ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 08:21:17 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 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 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 08:21:18 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.82 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 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 0 Apr05-2024 08:21:18 Nodes: 1 Procs: 1 Apr05-2024 08:21:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 08:21:20 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.52 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 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 0 Apr05-2024 08:21:18 Nodes: 1 Procs: 1 Apr05-2024 08:21:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 08:21:20 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) 1.32 0.04 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 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 0 Apr05-2024 08:21:18 Nodes: 1 Procs: 1 Apr05-2024 08:21:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Apr05-2024 08:21:21 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 08:21:23 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1917.8151609999977 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.286 -7.245 -7.192 -7.133 -7.022 -6.959 -6.930 -6.864 -6.460 -6.446 -4.026 -3.993 -3.788 -3.615 -3.461 -3.359 -3.170 -3.068 -3.018 -2.953 A A A A A A A A A A A A A A A A A A A A 0.00000000057675 0.00049540776576 0.00030725880653 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 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 15 -0.867393 -3.584599 0.505306 1.000400 3.197086 -0.349476 -2.154634 0.249069 2.967516 -2.651048 2.526503 0.500427 0.856532 -1.973071 2.962291 3.545244 1.043093 0.524071 3.628568 -3.582044 -0.289790 1.767991 2.344641 4.551366 -3.602688 3.958276 0.323712 0.406437 -1.394811 0.577657 -0.060384 -0.021930 -1.573309 1.009398 1.072805 0.520282 -1.432990 0.357635 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2.526503 0.500427 Rho 0.4361416E+07 3,-3 5 3 -3 0.856532 -1.973071 2.962291 Rho 0.4361414E+07 3,-3 6 3 -3 3.545244 1.043093 0.524071 Rho 0.4361416E+07 3,-3 7 3 -3 3.628568 -3.582044 -0.289790 Rho 0.3194984E+03 3,-3 8 3 -3 1.767991 2.344641 4.551366 Rho 0.3194976E+03 3,-3 9 3 -3 -3.602688 3.958276 0.323712 Rho 0.3193854E+03 3,-3 10 3 -3 0.406437 -1.394811 0.577657 Rho 0.3188057E+03 3,-3 11 3 -3 -0.060384 -0.021930 -1.573309 Rho 0.3190448E+03 3,-3 12 3 -3 1.009398 1.072805 0.520282 Rho 0.3188033E+03 3,-3 13 3 -3 -1.432990 0.357635 0.584510 Rho 0.3188090E+03 3,-3 14 3 -3 -2.956185 -0.786302 -2.025891 Rho 0.3195310E+03 3,-3 15 3 -3 3.195077 -0.733080 0.112262 Rho 0.3188390E+03 3,-3 16 3 -3 1.136808 -2.686235 4.517331 Rho 0.3193540E+03 3,-3 17 3 -3 1.518584 -0.262858 3.186455 Rho 0.3189353E+03 3,-3 18 3 -3 -2.902816 0.360446 4.526931 Rho 0.3193571E+03 3,-3 19 3 -3 -0.983149 -1.171065 3.180233 Rho 0.3188826E+03 3,-3 20 3 -3 0.803665 2.932934 -2.054194 Rho 0.3193729E+03 3,-3 21 3 -3 -2.223316 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2.304953 -2.470962 -0.318882 Rho 0.1240644E+06 3,-3 39 3 -3 1.285108 1.750477 3.007271 Rho 0.1240647E+06 3,-3 40 3 -3 -3.302597 -0.766498 -0.333331 Rho 0.1240644E+06 3,-3 41 3 -3 -0.016536 -0.000589 -0.085364 Rho 0.2439634E+04 3,-3 42 3 -1 -3.347039 -0.628491 0.843794 Rho 0.5997428E-01 |GRAD(Rho)| 0.8828488E-15 GRAD(Rho)x -0.4816062E-15 GRAD(Rho)y 0.4295967E-15 GRAD(Rho)z 0.6024319E-15 Laplacian 0.2388728E+00 (-1/4)Del**2(Rho)) -0.5971820E-01 Diamond 0.1571561E+00 Metallicity 0.2650869E+01 Ellipticity 0.1017773E-01 Gb(Abramov) 0.6619632E-01 Vb(Abramov) -0.7267444E-01 Hb(Abramov) -0.6478119E-02 Ex_ueg -0.1733825E-01 Ec_ueg -0.2973211E-02 Delta_ex -0.2066072E-01 Delta_ec 0.7234044E-02 Delta_et -0.7999242E-01 Pxc 0.5831488E+01 Qxc -0.2856040E+01 3,-1 43 3 -1 -3.469250 0.294248 -0.337118 Rho 0.1017345E+00 |GRAD(Rho)| 0.5189680E-14 GRAD(Rho)x 0.4566829E-15 GRAD(Rho)y -0.5168812E-14 GRAD(Rho)z -0.8720723E-16 Laplacian 0.3942211E+00 (-1/4)Del**2(Rho)) -0.9855528E-01 Diamond 0.5066009E+00 Metallicity 0.3875432E+01 Ellipticity 0.2177626E-01 Gb(Abramov) 0.1293609E+00 Vb(Abramov) -0.1601665E+00 Hb(Abramov) -0.3080562E-01 Ex_ueg -0.3507593E-01 Ec_ueg -0.5430239E-02 Delta_ex -0.3867291E-01 Delta_ec 0.1113089E-01 Delta_et -0.1389648E+00 Pxc 0.6459371E+01 Qxc -0.3474377E+01 3,-1 44 3 -1 -1.763749 0.301176 1.740111 Rho 0.3823951E-01 |GRAD(Rho)| 0.2293569E-16 GRAD(Rho)x 0.1513955E-16 GRAD(Rho)y 0.6627702E-17 GRAD(Rho)z -0.1590326E-16 Laplacian 0.1456311E+00 (-1/4)Del**2(Rho)) -0.3640779E-01 Diamond 0.4923344E-01 Metallicity 0.2053743E+01 Ellipticity 0.1155007E+00 Gb(Abramov) 0.3673390E-01 Vb(Abramov) -0.3706001E-01 Hb(Abramov) -0.3261126E-03 Ex_ueg -0.9514841E-02 Ec_ueg -0.1775938E-02 Delta_ex -0.1108650E-01 Delta_ec 0.4123173E-02 Delta_et -0.4046248E-01 Pxc 0.5357643E+01 Qxc -0.2688828E+01 3,-1 45 3 -1 -1.289984 0.876405 3.083191 Rho 0.1104201E+00 |GRAD(Rho)| 0.5528747E-13 GRAD(Rho)x 0.4450703E-13 GRAD(Rho)y 0.3226157E-13 GRAD(Rho)z 0.5917664E-14 Laplacian 0.4643782E+00 (-1/4)Del**2(Rho)) -0.1160945E+00 Diamond 0.6574820E+00 Metallicity 0.3771275E+01 Ellipticity 0.3287754E-01 Gb(Abramov) 0.1503671E+00 Vb(Abramov) -0.1846397E+00 Hb(Abramov) -0.3427256E-01 Ex_ueg -0.3912453E-01 Ec_ueg -0.5960475E-02 Delta_ex -0.4641808E-01 Delta_ec 0.1284240E-01 Delta_et -0.1628535E+00 Pxc 0.6563996E+01 Qxc -0.3614439E+01 3,-1 46 3 +1 -1.608351 -0.374022 -1.153322 Rho 0.7810274E-02 |GRAD(Rho)| 0.3922975E-14 GRAD(Rho)x -0.5074293E-15 GRAD(Rho)y 0.1045261E-14 GRAD(Rho)z 0.3746955E-14 Laplacian 0.2900982E-01 (-1/4)Del**2(Rho)) -0.7252455E-02 Diamond 0.8671768E-03 Metallicity 0.7303179E+00 Ellipticity -0.1927996E+01 Gb(Abramov) 0.5717736E-02 Vb(Abramov) -0.4183018E-02 Hb(Abramov) 0.1534719E-02 Ex_ueg -0.1144476E-02 Ec_ueg -0.2697853E-03 Delta_ex -0.1388935E-02 Delta_ec 0.5786127E-03 Delta_et -0.3715463E-02 Pxc 0.4242174E+01 Qxc -0.2400458E+01 3,+1 47 3 -1 -2.004403 1.413825 0.525070 Rho 0.3885177E-01 |GRAD(Rho)| 0.3920010E-15 GRAD(Rho)x -0.1893528E-15 GRAD(Rho)y 0.3430640E-15 GRAD(Rho)z 0.1083427E-16 Laplacian 0.1473091E+00 (-1/4)Del**2(Rho)) -0.3682729E-01 Diamond 0.5079800E-01 Metallicity 0.2084818E+01 Ellipticity 0.6403614E-01 Gb(Abramov) 0.3734789E-01 Vb(Abramov) -0.3786849E-01 Hb(Abramov) -0.5206034E-03 Ex_ueg -0.9718506E-02 Ec_ueg -0.1808608E-02 Delta_ex -0.1125334E-01 Delta_ec 0.4160452E-02 Delta_et -0.4100112E-01 Pxc 0.5373472E+01 Qxc -0.2704836E+01 3,-1 48 3 +1 -2.093067 1.108687 1.511597 Rho 0.2110991E-01 |GRAD(Rho)| 0.2723654E-16 GRAD(Rho)x 0.1795075E-16 GRAD(Rho)y 0.1235752E-16 GRAD(Rho)z -0.1633682E-16 Laplacian 0.7448622E-01 (-1/4)Del**2(Rho)) -0.1862156E-01 Diamond 0.6555556E-02 Metallicity 0.1491699E+01 Ellipticity -0.2349084E+01 Gb(Abramov) 0.1704400E-01 Vb(Abramov) -0.1546644E-01 Hb(Abramov) 0.1577558E-02 Ex_ueg -0.4308906E-02 Ec_ueg -0.8949229E-03 Delta_ex -0.4270726E-02 Delta_ec 0.9811209E-03 Delta_et -0.8401660E-02 Pxc 0.4814835E+01 Qxc -0.4352905E+01 3,+1 49 3 +1 2.215569 -0.624294 1.589328 Rho 0.3909961E-02 |GRAD(Rho)| 0.1250684E-12 GRAD(Rho)x 0.4796536E-13 GRAD(Rho)y -0.9118245E-13 GRAD(Rho)z -0.7090273E-13 Laplacian 0.1581449E-01 (-1/4)Del**2(Rho)) -0.3953622E-02 Diamond 0.2223245E-03 Metallicity 0.4228426E+00 Ellipticity -0.1489949E+01 Gb(Abramov) 0.2914374E-02 Vb(Abramov) -0.1875127E-02 Hb(Abramov) 0.1039247E-02 Ex_ueg -0.4549338E-03 Ec_ueg -0.1003098E-03 Delta_ex -0.6954481E-03 Delta_ec 0.3996670E-03 Delta_et -0.2056169E-02 Pxc 0.4535286E+01 Qxc -0.1740069E+01 3,+1 50 3 +1 -0.507407 1.641934 0.219257 Rho 0.1073562E-01 |GRAD(Rho)| 0.4854169E-17 GRAD(Rho)x 0.2390327E-17 GRAD(Rho)y -0.4021712E-17 GRAD(Rho)z 0.1294266E-17 Laplacian 0.4692972E-01 (-1/4)Del**2(Rho)) -0.1173243E-01 Diamond 0.1745969E-02 Metallicity 0.7671449E+00 Ellipticity -0.1431721E+01 Gb(Abramov) 0.9321699E-02 Vb(Abramov) -0.6910968E-02 Hb(Abramov) 0.2410731E-02 Ex_ueg -0.1749127E-02 Ec_ueg -0.4015202E-03 Delta_ex -0.2284432E-02 Delta_ec 0.6878895E-03 Delta_et -0.4954872E-02 Pxc 0.4356263E+01 Qxc -0.3320930E+01 3,+1 51 3 +1 -0.669401 -0.709946 1.640992 Rho 0.7864649E-02 |GRAD(Rho)| 0.9935738E-16 GRAD(Rho)x -0.1553120E-16 GRAD(Rho)y -0.9202166E-16 GRAD(Rho)z -0.3409816E-16 Laplacian 0.3270089E-01 (-1/4)Del**2(Rho)) -0.8175221E-02 Diamond 0.7913756E-03 Metallicity 0.6554193E+00 Ellipticity -0.1368075E+01 Gb(Abramov) 0.6343181E-02 Vb(Abramov) -0.4511140E-02 Hb(Abramov) 0.1832041E-02 Ex_ueg -0.1155112E-02 Ec_ueg -0.2721995E-03 Delta_ex -0.1469025E-02 Delta_ec 0.4751692E-03 Delta_et -0.3161240E-02 Pxc 0.4243623E+01 Qxc -0.3091584E+01 3,+1 52 3 +3 1.977042 -0.497040 1.443259 Rho 0.3843713E-02 |GRAD(Rho)| 0.4705733E-11 GRAD(Rho)x 0.3188663E-11 GRAD(Rho)y -0.5956823E-12 GRAD(Rho)z -0.3409034E-11 Laplacian 0.1564139E-01 (-1/4)Del**2(Rho)) -0.3910346E-02 Diamond 0.1449208E-03 Metallicity 0.4155177E+00 Ellipticity -0.5384992E+00 Gb(Abramov) 0.2877701E-02 Vb(Abramov) -0.1845055E-02 Hb(Abramov) 0.1032646E-02 Ex_ueg -0.4446855E-03 Ec_ueg -0.9749755E-04 Delta_ex -0.5932168E-03 Delta_ec 0.2305511E-03 Delta_et -0.1264864E-02 Pxc 0.4560992E+01 Qxc -0.2573038E+01 3,+3 53 3 +3 0.018737 0.040649 1.946471 Rho 0.4114060E-02 |GRAD(Rho)| 0.3183313E-17 GRAD(Rho)x 0.1173988E-17 GRAD(Rho)y 0.1953258E-17 GRAD(Rho)z 0.2222614E-17 Laplacian 0.1675419E-01 (-1/4)Del**2(Rho)) -0.4188548E-02 Diamond 0.9972121E-04 Metallicity 0.4344508E+00 Ellipticity -0.8500504E-01 Gb(Abramov) 0.3095652E-02 Vb(Abramov) -0.2002756E-02 Hb(Abramov) 0.1092896E-02 Ex_ueg -0.4868695E-03 Ec_ueg -0.1089887E-03 Delta_ex -0.5607054E-03 Delta_ec 0.9553304E-04 Delta_et -0.6668772E-03 Pxc 0.4467155E+01 Qxc -0.5869230E+01 3,+3 54 3 +1 0.006080 0.010144 3.146530 Rho 0.1147558E-01 |GRAD(Rho)| 0.3740303E-16 GRAD(Rho)x 0.1991446E-16 GRAD(Rho)y 0.3158826E-16 GRAD(Rho)z 0.2140664E-17 Laplacian 0.5570901E-01 (-1/4)Del**2(Rho)) -0.1392725E-01 Diamond 0.2084123E-02 Metallicity 0.7221795E+00 Ellipticity -0.1252983E+01 Gb(Abramov) 0.1096117E-01 Vb(Abramov) -0.7995077E-02 Hb(Abramov) 0.2966088E-02 Ex_ueg -0.1911691E-02 Ec_ueg -0.4354142E-03 Delta_ex -0.2701558E-02 Delta_ec 0.7146146E-03 Delta_et -0.5306723E-02 Pxc 0.4390512E+01 Qxc -0.3780441E+01 3,+1 55 3 +1 -1.201351 -1.250217 0.223607 Rho 0.1007928E-01 |GRAD(Rho)| 0.1988633E-16 GRAD(Rho)x -0.8414425E-17 GRAD(Rho)y -0.1789950E-16 GRAD(Rho)z 0.2066760E-17 Laplacian 0.4319016E-01 (-1/4)Del**2(Rho)) -0.1079754E-01 Diamond 0.1506675E-02 Metallicity 0.7503737E+00 Ellipticity -0.1450361E+01 Gb(Abramov) 0.8548724E-02 Vb(Abramov) -0.6299909E-02 Hb(Abramov) 0.2248815E-02 Ex_ueg -0.1608019E-02 Ec_ueg -0.3716441E-03 Delta_ex -0.2080602E-02 Delta_ec 0.6542217E-03 Delta_et -0.4621109E-02 Pxc 0.4326770E+01 Qxc -0.3180271E+01 3,+1 56 3 -1 -1.539473 -0.408194 -1.614496 Rho 0.8383125E-02 |GRAD(Rho)| 0.3370852E-16 GRAD(Rho)x 0.3218048E-16 GRAD(Rho)y 0.9576555E-17 GRAD(Rho)z 0.2995109E-17 Laplacian 0.3225616E-01 (-1/4)Del**2(Rho)) -0.8064040E-02 Diamond 0.1828934E-02 Metallicity 0.7390555E+00 Ellipticity 0.6445580E+00 Gb(Abramov) 0.6369322E-02 Vb(Abramov) -0.4674604E-02 Hb(Abramov) 0.1694718E-02 Ex_ueg -0.1257746E-02 Ec_ueg -0.2952870E-03 Delta_ex -0.1928075E-02 Delta_ec 0.1282280E-02 Delta_et -0.8028704E-02 Pxc 0.4259402E+01 Qxc -0.1503630E+01 3,-1 57 3 -1 -0.034515 -0.009357 -0.694668 Rho 0.2341460E+00 |GRAD(Rho)| 0.2258247E-15 GRAD(Rho)x -0.1927924E-16 GRAD(Rho)y -0.1091970E-17 GRAD(Rho)z -0.2249976E-15 Laplacian 0.1111615E+01 (-1/4)Del**2(Rho)) -0.2779037E+00 Diamond 0.3913863E+01 Metallicity 0.5514042E+01 Ellipticity 0.3959237E-03 Gb(Abramov) 0.4406646E+00 Vb(Abramov) -0.6034255E+00 Hb(Abramov) -0.1627609E+00 Ex_ueg -0.1065861E+00 Ec_ueg -0.1403538E-01 Delta_ex -0.1339799E+00 Delta_ec 0.2569374E-01 Delta_et -0.3596736E+00 Pxc 0.7594103E+01 Qxc -0.5214497E+01 3,-1 58 3 -1 -0.584249 0.145762 0.188303 Rho 0.1815746E+00 |GRAD(Rho)| 0.3578547E-13 GRAD(Rho)x 0.3221100E-13 GRAD(Rho)y -0.8017083E-14 GRAD(Rho)z -0.1337076E-13 Laplacian 0.5265611E+00 (-1/4)Del**2(Rho)) -0.1316403E+00 Diamond 0.1495505E+01 Metallicity 0.7619438E+01 Ellipticity 0.1162053E-01 Gb(Abramov) 0.2549310E+00 Vb(Abramov) -0.3782217E+00 Hb(Abramov) -0.1232907E+00 Ex_ueg -0.7593789E-01 Ec_ueg -0.1049454E-01 Delta_ex -0.6048471E-01 Delta_ec 0.1483536E-01 Delta_et -0.2085157E+00 Pxc 0.7235946E+01 Qxc -0.4077063E+01 3,-1 59 3 -1 1.055816 -1.085590 -1.604856 Rho 0.8106190E-02 |GRAD(Rho)| 0.6628028E-13 GRAD(Rho)x 0.3677399E-13 GRAD(Rho)y -0.4078765E-13 GRAD(Rho)z 0.3710953E-13 Laplacian 0.3123132E-01 (-1/4)Del**2(Rho)) -0.7807829E-02 Diamond 0.1701851E-02 Metallicity 0.7217456E+00 Ellipticity 0.6943151E+00 Gb(Abramov) 0.6144430E-02 Vb(Abramov) -0.4481032E-02 Hb(Abramov) 0.1663399E-02 Ex_ueg -0.1202654E-02 Ec_ueg -0.2829401E-03 Delta_ex -0.1859410E-02 Delta_ec 0.1249666E-02 Delta_et -0.7742536E-02 Pxc 0.4250561E+01 Qxc -0.1487925E+01 3,-1 60 3 +3 -1.538302 -1.504918 1.491132 Rho 0.3778890E-02 |GRAD(Rho)| 0.4945059E-17 GRAD(Rho)x 0.4833170E-17 GRAD(Rho)y 0.7928228E-18 GRAD(Rho)z 0.6822850E-18 Laplacian 0.1543009E-01 (-1/4)Del**2(Rho)) -0.3857523E-02 Diamond 0.1670399E-03 Metallicity 0.4094351E+00 Ellipticity -0.8520720E+00 Gb(Abramov) 0.2834916E-02 Vb(Abramov) -0.1812310E-02 Hb(Abramov) 0.1022607E-02 Ex_ueg -0.4347145E-03 Ec_ueg -0.9474799E-04 Delta_ex -0.6197595E-03 Delta_ec 0.2932264E-03 Delta_et -0.1543241E-02 Pxc 0.4588113E+01 Qxc -0.2113587E+01 3,+3 61 3 +1 -0.259343 0.957269 1.647846 Rho 0.7229444E-02 |GRAD(Rho)| 0.4475475E-17 GRAD(Rho)x 0.3401684E-17 GRAD(Rho)y -0.2249720E-17 GRAD(Rho)z -0.1843144E-17 Laplacian 0.2958579E-01 (-1/4)Del**2(Rho)) -0.7396446E-02 Diamond 0.6579579E-03 Metallicity 0.6295616E+00 Ellipticity -0.1383187E+01 Gb(Abramov) 0.5707051E-02 Vb(Abramov) -0.4017655E-02 Hb(Abramov) 0.1689396E-02 Ex_ueg -0.1032424E-02 Ec_ueg -0.2440814E-03 Delta_ex -0.1312587E-02 Delta_ec 0.4496172E-03 Delta_et -0.2909881E-02 Pxc 0.4229836E+01 Qxc -0.2919343E+01 3,+1 62 3 +1 0.419059 1.507525 -1.349690 Rho 0.7450398E-02 |GRAD(Rho)| 0.2849617E-17 GRAD(Rho)x -0.2373386E-17 GRAD(Rho)y -0.9215718E-18 GRAD(Rho)z -0.1279867E-17 Laplacian 0.2756270E-01 (-1/4)Del**2(Rho)) -0.6890676E-02 Diamond 0.9600331E-03 Metallicity 0.7105432E+00 Ellipticity -0.3795848E+01 Gb(Abramov) 0.5409804E-02 Vb(Abramov) -0.3928933E-02 Hb(Abramov) 0.1480871E-02 Ex_ueg -0.1074709E-02 Ec_ueg -0.2538411E-03 Delta_ex -0.1407312E-02 Delta_ec 0.7320233E-03 Delta_et -0.4530453E-02 Pxc 0.4233788E+01 Qxc -0.1922497E+01 3,+1 63 3 -1 0.394414 1.491510 -1.530025 Rho 0.7481576E-02 |GRAD(Rho)| 0.1082999E-16 GRAD(Rho)x 0.6992257E-17 GRAD(Rho)y -0.4119968E-17 GRAD(Rho)z 0.7170981E-17 Laplacian 0.2789658E-01 (-1/4)Del**2(Rho)) -0.6974146E-02 Diamond 0.1214573E-02 Metallicity 0.7069423E+00 Ellipticity 0.2494765E+01 Gb(Abramov) 0.5471150E-02 Vb(Abramov) -0.3968155E-02 Hb(Abramov) 0.1502996E-02 Ex_ueg -0.1080710E-02 Ec_ueg -0.2552201E-03 Delta_ex -0.1554455E-02 Delta_ec 0.9708734E-03 Delta_et -0.5913146E-02 Pxc 0.4234424E+01 Qxc -0.1601090E+01 3,-1 64 3 -1 0.325519 1.570696 3.103423 Rho 0.1647463E+00 |GRAD(Rho)| 0.6366120E-13 GRAD(Rho)x 0.5687372E-13 GRAD(Rho)y 0.2857905E-13 GRAD(Rho)z -0.1168702E-14 Laplacian 0.6806491E+00 (-1/4)Del**2(Rho)) -0.1701623E+00 Diamond 0.1523499E+01 Metallicity 0.5012443E+01 Ellipticity 0.2842312E-01 Gb(Abramov) 0.2555963E+00 Vb(Abramov) -0.3410303E+00 Hb(Abramov) -0.8543404E-01 Ex_ueg -0.6670208E-01 Ec_ueg -0.9394080E-02 Delta_ex -0.7463232E-01 Delta_ec 0.1654841E-01 Delta_et -0.2221721E+00 Pxc 0.7100438E+01 Qxc -0.4509939E+01 3,-1 65 3 +1 1.141372 1.916391 1.474335 Rho 0.2566263E-01 |GRAD(Rho)| 0.3110325E-16 GRAD(Rho)x 0.9312974E-17 GRAD(Rho)y -0.2927004E-16 GRAD(Rho)z -0.4893361E-17 Laplacian 0.1006343E+00 (-1/4)Del**2(Rho)) -0.2515859E-01 Diamond 0.1386282E-01 Metallicity 0.1528864E+01 Ellipticity -0.4356057E+01 Gb(Abramov) 0.2318307E-01 Vb(Abramov) -0.2120755E-01 Hb(Abramov) 0.1975520E-02 Ex_ueg -0.5590533E-02 Ec_ueg -0.1122134E-02 Delta_ex -0.6325727E-02 Delta_ec 0.1748563E-02 Delta_et -0.1552505E-01 Pxc 0.4982055E+01 Qxc -0.3617672E+01 3,+1 66 3 +1 1.104269 2.241745 1.042884 Rho 0.2576717E-01 |GRAD(Rho)| 0.7349887E-17 GRAD(Rho)x 0.2149316E-18 GRAD(Rho)y 0.4411413E-17 GRAD(Rho)z 0.5874868E-17 Laplacian 0.1031730E+00 (-1/4)Del**2(Rho)) -0.2579326E-01 Diamond 0.1497662E-01 Metallicity 0.1501383E+01 Ellipticity -0.5166321E+01 Gb(Abramov) 0.2364977E-01 Vb(Abramov) -0.2150627E-01 Hb(Abramov) 0.2143493E-02 Ex_ueg -0.5620919E-02 Ec_ueg -0.1127417E-02 Delta_ex -0.6563726E-02 Delta_ec 0.1920130E-02 Delta_et -0.1703920E-01 Pxc 0.4985661E+01 Qxc -0.3418377E+01 3,+1 67 3 +1 1.951363 1.294980 1.548865 Rho 0.1753897E-01 |GRAD(Rho)| 0.4816196E-16 GRAD(Rho)x -0.2680699E-16 GRAD(Rho)y -0.1543656E-16 GRAD(Rho)z -0.3691439E-16 Laplacian 0.6095137E-01 (-1/4)Del**2(Rho)) -0.1523784E-01 Diamond 0.3920923E-02 Metallicity 0.1338556E+01 Ellipticity -0.1943780E+01 Gb(Abramov) 0.1355801E-01 Vb(Abramov) -0.1187818E-01 Hb(Abramov) 0.1679830E-02 Ex_ueg -0.3365559E-02 Ec_ueg -0.7209478E-03 Delta_ex -0.3282212E-02 Delta_ec 0.7304443E-03 Delta_et -0.6033188E-02 Pxc 0.4668242E+01 Qxc -0.4493446E+01 3,+1 68 3 -1 1.135984 1.408241 1.727057 Rho 0.2919355E-01 |GRAD(Rho)| 0.4218079E-14 GRAD(Rho)x 0.2311905E-14 GRAD(Rho)y 0.3172649E-15 GRAD(Rho)z -0.3513777E-14 Laplacian 0.1147024E+00 (-1/4)Del**2(Rho)) -0.2867561E-01 Diamond 0.2717001E-01 Metallicity 0.1662846E+01 Ellipticity 0.2664805E+00 Gb(Abramov) 0.2706426E-01 Vb(Abramov) -0.2545291E-01 Hb(Abramov) 0.1611351E-02 Ex_ueg -0.6638972E-02 Ec_ueg -0.1302085E-02 Delta_ex -0.8196247E-02 Delta_ec 0.3301849E-02 Delta_et -0.3010502E-01 Pxc 0.5098725E+01 Qxc -0.2482321E+01 3,-1 69 3 -1 1.121963 2.101375 1.241591 Rho 0.2591365E-01 |GRAD(Rho)| 0.3756561E-16 GRAD(Rho)x 0.4399588E-17 GRAD(Rho)y 0.3390097E-16 GRAD(Rho)z -0.1557378E-16 Laplacian 0.1091567E+00 (-1/4)Del**2(Rho)) -0.2728917E-01 Diamond 0.1873579E-01 Metallicity 0.1432552E+01 Ellipticity 0.6749564E+01 Gb(Abramov) 0.2470831E-01 Vb(Abramov) -0.2212744E-01 Hb(Abramov) 0.2580865E-02 Ex_ueg -0.5663563E-02 Ec_ueg -0.1134824E-02 Delta_ex -0.7241223E-02 Delta_ec 0.2542890E-02 Delta_et -0.2250161E-01 Pxc 0.4990697E+01 Qxc -0.2847636E+01 3,-1 70 3 -1 1.282702 2.512266 2.418427 Rho 0.1905676E+00 |GRAD(Rho)| 0.9119229E-16 GRAD(Rho)x 0.3887468E-16 GRAD(Rho)y 0.7974307E-16 GRAD(Rho)z -0.2111484E-16 Laplacian 0.7048192E+00 (-1/4)Del**2(Rho)) -0.1762048E+00 Diamond 0.1898106E+01 Metallicity 0.6169983E+01 Ellipticity 0.5606861E-01 Gb(Abramov) 0.2986667E+00 Vb(Abramov) -0.4211285E+00 Hb(Abramov) -0.1224619E+00 Ex_ueg -0.8099358E-01 Ec_ueg -0.1108929E-01 Delta_ex -0.8030943E-01 Delta_ec 0.1673492E-01 Delta_et -0.2288556E+00 Pxc 0.7303763E+01 Qxc -0.4798914E+01 3,-1 71 3 -1 1.544391 2.068927 3.833359 Rho 0.2362508E+00 |GRAD(Rho)| 0.1007740E-13 GRAD(Rho)x 0.8335834E-14 GRAD(Rho)y 0.3029315E-14 GRAD(Rho)z 0.4784476E-14 Laplacian 0.8307881E+00 (-1/4)Del**2(Rho)) -0.2076970E+00 Diamond 0.2904780E+01 Metallicity 0.7488791E+01 Ellipticity 0.8146495E-02 Gb(Abramov) 0.3976980E+00 Vb(Abramov) -0.5876989E+00 Hb(Abramov) -0.1900009E+00 Ex_ueg -0.1078656E+00 Ec_ueg -0.1418033E-01 Delta_ex -0.1000823E+00 Delta_ec 0.1864872E-01 Delta_et -0.2590808E+00 Pxc 0.7606704E+01 Qxc -0.5366713E+01 3,-1 72 3 +1 2.115877 1.608930 0.183253 Rho 0.2789255E-01 |GRAD(Rho)| 0.2588783E-16 GRAD(Rho)x 0.2322810E-16 GRAD(Rho)y 0.8638805E-17 GRAD(Rho)z 0.7483734E-17 Laplacian 0.1080623E+00 (-1/4)Del**2(Rho)) -0.2701557E-01 Diamond 0.1561339E-01 Metallicity 0.1635884E+01 Ellipticity -0.3580180E+01 Gb(Abramov) 0.2537611E-01 Vb(Abramov) -0.2373664E-01 Hb(Abramov) 0.1639465E-02 Ex_ueg -0.6247448E-02 Ec_ueg -0.1235424E-02 Delta_ex -0.6844068E-02 Delta_ec 0.1696313E-02 Delta_et -0.1539690E-01 Pxc 0.5056927E+01 Qxc -0.4034674E+01 3,+1 73 3 -1 0.982862 2.088456 0.087934 Rho 0.6154522E-01 |GRAD(Rho)| 0.1021204E-15 GRAD(Rho)x 0.2324436E-16 GRAD(Rho)y 0.7492853E-16 GRAD(Rho)z -0.6537570E-16 Laplacian 0.2328839E+00 (-1/4)Del**2(Rho)) -0.5822099E-01 Diamond 0.1546444E+00 Metallicity 0.2838774E+01 Ellipticity 0.2376135E-01 Gb(Abramov) 0.6636003E-01 Vb(Abramov) -0.7449908E-01 Hb(Abramov) -0.8139045E-02 Ex_ueg -0.1794641E-01 Ec_ueg -0.3062343E-02 Delta_ex -0.2014331E-01 Delta_ec 0.6814925E-02 Delta_et -0.7574207E-01 Pxc 0.5860351E+01 Qxc -0.2955764E+01 3,-1 74 3 +1 1.690473 -0.395728 0.241160 Rho 0.9766637E-02 |GRAD(Rho)| 0.1172784E-16 GRAD(Rho)x -0.3530433E-17 GRAD(Rho)y -0.1013602E-16 GRAD(Rho)z -0.4726444E-17 Laplacian 0.4209020E-01 (-1/4)Del**2(Rho)) -0.1052255E-01 Diamond 0.1401117E-02 Metallicity 0.7305904E+00 Ellipticity -0.1429923E+01 Gb(Abramov) 0.8296312E-02 Vb(Abramov) -0.6070074E-02 Hb(Abramov) 0.2226238E-02 Ex_ueg -0.1541861E-02 Ec_ueg -0.3574764E-03 Delta_ex -0.2009446E-02 Delta_ec 0.6338871E-03 Delta_et -0.4443651E-02 Pxc 0.4313182E+01 Qxc -0.3170037E+01 3,+1 75 3 -1 2.760040 -1.553854 -0.087988 Rho 0.1112466E+00 |GRAD(Rho)| 0.9784760E-14 GRAD(Rho)x -0.2501078E-14 GRAD(Rho)y 0.9386352E-14 GRAD(Rho)z 0.1175816E-14 Laplacian 0.4729734E+00 (-1/4)Del**2(Rho)) -0.1182434E+00 Diamond 0.6781460E+00 Metallicity 0.3749047E+01 Ellipticity 0.2771827E-01 Gb(Abramov) 0.1527122E+00 Vb(Abramov) -0.1871811E+00 Hb(Abramov) -0.3446886E-01 Ex_ueg -0.3951548E-01 Ec_ueg -0.6011226E-02 Delta_ex -0.4739668E-01 Delta_ec 0.1312308E-01 Delta_et -0.1667393E+00 Pxc 0.6573614E+01 Qxc -0.3611705E+01 3,-1 76 3 -1 2.206884 -2.578984 0.843323 Rho 0.6457130E-01 |GRAD(Rho)| 0.6925951E-13 GRAD(Rho)x -0.4357242E-13 GRAD(Rho)y 0.2923401E-13 GRAD(Rho)z 0.4520726E-13 Laplacian 0.2585238E+00 (-1/4)Del**2(Rho)) -0.6463095E-01 Diamond 0.1865688E+00 Metallicity 0.2770204E+01 Ellipticity 0.6359000E-02 Gb(Abramov) 0.7292746E-01 Vb(Abramov) -0.8122397E-01 Hb(Abramov) -0.8296508E-02 Ex_ueg -0.1913247E-01 Ec_ueg -0.3234885E-02 Delta_ex -0.2274009E-01 Delta_ec 0.7743998E-02 Delta_et -0.8720304E-01 Pxc 0.5914422E+01 Qxc -0.2936480E+01 3,-1 77 3 -1 -3.166470 3.301738 0.404515 Rho 0.2497861E+00 |GRAD(Rho)| 0.1564882E-15 GRAD(Rho)x 0.8944668E-17 GRAD(Rho)y 0.1444157E-15 GRAD(Rho)z -0.5960401E-16 Laplacian 0.9115111E+00 (-1/4)Del**2(Rho)) -0.2278778E+00 Diamond 0.3362506E+01 Metallicity 0.7489709E+01 Ellipticity 0.4966783E-02 Gb(Abramov) 0.4363749E+00 Vb(Abramov) -0.6448720E+00 Hb(Abramov) -0.2084971E+00 Ex_ueg -0.1161830E+00 Ec_ueg -0.1511822E-01 Delta_ex -0.1111856E+00 Delta_ec 0.1971502E-01 Delta_et -0.2725562E+00 Pxc 0.7684969E+01 Qxc -0.5639640E+01 3,-1 78 3 -1 -2.725699 -1.610453 -0.115406 Rho 0.1137680E+00 |GRAD(Rho)| 0.1745121E-15 GRAD(Rho)x 0.3744563E-16 GRAD(Rho)y -0.1544853E-15 GRAD(Rho)z 0.7201813E-16 Laplacian 0.4855200E+00 (-1/4)Del**2(Rho)) -0.1213800E+00 Diamond 0.7151267E+00 Metallicity 0.3791169E+01 Ellipticity 0.2779227E-01 Gb(Abramov) 0.1576153E+00 Vb(Abramov) -0.1938507E+00 Hb(Abramov) -0.3623535E-01 Ex_ueg -0.4071415E-01 Ec_ueg -0.6166365E-02 Delta_ex -0.4891075E-01 Delta_ec 0.1340168E-01 Delta_et -0.1709909E+00 Pxc 0.6602618E+01 Qxc -0.3649598E+01 3,-1 79 3 +1 -1.600613 -1.550574 1.533776 Rho 0.3780477E-02 |GRAD(Rho)| 0.6165690E-17 GRAD(Rho)x -0.6488272E-18 GRAD(Rho)y -0.9160661E-18 GRAD(Rho)z -0.6062638E-17 Laplacian 0.1539818E-01 (-1/4)Del**2(Rho)) -0.3849546E-02 Diamond 0.1865409E-03 Metallicity 0.4105707E+00 Ellipticity -0.1146353E+01 Gb(Abramov) 0.2829782E-02 Vb(Abramov) -0.1810019E-02 Hb(Abramov) 0.1019764E-02 Ex_ueg -0.4349578E-03 Ec_ueg -0.9481525E-04 Delta_ex -0.6451613E-03 Delta_ec 0.3401606E-03 Delta_et -0.1757933E-02 Pxc 0.4587425E+01 Qxc -0.1896638E+01 3,+1 80 3 -1 -2.323994 -0.202102 0.126665 Rho 0.4997660E-01 |GRAD(Rho)| 0.2657004E-14 GRAD(Rho)x -0.2231426E-14 GRAD(Rho)y -0.8611784E-15 GRAD(Rho)z -0.1157057E-14 Laplacian 0.1879801E+00 (-1/4)Del**2(Rho)) -0.4699502E-01 Diamond 0.9635318E-01 Metallicity 0.2485684E+01 Ellipticity 0.2310834E-01 Gb(Abramov) 0.5079914E-01 Vb(Abramov) -0.5460326E-01 Hb(Abramov) -0.3804122E-02 Ex_ueg -0.1359588E-01 Ec_ueg -0.2413581E-02 Delta_ex -0.1551965E-01 Delta_ec 0.5687439E-02 Delta_et -0.5999012E-01 Pxc 0.5633075E+01 Qxc -0.2728759E+01 3,-1 81 3 -1 -0.115053 -1.543137 3.067247 Rho 0.1141415E+00 |GRAD(Rho)| 0.1064662E-15 GRAD(Rho)x 0.6880618E-16 GRAD(Rho)y -0.6575009E-16 GRAD(Rho)z 0.4772522E-16 Laplacian 0.4828203E+00 (-1/4)Del**2(Rho)) -0.1207051E+00 Diamond 0.7120692E+00 Metallicity 0.3833250E+01 Ellipticity 0.3135442E-01 Gb(Abramov) 0.1575855E+00 Vb(Abramov) -0.1944659E+00 Hb(Abramov) -0.3688043E-01 Ex_ueg -0.4089247E-01 Ec_ueg -0.6189385E-02 Delta_ex -0.4864927E-01 Delta_ec 0.1326878E-01 Delta_et -0.1693255E+00 Pxc 0.6606871E+01 Qxc -0.3666446E+01 3,-1 82 3 -1 -0.223426 -2.444943 0.523516 Rho 0.3510945E-01 |GRAD(Rho)| 0.3654379E-13 GRAD(Rho)x -0.1785805E-13 GRAD(Rho)y -0.3184662E-13 GRAD(Rho)z 0.1526943E-14 Laplacian 0.1310600E+00 (-1/4)Del**2(Rho)) -0.3276499E-01 Diamond 0.3896398E-01 Metallicity 0.1979323E+01 Ellipticity 0.8564556E-01 Gb(Abramov) 0.3265207E-01 Vb(Abramov) -0.3253916E-01 Hb(Abramov) 0.1129160E-03 Ex_ueg -0.8490836E-02 Ec_ueg -0.1610047E-02 Delta_ex -0.9734151E-02 Delta_ec 0.3653164E-02 Delta_et -0.3503333E-01 Pxc 0.5273658E+01 Qxc -0.2664581E+01 3,-1 83 3 +1 0.072549 -2.369182 1.484356 Rho 0.2022470E-01 |GRAD(Rho)| 0.4812079E-15 GRAD(Rho)x 0.8867289E-16 GRAD(Rho)y -0.3107760E-15 GRAD(Rho)z -0.3565340E-15 Laplacian 0.7120845E-01 (-1/4)Del**2(Rho)) -0.1780211E-01 Diamond 0.6027191E-02 Metallicity 0.1452842E+01 Ellipticity -0.2396920E+01 Gb(Abramov) 0.1617869E-01 Vb(Abramov) -0.1455526E-01 Hb(Abramov) 0.1623427E-02 Ex_ueg -0.4069689E-02 Ec_ueg -0.8514295E-03 Delta_ex -0.4052565E-02 Delta_ec 0.9688742E-03 Delta_et -0.8201284E-02 Pxc 0.4779831E+01 Qxc -0.4182756E+01 3,+1 84 3 -1 -0.002223 -3.682584 0.035371 Rho 0.1817540E+00 |GRAD(Rho)| 0.1527608E-15 GRAD(Rho)x -0.5561957E-16 GRAD(Rho)y 0.7436272E-16 GRAD(Rho)z 0.1212951E-15 Laplacian 0.7006124E+00 (-1/4)Del**2(Rho)) -0.1751531E+00 Diamond 0.1796744E+01 Metallicity 0.5735994E+01 Ellipticity 0.5385442E-01 Gb(Abramov) 0.2842149E+00 Vb(Abramov) -0.3932768E+00 Hb(Abramov) -0.1090618E+00 Ex_ueg -0.7603795E-01 Ec_ueg -0.1050636E-01 Delta_ex -0.7898978E-01 Delta_ec 0.1704336E-01 Delta_et -0.2326049E+00 Pxc 0.7237329E+01 Qxc -0.4634636E+01 3,-1 85 3 +1 0.627062 -2.564048 0.101431 Rho 0.2639204E-01 |GRAD(Rho)| 0.9367105E-17 GRAD(Rho)x -0.7521009E-17 GRAD(Rho)y -0.1049714E-17 GRAD(Rho)z 0.5484083E-17 Laplacian 0.1057175E+00 (-1/4)Del**2(Rho)) -0.2642937E-01 Diamond 0.1641358E-01 Metallicity 0.1524947E+01 Ellipticity -0.9781312E+01 Gb(Abramov) 0.2433681E-01 Vb(Abramov) -0.2224425E-01 Hb(Abramov) 0.2092560E-02 Ex_ueg -0.5803397E-02 Ec_ueg -0.1159053E-02 Delta_ex -0.6824227E-02 Delta_ec 0.2067384E-02 Delta_et -0.1843895E-01 Pxc 0.5007015E+01 Qxc -0.3300899E+01 3,+1 86 3 -1 0.182136 -2.760770 2.570913 Rho 0.9151883E-01 |GRAD(Rho)| 0.5386428E-13 GRAD(Rho)x -0.2344809E-13 GRAD(Rho)y -0.7362546E-15 GRAD(Rho)z -0.4848717E-13 Laplacian 0.3682258E+00 (-1/4)Del**2(Rho)) -0.9205645E-01 Diamond 0.4137429E+00 Metallicity 0.3478161E+01 Ellipticity 0.2296044E-01 Gb(Abramov) 0.1147355E+00 Vb(Abramov) -0.1374145E+00 Hb(Abramov) -0.2267904E-01 Ex_ueg -0.3046017E-01 Ec_ueg -0.4814223E-02 Delta_ex -0.3519919E-01 Delta_ec 0.1054508E-01 Delta_et -0.1287265E+00 Pxc 0.6327120E+01 Qxc -0.3337972E+01 3,-1 87 3 -1 1.542953 -2.361288 2.384327 Rho 0.1970112E+00 |GRAD(Rho)| 0.1092729E-15 GRAD(Rho)x -0.3680866E-16 GRAD(Rho)y -0.9595189E-16 GRAD(Rho)z -0.3713392E-16 Laplacian 0.7421109E+00 (-1/4)Del**2(Rho)) -0.1855277E+00 Diamond 0.2083195E+01 Metallicity 0.6193876E+01 Ellipticity 0.4946161E-01 Gb(Abramov) 0.3152078E+00 Vb(Abramov) -0.4448878E+00 Hb(Abramov) -0.1296800E+00 Ex_ueg -0.8466545E-01 Ec_ueg -0.1151825E-01 Delta_ex -0.8529864E-01 Delta_ec 0.1750203E-01 Delta_et -0.2401841E+00 Pxc 0.7350546E+01 Qxc -0.4873644E+01 3,-1 88 3 -1 0.618988 -1.656651 1.733921 Rho 0.3794302E-01 |GRAD(Rho)| 0.7067030E-16 GRAD(Rho)x -0.1114304E-16 GRAD(Rho)y 0.1779436E-16 GRAD(Rho)z -0.6747952E-16 Laplacian 0.1445673E+00 (-1/4)Del**2(Rho)) -0.3614181E-01 Diamond 0.4841304E-01 Metallicity 0.2042191E+01 Ellipticity 0.1196689E+00 Gb(Abramov) 0.3639596E-01 Vb(Abramov) -0.3665010E-01 Hb(Abramov) -0.2541437E-03 Ex_ueg -0.9416603E-02 Ec_ueg -0.1760142E-02 Delta_ex -0.1098753E-01 Delta_ec 0.4099287E-02 Delta_et -0.4014481E-01 Pxc 0.5349910E+01 Qxc -0.2680351E+01 3,-1 89 3 +1 1.067199 -1.163024 -1.175306 Rho 0.7638171E-02 |GRAD(Rho)| 0.3609183E-15 GRAD(Rho)x -0.3837272E-16 GRAD(Rho)y -0.9821606E-16 GRAD(Rho)z 0.3451712E-15 Laplacian 0.2885465E-01 (-1/4)Del**2(Rho)) -0.7213664E-02 Diamond 0.8771783E-03 Metallicity 0.7074779E+00 Ellipticity -0.2002230E+01 Gb(Abramov) 0.5659694E-02 Vb(Abramov) -0.4105724E-02 Hb(Abramov) 0.1553970E-02 Ex_ueg -0.1110975E-02 Ec_ueg -0.2621529E-03 Delta_ex -0.1395605E-02 Delta_ec 0.6134838E-03 Delta_et -0.3892490E-02 Pxc 0.4237889E+01 Qxc -0.2274885E+01 3,+1 90 3 -1 1.330949 -1.895181 0.129759 Rho 0.5054250E-01 |GRAD(Rho)| 0.3366732E-15 GRAD(Rho)x -0.3072108E-15 GRAD(Rho)y -0.8262637E-16 GRAD(Rho)z 0.1101964E-15 Laplacian 0.1929631E+00 (-1/4)Del**2(Rho)) -0.4824078E-01 Diamond 0.1007205E+00 Metallicity 0.2467365E+01 Ellipticity 0.2020677E-01 Gb(Abramov) 0.5199846E-01 Vb(Abramov) -0.5575614E-01 Hb(Abramov) -0.3757677E-02 Ex_ueg -0.1380154E-01 Ec_ueg -0.2444883E-02 Delta_ex -0.1598839E-01 Delta_ec 0.5859554E-02 Delta_et -0.6199450E-01 Pxc 0.5645069E+01 Qxc -0.2728601E+01 3,-1 91 3 +1 1.447958 -2.090020 0.939503 Rho 0.2555850E-01 |GRAD(Rho)| 0.7777019E-15 GRAD(Rho)x 0.5373886E-16 GRAD(Rho)y 0.3374537E-15 GRAD(Rho)z 0.6986110E-15 Laplacian 0.9834814E-01 (-1/4)Del**2(Rho)) -0.2458703E-01 Diamond 0.1137011E-01 Metallicity 0.1553838E+01 Ellipticity -0.2278034E+01 Gb(Abramov) 0.2275874E-01 Vb(Abramov) -0.2093044E-01 Hb(Abramov) 0.1828299E-02 Ex_ueg -0.5560307E-02 Ec_ueg -0.1116875E-02 Delta_ex -0.5953643E-02 Delta_ec 0.1313048E-02 Delta_et -0.1173013E-01 Pxc 0.4978453E+01 Qxc -0.4534216E+01 3,+1 92 3 +1 0.965879 -0.167395 1.634707 Rho 0.7377437E-02 |GRAD(Rho)| 0.6799048E-17 GRAD(Rho)x 0.1788934E-17 GRAD(Rho)y 0.2710505E-19 GRAD(Rho)z -0.6559423E-17 Laplacian 0.3025996E-01 (-1/4)Del**2(Rho)) -0.7564991E-02 Diamond 0.6891762E-03 Metallicity 0.6366791E+00 Ellipticity -0.1384301E+01 Gb(Abramov) 0.5846073E-02 Vb(Abramov) -0.4127154E-02 Hb(Abramov) 0.1718918E-02 Ex_ueg -0.1060700E-02 Ec_ueg -0.2506159E-03 Delta_ex -0.1347787E-02 Delta_ec 0.4573393E-03 Delta_et -0.2977750E-02 Pxc 0.4232372E+01 Qxc -0.2947018E+01 3,+1 93 3 -1 1.196370 -1.050139 3.074247 Rho 0.1768124E+00 |GRAD(Rho)| 0.6374944E-15 GRAD(Rho)x 0.2281432E-15 GRAD(Rho)y 0.5950644E-15 GRAD(Rho)z 0.1575481E-16 Laplacian 0.7300862E+00 (-1/4)Del**2(Rho)) -0.1825216E+00 Diamond 0.1795463E+01 Metallicity 0.5257267E+01 Ellipticity 0.2652746E-01 Gb(Abramov) 0.2816085E+00 Vb(Abramov) -0.3806954E+00 Hb(Abramov) -0.9908692E-01 Ex_ueg -0.7329403E-01 Ec_ueg -0.1018145E-01 Delta_ex -0.8161756E-01 Delta_ec 0.1766202E-01 Delta_et -0.2396745E+00 Pxc 0.7198778E+01 Qxc -0.4621078E+01 3,-1 94 3 -1 3.191112 1.847216 0.055733 Rho 0.1748599E+00 |GRAD(Rho)| 0.2911170E-14 GRAD(Rho)x 0.1227385E-14 GRAD(Rho)y -0.2228144E-14 GRAD(Rho)z 0.1415561E-14 Laplacian 0.6794640E+00 (-1/4)Del**2(Rho)) -0.1698660E+00 Diamond 0.1663745E+01 Metallicity 0.5545370E+01 Ellipticity 0.5260706E-01 Gb(Abramov) 0.2702390E+00 Vb(Abramov) -0.3706119E+00 Hb(Abramov) -0.1003730E+00 Ex_ueg -0.7221689E-01 Ec_ueg -0.1005347E-01 Delta_ex -0.7586789E-01 Delta_ec 0.1670138E-01 Delta_et -0.2269901E+00 Pxc 0.7183279E+01 Qxc -0.4542611E+01 3,-1 95 3 -1 4.473543 1.114722 0.423084 Rho 0.2492722E+00 |GRAD(Rho)| 0.2833183E-13 GRAD(Rho)x -0.2811781E-13 GRAD(Rho)y -0.1602342E-14 GRAD(Rho)z 0.3084515E-14 Laplacian 0.9041524E+00 (-1/4)Del**2(Rho)) -0.2260381E+00 Diamond 0.3334221E+01 Metallicity 0.7524794E+01 Ellipticity 0.5215592E-02 Gb(Abramov) 0.4341737E+00 Vb(Abramov) -0.6423094E+00 Hb(Abramov) -0.2081357E+00 Ex_ueg -0.1158644E+00 Ec_ueg -0.1508243E-01 Delta_ex -0.1102644E+00 Delta_ec 0.1963245E-01 Delta_et -0.2717049E+00 Pxc 0.7682082E+01 Qxc -0.5616437E+01 3,-1 96 3 -1 -4.170519 -1.083112 -0.288415 Rho 0.2337485E+00 |GRAD(Rho)| 0.7254290E-15 GRAD(Rho)x -0.6937810E-15 GRAD(Rho)y -0.2112568E-15 GRAD(Rho)z 0.1690339E-16 Laplacian 0.8464270E+00 (-1/4)Del**2(Rho)) -0.2116067E+00 Diamond 0.2914558E+01 Metallicity 0.7221127E+01 Ellipticity 0.2486644E-01 Gb(Abramov) 0.3957444E+00 Vb(Abramov) -0.5798820E+00 Hb(Abramov) -0.1841376E+00 Ex_ueg -0.1063449E+00 Ec_ueg -0.1400803E-01 Delta_ex -0.1016445E+00 Delta_ec 0.1898781E-01 Delta_et -0.2633665E+00 Pxc 0.7591710E+01 Qxc -0.5353145E+01 3,-1 97 3 +1 -2.576428 0.646638 0.080726 Rho 0.2717240E-01 |GRAD(Rho)| 0.1547103E-16 GRAD(Rho)x -0.1502997E-16 GRAD(Rho)y -0.2540530E-17 GRAD(Rho)z 0.2645476E-17 Laplacian 0.1073549E+00 (-1/4)Del**2(Rho)) -0.2683872E-01 Diamond 0.1613999E-01 Metallicity 0.1576418E+01 Ellipticity -0.4632079E+01 Gb(Abramov) 0.2494399E-01 Vb(Abramov) -0.2304926E-01 Hb(Abramov) 0.1894732E-02 Ex_ueg -0.6033312E-02 Ec_ueg -0.1198701E-02 Delta_ex -0.6865656E-02 Delta_ec 0.1889738E-02 Delta_et -0.1701057E-01 Pxc 0.5033207E+01 Qxc -0.3633127E+01 3,+1 98 3 -1 -1.727188 2.822678 0.269339 Rho 0.1670047E+00 |GRAD(Rho)| 0.4550698E-13 GRAD(Rho)x -0.3553462E-13 GRAD(Rho)y 0.2841184E-13 GRAD(Rho)z -0.9712554E-15 Laplacian 0.7147669E+00 (-1/4)Del**2(Rho)) -0.1786917E+00 Diamond 0.1631484E+01 Metallicity 0.4882736E+01 Ellipticity 0.2546476E-01 Gb(Abramov) 0.2645453E+00 Vb(Abramov) -0.3503988E+00 Hb(Abramov) -0.8585351E-01 Ex_ueg -0.6792402E-01 Ec_ueg -0.9540803E-02 Delta_ex -0.7868577E-01 Delta_ec 0.1739766E-01 Delta_et -0.2341635E+00 Pxc 0.7119318E+01 Qxc -0.4522778E+01 3,-1 99 3 -1 2.205931 -2.271893 -1.216342 Rho 0.2318534E+00 |GRAD(Rho)| 0.4580206E-13 GRAD(Rho)x 0.2750881E-13 GRAD(Rho)y -0.2615589E-13 GRAD(Rho)z 0.2563130E-13 Laplacian 0.8827845E+00 (-1/4)Del**2(Rho)) -0.2206961E+00 Diamond 0.2967273E+01 Metallicity 0.6830423E+01 Ellipticity 0.2003540E-01 Gb(Abramov) 0.3983721E+00 Vb(Abramov) -0.5760480E+00 Hb(Abramov) -0.1776759E+00 Ex_ueg -0.1051969E+00 Ec_ueg -0.1387778E-01 Delta_ex -0.1055476E+00 Delta_ec 0.1942399E-01 Delta_et -0.2675289E+00 Pxc 0.7580241E+01 Qxc -0.5433880E+01 3,-1 100 3 -1 3.387099 1.228698 1.462360 Rho 0.2048503E+00 |GRAD(Rho)| 0.1248819E-13 GRAD(Rho)x 0.6609974E-15 GRAD(Rho)y -0.8714275E-16 GRAD(Rho)z 0.1247038E-13 Laplacian 0.7647897E+00 (-1/4)Del**2(Rho)) -0.1911974E+00 Diamond 0.2266074E+01 Metallicity 0.6414046E+01 Ellipticity 0.5525574E-01 Gb(Abramov) 0.3318565E+00 Vb(Abramov) -0.4725155E+00 Hb(Abramov) -0.1406590E+00 Ex_ueg -0.8918678E-01 Ec_ueg -0.1204325E-01 Delta_ex -0.8889155E-01 Delta_ec 0.1803472E-01 Delta_et -0.2489549E+00 Pxc 0.7405538E+01 Qxc -0.4928912E+01 3,-1 101 3 +1 -2.563517 -0.217833 0.929768 Rho 0.2502177E-01 |GRAD(Rho)| 0.1918168E-13 GRAD(Rho)x 0.1652899E-13 GRAD(Rho)y 0.6888012E-14 GRAD(Rho)z -0.6876381E-14 Laplacian 0.9519500E-01 (-1/4)Del**2(Rho)) -0.2379875E-01 Diamond 0.1031156E-01 Metallicity 0.1549515E+01 Ellipticity -0.2128959E+01 Gb(Abramov) 0.2201192E-01 Vb(Abramov) -0.2022509E-01 Hb(Abramov) 0.1786832E-02 Ex_ueg -0.5405166E-02 Ec_ueg -0.1089810E-02 Delta_ex -0.5688345E-02 Delta_ec 0.1198234E-02 Delta_et -0.1067578E-01 Pxc 0.4959732E+01 Qxc -0.4747273E+01 3,+1 102 3 -1 0.396377 0.430806 0.160458 Rho 0.1829322E+00 |GRAD(Rho)| 0.3258687E-15 GRAD(Rho)x 0.2710007E-15 GRAD(Rho)y 0.1767988E-15 GRAD(Rho)z -0.3861635E-16 Laplacian 0.5397012E+00 (-1/4)Del**2(Rho)) -0.1349253E+00 Diamond 0.1545520E+01 Metallicity 0.7526793E+01 Ellipticity 0.1960054E-01 Gb(Abramov) 0.2592093E+00 Vb(Abramov) -0.3834933E+00 Hb(Abramov) -0.1242840E+00 Ex_ueg -0.7669585E-01 Ec_ueg -0.1058402E-01 Delta_ex -0.6209886E-01 Delta_ec 0.1516304E-01 Delta_et -0.2133131E+00 Pxc 0.7246379E+01 Qxc -0.4095411E+01 3,-1 103 3 -1 2.308202 1.549419 2.599992 Rho 0.7960974E-01 |GRAD(Rho)| 0.8347247E-16 GRAD(Rho)x -0.7579928E-16 GRAD(Rho)y 0.1851148E-16 GRAD(Rho)z 0.2965547E-16 Laplacian 0.3167101E+00 (-1/4)Del**2(Rho)) -0.7917752E-01 Diamond 0.2976606E+00 Metallicity 0.3205494E+01 Ellipticity 0.2319079E-01 Gb(Abramov) 0.9508552E-01 Vb(Abramov) -0.1109935E+00 Hb(Abramov) -0.1590800E-01 Ex_ueg -0.2529337E-01 Ec_ueg -0.4107454E-02 Delta_ex -0.2926128E-01 Delta_ec 0.9216455E-02 Delta_et -0.1090462E+00 Pxc 0.6157919E+01 Qxc -0.3174895E+01 3,-1 104 3 -1 1.400952 0.692332 3.089955 Rho 0.1038845E+00 |GRAD(Rho)| 0.1156829E-15 GRAD(Rho)x -0.2611064E-16 GRAD(Rho)y 0.8595690E-16 GRAD(Rho)z 0.7288464E-16 Laplacian 0.4349796E+00 (-1/4)Del**2(Rho)) -0.1087449E+00 Diamond 0.5657682E+00 Metallicity 0.3636882E+01 Ellipticity 0.3017932E-01 Gb(Abramov) 0.1384120E+00 Vb(Abramov) -0.1680791E+00 Hb(Abramov) -0.2966709E-01 Ex_ueg -0.3606780E-01 Ec_ueg -0.5560959E-02 Delta_ex -0.4275786E-01 Delta_ec 0.1200786E-01 Delta_et -0.1502560E+00 Pxc 0.6485896E+01 Qxc -0.3560823E+01 3,-1 105 3 -1 2.234896 1.043625 0.501831 Rho 0.3479650E-01 |GRAD(Rho)| 0.7406122E-16 GRAD(Rho)x 0.3953971E-16 GRAD(Rho)y 0.5351551E-16 GRAD(Rho)z -0.3252332E-16 Laplacian 0.1304437E+00 (-1/4)Del**2(Rho)) -0.3261092E-01 Diamond 0.3828243E-01 Metallicity 0.1959218E+01 Ellipticity 0.1148087E+00 Gb(Abramov) 0.3238926E-01 Vb(Abramov) -0.3216761E-01 Hb(Abramov) 0.2216576E-03 Ex_ueg -0.8390074E-02 Ec_ueg -0.1593568E-02 Delta_ex -0.9664823E-02 Delta_ec 0.3632619E-02 Delta_et -0.3475218E-01 Pxc 0.5264962E+01 Qxc -0.2660566E+01 3,-1 106 3 -1 -3.183030 1.833450 0.035773 Rho 0.1818812E+00 |GRAD(Rho)| 0.1333721E-15 GRAD(Rho)x -0.1044087E-15 GRAD(Rho)y -0.6166400E-16 GRAD(Rho)z -0.5553826E-16 Laplacian 0.6986428E+00 (-1/4)Del**2(Rho)) -0.1746607E+00 Diamond 0.1795456E+01 Metallicity 0.5758873E+01 Ellipticity 0.5582441E-01 Gb(Abramov) 0.2840820E+00 Vb(Abramov) -0.3935032E+00 Hb(Abramov) -0.1094212E+00 Ex_ueg -0.7610889E-01 Ec_ueg -0.1051474E-01 Delta_ex -0.7879898E-01 Delta_ec 0.1702337E-01 Delta_et -0.2324425E+00 Pxc 0.7238308E+01 Qxc -0.4628870E+01 3,-1 107 3 -1 -2.733492 2.295389 1.443570 Rho 0.1985326E+00 |GRAD(Rho)| 0.1592745E-14 GRAD(Rho)x 0.1436663E-14 GRAD(Rho)y 0.5931806E-15 GRAD(Rho)z 0.3478121E-15 Laplacian 0.7441944E+00 (-1/4)Del**2(Rho)) -0.1860486E+00 Diamond 0.2128871E+01 Metallicity 0.6256234E+01 Ellipticity 0.5601624E-01 Gb(Abramov) 0.3180263E+00 Vb(Abramov) -0.4500041E+00 Hb(Abramov) -0.1319777E+00 Ex_ueg -0.8553832E-01 Ec_ueg -0.1161987E-01 Delta_ex -0.8584597E-01 Delta_ec 0.1776444E-01 Delta_et -0.2447981E+00 Pxc 0.7361381E+01 Qxc -0.4832462E+01 3,-1 108 3 -1 -0.019960 3.132546 -0.122994 Rho 0.1244255E+00 |GRAD(Rho)| 0.9329747E-15 GRAD(Rho)x 0.1680920E-15 GRAD(Rho)y -0.6086779E-16 GRAD(Rho)z 0.9156867E-15 Laplacian 0.5332918E+00 (-1/4)Del**2(Rho)) -0.1333229E+00 Diamond 0.8847032E+00 Metallicity 0.4007104E+01 Ellipticity 0.2267126E-01 Gb(Abramov) 0.1779218E+00 Vb(Abramov) -0.2225206E+00 Hb(Abramov) -0.4459884E-01 Ex_ueg -0.4587727E-01 Ec_ueg -0.6827091E-02 Delta_ex -0.5500312E-01 Delta_ec 0.1464483E-01 Delta_et -0.1902550E+00 Pxc 0.6719886E+01 Qxc -0.3755806E+01 3,-1 109 3 -1 -1.271791 -4.423934 0.412377 Rho 0.2494908E+00 |GRAD(Rho)| 0.9120223E-15 GRAD(Rho)x -0.7103151E-15 GRAD(Rho)y -0.5712661E-15 GRAD(Rho)z -0.2986977E-16 Laplacian 0.9058805E+00 (-1/4)Del**2(Rho)) -0.2264701E+00 Diamond 0.3342988E+01 Metallicity 0.7521418E+01 Ellipticity 0.5350036E-02 Gb(Abramov) 0.4348761E+00 Vb(Abramov) -0.6432822E+00 Hb(Abramov) -0.2084060E+00 Ex_ueg -0.1159999E+00 Ec_ueg -0.1509765E-01 Delta_ex -0.1104949E+00 Delta_ec 0.1965452E-01 Delta_et -0.2719676E+00 Pxc 0.7683311E+01 Qxc -0.5621855E+01 3,-1 110 3 -1 1.471703 -3.146679 -0.332883 Rho 0.1020036E+00 |GRAD(Rho)| 0.1353582E-15 GRAD(Rho)x 0.1122895E-15 GRAD(Rho)y 0.7495564E-16 GRAD(Rho)z 0.9724997E-17 Laplacian 0.3968128E+00 (-1/4)Del**2(Rho)) -0.9920320E-01 Diamond 0.5114894E+00 Metallicity 0.3867109E+01 Ellipticity 0.2034974E-01 Gb(Abramov) 0.1300737E+00 Vb(Abramov) -0.1609443E+00 Hb(Abramov) -0.3087054E-01 Ex_ueg -0.3519970E-01 Ec_ueg -0.5446581E-02 Delta_ex -0.3894992E-01 Delta_ec 0.1119550E-01 Delta_et -0.1398423E+00 Pxc 0.6462715E+01 Qxc -0.3479070E+01 3,-1 111 3 -1 2.002446 2.839145 -0.337714 Rho 0.1170182E+00 |GRAD(Rho)| 0.1000957E-15 GRAD(Rho)x 0.2387955E-16 GRAD(Rho)y -0.9720550E-16 GRAD(Rho)z 0.2996379E-19 Laplacian 0.4595431E+00 (-1/4)Del**2(Rho)) -0.1148858E+00 Diamond 0.7055774E+00 Metallicity 0.4198002E+01 Ellipticity 0.2364722E-01 Gb(Abramov) 0.1569723E+00 Vb(Abramov) -0.1990588E+00 Hb(Abramov) -0.4208653E-01 Ex_ueg -0.4227234E-01 Ec_ueg -0.6367018E-02 Delta_ex -0.4667757E-01 Delta_ec 0.1273636E-01 Delta_et -0.1635494E+00 Pxc 0.6639269E+01 Qxc -0.3664906E+01 3,-1 112 3 -1 1.142856 3.178140 0.840832 Rho 0.6029962E-01 |GRAD(Rho)| 0.2735880E-15 GRAD(Rho)x -0.6735490E-16 GRAD(Rho)y -0.5844342E-16 GRAD(Rho)z -0.2586466E-15 Laplacian 0.2340803E+00 (-1/4)Del**2(Rho)) -0.5852008E-01 Diamond 0.1535241E+00 Metallicity 0.2729643E+01 Ellipticity 0.1968015E-01 Gb(Abramov) 0.6563654E-01 Vb(Abramov) -0.7275300E-01 Hb(Abramov) -0.7116460E-02 Ex_ueg -0.1746376E-01 Ec_ueg -0.2991645E-02 Delta_ex -0.2021983E-01 Delta_ec 0.6991766E-02 Delta_et -0.7737590E-01 Pxc 0.5837512E+01 Qxc -0.2891949E+01 3,-1 113 3 -1 1.153583 4.124728 -0.292449 Rho 0.2426528E+00 |GRAD(Rho)| 0.7083548E-12 GRAD(Rho)x -0.1165091E-12 GRAD(Rho)y -0.6970609E-12 GRAD(Rho)z -0.4794040E-13 Laplacian 0.8963451E+00 (-1/4)Del**2(Rho)) -0.2240863E+00 Diamond 0.3197616E+01 Metallicity 0.7257385E+01 Ellipticity 0.2954075E-01 Gb(Abramov) 0.4204376E+00 Vb(Abramov) -0.6167889E+00 Hb(Abramov) -0.1963513E+00 Ex_ueg -0.1117804E+00 Ec_ueg -0.1462269E-01 Delta_ex -0.1085310E+00 Delta_ec 0.1959850E-01 Delta_et -0.2709530E+00 Pxc 0.7644310E+01 Qxc -0.5537720E+01 3,-1 114 3 -1 3.347651 0.094165 0.302609 Rho 0.1707098E+00 |GRAD(Rho)| 0.2369995E-15 GRAD(Rho)x -0.1445716E-15 GRAD(Rho)y -0.1765081E-15 GRAD(Rho)z -0.6413056E-16 Laplacian 0.7240240E+00 (-1/4)Del**2(Rho)) -0.1810060E+00 Diamond 0.1692384E+01 Metallicity 0.4999857E+01 Ellipticity 0.2831340E-01 Gb(Abramov) 0.2715047E+00 Vb(Abramov) -0.3620034E+00 Hb(Abramov) -0.9049869E-01 Ex_ueg -0.6994065E-01 Ec_ueg -0.9782166E-02 Delta_ex -0.8010731E-01 Delta_ec 0.1745768E-01 Delta_et -0.2353736E+00 Pxc 0.7149812E+01 Qxc -0.4588658E+01 3,-1 115 3 -1 -1.586884 -2.937011 0.273761 Rho 0.1695158E+00 |GRAD(Rho)| 0.1115162E-15 GRAD(Rho)x -0.3469447E-17 GRAD(Rho)y -0.9795767E-16 GRAD(Rho)z 0.5318012E-16 Laplacian 0.7208211E+00 (-1/4)Del**2(Rho)) -0.1802053E+00 Diamond 0.1672763E+01 Metallicity 0.4963665E+01 Ellipticity 0.2719290E-01 Gb(Abramov) 0.2692166E+00 Vb(Abramov) -0.3582280E+00 Hb(Abramov) -0.8901134E-01 Ex_ueg -0.6928914E-01 Ec_ueg -0.9704294E-02 Delta_ex -0.7962970E-01 Delta_ec 0.1744264E-01 Delta_et -0.2350727E+00 Pxc 0.7140049E+01 Qxc -0.4565233E+01 3,-1 116 3 -1 -2.830680 -0.158134 2.395855 Rho 0.2007040E+00 |GRAD(Rho)| 0.5856183E-14 GRAD(Rho)x 0.5860113E-15 GRAD(Rho)y 0.5813980E-14 GRAD(Rho)z 0.3861386E-15 Laplacian 0.7561259E+00 (-1/4)Del**2(Rho)) -0.1890315E+00 Diamond 0.2167796E+01 Metallicity 0.6270165E+01 Ellipticity 0.5060284E-01 Gb(Abramov) 0.3235641E+00 Vb(Abramov) -0.4580967E+00 Hb(Abramov) -0.1345326E+00 Ex_ueg -0.8678800E-01 Ec_ueg -0.1176514E-01 Delta_ex -0.8730419E-01 Delta_ec 0.1771059E-01 Delta_et -0.2433129E+00 Pxc 0.7376708E+01 Qxc -0.4929491E+01 3,-1 117 3 -1 -0.621768 -3.529973 1.445536 Rho 0.1998763E+00 |GRAD(Rho)| 0.1503797E-12 GRAD(Rho)x -0.4694334E-13 GRAD(Rho)y -0.5855583E-14 GRAD(Rho)z -0.1427449E-12 Laplacian 0.7506975E+00 (-1/4)Del**2(Rho)) -0.1876744E+00 Diamond 0.2162392E+01 Metallicity 0.6272157E+01 Ellipticity 0.5561151E-01 Gb(Abramov) 0.3213035E+00 Vb(Abramov) -0.4549326E+00 Hb(Abramov) -0.1336291E+00 Ex_ueg -0.8631112E-01 Ec_ueg -0.1170974E-01 Delta_ex -0.8672747E-01 Delta_ec 0.1785588E-01 Delta_et -0.2460987E+00 Pxc 0.7370885E+01 Qxc -0.4857081E+01 3,-1 118 3 -1 1.008488 -2.359873 3.803798 Rho 0.2467041E+00 |GRAD(Rho)| 0.2495325E-15 GRAD(Rho)x 0.6488950E-16 GRAD(Rho)y 0.1322727E-16 GRAD(Rho)z 0.2405845E-15 Laplacian 0.8919114E+00 (-1/4)Del**2(Rho)) -0.2229779E+00 Diamond 0.3254069E+01 Metallicity 0.7497538E+01 Ellipticity 0.9002323E-02 Gb(Abramov) 0.4272827E+00 Vb(Abramov) -0.6315876E+00 Hb(Abramov) -0.2043049E+00 Ex_ueg -0.1142756E+00 Ec_ueg -0.1490378E-01 Delta_ex -0.1085059E+00 Delta_ec 0.1947999E-01 Delta_et -0.2697747E+00 Pxc 0.7667559E+01 Qxc -0.5570121E+01 3,-1 119 3 -1 3.012530 -3.066775 -0.301051 Rho 0.2330913E+00 |GRAD(Rho)| 0.4582825E-12 GRAD(Rho)x -0.3514028E-12 GRAD(Rho)y 0.2935154E-12 GRAD(Rho)z 0.1968738E-13 Laplacian 0.8483516E+00 (-1/4)Del**2(Rho)) -0.2120879E+00 Diamond 0.2907070E+01 Metallicity 0.7171016E+01 Ellipticity 0.2477836E-01 Gb(Abramov) 0.3948729E+00 Vb(Abramov) -0.5776579E+00 Hb(Abramov) -0.1827850E+00 Ex_ueg -0.1059465E+00 Ec_ueg -0.1396284E-01 Delta_ex -0.1017776E+00 Delta_ec 0.1900475E-01 Delta_et -0.2633916E+00 Pxc 0.7587744E+01 Qxc -0.5355378E+01 3,-1 120 3 -1 -1.514837 -0.502109 3.072817 Rho 0.1738916E+00 |GRAD(Rho)| 0.5010493E-15 GRAD(Rho)x -0.1301585E-15 GRAD(Rho)y 0.4455529E-15 GRAD(Rho)z -0.1886580E-15 Laplacian 0.7220104E+00 (-1/4)Del**2(Rho)) -0.1805026E+00 Diamond 0.1744746E+01 Metallicity 0.5170518E+01 Ellipticity 0.2383105E-01 Gb(Abramov) 0.2758837E+00 Vb(Abramov) -0.3712649E+00 Hb(Abramov) -0.9538114E-01 Ex_ueg -0.7168417E-01 Ec_ueg -0.9990081E-02 Delta_ex -0.8041309E-01 Delta_ec 0.1760589E-01 Delta_et -0.2386610E+00 Pxc 0.7175534E+01 Qxc -0.4567398E+01 3,-1 121 3 -1 0.151761 -0.560989 0.185584 Rho 0.1841128E+00 |GRAD(Rho)| 0.2308328E-12 GRAD(Rho)x -0.5864345E-13 GRAD(Rho)y 0.1947158E-12 GRAD(Rho)z -0.1092268E-12 Laplacian 0.5488745E+00 (-1/4)Del**2(Rho)) -0.1372186E+00 Diamond 0.1584906E+01 Metallicity 0.7480774E+01 Ellipticity 0.1195556E-01 Gb(Abramov) 0.2625627E+00 Vb(Abramov) -0.3879067E+00 Hb(Abramov) -0.1253441E+00 Ex_ueg -0.7735651E-01 Ec_ueg -0.1066193E-01 Delta_ex -0.6326093E-01 Delta_ec 0.1540889E-01 Delta_et -0.2170055E+00 Pxc 0.7255394E+01 Qxc -0.4105482E+01 3,-1 122 3 -1 -2.486714 1.225062 2.573918 Rho 0.9392667E-01 |GRAD(Rho)| 0.1708842E-15 GRAD(Rho)x -0.5003085E-16 GRAD(Rho)y 0.8500823E-16 GRAD(Rho)z -0.1395419E-15 Laplacian 0.3769425E+00 (-1/4)Del**2(Rho)) -0.9423562E-01 Diamond 0.4374996E+00 Metallicity 0.3548022E+01 Ellipticity 0.2134620E-01 Gb(Abramov) 0.1185488E+00 Vb(Abramov) -0.1428619E+00 Hb(Abramov) -0.2431314E-01 Ex_ueg -0.3153336E-01 Ec_ueg -0.4958644E-02 Delta_ex -0.3625697E-01 Delta_ec 0.1075004E-01 Delta_et -0.1319582E+00 Pxc 0.6359272E+01 Qxc -0.3372730E+01 3,-1 123 3 -1 0.894601 3.053621 -1.271723 Rho 0.2443908E+00 |GRAD(Rho)| 0.2199822E-15 GRAD(Rho)x 0.1191267E-16 GRAD(Rho)y 0.2755229E-16 GRAD(Rho)z -0.2179246E-15 Laplacian 0.9251943E+00 (-1/4)Del**2(Rho)) -0.2312986E+00 Diamond 0.3311381E+01 Metallicity 0.7115217E+01 Ellipticity 0.1951083E-01 Gb(Abramov) 0.4284890E+00 Vb(Abramov) -0.6256794E+00 Hb(Abramov) -0.1971904E+00 Ex_ueg -0.1128491E+00 Ec_ueg -0.1474316E-01 Delta_ex -0.1121421E+00 Delta_ec 0.2002252E-01 Delta_et -0.2761239E+00 Pxc 0.7654335E+01 Qxc -0.5600801E+01 3,-1 124 3 -1 -3.115820 -0.775240 -1.238167 Rho 0.2327437E+00 |GRAD(Rho)| 0.9356590E-15 GRAD(Rho)x -0.3380542E-15 GRAD(Rho)y -0.5827925E-16 GRAD(Rho)z -0.8705059E-15 Laplacian 0.8826126E+00 (-1/4)Del**2(Rho)) -0.2206532E+00 Diamond 0.2984017E+01 Metallicity 0.6875532E+01 Ellipticity 0.1969335E-01 Gb(Abramov) 0.3999534E+00 Vb(Abramov) -0.5792537E+00 Hb(Abramov) -0.1793003E+00 Ex_ueg -0.1057359E+00 Ec_ueg -0.1393895E-01 Delta_ex -0.1056526E+00 Delta_ec 0.1943404E-01 Delta_et -0.2678587E+00 Pxc 0.7585641E+01 Qxc -0.5436472E+01 3,-1 125 3 -1 -2.560421 0.309528 3.811388 Rho 0.2469465E+00 |GRAD(Rho)| 0.5803164E-15 GRAD(Rho)x -0.5545152E-15 GRAD(Rho)y 0.8495402E-16 GRAD(Rho)z 0.1485357E-15 Laplacian 0.8936754E+00 (-1/4)Del**2(Rho)) -0.2234188E+00 Diamond 0.3262522E+01 Metallicity 0.7494997E+01 Ellipticity 0.1005711E-01 Gb(Abramov) 0.4280332E+00 Vb(Abramov) -0.6326475E+00 Hb(Abramov) -0.2046143E+00 Ex_ueg -0.1144253E+00 Ec_ueg -0.1492063E-01 Delta_ex -0.1087391E+00 Delta_ec 0.1949592E-01 Delta_et -0.2699246E+00 Pxc 0.7668937E+01 Qxc -0.5577530E+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 82 115 117 84 109 119 73 123 108 113 111 112 44 125 120 45 116 122 90 75 99 76 110 71 68 104 64 103 70 77 47 98 106 107 80 124 78 43 42 96 88 118 93 81 87 86 105 114 95 100 94 121 56 63 59 57 102 69 58 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 15 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 40 36 2.534374 1.858999 1.810836 1.846971 1.728721 1.728383 2.295459 1.736244 1.977589 1.739970 2.017566 2.296310 2.492243 1.733192 1.853215 2.032639 1.813641 2.103270 2.359289 1.999610 1.729237 2.248108 2.050586 1.723495 2.592368 2.034732 1.849513 2.149141 1.808245 1.728242 2.488920 1.864226 1.847175 1.813605 2.366757 1.727760 1.990225 2.052388 2.279054 1.727425 2.494684 1.733582 1.847536 2.018697 1.820872 2.113269 2.536023 1.856609 1.729054 1.801875 1.861237 1.600737 3.028986 3.115935 3.045314 1.488744 1.603596 2.568331 1.607296 2.535544 1.859168 1.811181 1.847399 1.728729 1.728417 2.296524 1.736249 1.977840 1.739987 2.018417 2.296886 2.493195 1.733200 1.853633 2.032891 1.814075 2.104128 2.360554 1.999988 1.729276 2.248795 2.051598 1.723513 2.593368 2.035198 1.850039 2.150257 1.808834 1.728250 2.490151 1.864393 1.847614 1.813961 2.368003 1.727784 1.990573 2.053422 2.279709 1.727458 2.495637 1.733589 1.847993 2.018994 1.821340 2.114145 2.537209 1.856794 1.729062 1.802184 1.861699 1.600780 3.059717 3.184844 3.074656 1.488745 1.603608 2.571421 1.607348 29 22 23 23 21 22 27 20 24 21 25 27 29 20 22 25 22 25 27 24 22 27 25 24 33 25 24 26 25 22 32 22 22 23 27 21 24 26 27 21 29 20 23 25 25 27 29 22 21 23 23 22 33 35 33 21 21 29 23 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 W W Mo Mo W O O Mo 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 2.5194 -0.6779 2.3779 2.4541 2.2328 2.3042 2.5265 -0.6882 -0.7503 2.2351 2.4588 2.5190 -1.0626 -0.8374 -1.0668 -1.0687 -0.6458 -0.9707 -0.7650 -0.9400 -0.7633 -0.9602 -0.7328 -0.9728 -1.0012 -0.7643 -0.9183 -0.6496 -0.9229 -0.7556 -0.9025 -0.9421 -0.9251 -0.9769 -0.9142 2.1049 -0.6747 -0.9250 -0.9439 -0.8596 -0.7543 2.0712 1.9812 2.1373 2.1014 2.0227 1.9838 2.0723 1.9826 1.9748 2.0226 2.0976 2.0676 1.8984 1.9187 1.8980 1.8986 1.9815 1.9321 1.9699 1.9378 1.9703 1.9363 1.9684 1.9319 1.9288 1.9683 1.9432 1.9813 1.9523 1.9746 1.9557 1.9487 1.9550 1.9470 1.9539 2.5558 1.9819 1.9549 1.9486 1.9617 1.9748 6.0929 4.6627 6.1052 6.0914 6.0885 6.0796 6.0897 4.6710 4.7373 6.0874 6.0922 6.0943 5.1267 4.8758 5.1308 5.1324 4.6296 5.0109 4.7583 4.9722 4.7561 4.9922 4.7275 5.0132 5.0429 4.7602 4.9459 4.6338 4.9400 4.7430 4.9100 4.9598 4.9321 4.9946 4.9293 7.5187 4.6587 4.9319 4.9617 4.8685 4.7415 3.2892 0.0339 3.3521 3.3246 3.6560 3.6323 3.2840 0.0346 0.0382 3.6548 3.3228 3.2918 0.0376 0.0429 0.0381 0.0377 0.0348 0.0277 0.0368 0.0300 0.0369 0.0317 0.0368 0.0277 0.0296 0.0358 0.0291 0.0345 0.0306 0.0380 0.0367 0.0336 0.0380 0.0354 0.0310 0.8206 0.0341 0.0382 0.0336 0.0293 0.0381 14.0273 0.0000 14.0275 14.0285 0.0000 0.0000 14.0274 0.0000 0.0000 0.0000 14.0286 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 W W Mo Mo W O O Mo 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 2.466347 -0.949231 2.483596 2.493489 3.141614 3.156293 2.471117 -0.956665 -0.773580 3.138256 2.494593 2.464455 -1.089331 -0.925085 -1.065802 -1.090278 -0.930476 -1.063637 -0.794718 -1.039595 -0.792409 -0.944718 -0.784345 -1.067079 -0.959238 -0.800362 -1.085828 -0.934859 -0.990297 -0.778944 -0.960629 -1.011263 -0.891711 -0.924773 -0.979336 1.968417 -0.945637 -0.890233 -1.013535 -1.067149 -0.777433 1.957915 -0.715278 1.959286 1.950103 2.349542 2.358765 1.952073 -0.711901 -0.641435 2.347425 1.948390 1.954003 -0.853141 -0.828922 -0.823511 -0.848485 -0.701139 -0.813905 -0.672547 -0.808019 -0.668524 -0.711975 -0.673948 -0.813129 -0.705273 -0.681507 -0.828786 -0.706868 -0.834369 -0.645653 -0.793698 -0.816017 -0.729137 -0.737756 -0.827969 1.569302 -0.711359 -0.724961 -0.815986 -0.859072 -0.642535 2.045828 -0.701057 2.041707 2.030028 2.440576 2.432307 2.045963 -0.680417 -0.623238 2.439599 2.027660 2.045419 -0.881739 -0.787741 -0.852356 -0.875734 -0.708433 -0.915261 -0.643571 -0.882846 -0.638024 -0.794851 -0.679803 -0.915483 -0.813110 -0.659454 -0.905874 -0.714696 -0.871893 -0.627267 -0.813902 -0.871855 -0.753030 -0.795449 -0.864700 1.567128 -0.698473 -0.747895 -0.870274 -0.902498 -0.625293 -0.58999946 -1.03467105 -13.19725938 13.25089803 -4.46648550 -1.93375883 1.71502601 -11.46693194 6.05189889 15.93341745 -296.9813 314.4608 -68.1254 -290.8663 -11.5596 -353.0719 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 Apr05-2024 08:21:17 Nodes: 1 Procs: 1 0 Apr05-2024 08:21:18 Nodes: 1 Procs: 1 Apr05-2024 08:21:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr05-2024 08:21:20 Nodes: 1 Procs: 1 Apr05-2024 08:21:21 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr05-2024 08:21:23 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.23135876 -12.68379707 -12.51045701 -12.87261380 -12.91850929 -12.93606286 -12.94596703 -12.95900940 -12.96355288 -12.96844171 -12.97025584 -12.97166893 -12.97209096 -12.97276571 -12.97322956 -12.97356321 -12.97381537 -12.97451377 -12.97468616 -12.97490774 -12.97496677 -12.97500183 -12.97505134 -12.97507984 -12.97511234 -12.97513844 -12.97515311 GEOMETRY CONVERGED