)| 0.1777840E-13 GRAD(Rho)x -0.1401746E-13 GRAD(Rho)y -0.9247906E-17 GRAD(Rho)z 0.1093537E-13 Laplacian 0.5834122E+00 (-1/4)Del**2(Rho)) -0.1458531E+00 Diamond 0.1087080E+01 Metallicity 0.4435829E+01 Ellipticity 0.1373620E-01 Gb(Abramov) 0.2050652E+00 Vb(Abramov) -0.2642774E+00 Hb(Abramov) -0.5921219E-01 Ex_ueg -0.5347139E-01 Ec_ueg -0.7779432E-02 Delta_ex -0.6158919E-01 Delta_ec 0.1512203E-01 Delta_et -0.1993234E+00 Pxc 0.6873431E+01 Qxc -0.4072812E+01 3,-1 109 3 +1 -2.394955 1.236528 -0.658492 Rho 0.2482450E-01 |GRAD(Rho)| 0.4665542E-16 GRAD(Rho)x -0.3042708E-16 GRAD(Rho)y 0.2190454E-16 GRAD(Rho)z -0.2776891E-16 Laplacian 0.9261432E-01 (-1/4)Del**2(Rho)) -0.2315358E-01 Diamond 0.1186968E-01 Metallicity 0.1571819E+01 Ellipticity -0.4194389E+01 Gb(Abramov) 0.2150126E-01 Vb(Abramov) -0.1984894E-01 Hb(Abramov) 0.1652321E-02 Ex_ueg -0.5348422E-02 Ec_ueg -0.1079882E-02 Delta_ex -0.5735432E-02 Delta_ec 0.1546866E-02 Delta_et -0.1363681E-01 Pxc 0.4952784E+01 Qxc -0.3707777E+01 3,+1 110 3 +1 -2.394955 1.236528 0.658492 Rho 0.2482450E-01 |GRAD(Rho)| 0.3137733E-12 GRAD(Rho)x 0.2401225E-12 GRAD(Rho)y -0.1137084E-12 GRAD(Rho)z -0.1669289E-12 Laplacian 0.9261432E-01 (-1/4)Del**2(Rho)) -0.2315358E-01 Diamond 0.1186968E-01 Metallicity 0.1571819E+01 Ellipticity -0.4194389E+01 Gb(Abramov) 0.2150126E-01 Vb(Abramov) -0.1984894E-01 Hb(Abramov) 0.1652321E-02 Ex_ueg -0.5348422E-02 Ec_ueg -0.1079882E-02 Delta_ex -0.5735432E-02 Delta_ec 0.1546866E-02 Delta_et -0.1363681E-01 Pxc 0.4952784E+01 Qxc -0.3707777E+01 3,+1 111 3 -1 0.030102 -1.000010 -3.414231 Rho 0.2219081E+00 |GRAD(Rho)| 0.5150205E-15 GRAD(Rho)x -0.1410818E-16 GRAD(Rho)y 0.5147792E-15 GRAD(Rho)z -0.7033762E-17 Laplacian 0.8753858E+00 (-1/4)Del**2(Rho)) -0.2188464E+00 Diamond 0.2784898E+01 Metallicity 0.6402788E+01 Ellipticity 0.5621065E-02 Gb(Abramov) 0.3794355E+00 Vb(Abramov) -0.5400246E+00 Hb(Abramov) -0.1605891E+00 Ex_ueg -0.9922384E-01 Ec_ueg -0.1319745E-01 Delta_ex -0.1034390E+00 Delta_ec 0.1944181E-01 Delta_et -0.2670010E+00 Pxc 0.7518411E+01 Qxc -0.5320443E+01 3,-1 112 3 -1 2.989741 -0.988983 -1.726343 Rho 0.2117698E+00 |GRAD(Rho)| 0.2641292E-10 GRAD(Rho)x -0.1951982E-11 GRAD(Rho)y -0.2603198E-10 GRAD(Rho)z 0.4020916E-11 Laplacian 0.8287893E+00 (-1/4)Del**2(Rho)) -0.2071973E+00 Diamond 0.2493518E+01 Metallicity 0.6255698E+01 Ellipticity 0.6503987E-02 Gb(Abramov) 0.3541589E+00 Vb(Abramov) -0.5011204E+00 Hb(Abramov) -0.1469615E+00 Ex_ueg -0.9322601E-01 Ec_ueg -0.1250951E-01 Delta_ex -0.9676141E-01 Delta_ec 0.1866657E-01 Delta_et -0.2557633E+00 Pxc 0.7452410E+01 Qxc -0.5183673E+01 3,-1 113 3 +1 2.980160 -1.524788 -0.000000 Rho 0.5487872E-02 |GRAD(Rho)| 0.5090461E-16 GRAD(Rho)x 0.4785977E-16 GRAD(Rho)y 0.1552693E-16 GRAD(Rho)z -0.7722474E-17 Laplacian 0.2325991E-01 (-1/4)Del**2(Rho)) -0.5814977E-02 Diamond 0.6429506E-03 Metallicity 0.5058384E+00 Ellipticity -0.3173849E+01 Gb(Abramov) 0.4366891E-02 Vb(Abramov) -0.2918805E-02 Hb(Abramov) 0.1448086E-02 Ex_ueg -0.7149193E-03 Ec_ueg -0.1679680E-03 Delta_ex -0.1200685E-02 Delta_ec 0.7737100E-03 Delta_et -0.4304424E-02 Pxc 0.4256284E+01 Qxc -0.1551855E+01 3,+1 114 3 -1 2.989741 -0.988983 1.726343 Rho 0.2117698E+00 |GRAD(Rho)| 0.2646472E-10 GRAD(Rho)x -0.2021659E-11 GRAD(Rho)y -0.2607447E-10 GRAD(Rho)z -0.4051692E-11 Laplacian 0.8287893E+00 (-1/4)Del**2(Rho)) -0.2071973E+00 Diamond 0.2493518E+01 Metallicity 0.6255698E+01 Ellipticity 0.6503987E-02 Gb(Abramov) 0.3541589E+00 Vb(Abramov) -0.5011204E+00 Hb(Abramov) -0.1469615E+00 Ex_ueg -0.9322601E-01 Ec_ueg -0.1250951E-01 Delta_ex -0.9676141E-01 Delta_ec 0.1866657E-01 Delta_et -0.2557633E+00 Pxc 0.7452410E+01 Qxc -0.5183673E+01 3,-1 115 3 +1 1.996881 -1.627963 0.000000 Rho 0.3005111E-02 |GRAD(Rho)| 0.1844758E-13 GRAD(Rho)x 0.1717929E-13 GRAD(Rho)y -0.6721986E-14 GRAD(Rho)z 0.3839388E-17 Laplacian 0.1006028E-01 (-1/4)Del**2(Rho)) -0.2515069E-02 Diamond 0.5760635E-04 Metallicity 0.4286514E+00 Ellipticity -0.1122800E+01 Gb(Abramov) 0.1856394E-02 Vb(Abramov) -0.1197719E-02 Hb(Abramov) 0.6586750E-03 Ex_ueg -0.3202820E-03 Ec_ueg -0.6210139E-04 Delta_ex -0.3437316E-03 Delta_ec 0.1179025E-03 Delta_et -0.6316376E-03 Pxc 0.5157405E+01 Qxc -0.2915389E+01 3,+1 116 3 -1 3.942119 0.031812 -2.198996 Rho 0.2044334E+00 |GRAD(Rho)| 0.3953184E-15 GRAD(Rho)x -0.2702916E-15 GRAD(Rho)y -0.5807936E-16 GRAD(Rho)z 0.2825702E-15 Laplacian 0.7623253E+00 (-1/4)Del**2(Rho)) -0.1905813E+00 Diamond 0.2228639E+01 Metallicity 0.6412972E+01 Ellipticity 0.1934848E-01 Gb(Abramov) 0.3307530E+00 Vb(Abramov) -0.4709246E+00 Hb(Abramov) -0.1401717E+00 Ex_ueg -0.8894487E-01 Ec_ueg -0.1201525E-01 Delta_ex -0.8839679E-01 Delta_ec 0.1769700E-01 Delta_et -0.2432347E+00 Pxc 0.7402665E+01 Qxc -0.4995015E+01 3,-1 117 3 -1 3.942119 0.031812 2.198996 Rho 0.2044334E+00 |GRAD(Rho)| 0.1225160E-14 GRAD(Rho)x -0.1189207E-14 GRAD(Rho)y -0.1271092E-15 GRAD(Rho)z -0.2657922E-15 Laplacian 0.7623253E+00 (-1/4)Del**2(Rho)) -0.1905813E+00 Diamond 0.2228639E+01 Metallicity 0.6412972E+01 Ellipticity 0.1934848E-01 Gb(Abramov) 0.3307530E+00 Vb(Abramov) -0.4709246E+00 Hb(Abramov) -0.1401717E+00 Ex_ueg -0.8894487E-01 Ec_ueg -0.1201525E-01 Delta_ex -0.8839679E-01 Delta_ec 0.1769700E-01 Delta_et -0.2432347E+00 Pxc 0.7402665E+01 Qxc -0.4995015E+01 3,-1 118 3 -1 -2.335446 0.179567 -0.824038 Rho 0.5842058E-01 |GRAD(Rho)| 0.1325645E-15 GRAD(Rho)x -0.3344594E-16 GRAD(Rho)y -0.2256962E-16 GRAD(Rho)z -0.1262748E-15 Laplacian 0.2106348E+00 (-1/4)Del**2(Rho)) -0.5265870E-01 Diamond 0.1284892E+00 Metallicity 0.2877572E+01 Ellipticity 0.1965046E-01 Gb(Abramov) 0.6036066E-01 Vb(Abramov) -0.6806262E-01 Hb(Abramov) -0.7701962E-02 Ex_ueg -0.1674195E-01 Ec_ueg -0.2885362E-02 Delta_ex -0.1791404E-01 Delta_ec 0.6052978E-02 Delta_et -0.6634760E-01 Pxc 0.5802377E+01 Qxc -0.2959541E+01 3,-1 119 3 -1 -2.350426 0.163587 -2.304878 Rho 0.1407656E+00 |GRAD(Rho)| 0.2550498E-15 GRAD(Rho)x -0.2135878E-15 GRAD(Rho)y 0.2109451E-16 GRAD(Rho)z -0.1377885E-15 Laplacian 0.5858815E+00 (-1/4)Del**2(Rho)) -0.1464704E+00 Diamond 0.1112717E+01 Metallicity 0.4480203E+01 Ellipticity 0.6703318E-02 Gb(Abramov) 0.2070164E+00 Vb(Abramov) -0.2675625E+00 Hb(Abramov) -0.6054604E-01 Ex_ueg -0.5408131E-01 Ec_ueg -0.7855026E-02 Delta_ex -0.6208455E-01 Delta_ec 0.1534478E-01 Delta_et -0.2029180E+00 Pxc 0.6884930E+01 Qxc -0.4045971E+01 3,-1 120 3 -1 -2.350426 0.163587 2.304878 Rho 0.1407656E+00 |GRAD(Rho)| 0.3503475E-11 GRAD(Rho)x -0.2953531E-11 GRAD(Rho)y -0.7773875E-12 GRAD(Rho)z -0.1716585E-11 Laplacian 0.5858815E+00 (-1/4)Del**2(Rho)) -0.1464704E+00 Diamond 0.1112717E+01 Metallicity 0.4480203E+01 Ellipticity 0.6703318E-02 Gb(Abramov) 0.2070164E+00 Vb(Abramov) -0.2675625E+00 Hb(Abramov) -0.6054604E-01 Ex_ueg -0.5408131E-01 Ec_ueg -0.7855026E-02 Delta_ex -0.6208455E-01 Delta_ec 0.1534478E-01 Delta_et -0.2029180E+00 Pxc 0.6884930E+01 Qxc -0.4045971E+01 3,-1 121 3 -1 -2.335446 0.179567 0.824038 Rho 0.5842058E-01 |GRAD(Rho)| 0.2380113E-14 GRAD(Rho)x 0.4511873E-15 GRAD(Rho)y 0.6776537E-15 GRAD(Rho)z 0.2236550E-14 Laplacian 0.2106348E+00 (-1/4)Del**2(Rho)) -0.5265870E-01 Diamond 0.1284892E+00 Metallicity 0.2877572E+01 Ellipticity 0.1965046E-01 Gb(Abramov) 0.6036066E-01 Vb(Abramov) -0.6806262E-01 Hb(Abramov) -0.7701962E-02 Ex_ueg -0.1674195E-01 Ec_ueg -0.2885362E-02 Delta_ex -0.1791404E-01 Delta_ec 0.6052978E-02 Delta_et -0.6634760E-01 Pxc 0.5802377E+01 Qxc -0.2959541E+01 3,-1 122 3 -1 -3.010090 -0.989853 -1.695610 Rho 0.2215505E+00 |GRAD(Rho)| 0.6888529E-11 GRAD(Rho)x 0.1026504E-11 GRAD(Rho)y -0.6811463E-11 GRAD(Rho)z -0.4587143E-13 Laplacian 0.8737759E+00 (-1/4)Del**2(Rho)) -0.2184440E+00 Diamond 0.2773235E+01 Metallicity 0.6397362E+01 Ellipticity 0.5982410E-02 Gb(Abramov) 0.3785402E+00 Vb(Abramov) -0.5386364E+00 Hb(Abramov) -0.1600962E+00 Ex_ueg -0.9901066E-01 Ec_ueg -0.1317308E-01 Delta_ex -0.1031988E+00 Delta_ec 0.1940291E-01 Delta_et -0.2663971E+00 Pxc 0.7516135E+01 Qxc -0.5318727E+01 3,-1 123 3 -1 -3.010090 -0.989853 1.695610 Rho 0.2215505E+00 |GRAD(Rho)| 0.7384285E-13 GRAD(Rho)x 0.5290352E-13 GRAD(Rho)y -0.3280514E-13 GRAD(Rho)z -0.3972161E-13 Laplacian 0.8737759E+00 (-1/4)Del**2(Rho)) -0.2184440E+00 Diamond 0.2773235E+01 Metallicity 0.6397362E+01 Ellipticity 0.5982410E-02 Gb(Abramov) 0.3785402E+00 Vb(Abramov) -0.5386364E+00 Hb(Abramov) -0.1600962E+00 Ex_ueg -0.9901066E-01 Ec_ueg -0.1317308E-01 Delta_ex -0.1031988E+00 Delta_ec 0.1940291E-01 Delta_et -0.2663971E+00 Pxc 0.7516135E+01 Qxc -0.5318727E+01 3,-1 124 3 -1 -2.733612 2.426482 0.719323 Rho 0.1682496E+00 |GRAD(Rho)| 0.2804994E-15 GRAD(Rho)x 0.2764716E-16 GRAD(Rho)y 0.2633392E-15 GRAD(Rho)z 0.9256376E-16 Laplacian 0.6504307E+00 (-1/4)Del**2(Rho)) -0.1626077E+00 Diamond 0.1516831E+01 Metallicity 0.5432531E+01 Ellipticity 0.3790651E-01 Gb(Abramov) 0.2556336E+00 Vb(Abramov) -0.3486596E+00 Hb(Abramov) -0.9302597E-01 Ex_ueg -0.6859994E-01 Ec_ueg -0.9621810E-02 Delta_ex -0.7189788E-01 Delta_ec 0.1608966E-01 Delta_et -0.2175383E+00 Pxc 0.7129630E+01 Qxc -0.4468577E+01 3,-1 125 3 -1 -2.733612 2.426482 -0.719323 Rho 0.1682496E+00 |GRAD(Rho)| 0.7350873E-13 GRAD(Rho)x 0.4284854E-13 GRAD(Rho)y 0.4331151E-13 GRAD(Rho)z -0.4112967E-13 Laplacian 0.6504307E+00 (-1/4)Del**2(Rho)) -0.1626077E+00 Diamond 0.1516831E+01 Metallicity 0.5432531E+01 Ellipticity 0.3790651E-01 Gb(Abramov) 0.2556336E+00 Vb(Abramov) -0.3486596E+00 Hb(Abramov) -0.9302597E-01 Ex_ueg -0.6859994E-01 Ec_ueg -0.9621810E-02 Delta_ex -0.7189788E-01 Delta_ec 0.1608966E-01 Delta_et -0.2175383E+00 Pxc 0.7129630E+01 Qxc -0.4468577E+01 3,-1 126 3 +3 1.785042 1.284485 0.000000 Rho 0.4380109E-02 |GRAD(Rho)| 0.4411096E-17 GRAD(Rho)x 0.3767603E-17 GRAD(Rho)y 0.2219226E-17 GRAD(Rho)z -0.5813554E-18 Laplacian 0.1821829E-01 (-1/4)Del**2(Rho)) -0.4554572E-02 Diamond 0.1376085E-03 Metallicity 0.4435205E+00 Ellipticity -0.2219286E+00 Gb(Abramov) 0.3373056E-02 Vb(Abramov) -0.2191540E-02 Hb(Abramov) 0.1181516E-02 Ex_ueg -0.5292956E-03 Ec_ueg -0.1203347E-03 Delta_ex -0.6416664E-03 Delta_ec 0.1424701E-03 Delta_et -0.9200456E-03 Pxc 0.4398529E+01 Qxc -0.4503866E+01 3,+3 127 3 -1 0.119347 2.948750 -1.568160 Rho 0.1328947E+00 |GRAD(Rho)| 0.3475348E-12 GRAD(Rho)x 0.3243497E-12 GRAD(Rho)y 0.4084901E-16 GRAD(Rho)z -0.1248106E-12 Laplacian 0.5571502E+00 (-1/4)Del**2(Rho)) -0.1392876E+00 Diamond 0.9804338E+00 Metallicity 0.4280426E+01 Ellipticity 0.1174852E-01 Gb(Abramov) 0.1922267E+00 Vb(Abramov) -0.2451659E+00 Hb(Abramov) -0.5293917E-01 Ex_ueg -0.5008742E-01 Ec_ueg -0.7357694E-02 Delta_ex -0.5814134E-01 Delta_ec 0.1464829E-01 Delta_et -0.1916763E+00 Pxc 0.6807489E+01 Qxc -0.3969155E+01 3,-1 128 3 -1 0.119347 2.948750 1.568160 Rho 0.1328947E+00 |GRAD(Rho)| 0.1931775E-13 GRAD(Rho)x 0.1812679E-13 GRAD(Rho)y -0.5004999E-14 GRAD(Rho)z 0.4420983E-14 Laplacian 0.5571502E+00 (-1/4)Del**2(Rho)) -0.1392876E+00 Diamond 0.9804338E+00 Metallicity 0.4280426E+01 Ellipticity 0.1174852E-01 Gb(Abramov) 0.1922267E+00 Vb(Abramov) -0.2451659E+00 Hb(Abramov) -0.5293917E-01 Ex_ueg -0.5008742E-01 Ec_ueg -0.7357694E-02 Delta_ex -0.5814134E-01 Delta_ec 0.1464829E-01 Delta_et -0.1916763E+00 Pxc 0.6807489E+01 Qxc -0.3969155E+01 3,-1 129 3 +1 -2.852648 0.116568 -0.000000 Rho 0.2994360E-01 |GRAD(Rho)| 0.6217167E-16 GRAD(Rho)x 0.5841120E-16 GRAD(Rho)y 0.1069821E-16 GRAD(Rho)z -0.1841186E-16 Laplacian 0.1133186E+00 (-1/4)Del**2(Rho)) -0.2832966E-01 Diamond 0.1756316E-01 Metallicity 0.1755841E+01 Ellipticity -0.3782079E+01 Gb(Abramov) 0.2717684E-01 Vb(Abramov) -0.2602401E-01 Hb(Abramov) 0.1152826E-02 Ex_ueg -0.6867368E-02 Ec_ueg -0.1340698E-02 Delta_ex -0.7274886E-02 Delta_ec 0.1703421E-02 Delta_et -0.1572417E-01 Pxc 0.5122233E+01 Qxc -0.4270750E+01 3,+1 130 3 -1 0.030102 -1.000010 3.414231 Rho 0.2219081E+00 |GRAD(Rho)| 0.1632749E-15 GRAD(Rho)x 0.3142831E-16 GRAD(Rho)y 0.2645453E-16 GRAD(Rho)z 0.1580225E-15 Laplacian 0.8753858E+00 (-1/4)Del**2(Rho)) -0.2188464E+00 Diamond 0.2784898E+01 Metallicity 0.6402788E+01 Ellipticity 0.5621065E-02 Gb(Abramov) 0.3794355E+00 Vb(Abramov) -0.5400246E+00 Hb(Abramov) -0.1605891E+00 Ex_ueg -0.9922384E-01 Ec_ueg -0.1319745E-01 Delta_ex -0.1034390E+00 Delta_ec 0.1944181E-01 Delta_et -0.2670010E+00 Pxc 0.7518411E+01 Qxc -0.5320443E+01 3,-1 131 3 -1 2.389378 1.701291 -0.000000 Rho 0.5704587E-02 |GRAD(Rho)| 0.7262806E-16 GRAD(Rho)x -0.3281977E-16 GRAD(Rho)y 0.3935426E-16 GRAD(Rho)z -0.5146785E-16 Laplacian 0.2300117E-01 (-1/4)Del**2(Rho)) -0.5750292E-02 Diamond 0.7558217E-03 Metallicity 0.5456367E+00 Ellipticity 0.2133038E+01 Gb(Abramov) 0.4356456E-02 Vb(Abramov) -0.2962621E-02 Hb(Abramov) 0.1393835E-02 Ex_ueg -0.7528076E-03 Ec_ueg -0.1773589E-03 Delta_ex -0.1263221E-02 Delta_ec 0.8847413E-03 Delta_et -0.4934883E-02 Pxc 0.4244543E+01 Qxc -0.1427785E+01 3,-1 132 3 -1 2.000113 2.432031 -2.011551 Rho 0.1744675E+00 |GRAD(Rho)| 0.1037397E-15 GRAD(Rho)x 0.7817098E-16 GRAD(Rho)y 0.4458781E-17 GRAD(Rho)z 0.6805402E-16 Laplacian 0.6744289E+00 (-1/4)Del**2(Rho)) -0.1686072E+00 Diamond 0.1640620E+01 Metallicity 0.5565891E+01 Ellipticity 0.4098080E-01 Gb(Abramov) 0.2688131E+00 Vb(Abramov) -0.3690189E+00 Hb(Abramov) -0.1002058E+00 Ex_ueg -0.7200090E-01 Ec_ueg -0.1002778E-01 Delta_ex -0.7521165E-01 Delta_ec 0.1649502E-01 Delta_et -0.2238665E+00 Pxc 0.7180145E+01 Qxc -0.4559657E+01 3,-1 133 3 -1 1.298400 2.950095 -0.886209 Rho 0.1373050E+00 |GRAD(Rho)| 0.9424875E-12 GRAD(Rho)x -0.2496521E-12 GRAD(Rho)y -0.7783437E-13 GRAD(Rho)z -0.9054823E-12 Laplacian 0.5754481E+00 (-1/4)Del**2(Rho)) -0.1438620E+00 Diamond 0.1053800E+01 Metallicity 0.4376070E+01 Ellipticity 0.1269652E-01 Gb(Abramov) 0.2008331E+00 Vb(Abramov) -0.2578041E+00 Hb(Abramov) -0.5697104E-01 Ex_ueg -0.5231588E-01 Ec_ueg -0.7635872E-02 Delta_ex -0.6053462E-01 Delta_ec 0.1502417E-01 Delta_et -0.1976360E+00 Pxc 0.6851330E+01 Qxc -0.4029148E+01 3,-1 134 3 -1 1.298400 2.950095 0.886209 Rho 0.1373050E+00 |GRAD(Rho)| 0.8321430E-12 GRAD(Rho)x 0.3405242E-14 GRAD(Rho)y 0.9013645E-13 GRAD(Rho)z -0.8272399E-12 Laplacian 0.5754481E+00 (-1/4)Del**2(Rho)) -0.1438620E+00 Diamond 0.1053800E+01 Metallicity 0.4376070E+01 Ellipticity 0.1269652E-01 Gb(Abramov) 0.2008331E+00 Vb(Abramov) -0.2578041E+00 Hb(Abramov) -0.5697104E-01 Ex_ueg -0.5231588E-01 Ec_ueg -0.7635872E-02 Delta_ex -0.6053462E-01 Delta_ec 0.1502417E-01 Delta_et -0.1976360E+00 Pxc 0.6851330E+01 Qxc -0.4029148E+01 3,-1 135 3 -1 -0.832838 0.158321 -3.165981 Rho 0.1407854E+00 |GRAD(Rho)| 0.3998473E-13 GRAD(Rho)x -0.9121854E-14 GRAD(Rho)y 0.3504141E-15 GRAD(Rho)z 0.3892875E-13 Laplacian 0.5869327E+00 (-1/4)Del**2(Rho)) -0.1467332E+00 Diamond 0.1115215E+01 Metallicity 0.4473227E+01 Ellipticity 0.8684684E-02 Gb(Abramov) 0.2072172E+00 Vb(Abramov) -0.2677013E+00 Hb(Abramov) -0.6048407E-01 Ex_ueg -0.5409144E-01 Ec_ueg -0.7856282E-02 Delta_ex -0.6220147E-01 Delta_ec 0.1537787E-01 Delta_et -0.2033725E+00 Pxc 0.6885120E+01 Qxc -0.4044870E+01 3,-1 136 3 -1 -0.659793 0.019138 -0.000000 Rho 0.1156250E+00 |GRAD(Rho)| 0.4718911E-16 GRAD(Rho)x 0.2666656E-16 GRAD(Rho)y 0.3873669E-16 GRAD(Rho)z 0.3895569E-17 Laplacian 0.5241822E+00 (-1/4)Del**2(Rho)) -0.1310455E+00 Diamond 0.9047554E+00 Metallicity 0.3607592E+01 Ellipticity 0.9896773E-02 Gb(Abramov) 0.1661568E+00 Vb(Abramov) -0.2012681E+00 Hb(Abramov) -0.3511129E-01 Ex_ueg -0.4160264E-01 Ec_ueg -0.6280917E-02 Delta_ex -0.5466370E-01 Delta_ec 0.1737201E-01 Delta_et -0.2268140E+00 Pxc 0.6623658E+01 Qxc -0.3146653E+01 3,-1 137 3 -1 -3.667535 -0.059164 -0.783150 Rho 0.1356230E+00 |GRAD(Rho)| 0.8045823E-14 GRAD(Rho)x -0.1424140E-14 GRAD(Rho)y -0.7516141E-14 GRAD(Rho)z 0.2492933E-14 Laplacian 0.5226009E+00 (-1/4)Del**2(Rho)) -0.1306502E+00 Diamond 0.9508440E+00 Metallicity 0.4720615E+01 Ellipticity 0.4452531E-01 Gb(Abramov) 0.1898917E+00 Vb(Abramov) -0.2491332E+00 Hb(Abramov) -0.5924149E-01 Ex_ueg -0.5146313E-01 Ec_ueg -0.7529632E-02 Delta_ex -0.5490123E-01 Delta_ec 0.1384549E-01 Delta_et -0.1820972E+00 Pxc 0.6834747E+01 Qxc -0.3965279E+01 3,-1 138 3 -1 -3.667535 -0.059164 0.783150 Rho 0.1356230E+00 |GRAD(Rho)| 0.8101649E-14 GRAD(Rho)x -0.1418109E-14 GRAD(Rho)y -0.7458587E-14 GRAD(Rho)z -0.2827572E-14 Laplacian 0.5226009E+00 (-1/4)Del**2(Rho)) -0.1306502E+00 Diamond 0.9508440E+00 Metallicity 0.4720615E+01 Ellipticity 0.4452531E-01 Gb(Abramov) 0.1898917E+00 Vb(Abramov) -0.2491332E+00 Hb(Abramov) -0.5924149E-01 Ex_ueg -0.5146313E-01 Ec_ueg -0.7529632E-02 Delta_ex -0.5490123E-01 Delta_ec 0.1384549E-01 Delta_et -0.1820972E+00 Pxc 0.6834747E+01 Qxc -0.3965279E+01 3,-1 139 3 -1 -3.881786 0.050486 -2.295052 Rho 0.2146236E+00 |GRAD(Rho)| 0.3862207E-14 GRAD(Rho)x 0.1849974E-14 GRAD(Rho)y 0.2891025E-14 GRAD(Rho)z 0.1770936E-14 Laplacian 0.8077880E+00 (-1/4)Del**2(Rho)) -0.2019470E+00 Diamond 0.2500902E+01 Metallicity 0.6563139E+01 Ellipticity 0.2257322E-01 Gb(Abramov) 0.3555324E+00 Vb(Abramov) -0.5091178E+00 Hb(Abramov) -0.1535854E+00 Ex_ueg -0.9490485E-01 Ec_ueg -0.1270258E-01 Delta_ex -0.9482850E-01 Delta_ec 0.1846798E-01 Delta_et -0.2545724E+00 Pxc 0.7471303E+01 Qxc -0.5134753E+01 3,-1 140 3 -1 -2.539354 3.759783 0.000000 Rho 0.2174773E+00 |GRAD(Rho)| 0.4673581E-14 GRAD(Rho)x -0.2007021E-14 GRAD(Rho)y 0.4220691E-14 GRAD(Rho)z -0.7190288E-18 Laplacian 0.7993428E+00 (-1/4)Del**2(Rho)) -0.1998357E+00 Diamond 0.2520781E+01 Metallicity 0.6780106E+01 Ellipticity 0.5216502E-04 Gb(Abramov) 0.3590417E+00 Vb(Abramov) -0.5182477E+00 Hb(Abramov) -0.1592060E+00 Ex_ueg -0.9659104E-01 Ec_ueg -0.1289609E-01 Delta_ex -0.9419616E-01 Delta_ec 0.1827619E-01 Delta_et -0.2524035E+00 Pxc 0.7489946E+01 Qxc -0.5154037E+01 3,-1 141 3 -1 -0.832838 0.158321 3.165981 Rho 0.1407854E+00 |GRAD(Rho)| 0.1479952E-13 GRAD(Rho)x 0.6355946E-14 GRAD(Rho)y -0.1276533E-14 GRAD(Rho)z 0.1330407E-13 Laplacian 0.5869327E+00 (-1/4)Del**2(Rho)) -0.1467332E+00 Diamond 0.1115215E+01 Metallicity 0.4473227E+01 Ellipticity 0.8684684E-02 Gb(Abramov) 0.2072172E+00 Vb(Abramov) -0.2677013E+00 Hb(Abramov) -0.6048407E-01 Ex_ueg -0.5409144E-01 Ec_ueg -0.7856282E-02 Delta_ex -0.6220147E-01 Delta_ec 0.1537787E-01 Delta_et -0.2033725E+00 Pxc 0.6885120E+01 Qxc -0.4044870E+01 3,-1 142 3 -1 1.267723 3.750761 -2.200154 Rho 0.2170271E+00 |GRAD(Rho)| 0.2133582E-15 GRAD(Rho)x -0.3821813E-17 GRAD(Rho)y 0.1853986E-15 GRAD(Rho)z -0.1055200E-15 Laplacian 0.8013610E+00 (-1/4)Del**2(Rho)) -0.2003402E+00 Diamond 0.2519939E+01 Metallicity 0.6739716E+01 Ellipticity 0.9211485E-03 Gb(Abramov) 0.3585995E+00 Vb(Abramov) -0.5168588E+00 Hb(Abramov) -0.1582593E+00 Ex_ueg -0.9632455E-01 Ec_ueg -0.1286554E-01 Delta_ex -0.9437795E-01 Delta_ec 0.1832311E-01 Delta_et -0.2529806E+00 Pxc 0.7487022E+01 Qxc -0.5150761E+01 3,-1 143 3 -1 1.267723 3.750761 2.200154 Rho 0.2170271E+00 |GRAD(Rho)| 0.8576697E-15 GRAD(Rho)x 0.1237752E-15 GRAD(Rho)y 0.8482798E-15 GRAD(Rho)z 0.2642743E-16 Laplacian 0.8013610E+00 (-1/4)Del**2(Rho)) -0.2003402E+00 Diamond 0.2519939E+01 Metallicity 0.6739716E+01 Ellipticity 0.9211485E-03 Gb(Abramov) 0.3585995E+00 Vb(Abramov) -0.5168588E+00 Hb(Abramov) -0.1582593E+00 Ex_ueg -0.9632455E-01 Ec_ueg -0.1286554E-01 Delta_ex -0.9437795E-01 Delta_ec 0.1832311E-01 Delta_et -0.2529806E+00 Pxc 0.7487022E+01 Qxc -0.5150761E+01 3,-1 144 3 -1 -3.881786 0.050486 2.295052 Rho 0.2146236E+00 |GRAD(Rho)| 0.1636066E-15 GRAD(Rho)x -0.7269576E-16 GRAD(Rho)y 0.6448292E-16 GRAD(Rho)z 0.1316221E-15 Laplacian 0.8077880E+00 (-1/4)Del**2(Rho)) -0.2019470E+00 Diamond 0.2500902E+01 Metallicity 0.6563139E+01 Ellipticity 0.2257322E-01 Gb(Abramov) 0.3555324E+00 Vb(Abramov) -0.5091178E+00 Hb(Abramov) -0.1535854E+00 Ex_ueg -0.9490485E-01 Ec_ueg -0.1270258E-01 Delta_ex -0.9482850E-01 Delta_ec 0.1846798E-01 Delta_et -0.2545724E+00 Pxc 0.7471303E+01 Qxc -0.5134753E+01 3,-1 145 3 -1 0.000480 -0.912493 0.000000 Rho 0.1693599E+00 |GRAD(Rho)| 0.2342093E-12 GRAD(Rho)x -0.2012869E-12 GRAD(Rho)y 0.1197396E-12 GRAD(Rho)z -0.3642911E-18 Laplacian 0.1078141E+01 (-1/4)Del**2(Rho)) -0.2695354E+00 Diamond 0.2929523E+01 Metallicity 0.3313509E+01 Ellipticity 0.9147666E-03 Gb(Abramov) 0.3285416E+00 Vb(Abramov) -0.3875478E+00 Hb(Abramov) -0.5900621E-01 Ex_ueg -0.6920418E-01 Ec_ueg -0.9694133E-02 Delta_ex -0.1227216E+00 Delta_ec 0.3260490E-01 Delta_et -0.4575165E+00 Pxc 0.7138770E+01 Qxc -0.3763902E+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 62 63 64 54 141 130 96 63 64 117 51 111 135 58 91 57 85 107 108 124 125 140 68 83 114 106 78 142 75 133 127 132 100 139 118 122 119 137 48 121 123 120 138 47 144 99 134 128 76 102 143 81 82 112 116 105 80 61 84 79 145 60 136 131 104 87 86 1 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 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 18 21 22 25 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 21 28 36 36 36 20 28 24 27 2.303997 1.937039 1.771646 2.143707 1.970603 1.787377 1.778628 2.303997 1.771646 1.937039 1.970603 2.143707 1.787377 2.528499 1.943425 1.943425 1.882134 1.882134 1.780927 2.391656 1.940134 1.763370 2.180357 1.966578 1.781627 2.501094 1.949286 1.962657 1.868031 1.879112 1.786091 2.326346 1.772333 1.937186 1.965983 2.139432 2.326346 1.772333 1.937186 1.965983 2.139432 1.786091 2.501094 1.949286 1.962657 1.868031 1.879112 1.781627 2.391656 1.940134 1.763370 1.778628 2.180357 1.966578 1.724621 3.333080 3.333080 1.567405 1.724621 1.729831 3.229821 3.201840 3.247007 3.247007 2.304623 1.937356 1.771678 2.144097 1.971000 1.787392 1.778645 2.304622 1.771674 1.937357 1.971002 2.144097 1.787394 2.528909 1.943882 1.943836 1.882492 1.882492 1.780931 2.392460 1.940675 1.763443 2.180871 1.967210 1.781631 2.501604 1.949698 1.963071 1.868337 1.879471 1.786105 2.326963 1.772364 1.937547 1.966404 2.139790 2.326964 1.772365 1.937548 1.966403 2.139789 1.786104 2.501603 1.949698 1.963069 1.868343 1.879473 1.781630 2.392461 1.940674 1.763443 1.778645 2.180873 1.967210 1.724677 3.373267 3.373268 1.567406 1.724678 1.729874 3.230543 3.215459 3.247889 3.247889 27 23 25 28 23 23 20 27 22 23 23 28 21 30 25 23 23 23 21 27 25 21 25 27 21 29 23 23 22 25 21 27 23 24 23 25 27 22 26 23 25 21 29 23 23 25 29 21 27 25 21 20 25 26 21 37 37 21 21 22 35 35 35 35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W Mo W W 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 Si O O O O O O O O 2.3243 -0.8450 2.3243 2.3545 2.1558 2.3477 2.3324 -0.9250 -0.9204 2.3324 2.3477 2.1558 -1.1456 -1.0242 -1.1456 -1.1548 -0.8603 -0.9416 -0.8603 -0.9829 -0.7816 -0.9835 -0.8581 -0.9927 -0.9927 -0.8581 -0.9835 -0.7816 -0.9806 -0.8450 -0.9806 -1.0259 -1.0058 -0.9891 -1.0078 1.8118 -0.9204 -1.0078 -0.9891 -1.0058 -0.9206 -0.9250 -0.9206 -0.9253 2.1432 1.9527 2.1432 2.1178 2.0066 2.1186 2.1374 1.9426 1.9432 2.1374 2.1186 2.0066 1.9070 1.8920 1.9070 1.9054 1.9487 1.9350 1.9487 1.9263 1.9611 1.9259 1.9490 1.9270 1.9270 1.9490 1.9259 1.9611 1.9353 1.9527 1.9353 1.9326 1.9345 1.9351 1.9334 2.3973 1.9432 1.9334 1.9351 1.9345 1.9432 1.9426 1.9432 1.9428 6.1130 4.8665 6.1130 6.1068 6.1233 6.1090 6.1110 4.9536 4.9490 6.1110 6.1090 6.1233 5.2130 5.1100 5.2130 5.2233 4.8816 4.9812 4.8816 5.0284 4.7923 5.0296 4.8789 5.0366 5.0366 4.8789 5.0296 4.7923 5.0183 4.8665 5.0183 5.0625 5.0431 5.0254 5.0465 7.2217 4.9490 5.0465 5.0254 5.0431 4.9493 4.9536 4.9493 4.9536 3.3898 0.0258 3.3898 3.3904 3.7143 3.3943 3.3896 0.0288 0.0282 3.3896 3.3943 3.7143 0.0257 0.0222 0.0257 0.0262 0.0300 0.0254 0.0300 0.0283 0.0281 0.0280 0.0302 0.0291 0.0291 0.0302 0.0280 0.0281 0.0270 0.0258 0.0270 0.0309 0.0282 0.0286 0.0280 0.5691 0.0282 0.0280 0.0286 0.0282 0.0281 0.0288 0.0281 0.0288 14.0297 0.0000 14.0297 14.0304 0.0000 14.0304 14.0297 0.0000 0.0000 14.0297 14.0304 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 W Mo W W 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 Si O O O O O O O O 2.482027 -1.134690 2.482027 2.485925 3.146072 2.487437 2.480762 -0.995665 -0.990054 2.480762 2.487437 3.146072 -1.098213 -1.094504 -1.098213 -1.056265 -0.937691 -1.238819 -0.937691 -1.014924 -1.078038 -1.017650 -0.934767 -1.005447 -1.005447 -0.934767 -1.017650 -1.078038 -1.102758 -1.134690 -1.102758 -1.028338 -1.037663 -1.137211 -1.040291 1.749740 -0.990054 -1.040291 -1.137211 -1.037663 -0.989714 -0.995665 -0.989714 -0.995706 1.950738 -0.970276 1.950738 1.904891 2.354929 1.908335 1.947383 -0.935771 -0.934852 1.947383 1.908335 2.354929 -0.739359 -1.064538 -0.739359 -0.674240 -0.854919 -0.922662 -0.854919 -0.743716 -0.890150 -0.749142 -0.851314 -0.715260 -0.715260 -0.851314 -0.749142 -0.890150 -0.956641 -0.970276 -0.956641 -0.851596 -0.894832 -0.932253 -0.897370 1.473893 -0.934852 -0.897370 -0.932253 -0.894832 -0.930811 -0.935771 -0.930811 -0.938900 2.043613 -0.951949 2.043613 2.010669 2.452013 2.017963 2.042906 -0.901557 -0.908490 2.042906 2.017963 2.452013 -0.807605 -1.024627 -0.807605 -0.767960 -0.854795 -1.012247 -0.854795 -0.852283 -0.892003 -0.851014 -0.852886 -0.813926 -0.813926 -0.852886 -0.851014 -0.892003 -0.967645 -0.951949 -0.967645 -0.910041 -0.913893 -1.000985 -0.915701 1.415675 -0.908490 -0.915701 -1.000985 -0.913893 -0.901757 -0.901557 -0.901757 -0.903764 3.11198084 -31.29285589 -0.00000000 31.44721378 -42.10389934 -3.04861617 0.00000000 90.28850001 -0.00000000 -48.18460067 -297.7030 346.6980 37.8569 -361.9549 -125.7485 -400.8516 Apr27-2024 00:19:52 Nodes: 1 Procs: 1 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 0 Apr27-2024 00:19:53 Nodes: 1 Procs: 1 Apr27-2024 00:19:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr27-2024 00:19:55 Nodes: 1 Procs: 1 Apr27-2024 00:19:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr27-2024 00:19:58 Nodes: 1 Procs: 28 *** (NO TITLE) *** -10 -14.27043559 -14.57793416 -14.59436573 -14.70472035 -14.71563671 -14.72206119 -14.72458697 -14.72677525 -14.72726196 -14.72826988 -14.72890929 -14.72970995 -14.73036633 -14.73073264 -14.73077567 -14.73091358 -14.73099656 -14.73102597 GEOMETRY CONVERGED