ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 19:11:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 19:11:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.01 0.60 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 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 0 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 19:11:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 0 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 19:11:32 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 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 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 0 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Nov01-2023 19:11:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov01-2023 19:11:35 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2229.513361 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-0.044091 0.000000 -2.112641 1.242836 1.086203 -2.112641 1.242836 -1.086203 1 3 -3 0.419669 -3.067506 -1.861454 Rho 0.4361415E+07 3,-3 2 3 -3 -0.493455 3.071072 1.727061 Rho 0.4361415E+07 3,-3 3 3 -3 3.049306 -0.631207 1.910972 Rho 0.4361415E+07 3,-3 4 3 -3 -0.046747 -0.128191 -3.633234 Rho 0.4361415E+07 3,-3 5 3 -3 2.495289 2.552331 0.000000 Rho 0.4361415E+07 3,-3 6 3 -3 -0.046747 -0.128191 3.633234 Rho 0.4361415E+07 3,-3 7 3 -3 0.419669 -3.067506 1.861454 Rho 0.4361415E+07 3,-3 8 3 -3 3.049306 -0.631207 -1.910972 Rho 0.4361415E+07 3,-3 9 3 -3 -0.493455 3.071072 -1.727061 Rho 0.4361415E+07 3,-3 10 3 -3 0.013503 0.132153 -5.373385 Rho 0.3192134E+03 3,-3 11 3 -3 3.856875 3.651237 0.000000 Rho 0.3192559E+03 3,-3 12 3 -3 0.013503 0.132153 5.373385 Rho 0.3192134E+03 3,-3 13 3 -3 0.432496 -0.719320 -1.277192 Rho 0.3187939E+03 3,-3 14 3 -3 -1.737476 -0.038545 0.000000 Rho 0.3189138E+03 3,-3 15 3 -3 0.271123 1.486512 0.000000 Rho 0.3187753E+03 3,-3 16 3 -3 0.432496 -0.719320 1.277192 Rho 0.3187939E+03 3,-3 17 3 -3 -1.317843 -3.180825 1.607151 Rho 0.3192518E+03 3,-3 18 3 -3 0.069235 1.723009 -2.966348 Rho 0.3188359E+03 3,-3 19 3 -3 -1.775227 -0.254607 3.301156 Rho 0.3192531E+03 3,-3 20 3 -3 2.959631 1.331473 -1.328325 Rho 0.3189097E+03 3,-3 21 3 -3 -2.173539 2.129334 -1.561588 Rho 0.3187207E+03 3,-3 22 3 -3 3.330283 -0.845533 0.000000 Rho 0.3188389E+03 3,-3 23 3 -3 -2.173539 2.129334 1.561588 Rho 0.3187207E+03 3,-3 24 3 -3 0.905069 -3.283573 0.000000 Rho 0.3188074E+03 3,-3 25 3 -3 0.069235 1.723009 2.966348 Rho 0.3188359E+03 3,-3 26 3 -3 -1.317843 -3.180825 -1.607151 Rho 0.3192517E+03 3,-3 27 3 -3 2.959631 1.331473 1.328325 Rho 0.3189097E+03 3,-3 28 3 -3 -1.775227 -0.254607 -3.301156 Rho 0.3192531E+03 3,-3 29 3 -3 2.057517 -0.062036 -3.379300 Rho 0.3189708E+03 3,-3 30 3 -3 -0.959234 4.372385 -2.792961 Rho 0.3192727E+03 3,-3 31 3 -3 1.340745 3.485788 -1.339647 Rho 0.3189307E+03 3,-3 32 3 -3 0.281090 -2.043730 3.530921 Rho 0.3188795E+03 3,-3 33 3 -3 2.482184 -2.375527 -2.044811 Rho 0.3190061E+03 3,-3 34 3 -3 -0.893400 3.903568 0.000000 Rho 0.3189271E+03 3,-3 35 3 -3 2.482184 -2.375527 2.044811 Rho 0.3190061E+03 3,-3 36 3 -3 0.830508 -4.654994 2.507449 Rho 0.3192060E+03 3,-3 37 3 -3 2.057517 -0.062036 3.379300 Rho 0.3189708E+03 3,-3 38 3 -3 0.281090 -2.043730 -3.530921 Rho 0.3188795E+03 3,-3 39 3 -3 1.340745 3.485788 1.339647 Rho 0.3189307E+03 3,-3 40 3 -3 0.830508 -4.654994 -2.507449 Rho 0.3192060E+03 3,-3 41 3 -3 4.688273 -0.690598 -2.534446 Rho 0.3192299E+03 3,-3 42 3 -3 -0.959234 4.372385 2.792961 Rho 0.3192727E+03 3,-3 43 3 -3 4.688273 -0.690598 2.534446 Rho 0.3192299E+03 3,-3 44 3 -3 -0.206689 -0.044091 0.000000 Rho 0.2439618E+04 3,-3 45 3 -3 -2.112641 1.242836 1.086203 Rho 0.4282812E+00 3,-3 46 3 -3 -2.112641 1.242836 -1.086203 Rho 0.4282805E+00 3,-3 47 3 -1 -1.921628 0.903701 -2.396130 Rho 0.9204089E-02 |GRAD(Rho)| 0.1305530E-16 GRAD(Rho)x 0.1788934E-17 GRAD(Rho)y -0.1111307E-16 GRAD(Rho)z -0.6613633E-17 Laplacian 0.3642793E-01 (-1/4)Del**2(Rho)) -0.9106984E-02 Diamond 0.2348453E-02 Metallicity 0.7646805E+00 Ellipticity 0.1626307E+00 Gb(Abramov) 0.7231978E-02 Vb(Abramov) -0.5356972E-02 Hb(Abramov) 0.1875006E-02 Ex_ueg -0.1424600E-02 Ec_ueg -0.3320891E-03 Delta_ex -0.2219548E-02 Delta_ec 0.1452517E-02 Delta_et -0.9355374E-02 Pxc 0.4289811E+01 Qxc -0.1528071E+01 3,-1 48 3 -1 -2.124323 1.440367 -1.191762 Rho 0.3067706E+00 |GRAD(Rho)| 0.4763344E-15 GRAD(Rho)x -0.1589962E-15 GRAD(Rho)y -0.6940969E-16 GRAD(Rho)z -0.4436180E-15 Laplacian -0.1537614E+01 (-1/4)Del**2(Rho)) 0.3844035E+00 Diamond 0.5227581E+01 Metallicity -0.6253484E+01 Ellipticity 0.1168976E-02 Gb(Abramov) 0.1443745E+00 Vb(Abramov) -0.6731524E+00 Hb(Abramov) -0.5287779E+00 Ex_ueg -0.1528047E+00 Ec_ueg -0.1917702E-01 Delta_ex 0.1501398E+00 Delta_ec 0.5447070E-01 Delta_et -0.1267842E+01 Pxc 0.7968112E+01 Qxc 0.2756340E+01 3,-1 49 3 -1 -2.124323 1.440367 1.191762 Rho 0.3067706E+00 |GRAD(Rho)| 0.2901174E-15 GRAD(Rho)x -0.1159106E-15 GRAD(Rho)y 0.1800038E-15 GRAD(Rho)z 0.1957843E-15 Laplacian -0.1537614E+01 (-1/4)Del**2(Rho)) 0.3844035E+00 Diamond 0.5227581E+01 Metallicity -0.6253484E+01 Ellipticity 0.1168976E-02 Gb(Abramov) 0.1443745E+00 Vb(Abramov) -0.6731524E+00 Hb(Abramov) -0.5287779E+00 Ex_ueg -0.1528047E+00 Ec_ueg -0.1917702E-01 Delta_ex 0.1501398E+00 Delta_ec 0.5447070E-01 Delta_et -0.1267842E+01 Pxc 0.7968112E+01 Qxc 0.2756340E+01 3,-1 50 3 -1 -1.921628 0.903701 2.396130 Rho 0.9204089E-02 |GRAD(Rho)| 0.1715821E-16 GRAD(Rho)x 0.4637439E-17 GRAD(Rho)y -0.1507091E-16 GRAD(Rho)z 0.6765040E-17 Laplacian 0.3642793E-01 (-1/4)Del**2(Rho)) -0.9106984E-02 Diamond 0.2348453E-02 Metallicity 0.7646805E+00 Ellipticity 0.1626307E+00 Gb(Abramov) 0.7231978E-02 Vb(Abramov) -0.5356972E-02 Hb(Abramov) 0.1875006E-02 Ex_ueg -0.1424600E-02 Ec_ueg -0.3320891E-03 Delta_ex -0.2219548E-02 Delta_ec 0.1452517E-02 Delta_et -0.9355374E-02 Pxc 0.4289811E+01 Qxc -0.1528071E+01 3,-1 51 3 -1 -0.116065 2.235242 -0.847107 Rho 0.4101940E-01 |GRAD(Rho)| 0.7184197E-13 GRAD(Rho)x 0.3071377E-13 GRAD(Rho)y -0.6132517E-13 GRAD(Rho)z -0.2138122E-13 Laplacian 0.1547850E+00 (-1/4)Del**2(Rho)) -0.3869626E-01 Diamond 0.5830476E-01 Metallicity 0.2172033E+01 Ellipticity 0.1705802E-01 Gb(Abramov) 0.3980577E-01 Vb(Abramov) -0.4091527E-01 Hb(Abramov) -0.1109505E-02 Ex_ueg -0.1044810E-01 Ec_ueg -0.1924831E-02 Delta_ex -0.1203329E-01 Delta_ec 0.4453737E-02 Delta_et -0.4454155E-01 Pxc 0.5428063E+01 Qxc -0.2701842E+01 3,-1 52 3 +1 -1.826479 2.364792 -0.000000 Rho 0.7240506E-02 |GRAD(Rho)| 0.5384943E-17 GRAD(Rho)x 0.2669848E-17 GRAD(Rho)y 0.3930233E-17 GRAD(Rho)z 0.2534323E-17 Laplacian 0.3131901E-01 (-1/4)Del**2(Rho)) -0.7829751E-02 Diamond 0.8457955E-03 Metallicity 0.5962385E+00 Ellipticity -0.1510127E+01 Gb(Abramov) 0.5997901E-02 Vb(Abramov) -0.4166050E-02 Hb(Abramov) 0.1831851E-02 Ex_ueg -0.1034531E-02 Ec_ueg -0.2445695E-03 Delta_ex -0.1473799E-02 Delta_ec 0.6255658E-03 Delta_et -0.3932394E-02 Pxc 0.4230009E+01 Qxc -0.2355945E+01 3,+1 53 3 -1 -0.116065 2.235242 0.847107 Rho 0.4101940E-01 |GRAD(Rho)| 0.7181291E-13 GRAD(Rho)x 0.3070212E-13 GRAD(Rho)y -0.6128999E-13 GRAD(Rho)z 0.2140121E-13 Laplacian 0.1547850E+00 (-1/4)Del**2(Rho)) -0.3869626E-01 Diamond 0.5830476E-01 Metallicity 0.2172033E+01 Ellipticity 0.1705802E-01 Gb(Abramov) 0.3980577E-01 Vb(Abramov) -0.4091527E-01 Hb(Abramov) -0.1109505E-02 Ex_ueg -0.1044810E-01 Ec_ueg -0.1924831E-02 Delta_ex -0.1203329E-01 Delta_ec 0.4453737E-02 Delta_et -0.4454155E-01 Pxc 0.5428063E+01 Qxc -0.2701842E+01 3,-1 54 3 +3 -1.476428 1.961484 -0.000000 Rho 0.6572082E-02 |GRAD(Rho)| 0.7065755E-17 GRAD(Rho)x 0.6667843E-17 GRAD(Rho)y 0.2331035E-17 GRAD(Rho)z -0.1761829E-18 Laplacian 0.2852543E-01 (-1/4)Del**2(Rho)) -0.7131357E-02 Diamond 0.3773410E-03 Metallicity 0.5570394E+00 Ellipticity -0.5612230E+00 Gb(Abramov) 0.5416312E-02 Vb(Abramov) -0.3701268E-02 Hb(Abramov) 0.1715044E-02 Ex_ueg -0.9091921E-03 Ec_ueg -0.2151808E-03 Delta_ex -0.1120297E-02 Delta_ec 0.2262066E-03 Delta_et -0.1594083E-02 Pxc 0.4225247E+01 Qxc -0.4952538E+01 3,+3 55 3 +1 0.901236 2.434598 0.605375 Rho 0.2498324E-01 |GRAD(Rho)| 0.4103113E-16 GRAD(Rho)x -0.3877495E-16 GRAD(Rho)y -0.9342166E-17 GRAD(Rho)z -0.9632243E-17 Laplacian 0.9873273E-01 (-1/4)Del**2(Rho)) -0.2468318E-01 Diamond 0.1348918E-01 Metallicity 0.1490161E+01 Ellipticity -0.4601487E+01 Gb(Abramov) 0.2258578E-01 Vb(Abramov) -0.2048837E-01 Hb(Abramov) 0.2097407E-02 Ex_ueg -0.5394072E-02 Ec_ueg -0.1087870E-02 Delta_ex -0.6203453E-02 Delta_ec 0.1789528E-02 Delta_et -0.1576739E-01 Pxc 0.4958378E+01 Qxc -0.3466530E+01 3,+1 56 3 +1 0.901236 2.434598 -0.605375 Rho 0.2498324E-01 |GRAD(Rho)| 0.1174618E-16 GRAD(Rho)x -0.1554829E-17 GRAD(Rho)y 0.1114240E-17 GRAD(Rho)z -0.1158938E-16 Laplacian 0.9873273E-01 (-1/4)Del**2(Rho)) -0.2468318E-01 Diamond 0.1348918E-01 Metallicity 0.1490161E+01 Ellipticity -0.4601487E+01 Gb(Abramov) 0.2258578E-01 Vb(Abramov) -0.2048837E-01 Hb(Abramov) 0.2097407E-02 Ex_ueg -0.5394072E-02 Ec_ueg -0.1087870E-02 Delta_ex -0.6203453E-02 Delta_ec 0.1789528E-02 Delta_et -0.1576739E-01 Pxc 0.4958378E+01 Qxc -0.3466530E+01 3,+1 57 3 +1 -1.086088 1.379329 -0.704610 Rho 0.1262953E-01 |GRAD(Rho)| 0.1048747E-15 GRAD(Rho)x 0.4784042E-17 GRAD(Rho)y 0.1005174E-15 GRAD(Rho)z 0.2953096E-16 Laplacian 0.5363538E-01 (-1/4)Del**2(Rho)) -0.1340884E-01 Diamond 0.2527331E-02 Metallicity 0.8799820E+00 Ellipticity -0.1571511E+01 Gb(Abramov) 0.1090582E-01 Vb(Abramov) -0.8402796E-02 Hb(Abramov) 0.2503024E-02 Ex_ueg -0.2172208E-02 Ec_ueg -0.4887078E-03 Delta_ex -0.2732204E-02 Delta_ec 0.8031659E-03 Delta_et -0.6018100E-02 Pxc 0.4444799E+01 Qxc -0.3401793E+01 3,+1 58 3 +1 -1.086088 1.379329 0.704610 Rho 0.1262953E-01 |GRAD(Rho)| 0.1252245E-15 GRAD(Rho)x -0.3416592E-16 GRAD(Rho)y -0.1202397E-15 GRAD(Rho)z -0.7501324E-17 Laplacian 0.5363538E-01 (-1/4)Del**2(Rho)) -0.1340884E-01 Diamond 0.2527331E-02 Metallicity 0.8799820E+00 Ellipticity -0.1571511E+01 Gb(Abramov) 0.1090582E-01 Vb(Abramov) -0.8402796E-02 Hb(Abramov) 0.2503024E-02 Ex_ueg -0.2172208E-02 Ec_ueg -0.4887078E-03 Delta_ex -0.2732204E-02 Delta_ec 0.8031659E-03 Delta_et -0.6018100E-02 Pxc 0.4444799E+01 Qxc -0.3401793E+01 3,+1 59 3 +3 -1.028899 0.595623 -1.758711 Rho 0.4437129E-02 |GRAD(Rho)| 0.7872621E-17 GRAD(Rho)x -0.4675622E-17 GRAD(Rho)y 0.5685285E-17 GRAD(Rho)z -0.2791821E-17 Laplacian 0.1799181E-01 (-1/4)Del**2(Rho)) -0.4497954E-02 Diamond 0.1312738E-03 Metallicity 0.4588896E+00 Ellipticity -0.6003180E+00 Gb(Abramov) 0.3342647E-02 Vb(Abramov) -0.2187339E-02 Hb(Abramov) 0.1155307E-02 Ex_ueg -0.5385025E-03 Ec_ueg -0.1227711E-03 Delta_ex -0.6281683E-03 Delta_ec 0.1270253E-03 Delta_et -0.8452472E-03 Pxc 0.4386230E+01 Qxc -0.4945221E+01 3,+3 60 3 +1 -0.323868 2.655360 0.000000 Rho 0.2451937E-01 |GRAD(Rho)| 0.1051854E-14 GRAD(Rho)x -0.3316444E-15 GRAD(Rho)y 0.9454439E-15 GRAD(Rho)z 0.3202257E-15 Laplacian 0.9252607E-01 (-1/4)Del**2(Rho)) -0.2313152E-01 Diamond 0.1183081E-01 Metallicity 0.1541220E+01 Ellipticity -0.4241896E+01 Gb(Abramov) 0.2136280E-01 Vb(Abramov) -0.1959409E-01 Hb(Abramov) 0.1768714E-02 Ex_ueg -0.5260950E-02 Ec_ueg -0.1064546E-02 Delta_ex -0.5730285E-02 Delta_ec 0.1579749E-02 Delta_et -0.1387622E-01 Pxc 0.4941967E+01 Qxc -0.3627338E+01 3,+1 61 3 +3 -1.028899 0.595623 1.758711 Rho 0.4437129E-02 |GRAD(Rho)| 0.5438873E-17 GRAD(Rho)x 0.1724559E-17 GRAD(Rho)y -0.8712793E-18 GRAD(Rho)z -0.5084104E-17 Laplacian 0.1799181E-01 (-1/4)Del**2(Rho)) -0.4497954E-02 Diamond 0.1312738E-03 Metallicity 0.4588896E+00 Ellipticity -0.6003180E+00 Gb(Abramov) 0.3342647E-02 Vb(Abramov) -0.2187339E-02 Hb(Abramov) 0.1155307E-02 Ex_ueg -0.5385025E-03 Ec_ueg -0.1227711E-03 Delta_ex -0.6281683E-03 Delta_ec 0.1270253E-03 Delta_et -0.8452472E-03 Pxc 0.4386230E+01 Qxc -0.4945221E+01 3,+3 62 3 -1 -1.371407 2.550250 -1.621416 Rho 0.1486958E+00 |GRAD(Rho)| 0.9359826E-13 GRAD(Rho)x -0.3845616E-13 GRAD(Rho)y 0.6328346E-13 GRAD(Rho)z 0.5724476E-13 Laplacian 0.5666686E+00 (-1/4)Del**2(Rho)) -0.1416671E+00 Diamond 0.1153072E+01 Metallicity 0.5075144E+01 Ellipticity 0.9425057E-01 Gb(Abramov) 0.2142749E+00 Vb(Abramov) -0.2868827E+00 Hb(Abramov) -0.7260780E-01 Ex_ueg -0.5818127E-01 Ec_ueg -0.8360076E-02 Delta_ex -0.6089275E-01 Delta_ec 0.1470937E-01 Delta_et -0.1962562E+00 Pxc 0.6959418E+01 Qxc -0.4139724E+01 3,-1 63 3 -1 -1.371407 2.550250 1.621416 Rho 0.1486958E+00 |GRAD(Rho)| 0.9347288E-13 GRAD(Rho)x -0.3805504E-13 GRAD(Rho)y 0.6330185E-13 GRAD(Rho)z -0.5728761E-13 Laplacian 0.5666686E+00 (-1/4)Del**2(Rho)) -0.1416671E+00 Diamond 0.1153072E+01 Metallicity 0.5075144E+01 Ellipticity 0.9425057E-01 Gb(Abramov) 0.2142749E+00 Vb(Abramov) -0.2868827E+00 Hb(Abramov) -0.7260780E-01 Ex_ueg -0.5818127E-01 Ec_ueg -0.8360076E-02 Delta_ex -0.6089275E-01 Delta_ec 0.1470937E-01 Delta_et -0.1962562E+00 Pxc 0.6959418E+01 Qxc -0.4139724E+01 3,-1 64 3 +1 0.102472 0.895581 1.583694 Rho 0.8378118E-02 |GRAD(Rho)| 0.4272715E-16 GRAD(Rho)x 0.7234561E-17 GRAD(Rho)y -0.3693411E-16 GRAD(Rho)z -0.2022725E-16 Laplacian 0.3470667E-01 (-1/4)Del**2(Rho)) -0.8676666E-02 Diamond 0.9284324E-03 Metallicity 0.6861901E+00 Ellipticity -0.1406353E+01 Gb(Abramov) 0.6776751E-02 Vb(Abramov) -0.4876836E-02 Hb(Abramov) 0.1899915E-02 Ex_ueg -0.1256745E-02 Ec_ueg -0.2950635E-03 Delta_ex -0.1590085E-02 Delta_ec 0.5151491E-03 Delta_et -0.3475495E-02 Pxc 0.4259235E+01 Qxc -0.3086650E+01 3,+1 65 3 -1 -0.201962 2.340006 2.376729 Rho 0.1490666E+00 |GRAD(Rho)| 0.5640698E-13 GRAD(Rho)x -0.3803733E-13 GRAD(Rho)y -0.3107660E-13 GRAD(Rho)z 0.2773363E-13 Laplacian 0.6229916E+00 (-1/4)Del**2(Rho)) -0.1557479E+00 Diamond 0.1248614E+01 Metallicity 0.4635516E+01 Ellipticity 0.1715308E-01 Gb(Abramov) 0.2241606E+00 Vb(Abramov) -0.2925732E+00 Hb(Abramov) -0.6841267E-01 Ex_ueg -0.5837480E-01 Ec_ueg -0.8383788E-02 Delta_ex -0.6675620E-01 Delta_ec 0.1575147E-01 Delta_et -0.2093181E+00 Pxc 0.6962819E+01 Qxc -0.4238094E+01 3,-1 66 3 -1 -0.201962 2.340006 -2.376729 Rho 0.1490666E+00 |GRAD(Rho)| 0.1645280E-12 GRAD(Rho)x 0.5953019E-13 GRAD(Rho)y -0.1171593E-12 GRAD(Rho)z -0.9899147E-13 Laplacian 0.6229916E+00 (-1/4)Del**2(Rho)) -0.1557479E+00 Diamond 0.1248614E+01 Metallicity 0.4635516E+01 Ellipticity 0.1715308E-01 Gb(Abramov) 0.2241606E+00 Vb(Abramov) -0.2925732E+00 Hb(Abramov) -0.6841267E-01 Ex_ueg -0.5837480E-01 Ec_ueg -0.8383788E-02 Delta_ex -0.6675621E-01 Delta_ec 0.1575147E-01 Delta_et -0.2093181E+00 Pxc 0.6962819E+01 Qxc -0.4238094E+01 3,-1 67 3 -1 0.668939 -3.170108 0.868362 Rho 0.1412812E+00 |GRAD(Rho)| 0.3572154E-14 GRAD(Rho)x -0.1968532E-14 GRAD(Rho)y -0.2205176E-14 GRAD(Rho)z -0.2005584E-14 Laplacian 0.5849670E+00 (-1/4)Del**2(Rho)) -0.1462418E+00 Diamond 0.1111992E+01 Metallicity 0.4514635E+01 Ellipticity 0.3948340E-02 Gb(Abramov) 0.2075325E+00 Vb(Abramov) -0.2688233E+00 Hb(Abramov) -0.6129077E-01 Ex_ueg -0.5434560E-01 Ec_ueg -0.7887746E-02 Delta_ex -0.6200089E-01 Delta_ec 0.1523255E-01 Delta_et -0.2013913E+00 Pxc 0.6889878E+01 Qxc -0.4070290E+01 3,-1 68 3 -1 0.641786 -3.923983 2.210633 Rho 0.2283359E+00 |GRAD(Rho)| 0.6663391E-15 GRAD(Rho)x -0.1298332E-15 GRAD(Rho)y 0.5986964E-15 GRAD(Rho)z -0.2621330E-15 Laplacian 0.8416897E+00 (-1/4)Del**2(Rho)) -0.2104224E+00 Diamond 0.2805652E+01 Metallicity 0.6983687E+01 Ellipticity 0.1647998E-01 Gb(Abramov) 0.3852023E+00 Vb(Abramov) -0.5599823E+00 Hb(Abramov) -0.1747799E+00 Ex_ueg -0.1030744E+00 Ec_ueg -0.1363653E-01 Delta_ex -0.1003940E+00 Delta_ec 0.1888804E-01 Delta_et -0.2611899E+00 Pxc 0.7558691E+01 Qxc -0.5315213E+01 3,-1 69 3 -1 0.668939 -3.170108 -0.868362 Rho 0.1412812E+00 |GRAD(Rho)| 0.2258253E-15 GRAD(Rho)x -0.1064551E-16 GRAD(Rho)y -0.8682765E-16 GRAD(Rho)z -0.2081939E-15 Laplacian 0.5849670E+00 (-1/4)Del**2(Rho)) -0.1462418E+00 Diamond 0.1111992E+01 Metallicity 0.4514635E+01 Ellipticity 0.3948340E-02 Gb(Abramov) 0.2075325E+00 Vb(Abramov) -0.2688233E+00 Hb(Abramov) -0.6129077E-01 Ex_ueg -0.5434560E-01 Ec_ueg -0.7887746E-02 Delta_ex -0.6200089E-01 Delta_ec 0.1523255E-01 Delta_et -0.2013913E+00 Pxc 0.6889878E+01 Qxc -0.4070290E+01 3,-1 70 3 -1 0.347818 -2.507365 -2.735829 Rho 0.1354090E+00 |GRAD(Rho)| 0.4142673E-15 GRAD(Rho)x -0.6739672E-16 GRAD(Rho)y 0.2772440E-15 GRAD(Rho)z -0.3003511E-15 Laplacian 0.5298445E+00 (-1/4)Del**2(Rho)) -0.1324611E+00 Diamond 0.9582806E+00 Metallicity 0.4643841E+01 Ellipticity 0.3399476E-01 Gb(Abramov) 0.1908288E+00 Vb(Abramov) -0.2491965E+00 Hb(Abramov) -0.5836769E-01 Ex_ueg -0.5135489E-01 Ec_ueg -0.7516129E-02 Delta_ex -0.5559627E-01 Delta_ec 0.1396289E-01 Delta_et -0.1834395E+00 Pxc 0.6832625E+01 Qxc -0.3981717E+01 3,-1 71 3 -1 0.347818 -2.507365 2.735829 Rho 0.1354090E+00 |GRAD(Rho)| 0.5154361E-13 GRAD(Rho)x 0.3249541E-13 GRAD(Rho)y 0.3953879E-13 GRAD(Rho)z 0.6121717E-14 Laplacian 0.5298445E+00 (-1/4)Del**2(Rho)) -0.1324611E+00 Diamond 0.9582806E+00 Metallicity 0.4643841E+01 Ellipticity 0.3399476E-01 Gb(Abramov) 0.1908288E+00 Vb(Abramov) -0.2491965E+00 Hb(Abramov) -0.5836769E-01 Ex_ueg -0.5135489E-01 Ec_ueg -0.7516129E-02 Delta_ex -0.5559627E-01 Delta_ec 0.1396289E-01 Delta_et -0.1834395E+00 Pxc 0.6832625E+01 Qxc -0.3981717E+01 3,-1 72 3 +3 1.291582 -1.284820 -2.510951 Rho 0.1123154E-01 |GRAD(Rho)| 0.1187498E-16 GRAD(Rho)x -0.7835700E-17 GRAD(Rho)y -0.3800933E-17 GRAD(Rho)z 0.8072790E-17 Laplacian 0.5023806E-01 (-1/4)Del**2(Rho)) -0.1255952E-01 Diamond 0.9176320E-03 Metallicity 0.7726430E+00 Ellipticity -0.3092980E+00 Gb(Abramov) 0.9990348E-02 Vb(Abramov) -0.7421179E-02 Hb(Abramov) 0.2569168E-02 Ex_ueg -0.1857679E-02 Ec_ueg -0.4242113E-03 Delta_ex -0.2136148E-02 Delta_ec 0.1331602E-03 Delta_et -0.1394707E-02 Pxc 0.4379136E+01 Qxc -0.1604195E+02 3,+3 73 3 -1 0.414317 -1.858928 -1.535710 Rho 0.4416593E-01 |GRAD(Rho)| 0.1933493E-15 GRAD(Rho)x 0.4176286E-18 GRAD(Rho)y -0.1827851E-15 GRAD(Rho)z -0.6303482E-16 Laplacian 0.1716503E+00 (-1/4)Del**2(Rho)) -0.4291257E-01 Diamond 0.7400727E-01 Metallicity 0.2215377E+01 Ellipticity 0.1795103E-01 Gb(Abramov) 0.4445297E-01 Vb(Abramov) -0.4599336E-01 Hb(Abramov) -0.1540399E-02 Ex_ueg -0.1153015E-01 Ec_ueg -0.2095021E-02 Delta_ex -0.1372170E-01 Delta_ec 0.5164409E-02 Delta_et -0.5271385E-01 Pxc 0.5503597E+01 Qxc -0.2656975E+01 3,-1 74 3 +1 1.485579 0.602948 -0.909677 Rho 0.6369522E-02 |GRAD(Rho)| 0.2445825E-14 GRAD(Rho)x 0.1765506E-14 GRAD(Rho)y -0.1291778E-14 GRAD(Rho)z -0.1093782E-14 Laplacian 0.2525471E-01 (-1/4)Del**2(Rho)) -0.6313676E-02 Diamond 0.4815180E-03 Metallicity 0.5971943E+00 Ellipticity -0.1385671E+01 Gb(Abramov) 0.4837533E-02 Vb(Abramov) -0.3361389E-02 Hb(Abramov) 0.1476144E-02 Ex_ueg -0.8720222E-03 Ec_ueg -0.2063168E-03 Delta_ex -0.1092108E-02 Delta_ec 0.3940826E-03 Delta_et -0.2457766E-02 Pxc 0.4226618E+01 Qxc -0.2771268E+01 3,+1 75 3 +3 1.185781 1.034269 1.680855 Rho 0.3821583E-02 |GRAD(Rho)| 0.5088234E-17 GRAD(Rho)x 0.2795156E-17 GRAD(Rho)y 0.2966388E-17 GRAD(Rho)z -0.3045944E-17 Laplacian 0.1580601E-01 (-1/4)Del**2(Rho)) -0.3951504E-02 Diamond 0.1046845E-03 Metallicity 0.4072518E+00 Ellipticity -0.1825437E+00 Gb(Abramov) 0.2902545E-02 Vb(Abramov) -0.1853587E-02 Hb(Abramov) 0.1048958E-02 Ex_ueg -0.4412752E-03 Ec_ueg -0.9655863E-04 Delta_ex -0.5446803E-03 Delta_ec 0.1365985E-03 Delta_et -0.8332322E-03 Pxc 0.4570023E+01 Qxc -0.3987455E+01 3,+3 76 3 +1 1.499359 1.456195 -2.136272 Rho 0.4747484E-02 |GRAD(Rho)| 0.4363525E-17 GRAD(Rho)x -0.3507616E-17 GRAD(Rho)y -0.1019093E-17 GRAD(Rho)z -0.2387137E-17 Laplacian 0.1935242E-01 (-1/4)Del**2(Rho)) -0.4838105E-02 Diamond 0.4456788E-03 Metallicity 0.4775114E+00 Ellipticity -0.3792178E+01 Gb(Abramov) 0.3610445E-02 Vb(Abramov) -0.2382785E-02 Hb(Abramov) 0.1227660E-02 Ex_ueg -0.5892999E-03 Ec_ueg -0.1360622E-03 Delta_ex -0.9772684E-03 Delta_ec 0.6533493E-03 Delta_et -0.3475545E-02 Pxc 0.4331106E+01 Qxc -0.1495782E+01 3,+1 77 3 +3 1.185781 1.034269 -1.680855 Rho 0.3821583E-02 |GRAD(Rho)| 0.7604774E-17 GRAD(Rho)x 0.5797041E-17 GRAD(Rho)y -0.4885511E-17 GRAD(Rho)z -0.5989052E-18 Laplacian 0.1580601E-01 (-1/4)Del**2(Rho)) -0.3951504E-02 Diamond 0.1046845E-03 Metallicity 0.4072518E+00 Ellipticity -0.1825437E+00 Gb(Abramov) 0.2902545E-02 Vb(Abramov) -0.1853587E-02 Hb(Abramov) 0.1048958E-02 Ex_ueg -0.4412752E-03 Ec_ueg -0.9655863E-04 Delta_ex -0.5446803E-03 Delta_ec 0.1365985E-03 Delta_et -0.8332322E-03 Pxc 0.4570023E+01 Qxc -0.3987455E+01 3,+3 78 3 -1 1.357148 1.979986 -0.000000 Rho 0.3981990E-01 |GRAD(Rho)| 0.3339825E-09 GRAD(Rho)x 0.2986858E-09 GRAD(Rho)y 0.1494360E-09 GRAD(Rho)z 0.4093166E-17 Laplacian 0.1533916E+00 (-1/4)Del**2(Rho)) -0.3834790E-01 Diamond 0.5658853E-01 Metallicity 0.2085988E+01 Ellipticity 0.1494727E-01 Gb(Abramov) 0.3889747E-01 Vb(Abramov) -0.3944705E-01 Hb(Abramov) -0.5495771E-03 Ex_ueg -0.1004273E-01 Ec_ueg -0.1860411E-02 Delta_ex -0.1190083E-01 Delta_ec 0.4528680E-02 Delta_et -0.4494704E-01 Pxc 0.5398127E+01 Qxc -0.2627880E+01 3,-1 79 3 +1 1.499359 1.456195 2.136272 Rho 0.4747484E-02 |GRAD(Rho)| 0.5863171E-17 GRAD(Rho)x -0.4887264E-17 GRAD(Rho)y 0.2820869E-17 GRAD(Rho)z 0.1591893E-17 Laplacian 0.1935242E-01 (-1/4)Del**2(Rho)) -0.4838105E-02 Diamond 0.4456788E-03 Metallicity 0.4775114E+00 Ellipticity -0.3792178E+01 Gb(Abramov) 0.3610445E-02 Vb(Abramov) -0.2382785E-02 Hb(Abramov) 0.1227660E-02 Ex_ueg -0.5892999E-03 Ec_ueg -0.1360622E-03 Delta_ex -0.9772684E-03 Delta_ec 0.6533493E-03 Delta_et -0.3475545E-02 Pxc 0.4331106E+01 Qxc -0.1495782E+01 3,+1 80 3 +1 1.485579 0.602948 0.909677 Rho 0.6369522E-02 |GRAD(Rho)| 0.2446664E-14 GRAD(Rho)x 0.1762869E-14 GRAD(Rho)y -0.1294841E-14 GRAD(Rho)z 0.1096287E-14 Laplacian 0.2525471E-01 (-1/4)Del**2(Rho)) -0.6313676E-02 Diamond 0.4815180E-03 Metallicity 0.5971943E+00 Ellipticity -0.1385671E+01 Gb(Abramov) 0.4837533E-02 Vb(Abramov) -0.3361389E-02 Hb(Abramov) 0.1476144E-02 Ex_ueg -0.8720222E-03 Ec_ueg -0.2063168E-03 Delta_ex -0.1092108E-02 Delta_ec 0.3940826E-03 Delta_et -0.2457766E-02 Pxc 0.4226618E+01 Qxc -0.2771268E+01 3,+1 81 3 +1 2.084461 -2.038877 -0.000000 Rho 0.4111602E-02 |GRAD(Rho)| 0.1004841E-16 GRAD(Rho)x -0.6605281E-17 GRAD(Rho)y -0.7533612E-17 GRAD(Rho)z -0.7651670E-18 Laplacian 0.1693658E-01 (-1/4)Del**2(Rho)) -0.4234145E-02 Diamond 0.3089106E-03 Metallicity 0.4293445E+00 Ellipticity -0.2347910E+01 Gb(Abramov) 0.3125748E-02 Vb(Abramov) -0.2017350E-02 Hb(Abramov) 0.1108397E-02 Ex_ueg -0.4864817E-03 Ec_ueg -0.1088840E-03 Delta_ex -0.8176419E-03 Delta_ec 0.5445746E-03 Delta_et -0.2783794E-02 Pxc 0.4467887E+01 Qxc -0.1501432E+01 3,+1 82 3 -1 2.504783 -0.325088 -2.686277 Rho 0.1760211E+00 |GRAD(Rho)| 0.1638896E-15 GRAD(Rho)x -0.1557185E-15 GRAD(Rho)y -0.2568204E-16 GRAD(Rho)z 0.4418124E-16 Laplacian 0.6880957E+00 (-1/4)Del**2(Rho)) -0.1720239E+00 Diamond 0.1687074E+01 Metallicity 0.5536547E+01 Ellipticity 0.3467985E-01 Gb(Abramov) 0.2734191E+00 Vb(Abramov) -0.3748142E+00 Hb(Abramov) -0.1013951E+00 Ex_ueg -0.7285703E-01 Ec_ueg -0.1012956E-01 Delta_ex -0.7686863E-01 Delta_ec 0.1672277E-01 Delta_et -0.2269853E+00 Pxc 0.7192516E+01 Qxc -0.4596646E+01 3,-1 83 3 -1 1.703157 -0.677782 -1.587192 Rho 0.2443033E-01 |GRAD(Rho)| 0.1338423E-12 GRAD(Rho)x -0.1055767E-12 GRAD(Rho)y -0.7991706E-13 GRAD(Rho)z 0.1950874E-13 Laplacian 0.8790870E-01 (-1/4)Del**2(Rho)) -0.2197717E-01 Diamond 0.1519735E-01 Metallicity 0.1612366E+01 Ellipticity 0.9189964E-01 Gb(Abramov) 0.2055733E-01 Vb(Abramov) -0.1913748E-01 Hb(Abramov) 0.1419850E-02 Ex_ueg -0.5235493E-02 Ec_ueg -0.1060075E-02 Delta_ex -0.5888494E-02 Delta_ec 0.2303359E-02 Delta_et -0.2001639E-01 Pxc 0.4938794E+01 Qxc -0.2556481E+01 3,-1 84 3 +1 1.652769 -0.658338 0.000000 Rho 0.6195148E-02 |GRAD(Rho)| 0.8866386E-17 GRAD(Rho)x 0.1460042E-17 GRAD(Rho)y -0.1209832E-17 GRAD(Rho)z 0.8661258E-17 Laplacian 0.2445821E-01 (-1/4)Del**2(Rho)) -0.6114552E-02 Diamond 0.4797532E-03 Metallicity 0.5887641E+00 Ellipticity -0.1449433E+01 Gb(Abramov) 0.4676373E-02 Vb(Abramov) -0.3238194E-02 Hb(Abramov) 0.1438179E-02 Ex_ueg -0.8403380E-03 Ec_ueg -0.1987020E-03 Delta_ex -0.1071999E-02 Delta_ec 0.4198260E-03 Delta_et -0.2568674E-02 Pxc 0.4229137E+01 Qxc -0.2553437E+01 3,+1 85 3 -1 1.703157 -0.677782 1.587192 Rho 0.2443033E-01 |GRAD(Rho)| 0.1338613E-12 GRAD(Rho)x -0.1055989E-12 GRAD(Rho)y -0.7991626E-13 GRAD(Rho)z -0.1952213E-13 Laplacian 0.8790870E-01 (-1/4)Del**2(Rho)) -0.2197717E-01 Diamond 0.1519735E-01 Metallicity 0.1612366E+01 Ellipticity 0.9189964E-01 Gb(Abramov) 0.2055733E-01 Vb(Abramov) -0.1913748E-01 Hb(Abramov) 0.1419850E-02 Ex_ueg -0.5235493E-02 Ec_ueg -0.1060075E-02 Delta_ex -0.5888494E-02 Delta_ec 0.2303359E-02 Delta_et -0.2001639E-01 Pxc 0.4938794E+01 Qxc -0.2556481E+01 3,-1 86 3 -1 2.504783 -0.325088 2.686277 Rho 0.1760211E+00 |GRAD(Rho)| 0.9613851E-15 GRAD(Rho)x -0.5126108E-15 GRAD(Rho)y 0.4721294E-15 GRAD(Rho)z 0.6622578E-15 Laplacian 0.6880957E+00 (-1/4)Del**2(Rho)) -0.1720239E+00 Diamond 0.1687073E+01 Metallicity 0.5536547E+01 Ellipticity 0.3467985E-01 Gb(Abramov) 0.2734191E+00 Vb(Abramov) -0.3748142E+00 Hb(Abramov) -0.1013951E+00 Ex_ueg -0.7285703E-01 Ec_ueg -0.1012956E-01 Delta_ex -0.7686863E-01 Delta_ec 0.1672276E-01 Delta_et -0.2269853E+00 Pxc 0.7192516E+01 Qxc -0.4596646E+01 3,-1 87 3 +1 3.045132 0.601527 0.000000 Rho 0.1306713E-01 |GRAD(Rho)| 0.2262670E-12 GRAD(Rho)x -0.5877452E-13 GRAD(Rho)y 0.2185001E-12 GRAD(Rho)z 0.6593803E-18 Laplacian 0.6447861E-01 (-1/4)Del**2(Rho)) -0.1611965E-01 Diamond 0.2842909E-02 Metallicity 0.7747556E+00 Ellipticity -0.1288109E+01 Gb(Abramov) 0.1282790E-01 Vb(Abramov) -0.9536147E-02 Hb(Abramov) 0.3291752E-02 Ex_ueg -0.2273136E-02 Ec_ueg -0.5090530E-03 Delta_ex -0.3225896E-02 Delta_ec 0.8087537E-03 Delta_et -0.6212072E-02 Pxc 0.4465422E+01 Qxc -0.3988725E+01 3,+1 88 3 +3 1.793230 0.265378 -0.000000 Rho 0.3953363E-02 |GRAD(Rho)| 0.9469805E-15 GRAD(Rho)x 0.6822156E-15 GRAD(Rho)y -0.6567754E-15 GRAD(Rho)z 0.1581913E-18 Laplacian 0.1571485E-01 (-1/4)Del**2(Rho)) -0.3928713E-02 Diamond 0.1050461E-03 Metallicity 0.4334250E+00 Ellipticity -0.3969047E+00 Gb(Abramov) 0.2902942E-02 Vb(Abramov) -0.1877172E-02 Hb(Abramov) 0.1025771E-02 Ex_ueg -0.4616795E-03 Ec_ueg -0.1021536E-03 Delta_ex -0.5412353E-03 Delta_ec 0.1269038E-03 Delta_et -0.7937713E-03 Pxc 0.4519465E+01 Qxc -0.4264926E+01 3,+3 89 3 -1 1.058832 -0.096957 -3.481121 Rho 0.9146162E-01 |GRAD(Rho)| 0.2743235E-14 GRAD(Rho)x 0.2337730E-14 GRAD(Rho)y 0.3922993E-15 GRAD(Rho)z -0.1380747E-14 Laplacian 0.3722166E+00 (-1/4)Del**2(Rho)) -0.9305415E-01 Diamond 0.4123042E+00 Metallicity 0.3437285E+01 Ellipticity 0.2579100E-02 Gb(Abramov) 0.1153450E+00 Vb(Abramov) -0.1376359E+00 Hb(Abramov) -0.2229089E-01 Ex_ueg -0.3043479E-01 Ec_ueg -0.4810798E-02 Delta_ex -0.3546755E-01 Delta_ec 0.1046793E-01 Delta_et -0.1275677E+00 Pxc 0.6326349E+01 Qxc -0.3388209E+01 3,-1 90 3 -1 2.992555 0.400213 -1.591456 Rho 0.1064428E+00 |GRAD(Rho)| 0.1167477E-15 GRAD(Rho)x 0.5819498E-16 GRAD(Rho)y 0.9858786E-16 GRAD(Rho)z 0.2288683E-16 Laplacian 0.4428883E+00 (-1/4)Del**2(Rho)) -0.1107221E+00 Diamond 0.5970478E+00 Metallicity 0.3719742E+01 Ellipticity 0.1812194E-01 Gb(Abramov) 0.1424576E+00 Vb(Abramov) -0.1741932E+00 Hb(Abramov) -0.3173557E-01 Ex_ueg -0.3725691E-01 Ec_ueg -0.5716960E-02 Delta_ex -0.4384499E-01 Delta_ec 0.1226795E-01 Delta_et -0.1543761E+00 Pxc 0.6516909E+01 Qxc -0.3573945E+01 3,-1 91 3 -1 2.992555 0.400213 1.591456 Rho 0.1064428E+00 |GRAD(Rho)| 0.1200017E-15 GRAD(Rho)x 0.5529770E-16 GRAD(Rho)y 0.1062315E-15 GRAD(Rho)z 0.7579251E-17 Laplacian 0.4428883E+00 (-1/4)Del**2(Rho)) -0.1107221E+00 Diamond 0.5970478E+00 Metallicity 0.3719742E+01 Ellipticity 0.1812194E-01 Gb(Abramov) 0.1424576E+00 Vb(Abramov) -0.1741932E+00 Hb(Abramov) -0.3173557E-01 Ex_ueg -0.3725691E-01 Ec_ueg -0.5716960E-02 Delta_ex -0.4384499E-01 Delta_ec 0.1226795E-01 Delta_et -0.1543761E+00 Pxc 0.6516909E+01 Qxc -0.3573945E+01 3,-1 92 3 -1 1.058832 -0.096957 3.481121 Rho 0.9146162E-01 |GRAD(Rho)| 0.2690830E-14 GRAD(Rho)x 0.2272129E-14 GRAD(Rho)y 0.3907281E-15 GRAD(Rho)z 0.1387563E-14 Laplacian 0.3722166E+00 (-1/4)Del**2(Rho)) -0.9305415E-01 Diamond 0.4123042E+00 Metallicity 0.3437285E+01 Ellipticity 0.2579100E-02 Gb(Abramov) 0.1153450E+00 Vb(Abramov) -0.1376359E+00 Hb(Abramov) -0.2229089E-01 Ex_ueg -0.3043479E-01 Ec_ueg -0.4810798E-02 Delta_ex -0.3546755E-01 Delta_ec 0.1046793E-01 Delta_et -0.1275677E+00 Pxc 0.6326349E+01 Qxc -0.3388209E+01 3,-1 93 3 +1 -1.408568 -0.072436 1.682001 Rho 0.5370890E-02 |GRAD(Rho)| 0.3294400E-17 GRAD(Rho)x 0.1762464E-17 GRAD(Rho)y -0.2695682E-18 GRAD(Rho)z -0.2770221E-17 Laplacian 0.2095173E-01 (-1/4)Del**2(Rho)) -0.5237933E-02 Diamond 0.4707352E-03 Metallicity 0.5417560E+00 Ellipticity -0.2290317E+01 Gb(Abramov) 0.3964902E-02 Vb(Abramov) -0.2691871E-02 Hb(Abramov) 0.1273031E-02 Ex_ueg -0.6946725E-03 Ec_ueg -0.1629085E-03 Delta_ex -0.9995322E-03 Delta_ec 0.5584744E-03 Delta_et -0.3139414E-02 Pxc 0.4264189E+01 Qxc -0.1789755E+01 3,+1 94 3 +1 -1.466008 1.095722 -2.517686 Rho 0.8024920E-02 |GRAD(Rho)| 0.1097878E-14 GRAD(Rho)x 0.9153648E-15 GRAD(Rho)y 0.6003566E-15 GRAD(Rho)z -0.8375462E-16 Laplacian 0.3604954E-01 (-1/4)Del**2(Rho)) -0.9012384E-02 Diamond 0.1086392E-02 Metallicity 0.6148672E+00 Ellipticity -0.1493502E+01 Gb(Abramov) 0.6931826E-02 Vb(Abramov) -0.4851268E-02 Hb(Abramov) 0.2080558E-02 Ex_ueg -0.1186605E-02 Ec_ueg -0.2793234E-03 Delta_ex -0.1721378E-02 Delta_ec 0.6911865E-03 Delta_et -0.4488260E-02 Pxc 0.4248139E+01 Qxc -0.2490468E+01 3,+1 95 3 +1 -1.466008 1.095722 2.517686 Rho 0.8024920E-02 |GRAD(Rho)| 0.7845731E-15 GRAD(Rho)x 0.7184906E-15 GRAD(Rho)y 0.2142644E-15 GRAD(Rho)z 0.2311213E-15 Laplacian 0.3604954E-01 (-1/4)Del**2(Rho)) -0.9012384E-02 Diamond 0.1086392E-02 Metallicity 0.6148672E+00 Ellipticity -0.1493502E+01 Gb(Abramov) 0.6931826E-02 Vb(Abramov) -0.4851268E-02 Hb(Abramov) 0.2080558E-02 Ex_ueg -0.1186605E-02 Ec_ueg -0.2793234E-03 Delta_ex -0.1721378E-02 Delta_ec 0.6911865E-03 Delta_et -0.4488260E-02 Pxc 0.4248139E+01 Qxc -0.2490468E+01 3,+1 96 3 +1 -1.408568 -0.072436 -1.682001 Rho 0.5370890E-02 |GRAD(Rho)| 0.1178612E-17 GRAD(Rho)x 0.1219727E-18 GRAD(Rho)y 0.7724940E-18 GRAD(Rho)z 0.8817613E-18 Laplacian 0.2095173E-01 (-1/4)Del**2(Rho)) -0.5237933E-02 Diamond 0.4707352E-03 Metallicity 0.5417560E+00 Ellipticity -0.2290317E+01 Gb(Abramov) 0.3964902E-02 Vb(Abramov) -0.2691871E-02 Hb(Abramov) 0.1273031E-02 Ex_ueg -0.6946725E-03 Ec_ueg -0.1629085E-03 Delta_ex -0.9995322E-03 Delta_ec 0.5584744E-03 Delta_et -0.3139414E-02 Pxc 0.4264189E+01 Qxc -0.1789755E+01 3,+1 97 3 -1 -0.518327 -3.126001 1.724394 Rho 0.2295766E+00 |GRAD(Rho)| 0.8343105E-15 GRAD(Rho)x -0.8256200E-15 GRAD(Rho)y -0.1013119E-15 GRAD(Rho)z -0.6451003E-16 Laplacian 0.8829965E+00 (-1/4)Del**2(Rho)) -0.2207491E+00 Diamond 0.2932016E+01 Metallicity 0.6717386E+01 Ellipticity 0.1166275E-01 Gb(Abramov) 0.3943089E+00 Vb(Abramov) -0.5678687E+00 Hb(Abramov) -0.1735598E+00 Ex_ueg -0.1038218E+00 Ec_ueg -0.1372155E-01 Delta_ex -0.1052966E+00 Delta_ec 0.1947555E-01 Delta_et -0.2680976E+00 Pxc 0.7566332E+01 Qxc -0.5406603E+01 3,-1 98 3 -1 -0.518327 -3.126001 -1.724394 Rho 0.2295766E+00 |GRAD(Rho)| 0.1478885E-15 GRAD(Rho)x -0.1387779E-16 GRAD(Rho)y -0.9578249E-16 GRAD(Rho)z -0.1118219E-15 Laplacian 0.8829965E+00 (-1/4)Del**2(Rho)) -0.2207491E+00 Diamond 0.2932016E+01 Metallicity 0.6717386E+01 Ellipticity 0.1166275E-01 Gb(Abramov) 0.3943089E+00 Vb(Abramov) -0.5678687E+00 Hb(Abramov) -0.1735598E+00 Ex_ueg -0.1038218E+00 Ec_ueg -0.1372155E-01 Delta_ex -0.1052966E+00 Delta_ec 0.1947555E-01 Delta_et -0.2680976E+00 Pxc 0.7566332E+01 Qxc -0.5406603E+01 3,-1 99 3 +1 1.512159 -1.454236 -2.871085 Rho 0.1226600E-01 |GRAD(Rho)| 0.2400898E-16 GRAD(Rho)x -0.1904423E-16 GRAD(Rho)y -0.7477964E-17 GRAD(Rho)z -0.1256298E-16 Laplacian 0.5694909E-01 (-1/4)Del**2(Rho)) -0.1423727E-01 Diamond 0.2117265E-02 Metallicity 0.7894010E+00 Ellipticity -0.1247642E+01 Gb(Abramov) 0.1136467E-01 Vb(Abramov) -0.8492064E-02 Hb(Abramov) 0.2872605E-02 Ex_ueg -0.2089242E-02 Ec_ueg -0.4718622E-03 Delta_ex -0.2749775E-02 Delta_ec 0.6217656E-03 Delta_et -0.4776424E-02 Pxc 0.4427654E+01 Qxc -0.4422526E+01 3,+1 100 3 +1 1.512159 -1.454236 2.871085 Rho 0.1226600E-01 |GRAD(Rho)| 0.2510436E-16 GRAD(Rho)x 0.1307184E-16 GRAD(Rho)y 0.2140668E-16 GRAD(Rho)z 0.1053544E-17 Laplacian 0.5694909E-01 (-1/4)Del**2(Rho)) -0.1423727E-01 Diamond 0.2117265E-02 Metallicity 0.7894010E+00 Ellipticity -0.1247642E+01 Gb(Abramov) 0.1136467E-01 Vb(Abramov) -0.8492064E-02 Hb(Abramov) 0.2872605E-02 Ex_ueg -0.2089242E-02 Ec_ueg -0.4718622E-03 Delta_ex -0.2749775E-02 Delta_ec 0.6217656E-03 Delta_et -0.4776424E-02 Pxc 0.4427654E+01 Qxc -0.4422526E+01 3,+1 101 3 -1 0.050331 -0.318587 -0.515344 Rho 0.1931333E+00 |GRAD(Rho)| 0.2922382E-15 GRAD(Rho)x -0.6166668E-16 GRAD(Rho)y 0.7720588E-16 GRAD(Rho)z 0.2750267E-15 Laplacian 0.6207646E+00 (-1/4)Del**2(Rho)) -0.1551912E+00 Diamond 0.1882844E+01 Metallicity 0.7163325E+01 Ellipticity 0.9447272E-02 Gb(Abramov) 0.2887415E+00 Vb(Abramov) -0.4222919E+00 Hb(Abramov) -0.1335504E+00 Ex_ueg -0.8245073E-01 Ec_ueg -0.1125981E-01 Delta_ex -0.7228127E-01 Delta_ec 0.1702266E-01 Delta_et -0.2407821E+00 Pxc 0.7322567E+01 Qxc -0.4246179E+01 3,-1 102 3 -1 0.050331 -0.318587 0.515344 Rho 0.1931333E+00 |GRAD(Rho)| 0.2822875E-15 GRAD(Rho)x 0.1100858E-15 GRAD(Rho)y -0.1656618E-15 GRAD(Rho)z 0.2003085E-15 Laplacian 0.6207646E+00 (-1/4)Del**2(Rho)) -0.1551912E+00 Diamond 0.1882844E+01 Metallicity 0.7163325E+01 Ellipticity 0.9447272E-02 Gb(Abramov) 0.2887415E+00 Vb(Abramov) -0.4222919E+00 Hb(Abramov) -0.1335504E+00 Ex_ueg -0.8245073E-01 Ec_ueg -0.1125981E-01 Delta_ex -0.7228127E-01 Delta_ec 0.1702266E-01 Delta_et -0.2407821E+00 Pxc 0.7322567E+01 Qxc -0.4246179E+01 3,-1 103 3 -1 0.184445 -0.412935 2.409350 Rho 0.3902879E-01 |GRAD(Rho)| 0.1462367E-15 GRAD(Rho)x -0.1205423E-16 GRAD(Rho)y -0.2993838E-17 GRAD(Rho)z 0.1457083E-15 Laplacian 0.1488246E+00 (-1/4)Del**2(Rho)) -0.3720616E-01 Diamond 0.5362087E-01 Metallicity 0.2079283E+01 Ellipticity 0.1591535E-01 Gb(Abramov) 0.3769779E-01 Vb(Abramov) -0.3818943E-01 Hb(Abramov) -0.4916341E-03 Ex_ueg -0.9777592E-02 Ec_ueg -0.1818067E-02 Delta_ex -0.1150089E-01 Delta_ec 0.4415314E-02 Delta_et -0.4358770E-01 Pxc 0.5378014E+01 Qxc -0.2604773E+01 3,-1 104 3 -1 -0.014330 0.011895 4.572708 Rho 0.2294570E+00 |GRAD(Rho)| 0.1290880E-14 GRAD(Rho)x -0.5029004E-16 GRAD(Rho)y -0.1844228E-15 GRAD(Rho)z -0.1276648E-14 Laplacian 0.8415005E+00 (-1/4)Del**2(Rho)) -0.2103751E+00 Diamond 0.2825097E+01 Metallicity 0.7042512E+01 Ellipticity 0.1668439E-01 Gb(Abramov) 0.3871783E+00 Vb(Abramov) -0.5639815E+00 Hb(Abramov) -0.1768032E+00 Ex_ueg -0.1037497E+00 Ec_ueg -0.1371335E-01 Delta_ex -0.1005189E+00 Delta_ec 0.1889230E-01 Delta_et -0.2614559E+00 Pxc 0.7565597E+01 Qxc -0.5320630E+01 3,-1 105 3 -1 0.184445 -0.412935 -2.409350 Rho 0.3902879E-01 |GRAD(Rho)| 0.1329010E-14 GRAD(Rho)x 0.2487967E-15 GRAD(Rho)y -0.1196215E-14 GRAD(Rho)z -0.5229124E-15 Laplacian 0.1488246E+00 (-1/4)Del**2(Rho)) -0.3720616E-01 Diamond 0.5362087E-01 Metallicity 0.2079283E+01 Ellipticity 0.1591535E-01 Gb(Abramov) 0.3769779E-01 Vb(Abramov) -0.3818943E-01 Hb(Abramov) -0.4916341E-03 Ex_ueg -0.9777592E-02 Ec_ueg -0.1818067E-02 Delta_ex -0.1150089E-01 Delta_ec 0.4415314E-02 Delta_et -0.4358770E-01 Pxc 0.5378014E+01 Qxc -0.2604773E+01 3,-1 106 3 -1 -0.014330 0.011895 -4.572708 Rho 0.2294570E+00 |GRAD(Rho)| 0.1414920E-14 GRAD(Rho)x -0.3182472E-16 GRAD(Rho)y -0.2236031E-15 GRAD(Rho)z 0.1396778E-14 Laplacian 0.8415005E+00 (-1/4)Del**2(Rho)) -0.2103751E+00 Diamond 0.2825097E+01 Metallicity 0.7042512E+01 Ellipticity 0.1668439E-01 Gb(Abramov) 0.3871783E+00 Vb(Abramov) -0.5639815E+00 Hb(Abramov) -0.1768032E+00 Ex_ueg -0.1037497E+00 Ec_ueg -0.1371335E-01 Delta_ex -0.1005189E+00 Delta_ec 0.1889230E-01 Delta_et -0.2614559E+00 Pxc 0.7565597E+01 Qxc -0.5320630E+01 3,-1 107 3 +1 0.102472 0.895581 -1.583694 Rho 0.8378118E-02 |GRAD(Rho)| 0.1655073E-14 GRAD(Rho)x 0.4144426E-15 GRAD(Rho)y -0.1599129E-14 GRAD(Rho)z 0.1014328E-15 Laplacian 0.3470667E-01 (-1/4)Del**2(Rho)) -0.8676666E-02 Diamond 0.9284324E-03 Metallicity 0.6861901E+00 Ellipticity -0.1406353E+01 Gb(Abramov) 0.6776751E-02 Vb(Abramov) -0.4876836E-02 Hb(Abramov) 0.1899915E-02 Ex_ueg -0.1256745E-02 Ec_ueg -0.2950635E-03 Delta_ex -0.1590085E-02 Delta_ec 0.5151491E-03 Delta_et -0.3475495E-02 Pxc 0.4259235E+01 Qxc -0.3086650E+01 3,+1 108 3 +1 1.320994 -0.422287 -2.228493 Rho 0.2021249E-01 |GRAD(Rho)| 0.3916152E-16 GRAD(Rho)x -0.3293136E-16 GRAD(Rho)y -0.5975247E-19 GRAD(Rho)z 0.2119309E-16 Laplacian 0.7740475E-01 (-1/4)Del**2(Rho)) -0.1935119E-01 Diamond 0.8548414E-02 Metallicity 0.1335197E+01 Ellipticity -0.7261568E+01 Gb(Abramov) 0.1720707E-01 Vb(Abramov) -0.1506294E-01 Hb(Abramov) 0.2144121E-02 Ex_ueg -0.4066413E-02 Ec_ueg -0.8508312E-03 Delta_ex -0.4693187E-02 Delta_ec 0.1568642E-02 Delta_et -0.1304111E-01 Pxc 0.4779342E+01 Qxc -0.2991879E+01 3,+1 109 3 +1 1.320994 -0.422287 2.228493 Rho 0.2021249E-01 |GRAD(Rho)| 0.1545667E-16 GRAD(Rho)x 0.7095046E-17 GRAD(Rho)y -0.9903792E-18 GRAD(Rho)z 0.1369628E-16 Laplacian 0.7740475E-01 (-1/4)Del**2(Rho)) -0.1935119E-01 Diamond 0.8548414E-02 Metallicity 0.1335197E+01 Ellipticity -0.7261568E+01 Gb(Abramov) 0.1720707E-01 Vb(Abramov) -0.1506294E-01 Hb(Abramov) 0.2144121E-02 Ex_ueg -0.4066413E-02 Ec_ueg -0.8508312E-03 Delta_ex -0.4693187E-02 Delta_ec 0.1568642E-02 Delta_et -0.1304111E-01 Pxc 0.4779342E+01 Qxc -0.2991879E+01 3,+1 110 3 -1 0.012554 0.847972 -3.266696 Rho 0.1292800E+00 |GRAD(Rho)| 0.2081705E-15 GRAD(Rho)x -0.2853993E-16 GRAD(Rho)y -0.2037758E-15 GRAD(Rho)z -0.3155706E-16 Laplacian 0.5353223E+00 (-1/4)Del**2(Rho)) -0.1338306E+00 Diamond 0.9164721E+00 Metallicity 0.4254841E+01 Ellipticity 0.2707014E-02 Gb(Abramov) 0.1841250E+00 Vb(Abramov) -0.2344194E+00 Hb(Abramov) -0.5029443E-01 Ex_ueg -0.4827920E-01 Ec_ueg -0.7130643E-02 Delta_ex -0.5555595E-01 Delta_ec 0.1427908E-01 Delta_et -0.1862157E+00 Pxc 0.6770666E+01 Qxc -0.3890725E+01 3,-1 111 3 -1 1.496324 -2.687017 -1.951993 Rho 0.7850768E-01 |GRAD(Rho)| 0.9232675E-13 GRAD(Rho)x 0.3265343E-13 GRAD(Rho)y 0.8337205E-13 GRAD(Rho)z 0.2251850E-13 Laplacian 0.3152526E+00 (-1/4)Del**2(Rho)) -0.7881314E-01 Diamond 0.2888218E+00 Metallicity 0.3146358E+01 Ellipticity 0.3554325E-02 Gb(Abramov) 0.9387115E-01 Vb(Abramov) -0.1089292E+00 Hb(Abramov) -0.1505801E-01 Ex_ueg -0.2482759E-01 Ec_ueg -0.4042717E-02 Delta_ex -0.2897590E-01 Delta_ec 0.9094798E-02 Delta_et -0.1071876E+00 Pxc 0.6141314E+01 Qxc -0.3185986E+01 3,-1 112 3 -1 1.496324 -2.687017 1.951993 Rho 0.7850768E-01 |GRAD(Rho)| 0.8852835E-13 GRAD(Rho)x 0.2779513E-13 GRAD(Rho)y 0.8090622E-13 GRAD(Rho)z -0.2277902E-13 Laplacian 0.3152526E+00 (-1/4)Del**2(Rho)) -0.7881314E-01 Diamond 0.2888218E+00 Metallicity 0.3146358E+01 Ellipticity 0.3554325E-02 Gb(Abramov) 0.9387115E-01 Vb(Abramov) -0.1089292E+00 Hb(Abramov) -0.1505801E-01 Ex_ueg -0.2482759E-01 Ec_ueg -0.4042717E-02 Delta_ex -0.2897590E-01 Delta_ec 0.9094798E-02 Delta_et -0.1071876E+00 Pxc 0.6141314E+01 Qxc -0.3185986E+01 3,-1 113 3 +1 1.482673 -1.461034 -1.647110 Rho 0.2011116E-01 |GRAD(Rho)| 0.1198441E-14 GRAD(Rho)x 0.7236397E-15 GRAD(Rho)y 0.1954276E-15 GRAD(Rho)z 0.9351014E-15 Laplacian 0.7707236E-01 (-1/4)Del**2(Rho)) -0.1926809E-01 Diamond 0.8450597E-02 Metallicity 0.1329769E+01 Ellipticity -0.6867320E+01 Gb(Abramov) 0.1711575E-01 Vb(Abramov) -0.1496340E-01 Hb(Abramov) 0.2152345E-02 Ex_ueg -0.4039254E-02 Ec_ueg -0.8458676E-03 Delta_ex -0.4666647E-02 Delta_ec 0.1561196E-02 Delta_et -0.1296217E-01 Pxc 0.4775279E+01 Qxc -0.2989149E+01 3,+1 114 3 +1 1.482673 -1.461034 1.647110 Rho 0.2011116E-01 |GRAD(Rho)| 0.1202726E-14 GRAD(Rho)x 0.7142489E-15 GRAD(Rho)y 0.1959577E-15 GRAD(Rho)z -0.9476283E-15 Laplacian 0.7707236E-01 (-1/4)Del**2(Rho)) -0.1926809E-01 Diamond 0.8450597E-02 Metallicity 0.1329769E+01 Ellipticity -0.6867320E+01 Gb(Abramov) 0.1711575E-01 Vb(Abramov) -0.1496340E-01 Hb(Abramov) 0.2152345E-02 Ex_ueg -0.4039254E-02 Ec_ueg -0.8458676E-03 Delta_ex -0.4666647E-02 Delta_ec 0.1561196E-02 Delta_et -0.1296217E-01 Pxc 0.4775279E+01 Qxc -0.2989149E+01 3,+1 115 3 +3 1.662039 -1.619953 -0.000000 Rho 0.3594934E-02 |GRAD(Rho)| 0.3875582E-17 GRAD(Rho)x 0.2561365E-19 GRAD(Rho)y 0.1826438E-17 GRAD(Rho)z -0.3418129E-17 Laplacian 0.1498947E-01 (-1/4)Del**2(Rho)) -0.3747368E-02 Diamond 0.1066024E-03 Metallicity 0.3878332E+00 Ellipticity -0.1458140E+00 Gb(Abramov) 0.2740471E-02 Vb(Abramov) -0.1733574E-02 Hb(Abramov) 0.1006897E-02 Ex_ueg -0.4067301E-03 Ec_ueg -0.8695741E-04 Delta_ex -0.5305479E-03 Delta_ec 0.1687038E-03 Delta_et -0.9550109E-03 Pxc 0.4677348E+01 Qxc -0.3144849E+01 3,+3 116 3 -1 2.731621 -1.561582 -1.977188 Rho 0.1864050E+00 |GRAD(Rho)| 0.7230511E-13 GRAD(Rho)x -0.5271224E-13 GRAD(Rho)y 0.4828337E-13 GRAD(Rho)z 0.1087035E-13 Laplacian 0.7228370E+00 (-1/4)Del**2(Rho)) -0.1807093E+00 Diamond 0.1896224E+01 Metallicity 0.5798764E+01 Ellipticity 0.4318537E-01 Gb(Abramov) 0.2951212E+00 Vb(Abramov) -0.4095332E+00 Hb(Abramov) -0.1144120E+00 Ex_ueg -0.7864332E-01 Ec_ueg -0.1081343E-01 Delta_ex -0.8190705E-01 Delta_ec 0.1727210E-01 Delta_et -0.2357342E+00 Pxc 0.7272748E+01 Qxc -0.4742159E+01 3,-1 117 3 -1 2.731621 -1.561582 1.977188 Rho 0.1864050E+00 |GRAD(Rho)| 0.7184129E-13 GRAD(Rho)x -0.5315176E-13 GRAD(Rho)y 0.4711688E-13 GRAD(Rho)z -0.1077317E-13 Laplacian 0.7228370E+00 (-1/4)Del**2(Rho)) -0.1807093E+00 Diamond 0.1896224E+01 Metallicity 0.5798764E+01 Ellipticity 0.4318537E-01 Gb(Abramov) 0.2951212E+00 Vb(Abramov) -0.4095332E+00 Hb(Abramov) -0.1144120E+00 Ex_ueg -0.7864332E-01 Ec_ueg -0.1081343E-01 Delta_ex -0.8190705E-01 Delta_ec 0.1727210E-01 Delta_et -0.2357342E+00 Pxc 0.7272748E+01 Qxc -0.4742159E+01 3,-1 118 3 -1 -0.978419 -0.197335 -3.450466 Rho 0.2266665E+00 |GRAD(Rho)| 0.1777011E-13 GRAD(Rho)x 0.1725378E-13 GRAD(Rho)y 0.1432380E-14 GRAD(Rho)z -0.4004053E-14 Laplacian 0.8791496E+00 (-1/4)Del**2(Rho)) -0.2197874E+00 Diamond 0.2865958E+01 Metallicity 0.6604847E+01 Ellipticity 0.1670256E-01 Gb(Abramov) 0.3884686E+00 Vb(Abramov) -0.5571498E+00 Hb(Abramov) -0.1686812E+00 Ex_ueg -0.1020708E+00 Ec_ueg -0.1352228E-01 Delta_ex -0.1044396E+00 Delta_ec 0.1937257E-01 Delta_et -0.2661631E+00 Pxc 0.7548343E+01 Qxc -0.5391110E+01 3,-1 119 3 -1 -0.978419 -0.197335 3.450466 Rho 0.2266665E+00 |GRAD(Rho)| 0.1853564E-13 GRAD(Rho)x 0.1798594E-13 GRAD(Rho)y 0.1438906E-14 GRAD(Rho)z 0.4243296E-14 Laplacian 0.8791496E+00 (-1/4)Del**2(Rho)) -0.2197874E+00 Diamond 0.2865958E+01 Metallicity 0.6604847E+01 Ellipticity 0.1670256E-01 Gb(Abramov) 0.3884686E+00 Vb(Abramov) -0.5571498E+00 Hb(Abramov) -0.1686812E+00 Ex_ueg -0.1020708E+00 Ec_ueg -0.1352228E-01 Delta_ex -0.1044396E+00 Delta_ec 0.1937257E-01 Delta_et -0.2661631E+00 Pxc 0.7548343E+01 Qxc -0.5391110E+01 3,-1 120 3 +1 0.586057 3.428180 0.000000 Rho 0.1283508E-01 |GRAD(Rho)| 0.2565876E-16 GRAD(Rho)x -0.7291670E-17 GRAD(Rho)y 0.2301746E-17 GRAD(Rho)z 0.2449297E-16 Laplacian 0.6118556E-01 (-1/4)Del**2(Rho)) -0.1529639E-01 Diamond 0.2272280E-02 Metallicity 0.7924315E+00 Ellipticity -0.1179721E+01 Gb(Abramov) 0.1221782E-01 Vb(Abramov) -0.9139245E-02 Hb(Abramov) 0.3078573E-02 Ex_ueg -0.2219473E-02 Ec_ueg -0.4982551E-03 Delta_ex -0.2951490E-02 Delta_ec 0.5977222E-03 Delta_et -0.4701384E-02 Pxc 0.4454490E+01 Qxc -0.4937896E+01 3,+1 121 3 +3 1.291582 -1.284820 2.510951 Rho 0.1123154E-01 |GRAD(Rho)| 0.2081401E-16 GRAD(Rho)x 0.9837504E-17 GRAD(Rho)y 0.3053043E-17 GRAD(Rho)z -0.1808661E-16 Laplacian 0.5023806E-01 (-1/4)Del**2(Rho)) -0.1255952E-01 Diamond 0.9176320E-03 Metallicity 0.7726430E+00 Ellipticity -0.3092980E+00 Gb(Abramov) 0.9990348E-02 Vb(Abramov) -0.7421179E-02 Hb(Abramov) 0.2569168E-02 Ex_ueg -0.1857679E-02 Ec_ueg -0.4242113E-03 Delta_ex -0.2136148E-02 Delta_ec 0.1331602E-03 Delta_et -0.1394707E-02 Pxc 0.4379136E+01 Qxc -0.1604195E+02 3,+3 122 3 -1 2.735073 1.887372 0.702286 Rho 0.1714048E+00 |GRAD(Rho)| 0.6440793E-12 GRAD(Rho)x -0.3573597E-12 GRAD(Rho)y -0.5305303E-12 GRAD(Rho)z 0.7529773E-13 Laplacian 0.7102295E+00 (-1/4)Del**2(Rho)) -0.1775574E+00 Diamond 0.1678610E+01 Metallicity 0.5131601E+01 Ellipticity 0.2881923E-01 Gb(Abramov) 0.2702305E+00 Vb(Abramov) -0.3629037E+00 Hb(Abramov) -0.9267315E-01 Ex_ueg -0.7032058E-01 Ec_ueg -0.9827533E-02 Delta_ex -0.7874751E-01 Delta_ec 0.1726098E-01 Delta_et -0.2332632E+00 Pxc 0.7155467E+01 Qxc -0.4562168E+01 3,-1 123 3 -1 1.869310 3.033988 -0.702717 Rho 0.1237530E+00 |GRAD(Rho)| 0.4715298E-12 GRAD(Rho)x 0.4242073E-12 GRAD(Rho)y 0.1107617E-12 GRAD(Rho)z 0.1735521E-12 Laplacian 0.4941691E+00 (-1/4)Del**2(Rho)) -0.1235423E+00 Diamond 0.7956679E+00 Metallicity 0.4285459E+01 Ellipticity 0.2897219E-01 Gb(Abramov) 0.1706007E+00 Vb(Abramov) -0.2176592E+00 Hb(Abramov) -0.4705846E-01 Ex_ueg -0.4554697E-01 Ec_ueg -0.6785167E-02 Delta_ex -0.5066029E-01 Delta_ec 0.1315523E-01 Delta_et -0.1700185E+00 Pxc 0.6712727E+01 Qxc -0.3850962E+01 3,-1 124 3 -1 1.869310 3.033988 0.702717 Rho 0.1237530E+00 |GRAD(Rho)| 0.3992088E-15 GRAD(Rho)x -0.2908982E-15 GRAD(Rho)y 0.1177850E-15 GRAD(Rho)z 0.2467238E-15 Laplacian 0.4941691E+00 (-1/4)Del**2(Rho)) -0.1235423E+00 Diamond 0.7956679E+00 Metallicity 0.4285459E+01 Ellipticity 0.2897219E-01 Gb(Abramov) 0.1706007E+00 Vb(Abramov) -0.2176592E+00 Hb(Abramov) -0.4705846E-01 Ex_ueg -0.4554697E-01 Ec_ueg -0.6785167E-02 Delta_ex -0.5066029E-01 Delta_ec 0.1315523E-01 Delta_et -0.1700185E+00 Pxc 0.6712727E+01 Qxc -0.3850962E+01 3,-1 125 3 -1 3.934713 -0.663813 -2.248495 Rho 0.2333233E+00 |GRAD(Rho)| 0.5419289E-15 GRAD(Rho)x 0.5064308E-15 GRAD(Rho)y 0.3876362E-16 GRAD(Rho)z -0.1889764E-15 Laplacian 0.8341155E+00 (-1/4)Del**2(Rho)) -0.2085289E+00 Diamond 0.2868325E+01 Metallicity 0.7305508E+01 Ellipticity 0.2661376E-02 Gb(Abramov) 0.3929208E+00 Vb(Abramov) -0.5773127E+00 Hb(Abramov) -0.1843919E+00 Ex_ueg -0.1060871E+00 Ec_ueg -0.1397879E-01 Delta_ex -0.1001321E+00 Delta_ec 0.1874569E-01 Delta_et -0.2600892E+00 Pxc 0.7589145E+01 Qxc -0.5341609E+01 3,-1 126 3 -1 3.934713 -0.663813 2.248495 Rho 0.2333233E+00 |GRAD(Rho)| 0.2237966E-14 GRAD(Rho)x -0.5128276E-15 GRAD(Rho)y 0.1787917E-14 GRAD(Rho)z -0.1244529E-14 Laplacian 0.8341155E+00 (-1/4)Del**2(Rho)) -0.2085289E+00 Diamond 0.2868325E+01 Metallicity 0.7305508E+01 Ellipticity 0.2661376E-02 Gb(Abramov) 0.3929208E+00 Vb(Abramov) -0.5773127E+00 Hb(Abramov) -0.1843919E+00 Ex_ueg -0.1060871E+00 Ec_ueg -0.1397879E-01 Delta_ex -0.1001321E+00 Delta_ec 0.1874569E-01 Delta_et -0.2600892E+00 Pxc 0.7589145E+01 Qxc -0.5341609E+01 3,-1 127 3 -1 -0.745141 3.774310 2.302367 Rho 0.2383950E+00 |GRAD(Rho)| 0.4409032E-15 GRAD(Rho)x -0.2225054E-15 GRAD(Rho)y -0.3465110E-15 GRAD(Rho)z -0.1575346E-15 Laplacian 0.8759931E+00 (-1/4)Del**2(Rho)) -0.2189983E+00 Diamond 0.3067436E+01 Metallicity 0.7210094E+01 Ellipticity 0.4571745E-02 Gb(Abramov) 0.4091652E+00 Vb(Abramov) -0.5993322E+00 Hb(Abramov) -0.1901669E+00 Ex_ueg -0.1091728E+00 Ec_ueg -0.1432823E-01 Delta_ex -0.1056215E+00 Delta_ec 0.1933447E-01 Delta_et -0.2675106E+00 Pxc 0.7619419E+01 Qxc -0.5462859E+01 3,-1 128 3 -1 -0.745141 3.774310 -2.302367 Rho 0.2383950E+00 |GRAD(Rho)| 0.2236478E-14 GRAD(Rho)x 0.3833197E-15 GRAD(Rho)y -0.1786331E-14 GRAD(Rho)z 0.1289930E-14 Laplacian 0.8759931E+00 (-1/4)Del**2(Rho)) -0.2189983E+00 Diamond 0.3067436E+01 Metallicity 0.7210094E+01 Ellipticity 0.4571745E-02 Gb(Abramov) 0.4091652E+00 Vb(Abramov) -0.5993322E+00 Hb(Abramov) -0.1901669E+00 Ex_ueg -0.1091728E+00 Ec_ueg -0.1432823E-01 Delta_ex -0.1056215E+00 Delta_ec 0.1933447E-01 Delta_et -0.2675106E+00 Pxc 0.7619419E+01 Qxc -0.5462859E+01 3,-1 129 3 +3 0.528822 3.085322 -0.000000 Rho 0.1231842E-01 |GRAD(Rho)| 0.2221027E-16 GRAD(Rho)x -0.2577574E-17 GRAD(Rho)y -0.2204599E-16 GRAD(Rho)z 0.7915242E-18 Laplacian 0.5647272E-01 (-1/4)Del**2(Rho)) -0.1411818E-01 Diamond 0.1213429E-02 Metallicity 0.8017382E+00 Ellipticity -0.5885011E+00 Gb(Abramov) 0.1129864E-01 Vb(Abramov) -0.8479089E-02 Hb(Abramov) 0.2819546E-02 Ex_ueg -0.2101156E-02 Ec_ueg -0.4742881E-03 Delta_ex -0.2479191E-02 Delta_ec 0.1689064E-03 Delta_et -0.1702008E-02 Pxc 0.4430125E+01 Qxc -0.1467790E+02 3,+3 130 3 -1 0.414317 -1.858928 1.535710 Rho 0.4416593E-01 |GRAD(Rho)| 0.1679603E-16 GRAD(Rho)x -0.2315459E-17 GRAD(Rho)y -0.1077087E-16 GRAD(Rho)z 0.1267807E-16 Laplacian 0.1716503E+00 (-1/4)Del**2(Rho)) -0.4291257E-01 Diamond 0.7400727E-01 Metallicity 0.2215377E+01 Ellipticity 0.1795103E-01 Gb(Abramov) 0.4445297E-01 Vb(Abramov) -0.4599336E-01 Hb(Abramov) -0.1540399E-02 Ex_ueg -0.1153015E-01 Ec_ueg -0.2095021E-02 Delta_ex -0.1372170E-01 Delta_ec 0.5164409E-02 Delta_et -0.5271385E-01 Pxc 0.5503597E+01 Qxc -0.2656975E+01 3,-1 131 3 +1 0.506590 -1.756760 0.000000 Rho 0.9109514E-02 |GRAD(Rho)| 0.4101096E-16 GRAD(Rho)x 0.7931097E-17 GRAD(Rho)y -0.4022632E-16 GRAD(Rho)z 0.9163399E-18 Laplacian 0.3962517E-01 (-1/4)Del**2(Rho)) -0.9906293E-02 Diamond 0.1201821E-02 Metallicity 0.6909829E+00 Ellipticity -0.1401022E+01 Gb(Abramov) 0.7745042E-02 Vb(Abramov) -0.5583791E-02 Hb(Abramov) 0.2161251E-02 Ex_ueg -0.1405115E-02 Ec_ueg -0.3278344E-03 Delta_ex -0.1859752E-02 Delta_ec 0.5984427E-03 Delta_et -0.4118617E-02 Pxc 0.4286052E+01 Qxc -0.3107653E+01 3,+1 132 3 +1 0.301011 -1.292750 -2.411331 Rho 0.2552408E-01 |GRAD(Rho)| 0.1972481E-16 GRAD(Rho)x -0.4342126E-17 GRAD(Rho)y 0.1138849E-16 GRAD(Rho)z -0.1550859E-16 Laplacian 0.1022140E+00 (-1/4)Del**2(Rho)) -0.2555350E-01 Diamond 0.1474002E-01 Metallicity 0.1491717E+01 Ellipticity -0.5742605E+01 Gb(Abramov) 0.2338877E-01 Vb(Abramov) -0.2122403E-01 Hb(Abramov) 0.2164737E-02 Ex_ueg -0.5550327E-02 Ec_ueg -0.1115137E-02 Delta_ex -0.6496481E-02 Delta_ec 0.1920131E-02 Delta_et -0.1699514E-01 Pxc 0.4977260E+01 Qxc -0.3383353E+01 3,+1 133 3 +1 0.301011 -1.292750 2.411331 Rho 0.2552408E-01 |GRAD(Rho)| 0.1670815E-16 GRAD(Rho)x -0.2771988E-17 GRAD(Rho)y 0.6133706E-17 GRAD(Rho)z 0.1529235E-16 Laplacian 0.1022140E+00 (-1/4)Del**2(Rho)) -0.2555350E-01 Diamond 0.1474002E-01 Metallicity 0.1491717E+01 Ellipticity -0.5742605E+01 Gb(Abramov) 0.2338877E-01 Vb(Abramov) -0.2122403E-01 Hb(Abramov) 0.2164737E-02 Ex_ueg -0.5550327E-02 Ec_ueg -0.1115137E-02 Delta_ex -0.6496481E-02 Delta_ec 0.1920131E-02 Delta_et -0.1699514E-01 Pxc 0.4977260E+01 Qxc -0.3383353E+01 3,+1 134 3 -1 0.130930 -1.143005 -3.559443 Rho 0.1415999E+00 |GRAD(Rho)| 0.2119766E-15 GRAD(Rho)x -0.2755229E-16 GRAD(Rho)y 0.2101726E-15 GRAD(Rho)z 0.1563623E-17 Laplacian 0.5500091E+00 (-1/4)Del**2(Rho)) -0.1375023E+00 Diamond 0.1050510E+01 Metallicity 0.4819641E+01 Ellipticity 0.3456755E-01 Gb(Abramov) 0.2021201E+00 Vb(Abramov) -0.2667380E+00 Hb(Abramov) -0.6461785E-01 Ex_ueg -0.5450908E-01 Ec_ueg -0.7907972E-02 Delta_ex -0.5835066E-01 Delta_ec 0.1435548E-01 Delta_et -0.1899464E+00 Pxc 0.6892928E+01 Qxc -0.4064696E+01 3,-1 135 3 -1 0.130930 -1.143005 3.559443 Rho 0.1415999E+00 |GRAD(Rho)| 0.4674798E-15 GRAD(Rho)x -0.3266837E-16 GRAD(Rho)y 0.4636862E-15 GRAD(Rho)z 0.4965138E-16 Laplacian 0.5500091E+00 (-1/4)Del**2(Rho)) -0.1375023E+00 Diamond 0.1050510E+01 Metallicity 0.4819641E+01 Ellipticity 0.3456755E-01 Gb(Abramov) 0.2021201E+00 Vb(Abramov) -0.2667380E+00 Hb(Abramov) -0.6461785E-01 Ex_ueg -0.5450908E-01 Ec_ueg -0.7907972E-02 Delta_ex -0.5835066E-01 Delta_ec 0.1435548E-01 Delta_et -0.1899464E+00 Pxc 0.6892928E+01 Qxc -0.4064696E+01 3,-1 136 3 -1 3.185738 -0.734551 -0.891862 Rho 0.1385025E+00 |GRAD(Rho)| 0.1750654E-13 GRAD(Rho)x 0.2623454E-14 GRAD(Rho)y -0.1687695E-13 GRAD(Rho)z -0.3842521E-14 Laplacian 0.5862818E+00 (-1/4)Del**2(Rho)) -0.1465705E+00 Diamond 0.1081171E+01 Metallicity 0.4357822E+01 Ellipticity 0.1102201E-01 Gb(Abramov) 0.2041683E+00 Vb(Abramov) -0.2617661E+00 Hb(Abramov) -0.5759783E-01 Ex_ueg -0.5292513E-01 Ec_ueg -0.7711622E-02 Delta_ex -0.6176309E-01 Delta_ec 0.1520118E-01 Delta_et -0.2000829E+00 Pxc 0.6863035E+01 Qxc -0.4063046E+01 3,-1 137 3 -1 -1.958311 0.835497 -0.723924 Rho 0.4529228E-01 |GRAD(Rho)| 0.4426991E-16 GRAD(Rho)x 0.3891758E-16 GRAD(Rho)y 0.3788448E-17 GRAD(Rho)z 0.2075801E-16 Laplacian 0.1198430E+00 (-1/4)Del**2(Rho)) -0.2996076E-01 Diamond 0.8110226E-01 Metallicity 0.3309080E+01 Ellipticity 0.4063243E-02 Gb(Abramov) 0.3649760E-01 Vb(Abramov) -0.4303444E-01 Hb(Abramov) -0.6536839E-02 Ex_ueg -0.1192387E-01 Ec_ueg -0.2156350E-02 Delta_ex -0.1099937E-01 Delta_ec 0.6031081E-02 Delta_et -0.6246516E-01 Pxc 0.5529655E+01 Qxc -0.1823781E+01 3,-1 138 3 -1 -1.958311 0.835497 0.723924 Rho 0.4529228E-01 |GRAD(Rho)| 0.5522499E-16 GRAD(Rho)x 0.1844649E-16 GRAD(Rho)y -0.2238148E-16 GRAD(Rho)z -0.4699570E-16 Laplacian 0.1198430E+00 (-1/4)Del**2(Rho)) -0.2996076E-01 Diamond 0.8110226E-01 Metallicity 0.3309080E+01 Ellipticity 0.4063243E-02 Gb(Abramov) 0.3649760E-01 Vb(Abramov) -0.4303444E-01 Hb(Abramov) -0.6536839E-02 Ex_ueg -0.1192387E-01 Ec_ueg -0.2156350E-02 Delta_ex -0.1099937E-01 Delta_ec 0.6031081E-02 Delta_et -0.6246516E-01 Pxc 0.5529655E+01 Qxc -0.1823781E+01 3,-1 139 3 -1 -0.828796 -0.040240 0.000000 Rho 0.2156942E+00 |GRAD(Rho)| 0.1185154E-15 GRAD(Rho)x -0.1457116E-16 GRAD(Rho)y 0.3130485E-16 GRAD(Rho)z -0.1133737E-15 Laplacian 0.8493885E+00 (-1/4)Del**2(Rho)) -0.2123471E+00 Diamond 0.2811011E+01 Metallicity 0.6293675E+01 Ellipticity 0.5108280E-02 Gb(Abramov) 0.3643054E+00 Vb(Abramov) -0.5162637E+00 Hb(Abramov) -0.1519583E+00 Ex_ueg -0.9553660E-01 Ec_ueg -0.1277513E-01 Delta_ex -0.1008560E+00 Delta_ec 0.2120569E-01 Delta_et -0.2993671E+00 Pxc 0.7478326E+01 Qxc -0.4756083E+01 3,-1 140 3 -1 0.482928 3.276382 -1.508650 Rho 0.1513611E+00 |GRAD(Rho)| 0.1126857E-15 GRAD(Rho)x 0.1065229E-16 GRAD(Rho)y -0.1097755E-15 GRAD(Rho)z -0.2310706E-16 Laplacian 0.5977941E+00 (-1/4)Del**2(Rho)) -0.1494485E+00 Diamond 0.1225195E+01 Metallicity 0.4955476E+01 Ellipticity 0.3698995E-01 Gb(Abramov) 0.2230638E+00 Vb(Abramov) -0.2966791E+00 Hb(Abramov) -0.7361526E-01 Ex_ueg -0.5957593E-01 Ec_ueg -0.8530702E-02 Delta_ex -0.6434567E-01 Delta_ec 0.1514305E-01 Delta_et -0.2018585E+00 Pxc 0.6983708E+01 Qxc -0.4249189E+01 3,-1 141 3 -1 0.482928 3.276382 1.508650 Rho 0.1513611E+00 |GRAD(Rho)| 0.8185432E-16 GRAD(Rho)x 0.4044074E-16 GRAD(Rho)y -0.7049347E-16 GRAD(Rho)z -0.9764596E-17 Laplacian 0.5977941E+00 (-1/4)Del**2(Rho)) -0.1494485E+00 Diamond 0.1225195E+01 Metallicity 0.4955476E+01 Ellipticity 0.3698995E-01 Gb(Abramov) 0.2230638E+00 Vb(Abramov) -0.2966791E+00 Hb(Abramov) -0.7361526E-01 Ex_ueg -0.5957593E-01 Ec_ueg -0.8530702E-02 Delta_ex -0.6434567E-01 Delta_ec 0.1514305E-01 Delta_et -0.2018585E+00 Pxc 0.6983708E+01 Qxc -0.4249189E+01 3,-1 142 3 -1 0.641786 -3.923983 -2.210633 Rho 0.2283359E+00 |GRAD(Rho)| 0.6721688E-13 GRAD(Rho)x 0.6332193E-13 GRAD(Rho)y -0.1572104E-13 GRAD(Rho)z -0.1616451E-13 Laplacian 0.8416897E+00 (-1/4)Del**2(Rho)) -0.2104224E+00 Diamond 0.2805652E+01 Metallicity 0.6983687E+01 Ellipticity 0.1647998E-01 Gb(Abramov) 0.3852023E+00 Vb(Abramov) -0.5599823E+00 Hb(Abramov) -0.1747799E+00 Ex_ueg -0.1030744E+00 Ec_ueg -0.1363653E-01 Delta_ex -0.1003940E+00 Delta_ec 0.1888804E-01 Delta_et -0.2611899E+00 Pxc 0.7558691E+01 Qxc -0.5315213E+01 3,-1 143 3 -1 3.185738 -0.734551 0.891862 Rho 0.1385025E+00 |GRAD(Rho)| 0.2777432E-12 GRAD(Rho)x -0.5638190E-13 GRAD(Rho)y -0.2474850E-12 GRAD(Rho)z 0.1127545E-12 Laplacian 0.5862818E+00 (-1/4)Del**2(Rho)) -0.1465705E+00 Diamond 0.1081171E+01 Metallicity 0.4357822E+01 Ellipticity 0.1102201E-01 Gb(Abramov) 0.2041683E+00 Vb(Abramov) -0.2617661E+00 Hb(Abramov) -0.5759783E-01 Ex_ueg -0.5292513E-01 Ec_ueg -0.7711622E-02 Delta_ex -0.6176309E-01 Delta_ec 0.1520118E-01 Delta_et -0.2000829E+00 Pxc 0.6863035E+01 Qxc -0.4063046E+01 3,-1 144 3 -1 0.012554 0.847972 3.266696 Rho 0.1292800E+00 |GRAD(Rho)| 0.5921453E-15 GRAD(Rho)x -0.3416423E-16 GRAD(Rho)y -0.5790317E-15 GRAD(Rho)z 0.1191267E-15 Laplacian 0.5353223E+00 (-1/4)Del**2(Rho)) -0.1338306E+00 Diamond 0.9164721E+00 Metallicity 0.4254841E+01 Ellipticity 0.2707014E-02 Gb(Abramov) 0.1841250E+00 Vb(Abramov) -0.2344194E+00 Hb(Abramov) -0.5029443E-01 Ex_ueg -0.4827920E-01 Ec_ueg -0.7130643E-02 Delta_ex -0.5555595E-01 Delta_ec 0.1427908E-01 Delta_et -0.1862157E+00 Pxc 0.6770666E+01 Qxc -0.3890725E+01 3,-1 145 3 -1 2.735073 1.887372 -0.702286 Rho 0.1714048E+00 |GRAD(Rho)| 0.4541954E-13 GRAD(Rho)x 0.2687161E-13 GRAD(Rho)y -0.3437723E-13 GRAD(Rho)z 0.1261179E-13 Laplacian 0.7102295E+00 (-1/4)Del**2(Rho)) -0.1775574E+00 Diamond 0.1678610E+01 Metallicity 0.5131601E+01 Ellipticity 0.2881923E-01 Gb(Abramov) 0.2702305E+00 Vb(Abramov) -0.3629037E+00 Hb(Abramov) -0.9267315E-01 Ex_ueg -0.7032058E-01 Ec_ueg -0.9827533E-02 Delta_ex -0.7874751E-01 Delta_ec 0.1726098E-01 Delta_et -0.2332632E+00 Pxc 0.7155467E+01 Qxc -0.4562168E+01 3,-1 146 3 -1 -0.010497 0.570897 -0.000000 Rho 0.1838656E+00 |GRAD(Rho)| 0.3949924E-16 GRAD(Rho)x 0.3639059E-16 GRAD(Rho)y 0.1438129E-16 GRAD(Rho)z 0.5393800E-17 Laplacian 0.5365046E+00 (-1/4)Del**2(Rho)) -0.1341261E+00 Diamond 0.1541753E+01 Metallicity 0.7636142E+01 Ellipticity 0.2745061E-02 Gb(Abramov) 0.2601185E+00 Vb(Abramov) -0.3861108E+00 Hb(Abramov) -0.1259923E+00 Ex_ueg -0.7721810E-01 Ec_ueg -0.1064562E-01 Delta_ex -0.6177740E-01 Delta_ec 0.1499967E-01 Delta_et -0.2110253E+00 Pxc 0.7253511E+01 Qxc -0.4118584E+01 3,-1 147 3 -1 -0.698868 3.496106 -0.801749 Rho 0.1376066E+00 |GRAD(Rho)| 0.1482572E-15 GRAD(Rho)x 0.3525012E-16 GRAD(Rho)y -0.1436636E-15 GRAD(Rho)z 0.9920450E-17 Laplacian 0.5417406E+00 (-1/4)Del**2(Rho)) -0.1354352E+00 Diamond 0.9911196E+00 Metallicity 0.4665382E+01 Ellipticity 0.3374474E-01 Gb(Abramov) 0.1955996E+00 Vb(Abramov) -0.2557640E+00 Hb(Abramov) -0.6016440E-01 Ex_ueg -0.5246916E-01 Ec_ueg -0.7654942E-02 Delta_ex -0.5697917E-01 Delta_ec 0.1406536E-01 Delta_et -0.1849425E+00 Pxc 0.6854286E+01 Qxc -0.4051028E+01 3,-1 148 3 -1 -0.698868 3.496106 0.801749 Rho 0.1376066E+00 |GRAD(Rho)| 0.3372253E-15 GRAD(Rho)x 0.6161995E-16 GRAD(Rho)y -0.1880142E-15 GRAD(Rho)z 0.2730834E-15 Laplacian 0.5417406E+00 (-1/4)Del**2(Rho)) -0.1354352E+00 Diamond 0.9911196E+00 Metallicity 0.4665382E+01 Ellipticity 0.3374474E-01 Gb(Abramov) 0.1955996E+00 Vb(Abramov) -0.2557640E+00 Hb(Abramov) -0.6016440E-01 Ex_ueg -0.5246916E-01 Ec_ueg -0.7654942E-02 Delta_ex -0.5697917E-01 Delta_ec 0.1406536E-01 Delta_et -0.1849425E+00 Pxc 0.6854286E+01 Qxc -0.4051028E+01 3,-1 149 3 -1 3.230361 3.146391 -0.000000 Rho 0.2360263E+00 |GRAD(Rho)| 0.5265932E-13 GRAD(Rho)x 0.2815565E-13 GRAD(Rho)y 0.4450016E-13 GRAD(Rho)z 0.2504453E-17 Laplacian 0.8619135E+00 (-1/4)Del**2(Rho)) -0.2154784E+00 Diamond 0.2990725E+01 Metallicity 0.7206927E+01 Ellipticity 0.2905070E-03 Gb(Abramov) 0.4024751E+00 Vb(Abramov) -0.5894718E+00 Hb(Abramov) -0.1869967E+00 Ex_ueg -0.1077289E+00 Ec_ueg -0.1416485E-01 Delta_ex -0.1037004E+00 Delta_ec 0.1916391E-01 Delta_et -0.2654199E+00 Pxc 0.7605366E+01 Qxc -0.5411237E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 73 69 98 111 70 142 106 53 63 65 148 141 127 85 143 91 117 86 126 105 110 118 89 134 149 78 145 122 123 124 104 103 119 144 135 92 130 97 67 71 112 68 83 90 136 82 116 125 51 66 62 128 140 147 101 139 138 137 146 102 50 47 48 49 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 19 21 21 23 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 45 46 36 36 23 28 46 45 2.419815 1.935797 1.759676 2.183214 1.963273 1.762446 1.760549 2.465390 1.933115 1.915653 1.958505 1.919991 1.745425 2.693907 1.943373 2.049300 1.839074 1.861072 1.754554 2.475892 1.971074 1.764624 2.120563 1.946081 1.749717 2.466351 1.862943 1.862943 1.999742 1.999742 1.760549 2.475892 1.764624 1.971074 1.946081 2.120563 2.419815 1.759676 1.935797 1.963273 2.183214 1.762446 2.693907 2.049300 1.943373 1.861072 1.839074 1.754554 2.465390 1.915653 1.933115 1.745425 1.919991 1.958505 1.579782 1.530797 1.721198 1.721198 1.603449 1.579782 2.977906 2.977906 1.007759 1.007759 2.420973 1.936150 1.759699 2.183732 1.963856 1.762471 1.760580 2.466573 1.934354 1.916123 1.959030 1.920500 1.745432 2.694746 1.943785 2.049683 1.839393 1.861481 1.754567 2.477118 1.971376 1.764680 2.121074 1.946603 1.749724 2.467531 1.863371 1.863371 2.000306 2.000305 1.760581 2.477119 1.764680 1.971375 1.946601 2.121072 2.420972 1.759699 1.936150 1.963856 2.183731 1.762469 2.694747 2.049683 1.943831 1.861481 1.839392 1.754568 2.466571 1.916124 1.934355 1.745430 1.920501 1.959031 1.579792 1.530867 1.726632 1.726632 1.603477 1.579790 2.984820 2.984822 1.007834 1.007833 27 23 21 25 24 22 22 29 23 23 23 23 23 31 23 24 23 22 21 29 23 22 25 23 22 29 22 22 23 23 25 29 22 23 23 25 27 21 23 25 25 22 31 24 25 23 23 21 29 23 23 22 23 23 19 21 22 22 21 19 33 33 20 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 W O W W 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 O O O H H 2.3386 -0.8581 2.4326 2.3966 2.3355 2.4657 2.3355 -0.8314 -0.8581 2.3386 2.3966 2.4326 -1.0337 -0.9209 -1.0590 -1.0337 -0.8219 -0.9771 -0.8210 -0.9584 -0.7957 -0.9892 -0.7957 -0.9924 -0.9771 -0.8219 -0.9584 -0.8210 -0.9794 -0.8204 -0.9876 -1.0095 -0.9607 -0.9766 -0.9607 2.2165 -0.8620 -0.9794 -1.0095 -0.9876 -0.8620 -0.8509 -0.8204 -0.8509 0.2767 0.2767 2.1333 1.9541 2.1040 2.1056 2.1304 2.0903 2.1304 1.9586 1.9541 2.1333 2.1056 2.1040 1.8965 1.9109 1.8937 1.8965 1.9564 1.9279 1.9565 1.9333 1.8743 1.9275 1.8743 1.9287 1.9279 1.9564 1.9333 1.9565 1.9389 1.9601 1.9386 1.9359 1.9419 1.9358 1.9419 2.5645 1.9536 1.9389 1.9359 1.9386 1.9536 1.9565 1.9601 1.9565 0.5620 0.5620 6.1163 4.8720 6.1040 6.1058 6.1200 6.0872 6.1200 4.8392 4.8720 6.1163 6.1058 6.1040 5.1002 4.9684 5.1275 5.1002 4.8332 5.0206 4.8324 4.9948 4.8909 5.0331 4.8909 5.0344 5.0206 4.8332 4.9948 4.8324 5.0109 4.8263 5.0184 5.0421 4.9884 5.0097 4.9884 7.4059 4.8769 5.0109 5.0421 5.0184 4.8769 4.8614 4.8263 4.8614 0.1613 0.1613 3.3831 0.0320 3.3302 3.3628 3.3853 3.3271 3.3853 0.0336 0.0320 3.3831 3.3628 3.3302 0.0370 0.0416 0.0378 0.0370 0.0323 0.0287 0.0321 0.0303 0.0304 0.0286 0.0304 0.0292 0.0287 0.0323 0.0303 0.0321 0.0296 0.0341 0.0307 0.0315 0.0303 0.0312 0.0303 0.8130 0.0316 0.0296 0.0315 0.0307 0.0316 0.0330 0.0341 0.0330 0.0000 0.0000 14.0287 0.0000 14.0292 14.0292 14.0287 14.0297 14.0287 0.0000 0.0000 14.0287 14.0292 14.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 W O W W 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 O O O H H 2.477511 -0.909836 2.506783 2.484977 2.475265 2.504037 2.475265 -0.874586 -0.909836 2.477511 2.484977 2.506783 -1.024911 -0.804898 -1.036334 -1.024911 -0.884188 -0.984140 -0.879751 -0.970979 -0.641719 -0.995859 -0.641719 -0.989624 -0.984140 -0.884188 -0.970979 -0.879751 -0.987292 -0.860635 -0.976233 -0.990694 -0.975476 -0.979911 -0.975476 1.999771 -0.914197 -0.987292 -0.990694 -0.976233 -0.914197 -0.898482 -0.860635 -0.898482 0.042699 0.042699 1.939608 -0.826182 1.945279 1.923066 1.933347 1.932822 1.933347 -0.786780 -0.826182 1.939608 1.923066 1.945279 -0.729153 -0.715630 -0.734008 -0.729153 -0.793125 -0.730827 -0.787394 -0.749447 -0.795909 -0.729601 -0.795909 -0.715400 -0.730827 -0.793125 -0.749447 -0.787394 -0.825409 -0.755286 -0.805579 -0.803346 -0.826486 -0.794955 -0.826486 1.589424 -0.834348 -0.825409 -0.803346 -0.805579 -0.834348 -0.812826 -0.755286 -0.812826 0.311081 0.311081 2.034807 -0.800998 2.035484 2.026860 2.029700 2.037541 2.029700 -0.747673 -0.800998 2.034807 2.026860 2.035484 -0.801323 -0.722630 -0.817400 -0.801323 -0.793594 -0.816587 -0.802661 -0.819821 -0.834574 -0.838628 -0.834574 -0.812249 -0.816587 -0.793594 -0.819821 -0.802661 -0.852115 -0.731045 -0.851125 -0.871765 -0.846818 -0.837375 -0.846818 1.567226 -0.812335 -0.852115 -0.871765 -0.851125 -0.812335 -0.780318 -0.731045 -0.780318 0.373820 0.373820 -21.30790727 5.01514143 -0.00000000 21.89014746 73.48522864 18.57988512 -0.00000000 -24.96021260 -0.00000000 -48.52501604 -326.9882 352.6680 -6.3352 -361.8514 -61.0281 -403.5348 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 Nov01-2023 19:11:30 Nodes: 1 Procs: 1 0 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Nov01-2023 19:11:31 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov01-2023 19:11:32 Nodes: 1 Procs: 1 Nov01-2023 19:11:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Nov01-2023 19:11:35 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7 -14.82342723 -14.82502434 -14.82653888 -14.82720582 -14.82844743 -14.82913287 -14.82960176 -14.82980219 -14.82965852 -14.82964356 -14.82963274 GEOMETRY CONVERGED