ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 21:03:17 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 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 Mar27-2024 21:03:17 Nodes: 1 Procs: 1 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 21:03:18 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 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 Mar27-2024 21:03:17 Nodes: 1 Procs: 1 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 0 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 Mar27-2024 21:03:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 21:03:20 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.48 0.00 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar27-2024 21:03:17 Nodes: 1 Procs: 1 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 0 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 Mar27-2024 21:03:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 21:03:21 Phosphorus (TZP, 1s frozen) 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 1.42 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 Mar27-2024 21:03:17 Nodes: 1 Procs: 1 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 0 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 Mar27-2024 21:03:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 21:03:21 Nodes: 1 Procs: 1 Mar27-2024 21:03:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 21:03:24 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2005.7151609999978 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2.551597 0.518940 Rho 0.4361416E+07 3,-3 5 3 -3 -3.264321 -0.733989 -0.347370 Rho 0.4361414E+07 3,-3 6 3 -3 0.855243 -1.988561 2.975762 Rho 0.4361414E+07 3,-3 7 3 -3 3.529153 1.034748 0.504340 Rho 0.4361416E+07 3,-3 8 3 -3 3.646184 -3.578123 -0.254666 Rho 0.3193466E+03 3,-3 9 3 -3 1.762617 2.327272 4.521828 Rho 0.3193568E+03 3,-3 10 3 -3 -3.653736 3.968600 0.335915 Rho 0.3193823E+03 3,-3 11 3 -3 0.414780 -1.415038 0.553344 Rho 0.3187992E+03 3,-3 12 3 -3 0.036977 -0.001905 -1.586026 Rho 0.3190501E+03 3,-3 13 3 -3 1.005192 1.054688 0.574412 Rho 0.3188084E+03 3,-3 14 3 -3 -1.430412 0.334398 0.524629 Rho 0.3188037E+03 3,-3 15 3 -3 -2.929955 -0.775390 -2.050168 Rho 0.3193767E+03 3,-3 16 3 -3 3.166659 -0.744414 0.083035 Rho 0.3187731E+03 3,-3 17 3 -3 1.147654 -2.700776 4.526366 Rho 0.3193661E+03 3,-3 18 3 -3 1.506497 -0.270714 3.183928 Rho 0.3188898E+03 3,-3 19 3 -3 -2.905053 0.364463 4.544215 Rho 0.3195037E+03 3,-3 20 3 -3 -0.981639 -1.185866 3.206560 Rho 0.3189731E+03 3,-3 21 3 -3 0.764983 2.910932 -2.008851 Rho 0.3195304E+03 3,-3 22 3 -3 -2.213145 -2.359532 0.074495 Rho 0.3187773E+03 3,-3 23 3 -3 -0.966517 3.131766 0.102042 Rho 0.3188369E+03 3,-3 24 3 -3 1.288001 4.930024 -0.273876 Rho 0.3195021E+03 3,-3 25 3 -3 -0.526056 1.441683 3.186749 Rho 0.3189334E+03 3,-3 26 3 -3 2.137371 -2.162712 -2.016072 Rho 0.3193718E+03 3,-3 27 3 -3 2.148416 -2.701496 1.910807 Rho 0.3190765E+03 3,-3 28 3 -3 5.244220 1.156036 0.334330 Rho 0.3193857E+03 3,-3 29 3 -3 3.241974 1.379303 2.259036 Rho 0.3190583E+03 3,-3 30 3 -3 -3.668630 1.242874 -0.359280 Rho 0.3189515E+03 3,-3 31 3 -3 -0.435869 -3.495161 2.262779 Rho 0.3190603E+03 3,-3 32 3 -3 2.913460 2.534277 -0.378575 Rho 0.3190149E+03 3,-3 33 3 -3 -3.404428 -0.496764 1.928443 Rho 0.3192149E+03 3,-3 34 3 -3 -4.889259 -1.346882 -0.251010 Rho 0.3193468E+03 3,-3 35 3 -3 -2.830399 2.141719 2.267036 Rho 0.3191075E+03 3,-3 36 3 -3 0.765798 -3.805815 -0.344656 Rho 0.3189640E+03 3,-3 37 3 -3 1.264532 3.215938 1.919586 Rho 0.3191015E+03 3,-3 38 3 -3 -1.621560 -5.109735 0.325006 Rho 0.3193900E+03 3,-3 39 3 -3 0.979483 3.230599 -0.324161 Rho 0.1240644E+06 3,-3 40 3 -3 -2.149110 0.238878 3.001568 Rho 0.1240647E+06 3,-3 41 3 -3 0.007070 -0.002379 -0.098664 Rho 0.2439631E+04 3,-3 42 3 +1 1.680609 -0.394616 0.225415 Rho 0.1034666E-01 |GRAD(Rho)| 0.1729113E-13 GRAD(Rho)x 0.9025224E-14 GRAD(Rho)y -0.1432284E-13 GRAD(Rho)z -0.3519239E-14 Laplacian 0.4479771E-01 (-1/4)Del**2(Rho)) -0.1119943E-01 Diamond 0.1600068E-02 Metallicity 0.7557142E+00 Ellipticity -0.1436803E+01 Gb(Abramov) 0.8876879E-02 Vb(Abramov) -0.6554331E-02 Hb(Abramov) 0.2322548E-02 Ex_ueg -0.1665144E-02 Ec_ueg -0.3837932E-03 Delta_ex -0.2165554E-02 Delta_ec 0.6662910E-03 Delta_et -0.4747070E-02 Pxc 0.4338650E+01 Qxc -0.3250162E+01 3,+1 43 3 +1 -2.493399 -0.170678 1.033682 Rho 0.2605011E-01 |GRAD(Rho)| 0.1539766E-13 GRAD(Rho)x -0.7916654E-14 GRAD(Rho)y -0.5454677E-14 GRAD(Rho)z -0.1202752E-13 Laplacian 0.1041704E+00 (-1/4)Del**2(Rho)) -0.2604260E-01 Diamond 0.1511718E-01 Metallicity 0.1514322E+01 Ellipticity -0.4684383E+01 Gb(Abramov) 0.2393454E-01 Vb(Abramov) -0.2182649E-01 Hb(Abramov) 0.2108055E-02 Ex_ueg -0.5703364E-02 Ec_ueg -0.1141730E-02 Delta_ex -0.6622357E-02 Delta_ec 0.1895943E-02 Delta_et -0.1687863E-01 Pxc 0.4995372E+01 Qxc -0.3492909E+01 3,+1 44 3 -1 -3.457236 0.312571 -0.337500 Rho 0.1168776E+00 |GRAD(Rho)| 0.9696774E-13 GRAD(Rho)x 0.1033222E-13 GRAD(Rho)y -0.9611218E-13 GRAD(Rho)z -0.7644453E-14 Laplacian 0.4593661E+00 (-1/4)Del**2(Rho)) -0.1148415E+00 Diamond 0.7042886E+00 Metallicity 0.4191214E+01 Ellipticity 0.2348545E-01 Gb(Abramov) 0.1567819E+00 Vb(Abramov) -0.1987223E+00 Hb(Abramov) -0.4194039E-01 Ex_ueg -0.4220464E-01 Ec_ueg -0.6358323E-02 Delta_ex -0.4664638E-01 Delta_ec 0.1273501E-01 Delta_et -0.1634961E+00 Pxc 0.6637700E+01 Qxc -0.3662845E+01 3,-1 45 3 -1 -1.778904 0.278786 1.726585 Rho 0.2988262E-01 |GRAD(Rho)| 0.2055071E-15 GRAD(Rho)x 0.3325626E-16 GRAD(Rho)y 0.4217883E-17 GRAD(Rho)z -0.2027545E-15 Laplacian 0.1178660E+00 (-1/4)Del**2(Rho)) -0.2946650E-01 Diamond 0.2893719E-01 Metallicity 0.1682373E+01 Ellipticity 0.2532594E+00 Gb(Abramov) 0.2790661E-01 Vb(Abramov) -0.2634672E-01 Hb(Abramov) 0.1559891E-02 Ex_ueg -0.6848728E-02 Ec_ueg -0.1337554E-02 Delta_ex -0.8480424E-02 Delta_ec 0.3410500E-02 Delta_et -0.3129594E-01 Pxc 0.5120337E+01 Qxc -0.2486564E+01 3,-1 46 3 +1 -0.506237 1.661994 0.229745 Rho 0.9834055E-02 |GRAD(Rho)| 0.9969677E-17 GRAD(Rho)x -0.7539440E-17 GRAD(Rho)y -0.6517071E-17 GRAD(Rho)z 0.2812149E-18 Laplacian 0.4226207E-01 (-1/4)Del**2(Rho)) -0.1056552E-01 Diamond 0.1421607E-02 Metallicity 0.7360096E+00 Ellipticity -0.1435963E+01 Gb(Abramov) 0.8339732E-02 Vb(Abramov) -0.6113947E-02 Hb(Abramov) 0.2225785E-02 Ex_ueg -0.1556068E-02 Ec_ueg -0.3605280E-03 Delta_ex -0.2021735E-02 Delta_ec 0.6374884E-03 Delta_et -0.4476146E-02 Pxc 0.4316081E+01 Qxc -0.3171407E+01 3,+1 47 3 +1 -0.567517 2.215899 1.578457 Rho 0.3833535E-02 |GRAD(Rho)| 0.5281703E-17 GRAD(Rho)x 0.1630750E-17 GRAD(Rho)y -0.6395099E-18 GRAD(Rho)z -0.4982777E-17 Laplacian 0.1551777E-01 (-1/4)Del**2(Rho)) -0.3879443E-02 Diamond 0.2095287E-03 Metallicity 0.4169809E+00 Ellipticity -0.1424612E+01 Gb(Abramov) 0.2855904E-02 Vb(Abramov) -0.1832365E-02 Hb(Abramov) 0.1023539E-02 Ex_ueg -0.4431162E-03 Ec_ueg -0.9706567E-04 Delta_ex -0.6758549E-03 Delta_ec 0.3852857E-03 Delta_et -0.1974213E-02 Pxc 0.4565117E+01 Qxc -0.1754166E+01 3,+1 48 3 +3 -0.558865 1.981776 1.451752 Rho 0.3791342E-02 |GRAD(Rho)| 0.2282922E-14 GRAD(Rho)x 0.2313086E-15 GRAD(Rho)y -0.1857005E-14 GRAD(Rho)z -0.1307579E-14 Laplacian 0.1540899E-01 (-1/4)Del**2(Rho)) -0.3852247E-02 Diamond 0.1459044E-03 Metallicity 0.4122501E+00 Ellipticity -0.5916354E+00 Gb(Abramov) 0.2832846E-02 Vb(Abramov) -0.1813445E-02 Hb(Abramov) 0.1019401E-02 Ex_ueg -0.4366255E-03 Ec_ueg -0.9527599E-04 Delta_ex -0.5902829E-03 Delta_ec 0.2409224E-03 Delta_et -0.1304667E-02 Pxc 0.4582744E+01 Qxc -0.2450096E+01 3,+3 49 3 -1 -0.040458 3.165883 -0.095784 Rho 0.1125529E+00 |GRAD(Rho)| 0.8457127E-13 GRAD(Rho)x 0.2645963E-13 GRAD(Rho)y -0.3297186E-13 GRAD(Rho)z -0.7324646E-13 Laplacian 0.4798491E+00 (-1/4)Del**2(Rho)) -0.1199623E+00 Diamond 0.6976184E+00 Metallicity 0.3767929E+01 Ellipticity 0.2737381E-01 Gb(Abramov) 0.1553098E+00 Vb(Abramov) -0.1906572E+00 Hb(Abramov) -0.3534747E-01 Ex_ueg -0.4013536E-01 Ec_ueg -0.6091541E-02 Delta_ex -0.4821615E-01 Delta_ec 0.1327546E-01 Delta_et -0.1690400E+00 Pxc 0.6588704E+01 Qxc -0.3631975E+01 3,-1 50 3 +1 -0.331525 0.921033 1.633444 Rho 0.7384990E-02 |GRAD(Rho)| 0.1394007E-13 GRAD(Rho)x -0.1069317E-13 GRAD(Rho)y -0.3910148E-14 GRAD(Rho)z 0.8043154E-14 Laplacian 0.3030788E-01 (-1/4)Del**2(Rho)) -0.7576971E-02 Diamond 0.6900046E-03 Metallicity 0.6367574E+00 Ellipticity -0.1382489E+01 Gb(Abramov) 0.5855430E-02 Vb(Abramov) -0.4133888E-02 Hb(Abramov) 0.1721542E-02 Ex_ueg -0.1062148E-02 Ec_ueg -0.2509496E-03 Delta_ex -0.1349586E-02 Delta_ec 0.4568577E-03 Delta_et -0.2976370E-02 Pxc 0.4232514E+01 Qxc -0.2954062E+01 3,+1 51 3 +1 -0.009006 -0.002988 3.147393 Rho 0.1152961E-01 |GRAD(Rho)| 0.5462741E-12 GRAD(Rho)x 0.5408921E-12 GRAD(Rho)y -0.6843518E-13 GRAD(Rho)z 0.3417217E-13 Laplacian 0.5608606E-01 (-1/4)Del**2(Rho)) -0.1402152E-01 Diamond 0.2111981E-02 Metallicity 0.7229629E+00 Ellipticity -0.1252801E+01 Gb(Abramov) 0.1103718E-01 Vb(Abramov) -0.8052850E-02 Hb(Abramov) 0.2984333E-02 Ex_ueg -0.1923703E-02 Ec_ueg -0.4378980E-03 Delta_ex -0.2723269E-02 Delta_ec 0.7195584E-03 Delta_et -0.5349495E-02 Pxc 0.4393038E+01 Qxc -0.3784640E+01 3,+1 52 3 -1 0.410714 1.485480 -1.614608 Rho 0.8309626E-02 |GRAD(Rho)| 0.3146816E-17 GRAD(Rho)x -0.4878910E-18 GRAD(Rho)y 0.2226003E-17 GRAD(Rho)z -0.2170098E-17 Laplacian 0.3209460E-01 (-1/4)Del**2(Rho)) -0.8023650E-02 Diamond 0.1802905E-02 Metallicity 0.7319538E+00 Ellipticity 0.6737120E+00 Gb(Abramov) 0.6327923E-02 Vb(Abramov) -0.4632197E-02 Hb(Abramov) 0.1695726E-02 Ex_ueg -0.1243065E-02 Ec_ueg -0.2920068E-03 Delta_ex -0.1917344E-02 Delta_ec 0.1279717E-02 Delta_et -0.7990090E-02 Pxc 0.4256972E+01 Qxc -0.1498257E+01 3,-1 53 3 +1 0.472819 1.531671 -1.172160 Rho 0.7793571E-02 |GRAD(Rho)| 0.8802074E-17 GRAD(Rho)x -0.8854292E-18 GRAD(Rho)y -0.8192665E-17 GRAD(Rho)z -0.3093989E-17 Laplacian 0.2929391E-01 (-1/4)Del**2(Rho)) -0.7323476E-02 Diamond 0.8975017E-03 Metallicity 0.7206593E+00 Ellipticity -0.1975337E+01 Gb(Abramov) 0.5761940E-02 Vb(Abramov) -0.4200403E-02 Hb(Abramov) 0.1561537E-02 Ex_ueg -0.1141214E-02 Ec_ueg -0.2690440E-03 Delta_ex -0.1414356E-02 Delta_ec 0.6066339E-03 Delta_et -0.3879896E-02 Pxc 0.4241737E+01 Qxc -0.2331482E+01 3,+1 54 3 -1 0.972173 2.102399 0.125534 Rho 0.5121295E-01 |GRAD(Rho)| 0.9718235E-16 GRAD(Rho)x 0.7060413E-17 GRAD(Rho)y -0.8425267E-16 GRAD(Rho)z 0.4791708E-16 Laplacian 0.1949094E+00 (-1/4)Del**2(Rho)) -0.4872734E-01 Diamond 0.1034490E+00 Metallicity 0.2496971E+01 Ellipticity 0.2072163E-01 Gb(Abramov) 0.5276335E-01 Vb(Abramov) -0.5679936E-01 Hb(Abramov) -0.4036010E-02 Ex_ueg -0.1404618E-01 Ec_ueg -0.2482030E-02 Delta_ex -0.1619793E-01 Delta_ec 0.5908701E-02 Delta_et -0.6272770E-01 Pxc 0.5659148E+01 Qxc -0.2741369E+01 3,-1 55 3 -1 0.865494 3.057237 -1.224611 Rho 0.2325120E+00 |GRAD(Rho)| 0.4200739E-13 GRAD(Rho)x -0.8213468E-14 GRAD(Rho)y -0.3620544E-13 GRAD(Rho)z -0.1965518E-13 Laplacian 0.8836154E+00 (-1/4)Del**2(Rho)) -0.2209038E+00 Diamond 0.2981403E+01 Metallicity 0.6856337E+01 Ellipticity 0.1970728E-01 Gb(Abramov) 0.3997011E+00 Vb(Abramov) -0.5784983E+00 Hb(Abramov) -0.1787972E+00 Ex_ueg -0.1055955E+00 Ec_ueg -0.1392302E-01 Delta_ex -0.1057317E+00 Delta_ec 0.1943778E-01 Delta_et -0.2677971E+00 Pxc 0.7584238E+01 Qxc -0.5439496E+01 3,-1 56 3 -1 1.396927 0.671132 3.070993 Rho 0.1121253E+00 |GRAD(Rho)| 0.3955478E-14 GRAD(Rho)x -0.7894686E-16 GRAD(Rho)y 0.3954587E-14 GRAD(Rho)z -0.2855517E-16 Laplacian 0.4748804E+00 (-1/4)Del**2(Rho)) -0.1187201E+00 Diamond 0.6856206E+00 Metallicity 0.3783279E+01 Ellipticity 0.3260425E-01 Gb(Abramov) 0.1540053E+00 Vb(Abramov) -0.1892905E+00 Hb(Abramov) -0.3528518E-01 Ex_ueg -0.3993220E-01 Ec_ueg -0.6065240E-02 Delta_ex -0.4765038E-01 Delta_ec 0.1310692E-01 Delta_et -0.1667138E+00 Pxc 0.6583780E+01 Qxc -0.3635513E+01 3,-1 57 3 +1 2.008594 1.249756 1.490051 Rho 0.2027969E-01 |GRAD(Rho)| 0.8381976E-16 GRAD(Rho)x 0.6291571E-16 GRAD(Rho)y 0.1425648E-16 GRAD(Rho)z 0.5351746E-16 Laplacian 0.7122531E-01 (-1/4)Del**2(Rho)) -0.1780633E-01 Diamond 0.5993343E-02 Metallicity 0.1459086E+01 Ellipticity -0.2359161E+01 Gb(Abramov) 0.1620104E-01 Vb(Abramov) -0.1459576E-01 Hb(Abramov) 0.1605282E-02 Ex_ueg -0.4084448E-02 Ec_ueg -0.8541242E-03 Delta_ex -0.4048205E-02 Delta_ec 0.9542614E-03 Delta_et -0.8089436E-02 Pxc 0.4782031E+01 Qxc -0.4242239E+01 3,+1 58 3 -1 2.224602 1.028295 0.521250 Rho 0.3585896E-01 |GRAD(Rho)| 0.6925279E-14 GRAD(Rho)x 0.3203088E-14 GRAD(Rho)y 0.5190385E-14 GRAD(Rho)z -0.3280185E-14 Laplacian 0.1343413E+00 (-1/4)Del**2(Rho)) -0.3358533E-01 Diamond 0.4118192E-01 Metallicity 0.2000167E+01 Ellipticity 0.8576409E-01 Gb(Abramov) 0.3358626E-01 Vb(Abramov) -0.3358720E-01 Hb(Abramov) -0.9365528E-06 Ex_ueg -0.8733371E-02 Ec_ueg -0.1649594E-02 Delta_ex -0.1003570E-01 Delta_ec 0.3753415E-02 Delta_et -0.3620045E-01 Pxc 0.5294256E+01 Qxc -0.2673751E+01 3,-1 59 3 -1 1.128701 1.369124 1.733656 Rho 0.3738440E-01 |GRAD(Rho)| 0.9826052E-16 GRAD(Rho)x -0.1857662E-16 GRAD(Rho)y -0.6430785E-16 GRAD(Rho)z -0.7193427E-16 Laplacian 0.1423978E+00 (-1/4)Del**2(Rho)) -0.3559944E-01 Diamond 0.4662901E-01 Metallicity 0.2022681E+01 Ellipticity 0.1248258E+00 Gb(Abramov) 0.3573401E-01 Vb(Abramov) -0.3586858E-01 Hb(Abramov) -0.1345714E-03 Ex_ueg -0.9232209E-02 Ec_ueg -0.1730427E-02 Delta_ex -0.1077605E-01 Delta_ec 0.4026286E-02 Delta_et -0.3927239E-01 Pxc 0.5335219E+01 Qxc -0.2676425E+01 3,-1 60 3 +1 0.951580 -0.230801 1.635845 Rho 0.7655266E-02 |GRAD(Rho)| 0.1486911E-14 GRAD(Rho)x -0.1368805E-15 GRAD(Rho)y 0.8714682E-15 GRAD(Rho)z -0.1196959E-14 Laplacian 0.3164310E-01 (-1/4)Del**2(Rho)) -0.7910775E-02 Diamond 0.7420307E-03 Metallicity 0.6475420E+00 Ellipticity -0.1369386E+01 Gb(Abramov) 0.6127610E-02 Vb(Abramov) -0.4344445E-02 Hb(Abramov) 0.1783165E-02 Ex_ueg -0.1114291E-02 Ec_ueg -0.2629104E-03 Delta_ex -0.1414003E-02 Delta_ec 0.4634193E-03 Delta_et -0.3058497E-02 Pxc 0.4238293E+01 Qxc -0.3051240E+01 3,+1 61 3 +1 1.886045 1.847000 0.091687 Rho 0.2678159E-01 |GRAD(Rho)| 0.3114954E-15 GRAD(Rho)x 0.8814406E-16 GRAD(Rho)y 0.2855117E-15 GRAD(Rho)z -0.8799480E-16 Laplacian 0.1073249E+00 (-1/4)Del**2(Rho)) -0.2683122E-01 Diamond 0.1680368E-01 Metallicity 0.1539241E+01 Ellipticity -0.8155845E+01 Gb(Abramov) 0.2477076E-01 Vb(Abramov) -0.2271031E-01 Hb(Abramov) 0.2060455E-02 Ex_ueg -0.5917888E-02 Ec_ueg -0.1178826E-02 Delta_ex -0.6935017E-02 Delta_ec 0.2063767E-02 Delta_et -0.1848082E-01 Pxc 0.5020155E+01 Qxc -0.3360369E+01 3,+1 62 3 +1 2.164238 -0.609249 1.557586 Rho 0.3846727E-02 |GRAD(Rho)| 0.8928969E-11 GRAD(Rho)x -0.3252228E-11 GRAD(Rho)y 0.1633775E-11 GRAD(Rho)z 0.8153544E-11 Laplacian 0.1572932E-01 (-1/4)Del**2(Rho)) -0.3932331E-02 Diamond 0.2044947E-03 Metallicity 0.4137348E+00 Ellipticity -0.1280073E+01 Gb(Abramov) 0.2892711E-02 Vb(Abramov) -0.1853091E-02 Hb(Abramov) 0.1039620E-02 Ex_ueg -0.4451505E-03 Ec_ueg -0.9762543E-04 Delta_ex -0.6738541E-03 Delta_ec 0.3696706E-03 Delta_et -0.1907040E-02 Pxc 0.4559780E+01 Qxc -0.1822850E+01 3,+1 63 3 -1 2.301988 1.536696 2.572627 Rho 0.9249492E-01 |GRAD(Rho)| 0.5481699E-14 GRAD(Rho)x -0.4771167E-14 GRAD(Rho)y 0.1199521E-14 GRAD(Rho)z 0.2417878E-14 Laplacian 0.3720027E+00 (-1/4)Del**2(Rho)) -0.9300068E-01 Diamond 0.4236437E+00 Metallicity 0.3504264E+01 Ellipticity 0.2356932E-01 Gb(Abramov) 0.1163169E+00 Vb(Abramov) -0.1396332E+00 Hb(Abramov) -0.2331626E-01 Ex_ueg -0.3089410E-01 Ec_ueg -0.4872709E-02 Delta_ex -0.3565206E-01 Delta_ec 0.1063801E-01 Delta_et -0.1301593E+00 Pxc 0.6340231E+01 Qxc -0.3351385E+01 3,-1 64 3 +1 1.105080 -1.167439 -1.211981 Rho 0.8010406E-02 |GRAD(Rho)| 0.1641052E-14 GRAD(Rho)x -0.2660092E-15 GRAD(Rho)y -0.3899823E-15 GRAD(Rho)z 0.1571688E-14 Laplacian 0.2987543E-01 (-1/4)Del**2(Rho)) -0.7468856E-02 Diamond 0.9818083E-03 Metallicity 0.7397017E+00 Ellipticity -0.2195122E+01 Gb(Abramov) 0.5900025E-02 Vb(Abramov) -0.4331194E-02 Hb(Abramov) 0.1568831E-02 Ex_ueg -0.1183744E-02 Ec_ueg -0.2786778E-03 Delta_ex -0.1467405E-02 Delta_ec 0.6468198E-03 Delta_et -0.4153012E-02 Pxc 0.4247716E+01 Qxc -0.2268645E+01 3,+1 65 3 -1 3.029235 -3.073946 -0.280319 Rho 0.2436832E+00 |GRAD(Rho)| 0.1433521E-12 GRAD(Rho)x -0.1108543E-12 GRAD(Rho)y 0.9072512E-13 GRAD(Rho)z -0.5486697E-14 Laplacian 0.8969676E+00 (-1/4)Del**2(Rho)) -0.2242419E+00 Diamond 0.3219164E+01 Metallicity 0.7303746E+01 Ellipticity 0.2787854E-01 Gb(Abramov) 0.4224622E+00 Vb(Abramov) -0.6206826E+00 Hb(Abramov) -0.1982204E+00 Ex_ueg -0.1124137E+00 Ec_ueg -0.1469409E-01 Delta_ex -0.1087424E+00 Delta_ec 0.1961484E-01 Delta_et -0.2713352E+00 Pxc 0.7650263E+01 Qxc -0.5543887E+01 3,-1 66 3 -1 1.103862 -1.107348 -1.592280 Rho 0.8331613E-02 |GRAD(Rho)| 0.7923436E-12 GRAD(Rho)x -0.3967206E-12 GRAD(Rho)y 0.3898032E-12 GRAD(Rho)z 0.5643356E-12 Laplacian 0.3180193E-01 (-1/4)Del**2(Rho)) -0.7950482E-02 Diamond 0.1723990E-02 Metallicity 0.7419505E+00 Ellipticity 0.9022936E+00 Gb(Abramov) 0.6283465E-02 Vb(Abramov) -0.4616448E-02 Hb(Abramov) 0.1667017E-02 Ex_ueg -0.1247452E-02 Ec_ueg -0.2929878E-03 Delta_ex -0.1868462E-02 Delta_ec 0.1210274E-02 Delta_et -0.7579320E-02 Pxc 0.4257693E+01 Qxc -0.1543834E+01 3,-1 67 3 +1 1.415879 -2.085301 0.995113 Rho 0.2701835E-01 |GRAD(Rho)| 0.4027180E-14 GRAD(Rho)x 0.1299410E-14 GRAD(Rho)y 0.2535735E-14 GRAD(Rho)z 0.2846008E-14 Laplacian 0.1055971E+00 (-1/4)Del**2(Rho)) -0.2639928E-01 Diamond 0.1462632E-01 Metallicity 0.1587544E+01 Ellipticity -0.3174541E+01 Gb(Abramov) 0.2458453E-01 Vb(Abramov) -0.2276977E-01 Hb(Abramov) 0.1814756E-02 Ex_ueg -0.5987749E-02 Ec_ueg -0.1190862E-02 Delta_ex -0.6632770E-02 Delta_ec 0.1661991E-02 Delta_et -0.1497286E-01 Pxc 0.5028078E+01 Qxc -0.3990859E+01 3,+1 68 3 -1 4.458094 1.100567 0.412138 Rho 0.2501496E+00 |GRAD(Rho)| 0.2901407E-15 GRAD(Rho)x 0.1997100E-15 GRAD(Rho)y 0.2323581E-16 GRAD(Rho)z -0.2091833E-15 Laplacian 0.9085639E+00 (-1/4)Del**2(Rho)) -0.2271410E+00 Diamond 0.3362147E+01 Metallicity 0.7532238E+01 Ellipticity 0.4739908E-02 Gb(Abramov) 0.4365740E+00 Vb(Abramov) -0.6460069E+00 Hb(Abramov) -0.2094330E+00 Ex_ueg -0.1164085E+00 Ec_ueg -0.1514355E-01 Delta_ex -0.1108919E+00 Delta_ec 0.1968432E-01 Delta_et -0.2723349E+00 Pxc 0.7687006E+01 Qxc -0.5633514E+01 3,-1 69 3 +3 -1.503391 -1.474569 1.494279 Rho 0.3694907E-02 |GRAD(Rho)| 0.3111367E-17 GRAD(Rho)x -0.5488773E-18 GRAD(Rho)y -0.2777421E-17 GRAD(Rho)z -0.1290455E-17 Laplacian 0.1521241E-01 (-1/4)Del**2(Rho)) -0.3803103E-02 Diamond 0.1536002E-03 Metallicity 0.4000256E+00 Ellipticity -0.7673380E+00 Gb(Abramov) 0.2788958E-02 Vb(Abramov) -0.1774814E-02 Hb(Abramov) 0.1014144E-02 Ex_ueg -0.4218808E-03 Ec_ueg -0.9118906E-04 Delta_ex -0.5994668E-03 Delta_ec 0.2737652E-03 Delta_et -0.1442137E-02 Pxc 0.4626441E+01 Qxc -0.2189712E+01 3,+3 70 3 +1 -2.445574 1.035018 0.188333 Rho 0.2762903E-01 |GRAD(Rho)| 0.3771298E-16 GRAD(Rho)x 0.2152146E-16 GRAD(Rho)y 0.2025307E-16 GRAD(Rho)z 0.2342880E-16 Laplacian 0.1064633E+00 (-1/4)Del**2(Rho)) -0.2661582E-01 Diamond 0.1506329E-01 Metallicity 0.1634391E+01 Ellipticity -0.3455311E+01 Gb(Abramov) 0.2499399E-01 Vb(Abramov) -0.2337216E-01 Hb(Abramov) 0.1621830E-02 Ex_ueg -0.6168874E-02 Ec_ueg -0.1221971E-02 Delta_ex -0.6714116E-02 Delta_ec 0.1651040E-02 Delta_et -0.1495632E-01 Pxc 0.5048297E+01 Qxc -0.4066599E+01 3,+1 71 3 -1 -1.759981 2.852649 0.294933 Rho 0.1702884E+00 |GRAD(Rho)| 0.5812436E-15 GRAD(Rho)x 0.5615625E-15 GRAD(Rho)y 0.4933120E-17 GRAD(Rho)z -0.1498910E-15 Laplacian 0.7226845E+00 (-1/4)Del**2(Rho)) -0.1806711E+00 Diamond 0.1685752E+01 Metallicity 0.4988533E+01 Ellipticity 0.2724859E-01 Gb(Abramov) 0.2706614E+00 Vb(Abramov) -0.3606517E+00 Hb(Abramov) -0.8999027E-01 Ex_ueg -0.6971054E-01 Ec_ueg -0.9754674E-02 Delta_ex -0.7992221E-01 Delta_ec 0.1745922E-01 Delta_et -0.2353938E+00 Pxc 0.7146373E+01 Qxc -0.4577650E+01 3,-1 72 3 -1 -2.757221 2.321067 1.457413 Rho 0.2049319E+00 |GRAD(Rho)| 0.3660663E-12 GRAD(Rho)x 0.2807264E-13 GRAD(Rho)y 0.1002576E-12 GRAD(Rho)z -0.3509485E-12 Laplacian 0.7652175E+00 (-1/4)Del**2(Rho)) -0.1913044E+00 Diamond 0.2268243E+01 Metallicity 0.6414718E+01 Ellipticity 0.5553847E-01 Gb(Abramov) 0.3320635E+00 Vb(Abramov) -0.4728227E+00 Hb(Abramov) -0.1407591E+00 Ex_ueg -0.8923416E-01 Ec_ueg -0.1204874E-01 Delta_ex -0.8894911E-01 Delta_ec 0.1804067E-01 Delta_et -0.2490375E+00 Pxc 0.7406100E+01 Qxc -0.4930477E+01 3,-1 73 3 -1 -1.486299 -0.389333 -1.548832 Rho 0.7657009E-02 |GRAD(Rho)| 0.5149799E-15 GRAD(Rho)x -0.1445902E-15 GRAD(Rho)y 0.3463306E-16 GRAD(Rho)z 0.4930503E-15 Laplacian 0.2868392E-01 (-1/4)Del**2(Rho)) -0.7170980E-02 Diamond 0.1308348E-02 Metallicity 0.7146169E+00 Ellipticity 0.1985930E+01 Gb(Abramov) 0.5634738E-02 Vb(Abramov) -0.4098495E-02 Hb(Abramov) 0.1536243E-02 Ex_ueg -0.1114630E-02 Ec_ueg -0.2629877E-03 Delta_ex -0.1616147E-02 Delta_ec 0.1016953E-02 Delta_et -0.6230808E-02 Pxc 0.4238334E+01 Qxc -0.1589205E+01 3,-1 74 3 +1 0.461566 -2.618209 0.155154 Rho 0.2815598E-01 |GRAD(Rho)| 0.6194931E-16 GRAD(Rho)x -0.1577337E-16 GRAD(Rho)y 0.5429739E-16 GRAD(Rho)z 0.2531229E-16 Laplacian 0.1124346E+00 (-1/4)Del**2(Rho)) -0.2810866E-01 Diamond 0.1815378E-01 Metallicity 0.1597095E+01 Ellipticity -0.6722308E+01 Gb(Abramov) 0.2622114E-01 Vb(Abramov) -0.2433362E-01 Hb(Abramov) 0.1887521E-02 Ex_ueg -0.6326243E-02 Ec_ueg -0.1248889E-02 Delta_ex -0.7296465E-02 Delta_ec 0.2045689E-02 Delta_et -0.1856550E-01 Pxc 0.5065498E+01 Qxc -0.3566751E+01 3,+1 75 3 +1 0.092909 -2.359096 1.503618 Rho 0.2014990E-01 |GRAD(Rho)| 0.8569528E-14 GRAD(Rho)x -0.7694515E-14 GRAD(Rho)y 0.5111034E-16 GRAD(Rho)z -0.3772087E-14 Laplacian 0.7023681E-01 (-1/4)Del**2(Rho)) -0.1755920E-01 Diamond 0.5705693E-02 Metallicity 0.1463872E+01 Ellipticity -0.2253088E+01 Gb(Abramov) 0.1599021E-01 Vb(Abramov) -0.1442121E-01 Hb(Abramov) 0.1568996E-02 Ex_ueg -0.4049632E-02 Ec_ueg -0.8477648E-03 Delta_ex -0.3962990E-02 Delta_ec 0.9016427E-03 Delta_et -0.7650362E-02 Pxc 0.4776834E+01 Qxc -0.4395300E+01 3,+1 76 3 -1 -0.217417 -2.446330 0.510834 Rho 0.3747657E-01 |GRAD(Rho)| 0.2563806E-13 GRAD(Rho)x -0.1283507E-13 GRAD(Rho)y -0.2215652E-13 GRAD(Rho)z 0.1288455E-14 Laplacian 0.1415665E+00 (-1/4)Del**2(Rho)) -0.3539163E-01 Diamond 0.4622826E-01 Metallicity 0.2042925E+01 Ellipticity 0.8067699E-01 Gb(Abramov) 0.3564483E-01 Vb(Abramov) -0.3589802E-01 Hb(Abramov) -0.2531973E-03 Ex_ueg -0.9262571E-02 Ec_ueg -0.1735326E-02 Delta_ex -0.1070174E-01 Delta_ec 0.3970601E-02 Delta_et -0.3875239E-01 Pxc 0.5337654E+01 Qxc -0.2695243E+01 3,-1 77 3 +1 -1.517515 -0.374765 -1.331837 Rho 0.7601478E-02 |GRAD(Rho)| 0.4343385E-14 GRAD(Rho)x -0.7483604E-15 GRAD(Rho)y 0.8649316E-15 GRAD(Rho)z 0.4190088E-14 Laplacian 0.2816936E-01 (-1/4)Del**2(Rho)) -0.7042341E-02 Diamond 0.9805422E-03 Metallicity 0.7188963E+00 Ellipticity -0.3291512E+01 Gb(Abramov) 0.5538680E-02 Vb(Abramov) -0.4035018E-02 Hb(Abramov) 0.1503662E-02 Ex_ueg -0.1103865E-02 Ec_ueg -0.2605274E-03 Delta_ex -0.1429882E-02 Delta_ec 0.7219753E-03 Delta_et -0.4506156E-02 Pxc 0.4237038E+01 Qxc -0.1980513E+01 3,+1 78 3 -1 -0.570940 0.133270 0.154414 Rho 0.1833778E+00 |GRAD(Rho)| 0.7118363E-14 GRAD(Rho)x 0.5087027E-14 GRAD(Rho)y -0.3340036E-14 GRAD(Rho)z 0.3692885E-14 Laplacian 0.5432147E+00 (-1/4)Del**2(Rho)) -0.1358037E+00 Diamond 0.1561130E+01 Metallicity 0.7508494E+01 Ellipticity 0.1800326E-01 Gb(Abramov) 0.2604826E+00 Vb(Abramov) -0.3851616E+00 Hb(Abramov) -0.1246790E+00 Ex_ueg -0.7694505E-01 Ec_ueg -0.1061342E-01 Delta_ex -0.6254796E-01 Delta_ec 0.1526618E-01 Delta_et -0.2148750E+00 Pxc 0.7249788E+01 Qxc -0.4097160E+01 3,-1 79 3 +3 -0.034070 -0.012564 1.939055 Rho 0.4068411E-02 |GRAD(Rho)| 0.7040085E-16 GRAD(Rho)x 0.2210925E-16 GRAD(Rho)y -0.4810554E-16 GRAD(Rho)z -0.4640385E-16 Laplacian 0.1653271E-01 (-1/4)Del**2(Rho)) -0.4133177E-02 Diamond 0.9707851E-04 Metallicity 0.4321593E+00 Ellipticity -0.5606038E-01 Gb(Abramov) 0.3053149E-02 Vb(Abramov) -0.1973122E-02 Hb(Abramov) 0.1080027E-02 Ex_ueg -0.4796798E-03 Ec_ueg -0.1070457E-03 Delta_ex -0.5518362E-03 Delta_ec 0.9461722E-04 Delta_et -0.6581888E-03 Pxc 0.4481077E+01 Qxc -0.5832302E+01 3,+3 80 3 -1 0.316992 1.560077 3.075825 Rho 0.1763103E+00 |GRAD(Rho)| 0.1404654E-08 GRAD(Rho)x -0.1374856E-08 GRAD(Rho)y -0.2415783E-09 GRAD(Rho)z 0.1564085E-09 Laplacian 0.7284972E+00 (-1/4)Del**2(Rho)) -0.1821243E+00 Diamond 0.1787104E+01 Metallicity 0.5243822E+01 Ellipticity 0.2580195E-01 Gb(Abramov) 0.2805874E+00 Vb(Abramov) -0.3790506E+00 Hb(Abramov) -0.9846313E-01 Ex_ueg -0.7301664E-01 Ec_ueg -0.1014852E-01 Delta_ex -0.8139503E-01 Delta_ec 0.1766048E-01 Delta_et -0.2396498E+00 Pxc 0.7194807E+01 Qxc -0.4608880E+01 3,-1 81 3 +1 1.084638 2.306272 0.939634 Rho 0.2539295E-01 |GRAD(Rho)| 0.1240925E-13 GRAD(Rho)x -0.1392586E-14 GRAD(Rho)y 0.7902511E-14 GRAD(Rho)z -0.9465754E-14 Laplacian 0.9752690E-01 (-1/4)Del**2(Rho)) -0.2438172E-01 Diamond 0.1112890E-01 Metallicity 0.1550044E+01 Ellipticity -0.2253470E+01 Gb(Abramov) 0.2255327E-01 Vb(Abramov) -0.2072482E-01 Hb(Abramov) 0.1828451E-02 Ex_ueg -0.5512339E-02 Ec_ueg -0.1108519E-02 Delta_ex -0.5888514E-02 Delta_ec 0.1293478E-02 Delta_et -0.1154118E-01 Pxc 0.4972706E+01 Qxc -0.4552464E+01 3,+1 82 3 -1 1.275516 2.518814 2.390072 Rho 0.1991668E+00 |GRAD(Rho)| 0.2580901E-12 GRAD(Rho)x -0.1372724E-14 GRAD(Rho)y -0.1971242E-12 GRAD(Rho)z 0.1665853E-12 Laplacian 0.7498854E+00 (-1/4)Del**2(Rho)) -0.1874714E+00 Diamond 0.2132215E+01 Metallicity 0.6241850E+01 Ellipticity 0.4975628E-01 Gb(Abramov) 0.3200089E+00 Vb(Abramov) -0.4525465E+00 Hb(Abramov) -0.1325376E+00 Ex_ueg -0.8590289E-01 Ec_ueg -0.1166228E-01 Delta_ex -0.8642813E-01 Delta_ec 0.1762678E-01 Delta_et -0.2420968E+00 Pxc 0.7365875E+01 Qxc -0.4903228E+01 3,-1 83 3 -1 1.125696 3.200359 0.844199 Rho 0.6246686E-01 |GRAD(Rho)| 0.8463602E-15 GRAD(Rho)x -0.1157188E-15 GRAD(Rho)y 0.2439825E-16 GRAD(Rho)z -0.8380569E-15 Laplacian 0.2496970E+00 (-1/4)Del**2(Rho)) -0.6242426E-01 Diamond 0.1729095E+00 Metallicity 0.2714038E+01 Ellipticity 0.7868519E-02 Gb(Abramov) 0.6985314E-01 Vb(Abramov) -0.7728202E-01 Hb(Abramov) -0.7428884E-02 Ex_ueg -0.1830563E-01 Ec_ueg -0.3114777E-02 Delta_ex -0.2179905E-01 Delta_ec 0.7518524E-02 Delta_et -0.8398112E-01 Pxc 0.5877027E+01 Qxc -0.2899379E+01 3,-1 84 3 -1 1.479291 -3.160804 -0.314306 Rho 0.1127717E+00 |GRAD(Rho)| 0.6412753E-13 GRAD(Rho)x -0.4934276E-13 GRAD(Rho)y -0.4095868E-13 GRAD(Rho)z -0.1371531E-15 Laplacian 0.4426234E+00 (-1/4)Del**2(Rho)) -0.1106558E+00 Diamond 0.6495092E+00 Metallicity 0.4098067E+01 Ellipticity 0.2070531E-01 Gb(Abramov) 0.1493497E+00 Vb(Abramov) -0.1880436E+00 Hb(Abramov) -0.3869390E-01 Ex_ueg -0.4023944E-01 Ec_ueg -0.6105008E-02 Delta_ex -0.4456162E-01 Delta_ec 0.1235737E-01 Delta_et -0.1575781E+00 Pxc 0.6591218E+01 Qxc -0.3606078E+01 3,-1 85 3 -1 2.749163 -1.555065 -0.099462 Rho 0.1248135E+00 |GRAD(Rho)| 0.1383870E-15 GRAD(Rho)x 0.5450149E-16 GRAD(Rho)y 0.1021318E-15 GRAD(Rho)z -0.7582639E-16 Laplacian 0.5344174E+00 (-1/4)Del**2(Rho)) -0.1336043E+00 Diamond 0.8899024E+00 Metallicity 0.4019465E+01 Ellipticity 0.2399430E-01 Gb(Abramov) 0.1785726E+00 Vb(Abramov) -0.2235408E+00 Hb(Abramov) -0.4496822E-01 Ex_ueg -0.4606810E-01 Ec_ueg -0.6851292E-02 Delta_ex -0.5516015E-01 Delta_ec 0.1466530E-01 Delta_et -0.1906254E+00 Pxc 0.6724002E+01 Qxc -0.3761269E+01 3,-1 86 3 +3 2.029358 -0.551038 1.476852 Rho 0.3835428E-02 |GRAD(Rho)| 0.1313300E-12 GRAD(Rho)x -0.1034888E-12 GRAD(Rho)y -0.5941186E-13 GRAD(Rho)z -0.5484401E-13 Laplacian 0.1574741E-01 (-1/4)Del**2(Rho)) -0.3936853E-02 Diamond 0.1638404E-03 Metallicity 0.4112384E+00 Ellipticity -0.7145790E+00 Gb(Abramov) 0.2894399E-02 Vb(Abramov) -0.1851946E-02 Hb(Abramov) 0.1042453E-02 Ex_ueg -0.4434079E-03 Ec_ueg -0.9714598E-04 Delta_ex -0.6212208E-03 Delta_ec 0.2754644E-03 Delta_et -0.1472161E-02 Pxc 0.4564347E+01 Qxc -0.2255176E+01 3,+3 87 3 -1 3.325904 0.084965 0.278494 Rho 0.1669240E+00 |GRAD(Rho)| 0.2255066E-13 GRAD(Rho)x -0.1092582E-13 GRAD(Rho)y 0.1196417E-15 GRAD(Rho)z -0.1972675E-13 Laplacian 0.7165811E+00 (-1/4)Del**2(Rho)) -0.1791453E+00 Diamond 0.1633673E+01 Metallicity 0.4866452E+01 Ellipticity 0.2641473E-01 Gb(Abramov) 0.2647305E+00 Vb(Abramov) -0.3503157E+00 Hb(Abramov) -0.8558522E-01 Ex_ueg -0.6788025E-01 Ec_ueg -0.9535554E-02 Delta_ex -0.7886729E-01 Delta_ec 0.1742855E-01 Delta_et -0.2345239E+00 Pxc 0.7118647E+01 Qxc -0.4525179E+01 3,-1 88 3 -1 -2.554563 0.306683 3.826864 Rho 0.2368356E+00 |GRAD(Rho)| 0.8280025E-15 GRAD(Rho)x -0.2242672E-15 GRAD(Rho)y -0.3353573E-16 GRAD(Rho)z -0.7963465E-15 Laplacian 0.8334229E+00 (-1/4)Del**2(Rho)) -0.2083557E+00 Diamond 0.2922098E+01 Metallicity 0.7495940E+01 Ellipticity 0.8451205E-02 Gb(Abramov) 0.3992075E+00 Vb(Abramov) -0.5900593E+00 Hb(Abramov) -0.1908518E+00 Ex_ueg -0.1082217E+00 Ec_ueg -0.1422064E-01 Delta_ex -0.1004613E+00 Delta_ec 0.1868875E-01 Delta_et -0.2596405E+00 Pxc 0.7610184E+01 Qxc -0.5375493E+01 3,-1 89 3 -1 -1.515808 -0.505954 3.101094 Rho 0.1629395E+00 |GRAD(Rho)| 0.3918928E-15 GRAD(Rho)x -0.3348558E-15 GRAD(Rho)y 0.2015803E-15 GRAD(Rho)z 0.2858228E-16 Laplacian 0.6754157E+00 (-1/4)Del**2(Rho)) -0.1688539E+00 Diamond 0.1493528E+01 Metallicity 0.4959285E+01 Ellipticity 0.2816180E-01 Gb(Abramov) 0.2521351E+00 Vb(Abramov) -0.3354162E+00 Hb(Abramov) -0.8328115E-01 Ex_ueg -0.6572845E-01 Ec_ueg -0.9276906E-02 Delta_ex -0.7386949E-01 Delta_ec 0.1649389E-01 Delta_et -0.2212210E+00 Pxc 0.7085169E+01 Qxc -0.4478596E+01 3,-1 90 3 -1 -2.488682 1.225395 2.594594 Rho 0.7936029E-01 |GRAD(Rho)| 0.2666388E-15 GRAD(Rho)x -0.3731519E-16 GRAD(Rho)y 0.2073604E-15 GRAD(Rho)z -0.1634181E-15 Laplacian 0.3153273E+00 (-1/4)Del**2(Rho)) -0.7883183E-01 Diamond 0.2951642E+00 Metallicity 0.3202755E+01 Ellipticity 0.2254810E-01 Gb(Abramov) 0.9463439E-01 Vb(Abramov) -0.1104369E+00 Hb(Abramov) -0.1580256E-01 Ex_ueg -0.2518775E-01 Ec_ueg -0.4092790E-02 Delta_ex -0.2911119E-01 Delta_ec 0.9179175E-02 Delta_et -0.1085265E+00 Pxc 0.6154176E+01 Qxc -0.3171439E+01 3,-1 91 3 -1 -2.023065 1.413089 0.501050 Rho 0.3411626E-01 |GRAD(Rho)| 0.5245527E-16 GRAD(Rho)x 0.8154916E-17 GRAD(Rho)y 0.5139065E-16 GRAD(Rho)z -0.6637294E-17 Laplacian 0.1274913E+00 (-1/4)Del**2(Rho)) -0.3187282E-01 Diamond 0.3630882E-01 Metallicity 0.1939702E+01 Ellipticity 0.1224714E+00 Gb(Abramov) 0.3155251E-01 Vb(Abramov) -0.3123220E-01 Hb(Abramov) 0.3203127E-03 Ex_ueg -0.8172098E-02 Ec_ueg -0.1557818E-02 Delta_ex -0.9391576E-02 Delta_ec 0.3536086E-02 Delta_et -0.3364849E-01 Pxc 0.5245862E+01 Qxc -0.2655924E+01 3,-1 92 3 -1 -3.197184 1.840077 0.052530 Rho 0.1753904E+00 |GRAD(Rho)| 0.1754147E-15 GRAD(Rho)x -0.1092334E-15 GRAD(Rho)y 0.7462021E-16 GRAD(Rho)z -0.1151965E-15 Laplacian 0.6818458E+00 (-1/4)Del**2(Rho)) -0.1704615E+00 Diamond 0.1675498E+01 Metallicity 0.5553968E+01 Ellipticity 0.5230468E-01 Gb(Abramov) 0.2714306E+00 Vb(Abramov) -0.3723997E+00 Hb(Abramov) -0.1009691E+00 Ex_ueg -0.7250916E-01 Ec_ueg -0.1008822E-01 Delta_ex -0.7619030E-01 Delta_ec 0.1674437E-01 Delta_et -0.2276453E+00 Pxc 0.7187505E+01 Qxc -0.4550204E+01 3,-1 93 3 +1 -2.094164 1.050233 1.541448 Rho 0.1762086E-01 |GRAD(Rho)| 0.2249280E-16 GRAD(Rho)x -0.2853349E-17 GRAD(Rho)y -0.1323779E-16 GRAD(Rho)z 0.1795954E-16 Laplacian 0.6145364E-01 (-1/4)Del**2(Rho)) -0.1536341E-01 Diamond 0.4034990E-02 Metallicity 0.1337963E+01 Ellipticity -0.1981062E+01 Gb(Abramov) 0.1366822E-01 Vb(Abramov) -0.1197303E-01 Hb(Abramov) 0.1695191E-02 Ex_ueg -0.3386527E-02 Ec_ueg -0.7248921E-03 Delta_ex -0.3323222E-02 Delta_ec 0.7538484E-03 Delta_et -0.6222293E-02 Pxc 0.4671766E+01 Qxc -0.4408342E+01 3,+1 94 3 +1 -1.612655 -1.551500 1.564772 Rho 0.3702546E-02 |GRAD(Rho)| 0.3494228E-17 GRAD(Rho)x 0.1450120E-17 GRAD(Rho)y 0.2263696E-17 GRAD(Rho)z 0.2232144E-17 Laplacian 0.1519193E-01 (-1/4)Del**2(Rho)) -0.3797983E-02 Diamond 0.1854652E-03 Metallicity 0.4019459E+00 Ellipticity -0.1230619E+01 Gb(Abramov) 0.2786419E-02 Vb(Abramov) -0.1774855E-02 Hb(Abramov) 0.1011564E-02 Ex_ueg -0.4230441E-03 Ec_ueg -0.9151260E-04 Delta_ex -0.6427913E-03 Delta_ec 0.3517053E-03 Delta_et -0.1797148E-02 Pxc 0.4622796E+01 Qxc -0.1827642E+01 3,+1 95 3 +1 -1.162682 -1.262523 0.215784 Rho 0.1065952E-01 |GRAD(Rho)| 0.7251233E-17 GRAD(Rho)x -0.5859774E-17 GRAD(Rho)y -0.4260576E-17 GRAD(Rho)z 0.3015437E-18 Laplacian 0.4666092E-01 (-1/4)Del**2(Rho)) -0.1166523E-01 Diamond 0.1718735E-02 Metallicity 0.7624693E+00 Ellipticity -0.1427436E+01 Gb(Abramov) 0.9259216E-02 Vb(Abramov) -0.6853203E-02 Hb(Abramov) 0.2406013E-02 Ex_ueg -0.1732613E-02 Ec_ueg -0.3980466E-03 Delta_ex -0.2267060E-02 Delta_ec 0.6836830E-03 Delta_et -0.4915802E-02 Pxc 0.4352790E+01 Qxc -0.3315952E+01 3,+1 96 3 -1 -0.114939 -1.557370 3.087363 Rho 0.1145928E+00 |GRAD(Rho)| 0.6685315E-13 GRAD(Rho)x 0.6374563E-13 GRAD(Rho)y -0.2014322E-13 GRAD(Rho)z 0.2984673E-15 Laplacian 0.4814728E+00 (-1/4)Del**2(Rho)) -0.1203682E+00 Diamond 0.7131052E+00 Metallicity 0.3869341E+01 Ellipticity 0.3441257E-01 Gb(Abramov) 0.1578697E+00 Vb(Abramov) -0.1953713E+00 Hb(Abramov) -0.3750154E-01 Ex_ueg -0.4110818E-01 Ec_ueg -0.6217212E-02 Delta_ex -0.4855365E-01 Delta_ec 0.1321074E-01 Delta_et -0.1686934E+00 Pxc 0.6611996E+01 Qxc -0.3675316E+01 3,-1 97 3 -1 0.174992 -2.765065 2.578917 Rho 0.9271649E-01 |GRAD(Rho)| 0.1479671E-15 GRAD(Rho)x 0.7378673E-16 GRAD(Rho)y -0.1262147E-15 GRAD(Rho)z 0.2279535E-16 Laplacian 0.3722108E+00 (-1/4)Del**2(Rho)) -0.9305269E-01 Diamond 0.4245852E+00 Metallicity 0.3516299E+01 Ellipticity 0.2335177E-01 Gb(Abramov) 0.1165686E+00 Vb(Abramov) -0.1400846E+00 Hb(Abramov) -0.2351596E-01 Ex_ueg -0.3099281E-01 Ec_ueg -0.4885997E-02 Delta_ex -0.3568174E-01 Delta_ec 0.1062084E-01 Delta_et -0.1299955E+00 Pxc 0.6343192E+01 Qxc -0.3359597E+01 3,-1 98 3 +1 -0.680987 -0.716304 1.642424 Rho 0.7098765E-02 |GRAD(Rho)| 0.4377361E-17 GRAD(Rho)x 0.7047314E-18 GRAD(Rho)y 0.5692061E-18 GRAD(Rho)z -0.4282599E-17 Laplacian 0.2894322E-01 (-1/4)Del**2(Rho)) -0.7235805E-02 Diamond 0.6280403E-03 Metallicity 0.6242678E+00 Ellipticity -0.1380543E+01 Gb(Abramov) 0.5576717E-02 Vb(Abramov) -0.3917628E-02 Hb(Abramov) 0.1659088E-02 Ex_ueg -0.1007617E-02 Ec_ueg -0.2383200E-03 Delta_ex -0.1278417E-02 Delta_ec 0.4399794E-03 Delta_et -0.2833679E-02 Pxc 0.4228000E+01 Qxc -0.2905630E+01 3,+1 99 3 -1 1.544602 2.054438 3.807942 Rho 0.2470347E+00 |GRAD(Rho)| 0.4394472E-15 GRAD(Rho)x 0.2763089E-15 GRAD(Rho)y 0.1564504E-15 GRAD(Rho)z -0.3037934E-15 Laplacian 0.8922722E+00 (-1/4)Del**2(Rho)) -0.2230680E+00 Diamond 0.3260730E+01 Metallicity 0.7511251E+01 Ellipticity 0.9270431E-02 Gb(Abramov) 0.4279654E+00 Vb(Abramov) -0.6328627E+00 Hb(Abramov) -0.2048973E+00 Ex_ueg -0.1144798E+00 Ec_ueg -0.1492675E-01 Delta_ex -0.1085884E+00 Delta_ec 0.1948085E-01 Delta_et -0.2697995E+00 Pxc 0.7669438E+01 Qxc -0.5574107E+01 3,-1 100 3 -1 1.983410 2.844994 -0.334933 Rho 0.1006745E+00 |GRAD(Rho)| 0.3557046E-16 GRAD(Rho)x -0.3043220E-16 GRAD(Rho)y 0.1795371E-16 GRAD(Rho)z 0.4099163E-17 Laplacian 0.3906497E+00 (-1/4)Del**2(Rho)) -0.9766243E-01 Diamond 0.4954009E+00 Metallicity 0.3843189E+01 Ellipticity 0.2102496E-01 Gb(Abramov) 0.1276641E+00 Vb(Abramov) -0.1576659E+00 Hb(Abramov) -0.3000171E-01 Ex_ueg -0.3458952E-01 Ec_ueg -0.5365931E-02 Delta_ex -0.3822420E-01 Delta_ec 0.1104612E-01 Delta_et -0.1376071E+00 Pxc 0.6446136E+01 Qxc -0.3460418E+01 3,-1 101 3 -1 3.363003 1.221103 1.445225 Rho 0.1997246E+00 |GRAD(Rho)| 0.1474293E-15 GRAD(Rho)x 0.6044427E-17 GRAD(Rho)y 0.8409343E-16 GRAD(Rho)z -0.1209428E-15 Laplacian 0.7496484E+00 (-1/4)Del**2(Rho)) -0.1874121E+00 Diamond 0.2158348E+01 Metallicity 0.6272993E+01 Ellipticity 0.5569820E-01 Gb(Abramov) 0.3208805E+00 Vb(Abramov) -0.4543490E+00 Hb(Abramov) -0.1334684E+00 Ex_ueg -0.8622380E-01 Ec_ueg -0.1169959E-01 Delta_ex -0.8659597E-01 Delta_ec 0.1784611E-01 Delta_et -0.2459870E+00 Pxc 0.7369815E+01 Qxc -0.4852372E+01 3,-1 102 3 -1 -4.144356 -1.064540 -0.292816 Rho 0.2430338E+00 |GRAD(Rho)| 0.1154469E-13 GRAD(Rho)x 0.8790061E-14 GRAD(Rho)y 0.7452209E-14 GRAD(Rho)z -0.6923783E-15 Laplacian 0.8980668E+00 (-1/4)Del**2(Rho)) -0.2245167E+00 Diamond 0.3209534E+01 Metallicity 0.7262436E+01 Ellipticity 0.2955589E-01 Gb(Abramov) 0.4214341E+00 Vb(Abramov) -0.6183516E+00 Hb(Abramov) -0.1969175E+00 Ex_ueg -0.1120144E+00 Ec_ueg -0.1464908E-01 Delta_ex -0.1087827E+00 Delta_ec 0.1962431E-01 Delta_et -0.2713097E+00 Pxc 0.7646514E+01 Qxc -0.5543263E+01 3,-1 103 3 -1 -3.207955 3.319185 0.419803 Rho 0.2496999E+00 |GRAD(Rho)| 0.8583235E-14 GRAD(Rho)x 0.2671366E-14 GRAD(Rho)y 0.9698188E-15 GRAD(Rho)z -0.8099085E-14 Laplacian 0.9044997E+00 (-1/4)Del**2(Rho)) -0.2261249E+00 Diamond 0.3343295E+01 Metallicity 0.7543428E+01 Ellipticity 0.5049058E-02 Gb(Abramov) 0.4350428E+00 Vb(Abramov) -0.6439607E+00 Hb(Abramov) -0.2089179E+00 Ex_ueg -0.1161296E+00 Ec_ueg -0.1511222E-01 Delta_ex -0.1103610E+00 Delta_ec 0.1963790E-01 Delta_et -0.2718278E+00 Pxc 0.7684485E+01 Qxc -0.5619796E+01 3,-1 104 3 +1 -2.231569 0.023386 1.466559 Rho 0.2605241E-01 |GRAD(Rho)| 0.1030137E-14 GRAD(Rho)x -0.3413937E-17 GRAD(Rho)y 0.9995546E-16 GRAD(Rho)z 0.1025270E-14 Laplacian 0.1028325E+00 (-1/4)Del**2(Rho)) -0.2570813E-01 Diamond 0.1459182E-01 Metallicity 0.1534249E+01 Ellipticity -0.4637835E+01 Gb(Abramov) 0.2371253E-01 Vb(Abramov) -0.2171693E-01 Hb(Abramov) 0.1995598E-02 Ex_ueg -0.5704035E-02 Ec_ueg -0.1141846E-02 Delta_ex -0.6503225E-02 Delta_ec 0.1810475E-02 Delta_et -0.1612962E-01 Pxc 0.4995451E+01 Qxc -0.3592000E+01 3,+1 105 3 -1 0.409217 0.420751 0.176314 Rho 0.1836424E+00 |GRAD(Rho)| 0.7877606E-16 GRAD(Rho)x -0.3772275E-16 GRAD(Rho)y 0.1752043E-16 GRAD(Rho)z -0.6690065E-16 Laplacian 0.5438044E+00 (-1/4)Del**2(Rho)) -0.1359511E+00 Diamond 0.1565613E+01 Metallicity 0.7518402E+01 Ellipticity 0.1264332E-01 Gb(Abramov) 0.2609899E+00 Vb(Abramov) -0.3860286E+00 Hb(Abramov) -0.1250388E+00 Ex_ueg -0.7709314E-01 Ec_ueg -0.1063088E-01 Delta_ex -0.6263856E-01 Delta_ec 0.1527839E-01 Delta_et -0.2150944E+00 Pxc 0.7251809E+01 Qxc -0.4099814E+01 3,-1 106 3 -1 1.540168 -2.366928 2.389398 Rho 0.1967583E+00 |GRAD(Rho)| 0.4193933E-15 GRAD(Rho)x -0.2685569E-15 GRAD(Rho)y 0.2749537E-15 GRAD(Rho)z 0.1678345E-15 Laplacian 0.7448447E+00 (-1/4)Del**2(Rho)) -0.1862112E+00 Diamond 0.2085480E+01 Metallicity 0.6157944E+01 Ellipticity 0.5037087E-01 Gb(Abramov) 0.3152538E+00 Vb(Abramov) -0.4442964E+00 Hb(Abramov) -0.1290426E+00 Ex_ueg -0.8452056E-01 Ec_ueg -0.1150137E-01 Delta_ex -0.8556985E-01 Delta_ec 0.1754583E-01 Delta_et -0.2406682E+00 Pxc 0.7348737E+01 Qxc -0.4876934E+01 3,-1 107 3 -1 1.330056 -1.905555 0.121190 Rho 0.5640236E-01 |GRAD(Rho)| 0.2623317E-13 GRAD(Rho)x 0.2082684E-13 GRAD(Rho)y -0.1249035E-13 GRAD(Rho)z -0.9920330E-14 Laplacian 0.2121430E+00 (-1/4)Del**2(Rho)) -0.5303574E-01 Diamond 0.1253686E+00 Metallicity 0.2694511E+01 Ellipticity 0.2169610E-01 Gb(Abramov) 0.5917473E-01 Vb(Abramov) -0.6531372E-01 Hb(Abramov) -0.6138988E-02 Ex_ueg -0.1597527E-01 Ec_ueg -0.2771714E-02 Delta_ex -0.1795411E-01 Delta_ec 0.6229233E-02 Delta_et -0.6773045E-01 Pxc 0.5763678E+01 Qxc -0.2882235E+01 3,-1 108 3 -1 0.626332 -1.679400 1.727313 Rho 0.3547106E-01 |GRAD(Rho)| 0.3112670E-13 GRAD(Rho)x -0.2722004E-13 GRAD(Rho)y 0.8584288E-14 GRAD(Rho)z 0.1241977E-13 Laplacian 0.1333897E+00 (-1/4)Del**2(Rho)) -0.3334743E-01 Diamond 0.4004326E-01 Metallicity 0.1978250E+01 Ellipticity 0.1625706E+00 Gb(Abramov) 0.3322654E-01 Vb(Abramov) -0.3310566E-01 Hb(Abramov) 0.1208845E-03 Ex_ueg -0.8607638E-02 Ec_ueg -0.1629113E-02 Delta_ex -0.9920892E-02 Delta_ec 0.3697150E-02 Delta_et -0.3555229E-01 Pxc 0.5283636E+01 Qxc -0.2683389E+01 3,-1 109 3 -1 2.204252 -2.581584 0.849723 Rho 0.6876850E-01 |GRAD(Rho)| 0.7494996E-16 GRAD(Rho)x -0.1092821E-16 GRAD(Rho)y 0.5136641E-16 GRAD(Rho)z 0.5347488E-16 Laplacian 0.2714979E+00 (-1/4)Del**2(Rho)) -0.6787448E-01 Diamond 0.2103484E+00 Metallicity 0.2929741E+01 Ellipticity 0.9821443E-02 Gb(Abramov) 0.7839209E-01 Vb(Abramov) -0.8890970E-01 Hb(Abramov) -0.1051761E-01 Ex_ueg -0.2080836E-01 Ec_ueg -0.3475970E-02 Delta_ex -0.2418317E-01 Delta_ec 0.7972872E-02 Delta_et -0.9110342E-01 Pxc 0.5986345E+01 Qxc -0.3033182E+01 3,-1 110 3 -1 0.168848 -0.570199 0.166824 Rho 0.1810618E+00 |GRAD(Rho)| 0.4177626E-15 GRAD(Rho)x -0.1790944E-15 GRAD(Rho)y -0.3774160E-15 GRAD(Rho)z -0.2820669E-17 Laplacian 0.5233735E+00 (-1/4)Del**2(Rho)) -0.1308434E+00 Diamond 0.1483077E+01 Metallicity 0.7629792E+01 Ellipticity 0.1469816E-01 Gb(Abramov) 0.2536135E+00 Vb(Abramov) -0.3763837E+00 Hb(Abramov) -0.1227702E+00 Ex_ueg -0.7565206E-01 Ec_ueg -0.1046076E-01 Delta_ex -0.6008993E-01 Delta_ec 0.1477883E-01 Delta_et -0.2076950E+00 Pxc 0.7231986E+01 Qxc -0.4065946E+01 3,-1 111 3 -1 0.019471 -0.002349 -0.707864 Rho 0.2346083E+00 |GRAD(Rho)| 0.8073686E-15 GRAD(Rho)x -0.8077319E-17 GRAD(Rho)y 0.5888704E-17 GRAD(Rho)z 0.8073067E-15 Laplacian 0.1119237E+01 (-1/4)Del**2(Rho)) -0.2798093E+00 Diamond 0.3946256E+01 Metallicity 0.5494522E+01 Ellipticity 0.1245938E-02 Gb(Abramov) 0.4427760E+00 Vb(Abramov) -0.6057426E+00 Hb(Abramov) -0.1629667E+00 Ex_ueg -0.1068668E+00 Ec_ueg -0.1406720E-01 Delta_ex -0.1349466E+00 Delta_ec 0.2581796E-01 Delta_et -0.3612985E+00 Pxc 0.7596881E+01 Qxc -0.5226852E+01 3,-1 112 3 -1 1.146174 4.140031 -0.294821 Rho 0.2333801E+00 |GRAD(Rho)| 0.9921648E-15 GRAD(Rho)x 0.9607793E-15 GRAD(Rho)y -0.1777007E-15 GRAD(Rho)z -0.1723848E-15 Laplacian 0.8484121E+00 (-1/4)Del**2(Rho)) -0.2121030E+00 Diamond 0.2912446E+01 Metallicity 0.7185317E+01 Ellipticity 0.2519387E-01 Gb(Abramov) 0.3954066E+00 Vb(Abramov) -0.5787102E+00 Hb(Abramov) -0.1833036E+00 Ex_ueg -0.1061215E+00 Ec_ueg -0.1398270E-01 Delta_ex -0.1018223E+00 Delta_ec 0.1900747E-01 Delta_et -0.2634786E+00 Pxc 0.7589488E+01 Qxc -0.5356959E+01 3,-1 113 3 -1 -3.317645 -0.600895 0.841141 Rho 0.6086752E-01 |GRAD(Rho)| 0.2332693E-13 GRAD(Rho)x -0.3066997E-14 GRAD(Rho)y 0.5530194E-15 GRAD(Rho)z -0.2311782E-13 Laplacian 0.2366568E+00 (-1/4)Del**2(Rho)) -0.5916421E-01 Diamond 0.1572141E+00 Metallicity 0.2742438E+01 Ellipticity 0.1950566E-01 Gb(Abramov) 0.6648517E-01 Vb(Abramov) -0.7380613E-01 Hb(Abramov) -0.7320960E-02 Ex_ueg -0.1768341E-01 Ec_ueg -0.3023854E-02 Delta_ex -0.2049165E-01 Delta_ec 0.7068779E-02 Delta_et -0.7841416E-01 Pxc 0.5847969E+01 Qxc -0.2898895E+01 3,-1 114 3 -1 -2.295994 -0.195308 0.090881 Rho 0.6165685E-01 |GRAD(Rho)| 0.7212084E-16 GRAD(Rho)x 0.6675890E-16 GRAD(Rho)y 0.2316720E-16 GRAD(Rho)z -0.1442031E-16 Laplacian 0.2336756E+00 (-1/4)Del**2(Rho)) -0.5841889E-01 Diamond 0.1555878E+00 Metallicity 0.2837714E+01 Ellipticity 0.2288160E-01 Gb(Abramov) 0.6657528E-01 Vb(Abramov) -0.7473168E-01 Hb(Abramov) -0.8156391E-02 Ex_ueg -0.1798982E-01 Ec_ueg -0.3068688E-02 Delta_ex -0.2022231E-01 Delta_ec 0.6840027E-02 Delta_et -0.7605657E-01 Pxc 0.5862381E+01 Qxc -0.2956467E+01 3,-1 115 3 -1 -2.367684 -0.075458 1.255529 Rho 0.2625189E-01 |GRAD(Rho)| 0.5957929E-16 GRAD(Rho)x 0.5331077E-16 GRAD(Rho)y 0.1442810E-16 GRAD(Rho)z -0.2234913E-16 Laplacian 0.1108751E+00 (-1/4)Del**2(Rho)) -0.2771878E-01 Diamond 0.1934661E-01 Metallicity 0.1441163E+01 Ellipticity 0.6566127E+01 Gb(Abramov) 0.2513707E-01 Vb(Abramov) -0.2255536E-01 Hb(Abramov) 0.2581712E-02 Ex_ueg -0.5762343E-02 Ec_ueg -0.1151949E-02 Delta_ex -0.7376915E-02 Delta_ec 0.2578407E-02 Delta_et -0.2289569E-01 Pxc 0.5002255E+01 Qxc -0.2861036E+01 3,-1 116 3 -1 3.184408 1.834227 0.035255 Rho 0.1824205E+00 |GRAD(Rho)| 0.2823797E-15 GRAD(Rho)x -0.6554002E-16 GRAD(Rho)y 0.2344045E-15 GRAD(Rho)z 0.1431689E-15 Laplacian 0.7016529E+00 (-1/4)Del**2(Rho)) -0.1754132E+00 Diamond 0.1807785E+01 Metallicity 0.5762533E+01 Ellipticity 0.5458748E-01 Gb(Abramov) 0.2854129E+00 Vb(Abramov) -0.3954125E+00 Hb(Abramov) -0.1099997E+00 Ex_ueg -0.7640992E-01 Ec_ueg -0.1055028E-01 Delta_ex -0.7918342E-01 Delta_ec 0.1705833E-01 Delta_et -0.2329170E+00 Pxc 0.7242454E+01 Qxc -0.4641921E+01 3,-1 117 3 -1 -1.292170 0.865278 3.087309 Rho 0.1053808E+00 |GRAD(Rho)| 0.5120068E-15 GRAD(Rho)x 0.4313566E-15 GRAD(Rho)y 0.2758176E-15 GRAD(Rho)z 0.2652907E-17 Laplacian 0.4428988E+00 (-1/4)Del**2(Rho)) -0.1107247E+00 Diamond 0.5862875E+00 Metallicity 0.3658008E+01 Ellipticity 0.2892272E-01 Gb(Abramov) 0.1413218E+00 Vb(Abramov) -0.1719189E+00 Hb(Abramov) -0.3059708E-01 Ex_ueg -0.3676212E-01 Ec_ueg -0.5652141E-02 Delta_ex -0.4368570E-01 Delta_ec 0.1219319E-01 Delta_et -0.1530035E+00 Pxc 0.6504106E+01 Qxc -0.3582795E+01 3,-1 118 3 -1 1.189941 -1.062150 3.078888 Rho 0.1758828E+00 |GRAD(Rho)| 0.3291988E-15 GRAD(Rho)x 0.1005462E-15 GRAD(Rho)y 0.2944693E-15 GRAD(Rho)z -0.1074715E-15 Laplacian 0.7301362E+00 (-1/4)Del**2(Rho)) -0.1825340E+00 Diamond 0.1787108E+01 Metallicity 0.5210925E+01 Ellipticity 0.2414742E-01 Gb(Abramov) 0.2802179E+00 Vb(Abramov) -0.3779018E+00 Hb(Abramov) -0.9768386E-01 Ex_ueg -0.7278069E-01 Ec_ueg -0.1012049E-01 Delta_ex -0.8153808E-01 Delta_ec 0.1772870E-01 Delta_et -0.2405624E+00 Pxc 0.7191418E+01 Qxc -0.4599213E+01 3,-1 119 3 -1 -1.578927 -2.914391 0.273681 Rho 0.1678604E+00 |GRAD(Rho)| 0.1645425E-13 GRAD(Rho)x -0.2438181E-14 GRAD(Rho)y -0.1627114E-13 GRAD(Rho)z -0.2182634E-15 Laplacian 0.7187838E+00 (-1/4)Del**2(Rho)) -0.1796959E+00 Diamond 0.1649631E+01 Metallicity 0.4896982E+01 Ellipticity 0.2532226E-01 Gb(Abramov) 0.2664586E+00 Vb(Abramov) -0.3532212E+00 Hb(Abramov) -0.8676264E-01 Ex_ueg -0.6838842E-01 Ec_ueg -0.9596472E-02 Delta_ex -0.7921953E-01 Delta_ec 0.1745514E-01 Delta_et -0.2350281E+00 Pxc 0.7126413E+01 Qxc -0.4538465E+01 3,-1 120 3 -1 0.012799 -3.679606 0.053342 Rho 0.1789112E+00 |GRAD(Rho)| 0.6123753E-15 GRAD(Rho)x 0.5557078E-15 GRAD(Rho)y 0.1078307E-15 GRAD(Rho)z -0.2335914E-15 Laplacian 0.6923867E+00 (-1/4)Del**2(Rho)) -0.1730967E+00 Diamond 0.1742078E+01 Metallicity 0.5653623E+01 Ellipticity 0.5615305E-01 Gb(Abramov) 0.2785017E+00 Vb(Abramov) -0.3839067E+00 Hb(Abramov) -0.1054050E+00 Ex_ueg -0.7445634E-01 Ec_ueg -0.1031927E-01 Delta_ex -0.7775149E-01 Delta_ec 0.1690935E-01 Delta_et -0.2303761E+00 Pxc 0.7215269E+01 Qxc -0.4598137E+01 3,-1 121 3 -1 -2.698309 -1.586988 -0.119387 Rho 0.1232457E+00 |GRAD(Rho)| 0.6334693E-15 GRAD(Rho)x -0.4437233E-15 GRAD(Rho)y -0.4251970E-15 GRAD(Rho)z -0.1536247E-15 Laplacian 0.5283472E+00 (-1/4)Del**2(Rho)) -0.1320868E+00 Diamond 0.8665714E+00 Metallicity 0.3980889E+01 Ellipticity 0.2311258E-01 Gb(Abramov) 0.1756950E+00 Vb(Abramov) -0.2193032E+00 Hb(Abramov) -0.4360822E-01 Ex_ueg -0.4529818E-01 Ec_ueg -0.6753559E-02 Delta_ex -0.5437058E-01 Delta_ec 0.1454236E-01 Delta_et -0.1886089E+00 Pxc 0.6707305E+01 Qxc -0.3738772E+01 3,-1 122 3 -1 -1.274135 -4.403470 0.407013 Rho 0.2509075E+00 |GRAD(Rho)| 0.9041950E-14 GRAD(Rho)x -0.8133956E-14 GRAD(Rho)y -0.2455501E-14 GRAD(Rho)z 0.3092917E-14 Laplacian 0.9123060E+00 (-1/4)Del**2(Rho)) -0.2280765E+00 Diamond 0.3385413E+01 Metallicity 0.7539258E+01 Ellipticity 0.5315302E-02 Gb(Abramov) 0.4386389E+00 Vb(Abramov) -0.6492014E+00 Hb(Abramov) -0.2105624E+00 Ex_ueg -0.1168790E+00 Ec_ueg -0.1519637E-01 Delta_ex -0.1114226E+00 Delta_ec 0.1972124E-01 Delta_et -0.2727390E+00 Pxc 0.7691244E+01 Qxc -0.5649878E+01 3,-1 123 3 -1 1.013896 -2.374904 3.815233 Rho 0.2482985E+00 |GRAD(Rho)| 0.4574850E-15 GRAD(Rho)x -0.5998349E-16 GRAD(Rho)y 0.2824347E-15 GRAD(Rho)z -0.3548594E-15 Laplacian 0.8933377E+00 (-1/4)Del**2(Rho)) -0.2233344E+00 Diamond 0.3286417E+01 Metallicity 0.7566372E+01 Ellipticity 0.9334413E-02 Gb(Abramov) 0.4305282E+00 Vb(Abramov) -0.6377219E+00 Hb(Abramov) -0.2071938E+00 Ex_ueg -0.1152614E+00 Ec_ueg -0.1501465E-01 Delta_ex -0.1088722E+00 Delta_ec 0.1948933E-01 Delta_et -0.2700202E+00 Pxc 0.7676595E+01 Qxc -0.5586245E+01 3,-1 124 3 -1 -2.808401 -0.145367 2.414696 Rho 0.1906731E+00 |GRAD(Rho)| 0.2372602E-15 GRAD(Rho)x 0.1612751E-16 GRAD(Rho)y 0.1739738E-15 GRAD(Rho)z 0.1605161E-15 Laplacian 0.7066882E+00 (-1/4)Del**2(Rho)) -0.1766720E+00 Diamond 0.1904044E+01 Metallicity 0.6159343E+01 Ellipticity 0.5690657E-01 Gb(Abramov) 0.2991453E+00 Vb(Abramov) -0.4216186E+00 Hb(Abramov) -0.1224733E+00 Ex_ueg -0.8105335E-01 Ec_ueg -0.1109630E-01 Delta_ex -0.8053109E-01 Delta_ec 0.1677215E-01 Delta_et -0.2293613E+00 Pxc 0.7304541E+01 Qxc -0.4801478E+01 3,-1 125 3 -1 -0.626821 -3.519673 1.447313 Rho 0.1996756E+00 |GRAD(Rho)| 0.2391475E-12 GRAD(Rho)x -0.5979085E-13 GRAD(Rho)y -0.1880192E-13 GRAD(Rho)z -0.2307879E-12 Laplacian 0.7489934E+00 (-1/4)Del**2(Rho)) -0.1872484E+00 Diamond 0.2155886E+01 Metallicity 0.6275914E+01 Ellipticity 0.5539007E-01 Gb(Abramov) 0.3206913E+00 Vb(Abramov) -0.4541343E+00 Hb(Abramov) -0.1334430E+00 Ex_ueg -0.8619562E-01 Ec_ueg -0.1169631E-01 Delta_ex -0.8651531E-01 Delta_ec 0.1783242E-01 Delta_et -0.2457955E+00 Pxc 0.7369469E+01 Qxc -0.4851574E+01 3,-1 126 3 -1 -3.083214 -0.755597 -1.268592 Rho 0.2446691E+00 |GRAD(Rho)| 0.3966607E-15 GRAD(Rho)x 0.3362111E-15 GRAD(Rho)y 0.4215514E-16 GRAD(Rho)z 0.2062153E-15 Laplacian 0.9267974E+00 (-1/4)Del**2(Rho)) -0.2316993E+00 Diamond 0.3320718E+01 Metallicity 0.7116398E+01 Ellipticity 0.1964063E-01 Gb(Abramov) 0.4292770E+00 Vb(Abramov) -0.6268547E+00 Hb(Abramov) -0.1975777E+00 Ex_ueg -0.1130205E+00 Ec_ueg -0.1476247E-01 Delta_ex -0.1123651E+00 Delta_ec 0.2004153E-01 Delta_et -0.2763527E+00 Pxc 0.7655933E+01 Qxc -0.5606610E+01 3,-1 127 3 -1 2.211720 -2.307014 -1.234559 Rho 0.2431503E+00 |GRAD(Rho)| 0.1025001E-14 GRAD(Rho)x 0.1528047E-15 GRAD(Rho)y -0.2674456E-15 GRAD(Rho)z 0.9776251E-15 Laplacian 0.9302799E+00 (-1/4)Del**2(Rho)) -0.2325700E+00 Diamond 0.3299282E+01 Metallicity 0.7016558E+01 Ellipticity 0.2003171E-01 Gb(Abramov) 0.4270201E+00 Vb(Abramov) -0.6214702E+00 Hb(Abramov) -0.1944501E+00 Ex_ueg -0.1120860E+00 Ec_ueg -0.1465715E-01 Delta_ex -0.1125560E+00 Delta_ec 0.2007038E-01 Delta_et -0.2763276E+00 Pxc 0.7647188E+01 Qxc -0.5608067E+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 76 119 125 120 122 65 54 55 49 112 100 83 45 88 89 117 124 90 107 85 127 109 84 99 59 56 80 63 82 103 91 71 92 72 114 126 121 44 113 102 108 123 118 96 106 97 58 87 68 101 116 110 73 52 66 111 105 115 78 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 35 36 2.505081 1.862202 1.811214 1.852702 1.726599 1.738325 2.354290 1.728114 1.994576 1.727935 2.056232 2.261829 2.580868 1.722493 1.853350 2.028629 1.807924 2.150464 2.333343 1.976250 1.738098 2.242023 2.032052 1.733089 2.501059 2.025591 1.848467 2.109093 1.816617 1.728434 2.545612 1.857440 1.859921 1.801704 2.294570 1.735810 1.981245 2.017820 2.292429 1.739353 2.528052 1.731222 1.848908 2.017851 1.820633 2.108354 2.525013 1.863952 1.727735 1.811118 1.845862 1.608399 3.101031 3.032061 3.043958 1.487663 1.602083 2.560911 1.602582 2.506261 1.862366 1.811563 1.853172 1.726608 1.738344 2.355544 1.728151 1.994937 1.727968 2.057260 2.262501 2.581825 1.722511 1.853882 2.029104 1.808527 2.151586 2.334359 1.976476 1.738109 2.242583 2.032925 1.733097 2.501992 2.025826 1.848913 2.109974 1.817064 1.728438 2.546795 1.857615 1.860383 1.802021 2.295631 1.735816 1.981487 2.018673 2.293000 1.739366 2.528874 1.731230 1.849321 2.018172 1.821134 2.109243 2.526192 1.864101 1.727744 1.811462 1.846300 1.608432 3.163456 3.062039 3.082572 1.487663 1.602127 2.565254 1.602595 29 22 23 22 21 23 27 23 27 21 25 27 29 22 23 26 22 25 27 23 21 27 25 21 29 25 23 29 23 20 29 22 24 27 27 21 23 25 27 20 29 20 23 25 25 25 29 22 21 23 23 21 33 33 33 20 23 29 21 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 W O Mo Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.5376 -0.7625 2.2338 2.3086 2.3898 2.4592 2.5213 -0.7632 -0.7535 2.3781 2.4640 2.5266 -1.0726 -0.8335 -1.0638 -1.0666 -0.7300 -1.0017 -0.7578 -0.9572 -0.6838 -0.9199 -0.6467 -0.9997 -0.9710 -0.6750 -0.9401 -0.7307 -0.9295 -0.7509 -0.9242 -0.9757 -0.9216 -0.9416 -0.8583 2.1101 -0.7619 -0.9011 -0.9695 -0.9186 -0.7470 2.0705 1.9686 2.0233 1.9846 2.1311 2.0972 2.0666 1.9702 1.9748 2.1364 2.0999 2.0716 1.8969 1.9184 1.8985 1.8979 1.9688 1.9283 1.9711 1.9369 1.9831 1.9424 1.9815 1.9289 1.9321 1.9816 1.9377 1.9678 1.9518 1.9753 1.9551 1.9471 1.9548 1.9485 1.9618 2.5582 1.9685 1.9559 1.9474 1.9530 1.9755 6.0853 4.7579 6.0873 6.0770 6.1022 6.0915 6.0939 4.7561 4.7405 6.1050 6.0893 6.0905 5.1376 4.8719 5.1276 5.1305 4.7243 5.0439 4.7495 4.9884 4.6658 4.9482 4.6304 5.0412 5.0112 4.6594 4.9724 4.7262 4.9460 4.7373 4.9309 4.9931 4.9284 4.9595 4.8670 7.5111 4.7575 4.9085 4.9864 4.9347 4.7330 3.2792 0.0360 3.6557 3.6298 3.3492 3.3236 3.2909 0.0369 0.0381 3.3530 3.3184 3.2840 0.0382 0.0432 0.0377 0.0383 0.0369 0.0296 0.0372 0.0318 0.0348 0.0294 0.0347 0.0296 0.0277 0.0340 0.0300 0.0367 0.0317 0.0383 0.0382 0.0354 0.0383 0.0335 0.0294 0.8205 0.0359 0.0367 0.0357 0.0309 0.0384 14.0274 0.0000 0.0000 0.0000 14.0276 14.0286 14.0272 0.0000 0.0000 14.0275 14.0285 14.0273 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 W O Mo Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.473135 -0.798579 3.140440 3.159301 2.483912 2.493931 2.465397 -0.792508 -0.776714 2.483684 2.493992 2.469149 -1.044481 -0.921893 -1.090023 -1.066593 -0.781909 -0.959333 -0.786131 -0.941952 -0.951845 -1.084524 -0.931964 -0.957836 -1.064652 -0.946378 -1.040579 -0.785294 -0.929363 -0.773636 -0.889949 -0.923255 -0.887399 -1.010646 -1.064904 1.969257 -0.797991 -0.958941 -0.918726 -0.984383 -0.769819 1.951242 -0.685042 2.348309 2.359924 1.951961 1.947638 1.955196 -0.669542 -0.642490 1.958949 1.948857 1.951450 -0.784301 -0.825059 -0.853293 -0.828597 -0.671128 -0.706102 -0.663342 -0.711480 -0.706500 -0.827870 -0.703075 -0.707091 -0.814103 -0.712067 -0.808148 -0.677394 -0.770897 -0.641231 -0.728577 -0.736126 -0.722746 -0.815965 -0.857214 1.572620 -0.678558 -0.792088 -0.735663 -0.829614 -0.640846 2.046594 -0.666757 2.438651 2.434273 2.034762 2.032823 2.047763 -0.640321 -0.624153 2.038842 2.030968 2.044515 -0.829256 -0.787173 -0.868571 -0.866054 -0.676538 -0.808778 -0.629975 -0.798320 -0.674014 -0.908047 -0.710513 -0.808081 -0.915319 -0.697943 -0.887281 -0.683197 -0.816510 -0.623357 -0.753747 -0.793499 -0.740817 -0.871800 -0.898487 1.572611 -0.655695 -0.812488 -0.782514 -0.867830 -0.624766 -0.42976904 1.13987611 -11.82795837 11.89052641 -12.94666576 3.60242449 -4.02069813 -5.31138702 -4.15290996 18.25805279 -303.0720 314.8990 -58.7584 -296.0449 -11.6041 -354.5804 Mar27-2024 21:03:17 Nodes: 1 Procs: 1 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 0 Mar27-2024 21:03:18 Nodes: 1 Procs: 1 Mar27-2024 21:03:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Mar27-2024 21:03:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 21:03:21 Nodes: 1 Procs: 1 Mar27-2024 21:03:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 21:03:24 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.28671476 -12.74291933 -12.56326053 -12.92867546 -12.97439969 -12.99173915 -13.00154540 -13.01469583 -13.01935038 -13.02414669 -13.02588928 -13.02715284 -13.02762252 -13.02835262 -13.02884776 -13.02918278 -13.02962919 -13.02990379 -13.03009049 -13.03038974 -13.03043666 -13.03048596 -13.03050323 -13.03052775 -13.03055056 -13.03057538 -13.03059201 GEOMETRY CONVERGED