ion-CSP 2.1.4__py3-none-any.whl → 2.1.5__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- ion_CSP/__init__.py +2 -2
- ion_CSP/gen_opt.py +19 -15
- ion_CSP/model/model.pt +0 -0
- ion_CSP/model/options/README.md +5 -0
- ion_CSP/model/options/model.ckpt-4000000.pt +0 -0
- ion_CSP/param/INCAR_0 +16 -0
- ion_CSP/param/INCAR_1 +19 -0
- ion_CSP/param/INCAR_2 +19 -0
- ion_CSP/param/INCAR_3 +19 -0
- ion_CSP/param/POTCAR_C +2319 -0
- ion_CSP/param/POTCAR_H +1563 -0
- ion_CSP/param/POTCAR_N +2351 -0
- ion_CSP/param/POTCAR_O +2487 -0
- ion_CSP/param/g16_sub.sh +21 -0
- ion_CSP/param/sub_final.sh +91 -0
- ion_CSP/param/sub_ori.sh +74 -0
- ion_CSP/param/sub_supple.sh +56 -0
- ion_CSP/task_manager.py +1 -1
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.5.dist-info}/METADATA +4 -3
- ion_csp-2.1.5.dist-info/RECORD +44 -0
- run/update_changelog.py +68 -0
- ion_csp-2.1.4.dist-info/RECORD +0 -28
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.5.dist-info}/WHEEL +0 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.5.dist-info}/entry_points.txt +0 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.5.dist-info}/licenses/LICENSE +0 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.5.dist-info}/top_level.txt +0 -0
ion_CSP/param/POTCAR_O
ADDED
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@@ -0,0 +1,2487 @@
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PAW_PBE O 08Apr2002
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6.00000000000000
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parameters from PSCTR are:
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VRHFIN =O: s2p4
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LEXCH = PE
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EATOM = 432.3788 eV, 31.7789 Ry
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TITEL = PAW_PBE O 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 16.000; ZVAL = 6.000 mass and valenz
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RCORE = 1.520 outmost cutoff radius
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RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 605.392
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DEXC = 0.000
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RMAX = 1.553 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.550 radius for radial grids
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RDEPT = 1.329 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -514.6923 2.0000
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2 0 0.50 -23.9615 2.0000
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2 1 0.50 -9.0305 4.0000
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3 2 1.50 -9.5241 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -23.9615318 23 1.200
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0 -9.5240782 23 1.200
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1 -9.0304911 23 1.520
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1 8.1634956 23 1.520
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2 -9.5240782 7 1.500
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Error from kinetic energy argument (eV)
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NDATA = 100
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STEP = 20.000 1.050
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163. 160. 159. 156. 154. 151. 148. 146.
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142. 139. 137. 134. 130. 126. 123. 119.
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115. 111. 108. 102. 98.8 95.2 90.0 86.6
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83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4
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49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4
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23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47
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7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37
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1.03 0.721 0.493 0.329 0.215 0.138 0.882E-01 0.534E-01
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0.367E-01 0.267E-01 0.223E-01 0.205E-01 0.193E-01 0.181E-01 0.162E-01 0.138E-01
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0.112E-01 0.878E-02 0.646E-02 0.490E-02 0.370E-02 0.300E-02 0.259E-02 0.238E-02
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0.219E-02 0.196E-02 0.167E-02 0.132E-02 0.100E-02 0.764E-03 0.617E-03 0.544E-03
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0.522E-03 0.507E-03 0.467E-03 0.403E-03 0.312E-03 0.236E-03 0.181E-03 0.157E-03
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0.152E-03 0.150E-03 0.139E-03 0.118E-03
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END of PSCTR-controll parameters
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local part
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122.832189257630
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0.23159076E+02 0.23156323E+02 0.23152891E+02 0.23147171E+02 0.23139165E+02
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0.23128873E+02 0.23116296E+02 0.23101432E+02 0.23084278E+02 0.23064830E+02
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0.23043078E+02 0.23019012E+02 0.22992619E+02 0.22963881E+02 0.22932780E+02
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0.22899292E+02 0.22863394E+02 0.22825057E+02 0.22784252E+02 0.22740947E+02
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0.22695106E+02 0.22646690E+02 0.22595660E+02 0.22541970E+02 0.22485572E+02
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0.22426415E+02 0.22364442E+02 0.22299595E+02 0.22231811E+02 0.22161023E+02
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0.22087162E+02 0.22010155E+02 0.21929927E+02 0.21846399E+02 0.21759491E+02
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0.21669120E+02 0.21575204E+02 0.21477655E+02 0.21376389E+02 0.21271317E+02
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0.21162354E+02 0.21049412E+02 0.20932407E+02 0.20811254E+02 0.20685873E+02
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0.20556184E+02 0.20422114E+02 0.20283592E+02 0.20140552E+02 0.19992934E+02
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0.19840684E+02 0.19683757E+02 0.19522111E+02 0.19355716E+02 0.19184549E+02
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0.19008597E+02 0.18827857E+02 0.18642337E+02 0.18452054E+02 0.18257039E+02
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0.18057334E+02 0.17852993E+02 0.17644083E+02 0.17430684E+02 0.17212889E+02
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0.16990805E+02 0.16764551E+02 0.16534262E+02 0.16300082E+02 0.16062173E+02
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0.15820708E+02 0.15575872E+02 0.15327866E+02 0.15076899E+02 0.14823194E+02
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0.14566987E+02 0.14308521E+02 0.14048052E+02 0.13785844E+02 0.13522170E+02
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0.13257311E+02 0.12991555E+02 0.12725195E+02 0.12458529E+02 0.12191862E+02
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0.11925499E+02 0.11659748E+02 0.11394918E+02 0.11131317E+02 0.10869254E+02
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0.10609033E+02 0.10350957E+02 0.10095322E+02 0.98424191E+01 0.95925338E+01
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0.93459424E+01 0.91029131E+01 0.88637039E+01 0.86285623E+01 0.83977240E+01
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0.81714123E+01 0.79498370E+01 0.77331941E+01 0.75216648E+01 0.73154148E+01
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0.71145940E+01 0.69193361E+01 0.67297579E+01 0.65459593E+01 0.63680230E+01
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0.61960140E+01 0.60299801E+01 0.58699517E+01 0.57159415E+01 0.55679454E+01
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0.54259421E+01 0.52898937E+01 0.51597461E+01 0.50354294E+01 0.49168586E+01
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0.48039340E+01 0.46965419E+01 0.45945555E+01 0.44978356E+01 0.44062315E+01
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0.43195814E+01 0.42377142E+01 0.41604497E+01 0.40875997E+01 0.40189692E+01
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0.39543575E+01 0.38935589E+01 0.38363637E+01 0.37825597E+01 0.37319327E+01
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0.36842680E+01 0.36393508E+01 0.35969678E+01 0.35569077E+01 0.35189623E+01
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0.34829274E+01 0.34486035E+01 0.34157967E+01 0.33843192E+01 0.33539905E+01
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0.33246375E+01 0.32960954E+01 0.32682079E+01 0.32408281E+01 0.32138185E+01
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0.31870516E+01 0.31604100E+01 0.31337865E+01 0.31070846E+01 0.30802181E+01
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0.30531115E+01 0.30256997E+01 0.29979279E+01 0.29697517E+01 0.29411363E+01
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0.29120570E+01 0.28824981E+01 0.28524530E+01 0.28219238E+01 0.27909204E+01
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0.27594606E+01 0.27275691E+01 0.26952771E+01 0.26626218E+01 0.26296457E+01
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0.25963962E+01 0.25629247E+01 0.25292860E+01 0.24955381E+01 0.24617409E+01
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0.24279562E+01 0.23942467E+01 0.23606758E+01 0.23273066E+01 0.22942016E+01
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0.22614221E+01 0.22290277E+01 0.21970760E+01 0.21656219E+01 0.21347173E+01
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0.21044110E+01 0.20747480E+01 0.20457692E+01 0.20175117E+01 0.19900079E+01
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0.19632859E+01 0.19373690E+01 0.19122757E+01 0.18880199E+01 0.18646106E+01
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0.18420521E+01 0.18203440E+01 0.17994812E+01 0.17794544E+01 0.17602500E+01
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0.17418502E+01 0.17242334E+01 0.17073746E+01 0.16912454E+01 0.16758144E+01
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0.16610474E+01 0.16469079E+01 0.16333574E+01 0.16203556E+01 0.16078610E+01
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0.15958307E+01 0.15842216E+01 0.15729898E+01 0.15620918E+01 0.15514842E+01
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0.15411242E+01 0.15309702E+01 0.15209814E+01 0.15111189E+01 0.15013454E+01
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0.14916254E+01 0.14819259E+01 0.14722160E+01 0.14624673E+01 0.14526543E+01
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0.14427541E+01 0.14327467E+01 0.14226150E+01 0.14123449E+01 0.14019253E+01
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0.13913480E+01 0.13806076E+01 0.13697019E+01 0.13586312E+01 0.13473984E+01
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0.13360094E+01 0.13244720E+01 0.13127965E+01 0.13009955E+01 0.12890832E+01
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0.12770756E+01 0.12649904E+01 0.12528465E+01 0.12406638E+01 0.12284633E+01
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108
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0.12162666E+01 0.12040955E+01 0.11919724E+01 0.11799196E+01 0.11679590E+01
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109
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0.11561124E+01 0.11444009E+01 0.11328447E+01 0.11214633E+01 0.11102750E+01
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0.10992968E+01 0.10885445E+01 0.10780322E+01 0.10677726E+01 0.10577767E+01
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111
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0.10480535E+01 0.10386106E+01 0.10294535E+01 0.10205860E+01 0.10120100E+01
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0.10037256E+01 0.99573111E+00 0.98802302E+00 0.98059619E+00 0.97344388E+00
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0.96655777E+00 0.95992813E+00 0.95354389E+00 0.94739277E+00 0.94146141E+00
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0.93573549E+00 0.93019985E+00 0.92483868E+00 0.91963564E+00 0.91457398E+00
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0.90963674E+00 0.90480684E+00 0.90006727E+00 0.89540118E+00 0.89079207E+00
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0.88622388E+00 0.88168111E+00 0.87714897E+00 0.87261346E+00 0.86806148E+00
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0.86348092E+00 0.85886072E+00 0.85419098E+00 0.84946295E+00 0.84466914E+00
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0.83980333E+00 0.83486058E+00 0.82983722E+00 0.82473092E+00 0.81954060E+00
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0.81426645E+00 0.80890988E+00 0.80347350E+00 0.79796101E+00 0.79237722E+00
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0.78672792E+00 0.78101981E+00 0.77526043E+00 0.76945809E+00 0.76362171E+00
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0.75776079E+00 0.75188527E+00 0.74600545E+00 0.74013186E+00 0.73427518E+00
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0.72844613E+00 0.72265536E+00 0.71691337E+00 0.71123040E+00 0.70561634E+00
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0.70008066E+00 0.69463230E+00 0.68927961E+00 0.68403029E+00 0.67889132E+00
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0.67386890E+00 0.66896843E+00 0.66419444E+00 0.65955058E+00 0.65503961E+00
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0.65066336E+00 0.64642275E+00 0.64231779E+00 0.63834759E+00 0.63451038E+00
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0.63080353E+00 0.62722361E+00 0.62376640E+00 0.62042695E+00 0.61719965E+00
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0.61407827E+00 0.61105604E+00 0.60812569E+00 0.60527956E+00 0.60250964E+00
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0.59980765E+00 0.59716514E+00 0.59457353E+00 0.59202421E+00 0.58950861E+00
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0.58701826E+00 0.58454489E+00 0.58208046E+00 0.57961727E+00 0.57714797E+00
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0.57466567E+00 0.57216395E+00 0.56963692E+00 0.56707928E+00 0.56448633E+00
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0.56185400E+00 0.55917889E+00 0.55645829E+00 0.55369014E+00 0.55087311E+00
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0.54800654E+00 0.54509046E+00 0.54212556E+00 0.53911318E+00 0.53605530E+00
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0.53295448E+00 0.52981384E+00 0.52663701E+00 0.52342811E+00 0.52019167E+00
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0.51693261E+00 0.51365617E+00 0.51036786E+00 0.50707338E+00 0.50377862E+00
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0.50048955E+00 0.49721218E+00 0.49395251E+00 0.49071647E+00 0.48750986E+00
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0.48433829E+00 0.48120716E+00 0.47812159E+00 0.47508636E+00 0.47210591E+00
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0.46918428E+00 0.46632508E+00 0.46353145E+00 0.46080606E+00 0.45815110E+00
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0.45556823E+00 0.45305860E+00 0.45062282E+00 0.44826101E+00 0.44597273E+00
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0.44375707E+00 0.44161261E+00 0.43953746E+00 0.43752927E+00 0.43558527E+00
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0.43370232E+00 0.43187688E+00 0.43010511E+00 0.42838289E+00 0.42670584E+00
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141
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0.42506939E+00 0.42346879E+00 0.42189920E+00 0.42035569E+00 0.41883331E+00
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0.41732712E+00 0.41583226E+00 0.41434394E+00 0.41285754E+00 0.41136861E+00
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0.40987293E+00 0.40836651E+00 0.40684568E+00 0.40530705E+00 0.40374758E+00
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0.40216459E+00 0.40055578E+00 0.39891922E+00 0.39725340E+00 0.39555721E+00
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0.39382995E+00 0.39207134E+00 0.39028149E+00 0.38846093E+00 0.38661055E+00
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0.38473164E+00 0.38282582E+00 0.38089505E+00 0.37894160E+00 0.37696803E+00
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0.37497713E+00 0.37297194E+00 0.37095567E+00 0.36893171E+00 0.36690355E+00
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148
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0.36487479E+00 0.36284908E+00 0.36083009E+00 0.35882146E+00 0.35682682E+00
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149
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0.35484967E+00 0.35289344E+00 0.35096139E+00 0.34905661E+00 0.34718199E+00
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150
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0.34534019E+00 0.34353365E+00 0.34176451E+00 0.34003465E+00 0.33834565E+00
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151
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0.33669877E+00 0.33509498E+00 0.33353491E+00 0.33201887E+00 0.33054686E+00
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0.32911854E+00 0.32773328E+00 0.32639013E+00 0.32508786E+00 0.32382497E+00
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0.32259969E+00 0.32141002E+00 0.32025373E+00 0.31912841E+00 0.31803148E+00
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|
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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174
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177
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178
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180
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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|
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249
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|
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250
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0.79222523E-01 0.79029713E-01 0.78834802E-01 0.78638088E-01 0.78439887E-01
|
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251
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0.78240534E-01 0.78040377E-01 0.77839773E-01 0.77639090E-01 0.77438697E-01
|
|
252
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0.77238964E-01 0.77040257E-01 0.76842936E-01 0.76647351E-01 0.76453836E-01
|
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253
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0.76262713E-01 0.76074279E-01 0.75888812E-01 0.75706566E-01 0.75527767E-01
|
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254
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0.75352611E-01 0.75181266E-01 0.75013866E-01 0.74850514E-01 0.74691276E-01
|
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255
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0.74536186E-01 0.74385241E-01 0.74238407E-01 0.74095612E-01 0.73956753E-01
|
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256
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0.73821695E-01 0.73690270E-01 0.73562286E-01 0.73437519E-01 0.73315724E-01
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257
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|
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258
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0.72631089E-01 0.72521667E-01 0.72412679E-01 0.72303780E-01 0.72194632E-01
|
|
259
|
+
gradient corrections used for XC
|
|
260
|
+
5
|
|
261
|
+
core charge-density (partial)
|
|
262
|
+
0.26956851E-02 0.26948879E-02 0.26924976E-02 0.26885178E-02 0.26829551E-02
|
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263
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264
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265
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266
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|
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267
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|
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268
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|
|
269
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0.18630061E-02 0.18226882E-02 0.17820431E-02 0.17411227E-02 0.16999786E-02
|
|
270
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0.16586620E-02 0.16172234E-02 0.15757125E-02 0.15341786E-02 0.14926697E-02
|
|
271
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0.14512331E-02 0.14099150E-02 0.13687605E-02 0.13278136E-02 0.12871169E-02
|
|
272
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0.12467118E-02 0.12066384E-02 0.11669351E-02 0.11276391E-02 0.10887861E-02
|
|
273
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|
|
274
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0.86676047E-03 0.83186896E-03 0.79764634E-03 0.76411323E-03 0.73128851E-03
|
|
275
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0.69918935E-03 0.66783118E-03 0.63722777E-03 0.60739118E-03 0.57833182E-03
|
|
276
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0.55005845E-03 0.52257823E-03 0.49589673E-03 0.47001796E-03 0.44494445E-03
|
|
277
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0.42067724E-03 0.39721593E-03 0.37455875E-03 0.35270258E-03 0.33164303E-03
|
|
278
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0.31137445E-03 0.29189001E-03 0.27318174E-03 0.25524059E-03 0.23805651E-03
|
|
279
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0.22161846E-03 0.20591448E-03 0.19093180E-03 0.17665682E-03 0.16307522E-03
|
|
280
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0.15017201E-03 0.13793157E-03 0.12633773E-03 0.11537381E-03 0.10502268E-03
|
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281
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0.95266838E-04 0.86088431E-04 0.77469330E-04 0.69391177E-04 0.61835435E-04
|
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282
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0.54783440E-04 0.48216450E-04 0.42115690E-04 0.36462395E-04 0.31237860E-04
|
|
283
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0.26423475E-04 0.22000766E-04 0.17951438E-04 0.14257401E-04 0.10900813E-04
|
|
284
|
+
0.78641060E-05 0.51300188E-05 0.26816223E-05 0.50234588E-06 -0.14239987E-05
|
|
285
|
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|
|
286
|
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|
|
287
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|
|
288
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|
289
|
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|
|
290
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|
291
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292
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293
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427
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428
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429
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430
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431
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432
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433
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434
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435
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436
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437
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438
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439
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440
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441
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442
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443
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445
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446
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447
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448
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449
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450
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451
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452
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453
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454
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455
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456
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457
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458
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459
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460
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461
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462
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+
kinetic energy density (partial)
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|
463
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464
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465
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466
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467
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468
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469
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470
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471
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472
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473
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474
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475
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476
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477
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478
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479
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480
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481
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482
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483
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484
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485
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486
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487
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488
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489
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490
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491
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492
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493
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494
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495
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496
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497
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498
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499
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500
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501
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502
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503
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504
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505
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506
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507
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508
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509
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510
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0.80723191E-04 0.90286392E-04 0.98766377E-04 0.10615995E-03 0.11247114E-03
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511
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0.11771077E-03 0.12189609E-03 0.12505034E-03 0.12720230E-03 0.12838584E-03
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512
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0.12863943E-03 0.12800575E-03 0.12653111E-03 0.12426509E-03 0.12125998E-03
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513
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0.11757039E-03 0.11325275E-03 0.10836489E-03 0.10296562E-03 0.97114283E-04
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514
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0.90870380E-04 0.84293186E-04 0.77441386E-04 0.70372734E-04 0.63143731E-04
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515
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0.55809335E-04 0.48422678E-04 0.41034823E-04 0.33694534E-04 0.26448077E-04
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516
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517
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518
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519
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520
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521
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522
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523
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524
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525
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0.79203713E-05 0.10312553E-04 0.12548149E-04 0.14618547E-04 0.16516511E-04
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526
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527
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0.24048036E-04 0.24648585E-04 0.25065940E-04 0.25304059E-04 0.25367891E-04
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528
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0.25263316E-04 0.24997066E-04 0.24576658E-04 0.24010318E-04 0.23306901E-04
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529
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0.22475813E-04 0.21526935E-04 0.20470544E-04 0.19317232E-04 0.18077830E-04
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530
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0.16763333E-04 0.15384825E-04 0.13953405E-04 0.12480118E-04 0.10975890E-04
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531
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0.94514623E-05 0.79173292E-05 0.63836844E-05 0.48603660E-05 0.33568078E-05
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532
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533
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534
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535
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536
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537
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538
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539
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540
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541
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542
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543
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544
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545
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546
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547
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548
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549
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550
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551
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552
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553
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554
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555
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556
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557
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558
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559
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|
|
560
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561
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562
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563
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564
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572
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573
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574
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575
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576
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0.97015251E-06 0.94980830E-06 0.92391344E-06 0.89274560E-06 0.85660946E-06
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577
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0.81583425E-06 0.77077117E-06 0.72179077E-06 0.66928031E-06 0.61364093E-06
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578
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0.55528494E-06 0.49463302E-06 0.43211147E-06 0.36814942E-06 0.30317614E-06
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579
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0.23761838E-06 0.17189779E-06 0.10642840E-06 0.41614252E-07 -0.22152940E-07
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580
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581
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582
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583
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584
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585
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586
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587
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588
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0.68941283E-07 0.10959143E-06 0.14878951E-06 0.18631852E-06 0.22197590E-06
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589
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0.25557458E-06 0.28694375E-06 0.31592969E-06 0.34239634E-06 0.36622584E-06
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590
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0.38731891E-06 0.40559510E-06 0.42099294E-06 0.43346998E-06 0.44300268E-06
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591
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0.44958621E-06 0.45323413E-06 0.45397795E-06 0.45186662E-06 0.44696592E-06
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592
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0.43935768E-06 0.42913907E-06 0.41642161E-06 0.40133032E-06 0.38400262E-06
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593
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0.36458730E-06 0.34324338E-06 0.32013892E-06 0.29544987E-06 0.26935876E-06
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594
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0.24205353E-06 0.21372623E-06 0.18457177E-06 0.15478664E-06 0.12456772E-06
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595
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0.94111017E-07 0.63610470E-07 0.33256812E-07 0.32364356E-08 -0.26269679E-07
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596
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-0.55086980E-07 -0.83048311E-07 -0.10999481E-06 -0.13577673E-06 -0.16025422E-06
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597
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-0.18329801E-06 -0.20479000E-06 -0.22462382E-06 -0.24270524E-06 -0.25895259E-06
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598
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-0.27329699E-06 -0.28568257E-06 -0.29606660E-06 -0.30441950E-06 -0.31072480E-06
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599
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+
-0.31497903E-06 -0.31719146E-06 -0.31738388E-06 -0.31559021E-06 -0.31185610E-06
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600
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-0.30623842E-06 -0.29880474E-06 -0.28963270E-06 -0.27880938E-06 -0.26643058E-06
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601
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+
-0.25260010E-06 -0.23742893E-06 -0.22103446E-06 -0.20353965E-06 -0.18507217E-06
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602
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+
-0.16576352E-06 -0.14574817E-06 -0.12516265E-06 -0.10414472E-06 -0.82832453E-07
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603
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+
-0.61363399E-07 -0.39873743E-07 -0.18497485E-07 0.26343491E-08 0.23394466E-07
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604
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+
0.43660027E-07 0.63313332E-07 0.82242455E-07 0.10034184E-06 0.11751286E-06
|
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605
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+
0.13366427E-06 0.14871269E-06 0.16258297E-06 0.17520849E-06 0.18653148E-06
|
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606
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+
0.19650319E-06 0.20508406E-06 0.21224378E-06 0.21796138E-06 0.22222513E-06
|
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607
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+
0.22503254E-06 0.22639016E-06 0.22631341E-06 0.22482634E-06 0.22196135E-06
|
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608
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+
0.21775882E-06 0.21226678E-06 0.20554044E-06 0.19764175E-06 0.18863890E-06
|
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609
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+
0.17860583E-06 0.16762163E-06 0.15577001E-06 0.14313867E-06 0.12981872E-06
|
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610
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+
0.11590408E-06 0.10149079E-06 0.86676465E-07 0.71559597E-07 0.56238975E-07
|
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611
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+
0.40813056E-07 0.25379365E-07 0.10033908E-07 -0.51293959E-08 -0.20019260E-07
|
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612
|
+
-0.34547551E-07 -0.48629785E-07 -0.62185585E-07 -0.75139115E-07 -0.87419477E-07
|
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613
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+
-0.98961065E-07 -0.10970389E-06 -0.11959386E-06 -0.12858301E-06 -0.13662972E-06
|
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614
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+
-0.14369885E-06 -0.14976189E-06 -0.15479699E-06 -0.15878899E-06 -0.16172945E-06
|
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615
|
+
-0.16361657E-06 -0.16445508E-06 -0.16425614E-06 -0.16303716E-06 -0.16082158E-06
|
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616
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+
-0.15763866E-06 -0.15352316E-06 -0.14851511E-06 -0.14265942E-06 -0.13600555E-06
|
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617
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+
-0.12860714E-06 -0.12052161E-06 -0.11180973E-06 -0.10253523E-06 -0.92764326E-07
|
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618
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+
-0.82565291E-07 -0.72007998E-07 -0.61163465E-07 -0.50103397E-07 -0.38899736E-07
|
|
619
|
+
-0.27624215E-07 -0.16347912E-07 -0.51408281E-08 0.59285300E-08 0.16793551E-07
|
|
620
|
+
0.27389898E-07 0.37655876E-07 0.47532767E-07 0.56965148E-07 0.65901187E-07
|
|
621
|
+
0.74292904E-07 0.82096410E-07 0.89272116E-07 0.95784914E-07 0.10160432E-06
|
|
622
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+
0.10670461E-06 0.11106488E-06 0.11466912E-06 0.11750624E-06 0.11957006E-06
|
|
623
|
+
0.12085928E-06 0.12137740E-06 0.12113265E-06 0.12013786E-06 0.11841029E-06
|
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624
|
+
0.11597150E-06 0.11284710E-06 0.10906660E-06 0.10466311E-06 0.99673114E-07
|
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625
|
+
0.94136174E-07 0.88094665E-07 0.81593458E-07 0.74679606E-07 0.67402029E-07
|
|
626
|
+
0.59811178E-07 0.51958703E-07 0.43897120E-07 0.35679472E-07 0.27358994E-07
|
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627
|
+
0.18988783E-07 0.10621471E-07 0.23089097E-08 -0.58981411E-08 -0.13950308E-07
|
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628
|
+
-0.21799890E-07 -0.29401128E-07 -0.36710458E-07 -0.43686751E-07 -0.50291527E-07
|
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629
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+
-0.56489158E-07 -0.62247046E-07 -0.67535779E-07 -0.72329266E-07 -0.76604856E-07
|
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630
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+
-0.80343419E-07 -0.83529424E-07 -0.86150974E-07 -0.88199833E-07 -0.89671426E-07
|
|
631
|
+
-0.90564808E-07 -0.90882626E-07 -0.90631048E-07 -0.89819673E-07 -0.88461429E-07
|
|
632
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+
-0.86572440E-07 -0.84171886E-07 -0.81281839E-07 -0.77927087E-07 -0.74134942E-07
|
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633
|
+
-0.69935039E-07 -0.65359115E-07 -0.60440792E-07 -0.55215334E-07 -0.49719414E-07
|
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634
|
+
-0.43990863E-07 -0.38068426E-07 -0.31991503E-07 -0.25799905E-07 -0.19533596E-07
|
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635
|
+
-0.13232449E-07 -0.69359987E-08 -0.68320373E-09 0.54877859E-08 0.11539853E-07
|
|
636
|
+
0.17437127E-07 0.23145190E-07 0.28631266E-07 0.33864403E-07 0.38815637E-07
|
|
637
|
+
0.43458145E-07 0.47767378E-07 0.51721185E-07 0.55299914E-07 0.58486500E-07
|
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638
|
+
0.61266536E-07 0.63628321E-07 0.65562902E-07 0.67064087E-07 0.68128445E-07
|
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639
|
+
0.68755296E-07 0.68946669E-07 0.68707259E-07 0.68044361E-07 0.66967788E-07
|
|
640
|
+
0.65489777E-07 0.63624882E-07 0.61389851E-07 0.58803498E-07 0.55886551E-07
|
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641
|
+
0.52661507E-07 0.49152464E-07 0.45384953E-07 0.41385761E-07 0.37182750E-07
|
|
642
|
+
0.32804668E-07 0.28280964E-07 0.23641595E-07 0.18916832E-07 0.14137075E-07
|
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643
|
+
0.93326598E-08 0.45336709E-08 -0.23023726E-09 -0.49300196E-08 -0.95374107E-08
|
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644
|
+
-0.14025089E-07 -0.18366833E-07 -0.22537668E-07 -0.26514004E-07 -0.30273762E-07
|
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645
|
+
-0.33796492E-07 -0.37063475E-07 -0.40057820E-07 -0.42764539E-07 -0.45170619E-07
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646
|
+
-0.47265073E-07 -0.49038985E-07 -0.50485532E-07 -0.51600007E-07 -0.52379812E-07
|
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647
|
+
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|
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648
|
+
-0.50145914E-07 -0.48682284E-07 -0.46935321E-07 -0.44919479E-07 -0.42650690E-07
|
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649
|
+
-0.40146243E-07 -0.37424662E-07 -0.34505576E-07 -0.31409580E-07 -0.28158102E-07
|
|
650
|
+
-0.24773254E-07 -0.21277693E-07 -0.17694470E-07 -0.14046882E-07 -0.10358331E-07
|
|
651
|
+
-0.66521720E-08 -0.29515738E-08 0.72062322E-09 0.43420435E-08 0.78909080E-08
|
|
652
|
+
0.11346161E-07 0.14687592E-07 0.17895946E-07 0.20953036E-07 0.23841836E-07
|
|
653
|
+
0.26546574E-07 0.29052813E-07 0.31347525E-07 0.33419149E-07 0.35257650E-07
|
|
654
|
+
0.36854555E-07 0.38202994E-07 0.39297713E-07 0.40135093E-07 0.40713149E-07
|
|
655
|
+
0.41031524E-07 0.41091468E-07 0.40895811E-07 0.40448931E-07 0.39756698E-07
|
|
656
|
+
0.38826428E-07 0.37666817E-07 0.36287869E-07 0.34700821E-07 0.32918055E-07
|
|
657
|
+
0.30953010E-07 0.28820087E-07 0.26534545E-07 0.24112399E-07 0.21570312E-07
|
|
658
|
+
0.18925484E-07 0.16195537E-07 0.13398406E-07 0.10552219E-07 0.76751892E-08
|
|
659
|
+
0.47854954E-08 0.19011747E-08 -0.95998873E-09 -0.37805697E-08 -0.65436053E-08
|
|
660
|
+
-0.92326938E-08 -0.11832089E-07 -0.14326788E-07 -0.16702618E-07 -0.18946310E-07
|
|
661
|
+
-0.21045572E-07 -0.22989151E-07 -0.24766892E-07 -0.26369787E-07 -0.27790014E-07
|
|
662
|
+
-0.29020975E-07 -0.30057320E-07 -0.30894962E-07 -0.31531094E-07 -0.31964184E-07
|
|
663
|
+
Kinetic energy density valence
|
|
664
|
+
0.18956303E+03 0.18932861E+03 0.18862781E+03 0.18746800E+03 0.18586123E+03
|
|
665
|
+
0.18382392E+03 0.18137647E+03 0.17854271E+03 0.17534940E+03 0.17182563E+03
|
|
666
|
+
0.16800222E+03 0.16391115E+03 0.15958498E+03 0.15505642E+03 0.15035780E+03
|
|
667
|
+
0.14552074E+03 0.14057575E+03 0.13555205E+03 0.13047728E+03 0.12537737E+03
|
|
668
|
+
0.12027645E+03 0.11519674E+03 0.11015855E+03 0.10518026E+03 0.10027837E+03
|
|
669
|
+
0.95467491E+02 0.90760487E+02 0.86168486E+02 0.81700992E+02 0.77365972E+02
|
|
670
|
+
0.73169952E+02 0.69118115E+02 0.65214402E+02 0.61461610E+02 0.57861489E+02
|
|
671
|
+
0.54414836E+02 0.51121591E+02 0.47980919E+02 0.44991297E+02 0.42150595E+02
|
|
672
|
+
0.39456147E+02 0.36904825E+02 0.34493103E+02 0.32217120E+02 0.30072734E+02
|
|
673
|
+
0.28055575E+02 0.26161094E+02 0.24384605E+02 0.22721327E+02 0.21166416E+02
|
|
674
|
+
0.19715001E+02 0.18362210E+02 0.17103200E+02 0.15933173E+02 0.14847403E+02
|
|
675
|
+
0.13841246E+02 0.12910164E+02 0.12049729E+02 0.11255639E+02 0.10523725E+02
|
|
676
|
+
0.98499598E+01 0.92304621E+01 0.86615017E+01 0.81395024E+01 0.76610443E+01
|
|
677
|
+
0.72228646E+01 0.68218576E+01 0.64550743E+01 0.61197208E+01 0.58131565E+01
|
|
678
|
+
0.55328915E+01 0.52765834E+01 0.50420339E+01 0.48271856E+01 0.46301170E+01
|
|
679
|
+
0.44490390E+01 0.42822900E+01 0.41283312E+01 0.39857421E+01 0.38532154E+01
|
|
680
|
+
0.37295520E+01 0.36136562E+01 0.35045305E+01 0.34012710E+01 0.33030619E+01
|
|
681
|
+
0.32091710E+01 0.31189450E+01 0.30318040E+01 0.29472379E+01 0.28648008E+01
|
|
682
|
+
0.27841074E+01 0.27048279E+01 0.26266844E+01 0.25494467E+01 0.24729280E+01
|
|
683
|
+
0.23969815E+01 0.23214968E+01 0.22463958E+01 0.21716302E+01 0.20971778E+01
|
|
684
|
+
0.20230395E+01 0.19492365E+01 0.18758077E+01 0.18028069E+01 0.17303006E+01
|
|
685
|
+
0.16583656E+01 0.15870871E+01 0.15165562E+01 0.14468689E+01 0.13781238E+01
|
|
686
|
+
0.13104208E+01 0.12438598E+01 0.11785391E+01 0.11145547E+01 0.10519989E+01
|
|
687
|
+
0.99095983E+00 0.93152016E+00 0.87375686E+00 0.81774043E+00 0.76353450E+00
|
|
688
|
+
0.71119544E+00 0.66077207E+00 0.61230549E+00 0.56582896E+00 0.52136783E+00
|
|
689
|
+
0.47893957E+00 0.43855388E+00 0.40021280E+00 0.36391092E+00 0.32963565E+00
|
|
690
|
+
0.29736742E+00 0.26708010E+00 0.23874130E+00 0.21231275E+00 0.18775072E+00
|
|
691
|
+
0.16500644E+00 0.14402653E+00 0.12475348E+00 0.10712605E+00 0.91079783E-01
|
|
692
|
+
0.76547449E-01 0.63459491E-01 0.51744486E-01 0.41329590E-01 0.32140965E-01
|
|
693
|
+
0.24104200E-01 0.17144712E-01 0.11188134E-01 0.61606790E-02 0.19894863E-02
|
|
694
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0.27330758E-04 0.27074447E-04 0.26645583E-04 0.26045318E-04 0.25276002E-04
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|
827
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+
0.24341184E-04 0.23245605E-04 0.21995172E-04 0.20596937E-04 0.19059052E-04
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|
828
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0.17390729E-04 0.15602179E-04 0.13704549E-04 0.11709850E-04 0.96308768E-05
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829
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0.74811215E-05 0.52746795E-05 0.30261513E-05 0.75053906E-06 -0.15368615E-05
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|
830
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831
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-0.14643514E-04 -0.16584115E-04 -0.18417104E-04 -0.20129609E-04 -0.21709565E-04
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|
832
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+
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|
833
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|
834
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+
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|
835
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|
836
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|
837
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|
838
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0.70495513E-05 0.91897222E-05 0.11256770E-04 0.13236564E-04 0.15115662E-04
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|
839
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0.16881407E-04 0.18522017E-04 0.20026668E-04 0.21385568E-04 0.22590025E-04
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|
840
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+
0.23632504E-04 0.24506679E-04 0.25207469E-04 0.25731069E-04 0.26074974E-04
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|
841
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+
0.26237983E-04 0.26220203E-04 0.26023039E-04 0.25649173E-04 0.25102536E-04
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|
842
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+
0.24388271E-04 0.23512683E-04 0.22483187E-04 0.21308241E-04 0.19997276E-04
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|
843
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0.18560623E-04 0.17009420E-04 0.15355533E-04 0.13611454E-04 0.11790208E-04
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|
844
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0.99052528E-05 0.79703710E-05 0.59995704E-05 0.40069765E-05 0.20067282E-05
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845
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0.12873379E-07 -0.19607330E-05 -0.39005286E-05 -0.57933401E-05 -0.76264755E-05
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846
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847
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848
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849
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850
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|
851
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852
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853
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0.23547817E-05 0.38106750E-05 0.52173516E-05 0.65661415E-05 0.78489430E-05
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|
854
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0.90582700E-05 0.10187294E-04 0.11229878E-04 0.12180611E-04 0.13034825E-04
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|
855
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0.13788620E-04 0.14438871E-04 0.14983233E-04 0.15420145E-04 0.15748820E-04
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|
856
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0.15969236E-04 0.16082117E-04 0.16088910E-04 0.15991759E-04 0.15793475E-04
|
|
857
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0.15497496E-04 0.15107851E-04 0.14629115E-04 0.14066362E-04 0.13425120E-04
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|
858
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0.12711317E-04 0.11931228E-04 0.11091428E-04 0.10198728E-04 0.92601273E-05
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|
859
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0.82827583E-05 0.72738304E-05 0.62405784E-05 0.51902113E-05 0.41298618E-05
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|
860
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0.30665387E-05 0.20070818E-05 0.95811882E-06 -0.73974448E-07 -0.10831107E-05
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861
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862
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863
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-0.92988415E-05 -0.96975595E-05 -0.10030726E-04 -0.10298157E-04 -0.10500087E-04
|
|
864
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+
atomic pseudo charge-density
|
|
865
|
+
0.60000000E+01 0.59917682E+01 0.59671789E+01 0.59265479E+01 0.58703891E+01
|
|
866
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0.57993990E+01 0.57144341E+01 0.56164855E+01 0.55066511E+01 0.53861066E+01
|
|
867
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0.52560766E+01 0.51178084E+01 0.49725469E+01 0.48215134E+01 0.46658876E+01
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|
868
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0.45067929E+01 0.43452859E+01 0.41823479E+01 0.40188803E+01 0.38557025E+01
|
|
869
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+
0.36935506E+01 0.35330798E+01 0.33748662E+01 0.32194109E+01 0.30671444E+01
|
|
870
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+
0.29184307E+01 0.27735730E+01 0.26328185E+01 0.24963632E+01 0.23643571E+01
|
|
871
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+
0.22369087E+01 0.21140897E+01 0.19959388E+01 0.18824658E+01 0.17736551E+01
|
|
872
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+
0.16694691E+01 0.15698510E+01 0.14747279E+01 0.13840130E+01 0.12976078E+01
|
|
873
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+
0.12154045E+01 0.11372872E+01 0.10631344E+01 0.99281941E+00 0.92621249E+00
|
|
874
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+
0.86318152E+00 0.80359314E+00 0.74731357E+00 0.69420943E+00 0.64414831E+00
|
|
875
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+
0.59699943E+00 0.55263403E+00 0.51092581E+00 0.47175127E+00 0.43498999E+00
|
|
876
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+
0.40052481E+00 0.36824205E+00 0.33803164E+00 0.30978717E+00 0.28340598E+00
|
|
877
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+
0.25878921E+00 0.23584178E+00 0.21447237E+00 0.19459343E+00 0.17612108E+00
|
|
878
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+
0.15897509E+00 0.14307879E+00 0.12835897E+00 0.11474584E+00 0.10217290E+00
|
|
879
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+
0.90576829E-01 0.79897429E-01 0.70077480E-01 0.61062655E-01 0.52801404E-01
|
|
880
|
+
0.45244856E-01 0.38346707E-01 0.32063121E-01 0.26352623E-01 0.21176003E-01
|
|
881
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+
0.16496215E-01 0.12278281E-01 0.84891981E-02 0.50978488E-02 0.20749113E-02
|
|
882
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+
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|
883
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884
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885
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|
886
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|
887
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|
888
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|
889
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|
890
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|
891
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|
892
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893
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|
894
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+
0.90451459E-04 0.16129340E-03 0.22252333E-03 0.27472986E-03 0.31849633E-03
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|
895
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0.35439845E-03 0.38300229E-03 0.40486239E-03 0.42052016E-03 0.43050232E-03
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|
896
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0.43531967E-03 0.43546592E-03 0.43141669E-03 0.42362876E-03 0.41253931E-03
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|
897
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+
0.39856538E-03 0.38210349E-03 0.36352929E-03 0.34319738E-03 0.32144120E-03
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|
898
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+
0.29857309E-03 0.27488433E-03 0.25064534E-03 0.22610595E-03 0.20149575E-03
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|
899
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+
0.17702443E-03 0.15288229E-03 0.12924076E-03 0.10625289E-03 0.84054059E-04
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|
900
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0.62762532E-04 0.42480185E-04 0.23293202E-04 0.52728021E-05 -0.11524002E-04
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901
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902
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903
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904
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905
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906
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907
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|
908
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0.30231414E-05 0.81305715E-05 0.12901903E-04 0.17318722E-04 0.21366153E-04
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|
909
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0.25032773E-04 0.28310509E-04 0.31194521E-04 0.33683069E-04 0.35777365E-04
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|
910
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0.37481420E-04 0.38801874E-04 0.39747818E-04 0.40330616E-04 0.40563712E-04
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|
911
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0.40462441E-04 0.40043826E-04 0.39326386E-04 0.38329936E-04 0.37075385E-04
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|
912
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0.35584547E-04 0.33879942E-04 0.31984611E-04 0.29921930E-04 0.27715431E-04
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|
913
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0.25388635E-04 0.22964882E-04 0.20467181E-04 0.17918062E-04 0.15339436E-04
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|
914
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0.12752471E-04 0.10177473E-04 0.76337807E-05 0.51396687E-05 0.27122644E-05
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|
915
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0.36747347E-06 -0.18800818E-05 -0.40171137E-05 -0.60317091E-05 -0.79133585E-05
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|
916
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917
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918
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919
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920
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|
921
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922
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|
923
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0.49359292E-05 0.57917773E-05 0.65722154E-05 0.72734700E-05 0.78924998E-05
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924
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0.84269965E-05 0.88753790E-05 0.92367833E-05 0.95110471E-05 0.96986898E-05
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|
925
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0.98008880E-05 0.98194471E-05 0.97567688E-05 0.96158151E-05 0.94000700E-05
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|
926
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0.91134970E-05 0.87604960E-05 0.83458562E-05 0.78747095E-05 0.73524808E-05
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|
927
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0.67848391E-05 0.61776466E-05 0.55369090E-05 0.48687256E-05 0.41792397E-05
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|
928
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0.34745906E-05 0.27608668E-05 0.20440603E-05 0.13300234E-05 0.62442752E-06
|
|
929
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|
930
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|
931
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|
|
932
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|
933
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|
934
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935
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|
936
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0.24415185E-06 0.68207580E-06 0.11051201E-05 0.15101899E-05 0.18944005E-05
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|
937
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0.22550950E-05 0.25898606E-05 0.28965421E-05 0.31732536E-05 0.34183875E-05
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|
938
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0.36306211E-05 0.38089213E-05 0.39525465E-05 0.40610464E-05 0.41342599E-05
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939
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0.41723095E-05 0.41755957E-05 0.41447873E-05 0.40808110E-05 0.39848390E-05
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940
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0.38582747E-05 0.37027372E-05 0.35200439E-05 0.33121927E-05 0.30813423E-05
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941
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0.28297923E-05 0.25599623E-05 0.22743704E-05 0.19756113E-05 0.16663349E-05
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942
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0.13492238E-05 0.10269718E-05 0.70226248E-06 0.37774812E-06 0.56029463E-07
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943
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944
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945
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946
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947
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948
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949
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950
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|
951
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0.12499182E-05 0.14279538E-05 0.15918037E-05 0.17403999E-05 0.18728127E-05
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|
952
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0.19882556E-05 0.20860890E-05 0.21658229E-05 0.22271184E-05 0.22697873E-05
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|
953
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0.22937918E-05 0.22992419E-05 0.22863920E-05 0.22556368E-05 0.22075058E-05
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|
954
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0.21426567E-05 0.20618685E-05 0.19660329E-05 0.18561461E-05 0.17332984E-05
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|
955
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0.15986651E-05 0.14534948E-05 0.12990994E-05 0.11368420E-05 0.96812573E-06
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956
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0.79438207E-06 0.61705901E-06 0.43760951E-06 0.25747998E-06 0.78099021E-07
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957
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958
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959
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+
-0.14852631E-05 -0.15640688E-05 -0.16293953E-05 -0.16809406E-05 -0.17185156E-05
|
|
960
|
+
-0.17420437E-05 -0.17515598E-05 -0.17472077E-05 -0.17292380E-05 -0.16980037E-05
|
|
961
|
+
-0.16539563E-05 -0.15976406E-05 -0.15296886E-05 -0.14508136E-05 -0.13618031E-05
|
|
962
|
+
-0.12635116E-05 -0.11568524E-05 -0.10427903E-05 -0.92233235E-06 -0.79652000E-06
|
|
963
|
+
-0.66642000E-06 -0.53311582E-06 -0.39769884E-06 -0.26125973E-06 -0.12487991E-06
|
|
964
|
+
0.10376743E-07 0.14347194E-06 0.27340070E-06 0.39919865E-06 0.51994892E-06
|
|
965
|
+
0.63478855E-06 0.74291440E-06 0.84358840E-06 0.93614237E-06 0.10199820E-05
|
|
966
|
+
0.10945905E-05 0.11595312E-05 0.12144497E-05 0.12590755E-05 0.12932226E-05
|
|
967
|
+
0.13167896E-05 0.13297593E-05 0.13321972E-05 0.13242500E-05 0.13061429E-05
|
|
968
|
+
0.12781768E-05 0.12407243E-05 0.11942263E-05 0.11391870E-05 0.10761690E-05
|
|
969
|
+
0.10057881E-05 0.92870765E-06 0.84563242E-06 0.75730267E-06 0.66448769E-06
|
|
970
|
+
0.56797936E-06 0.46858561E-06 0.36712387E-06 0.26441456E-06 0.16127462E-06
|
|
971
|
+
0.58511240E-07 -0.43084299E-07 -0.14274251E-06 -0.23972134E-06 -0.33331153E-06
|
|
972
|
+
-0.42284155E-06 -0.50768228E-06 -0.58725116E-06 -0.66101600E-06 -0.72849830E-06
|
|
973
|
+
-0.78927607E-06 -0.84298625E-06 -0.88932650E-06 -0.92805663E-06 -0.95899939E-06
|
|
974
|
+
-0.98204088E-06 -0.99713034E-06 -0.10042796E-05 -0.10035617E-05 -0.99510992E-06
|
|
975
|
+
-0.97911492E-06 -0.95582299E-06 -0.92553292E-06 -0.88859287E-06 -0.84539685E-06
|
|
976
|
+
-0.79638091E-06 -0.74201904E-06 -0.68281887E-06 -0.61931718E-06 -0.55207522E-06
|
|
977
|
+
-0.48167399E-06 -0.40870934E-06 -0.33378715E-06 -0.25751842E-06 -0.18051447E-06
|
|
978
|
+
-0.10338216E-06 -0.26719275E-07 0.48889971E-07 0.12287925E-06 0.19470419E-06
|
|
979
|
+
0.26384628E-06 0.32981642E-06 0.39215822E-06 0.45045103E-06 0.50431256E-06
|
|
980
|
+
0.55340123E-06 0.59741810E-06 0.63610853E-06 0.66926332E-06 0.69671965E-06
|
|
981
|
+
0.71836148E-06 0.73411971E-06 0.74397192E-06 0.74794171E-06 0.74609775E-06
|
|
982
|
+
0.73855252E-06 0.72546063E-06 0.70701694E-06 0.68345434E-06 0.65504133E-06
|
|
983
|
+
0.62207928E-06 0.58489958E-06 0.54386050E-06 0.49934403E-06 0.45175243E-06
|
|
984
|
+
0.40150482E-06 0.34903361E-06 0.29478096E-06 0.23919514E-06 0.18272698E-06
|
|
985
|
+
0.12582635E-06 0.68938632E-07 0.12501430E-07 -0.43058743E-07 -0.97329551E-07
|
|
986
|
+
-0.14991578E-06 -0.20044210E-06 -0.24855564E-06 -0.29392827E-06 -0.33625879E-06
|
|
987
|
+
-0.37527472E-06 -0.41073394E-06 -0.44242601E-06 -0.47017325E-06 -0.49383155E-06
|
|
988
|
+
-0.51329085E-06 -0.52847545E-06 -0.53934393E-06 -0.54588891E-06 -0.54813645E-06
|
|
989
|
+
-0.54614533E-06 -0.54000593E-06 -0.52983902E-06 -0.51579428E-06 -0.49804862E-06
|
|
990
|
+
-0.47680430E-06 -0.45228697E-06 -0.42474344E-06 -0.39443945E-06 -0.36165724E-06
|
|
991
|
+
-0.32669309E-06 -0.28985475E-06 -0.25145888E-06 -0.21182846E-06 -0.17129013E-06
|
|
992
|
+
-0.13017161E-06 -0.88799205E-07 -0.47495228E-07 -0.65756355E-08 0.33652317E-07
|
|
993
|
+
0.72892288E-07 0.11086094E-06 0.14728990E-06 0.18192753E-06 0.21454062E-06
|
|
994
|
+
0.24491580E-06 0.27286083E-06 0.29820574E-06 0.32080368E-06 0.34053168E-06
|
|
995
|
+
0.35729110E-06 0.37100800E-06 0.38163324E-06 0.38914236E-06 0.39353538E-06
|
|
996
|
+
0.39483629E-06 0.39309245E-06 0.38837379E-06 0.38077183E-06 0.37039859E-06
|
|
997
|
+
0.35738535E-06 0.34188124E-06 0.32405181E-06 0.30407740E-06 0.28215149E-06
|
|
998
|
+
0.25847896E-06 0.23327429E-06 0.20675973E-06 0.17916342E-06 0.15071756E-06
|
|
999
|
+
0.12165650E-06 0.92214908E-07 0.62625940E-07 0.33119493E-07 0.39204731E-08
|
|
1000
|
+
-0.24752841E-07 -0.52690356E-07 -0.79691630E-07 -0.10556724E-06 -0.13014002E-06
|
|
1001
|
+
-0.15324623E-06 -0.17473650E-06 -0.19447680E-06 -0.21234910E-06 -0.22825199E-06
|
|
1002
|
+
-0.24210121E-06 -0.25382987E-06 -0.26338873E-06 -0.27074616E-06 -0.27588813E-06
|
|
1003
|
+
-0.27881789E-06 -0.27955568E-06 -0.27813822E-06 -0.27461813E-06 -0.26906318E-06
|
|
1004
|
+
-0.26155550E-06 -0.25219069E-06 -0.24107676E-06 -0.22833314E-06 -0.21408945E-06
|
|
1005
|
+
-0.19848437E-06 -0.18166438E-06 -0.16378243E-06 -0.14499672E-06 -0.12546929E-06
|
|
1006
|
+
-0.10536476E-06 -0.84848967E-07 -0.64087698E-07 -0.43245381E-07 -0.22483856E-07
|
|
1007
|
+
-0.19611759E-08 0.18169540E-07 0.37761194E-07 0.56673721E-07 0.74775041E-07
|
|
1008
|
+
0.91941915E-07 0.10806073E-06 0.12302817E-06 0.13675185E-06 0.14915077E-06
|
|
1009
|
+
0.16015574E-06 0.16970969E-06 0.17776785E-06 0.18429788E-06 0.18927986E-06
|
|
1010
|
+
0.19270618E-06 0.19458142E-06 0.19492200E-06 0.19375587E-06 0.19112205E-06
|
|
1011
|
+
0.18707012E-06 0.18165960E-06 0.17495934E-06 0.16704677E-06 0.15800716E-06
|
|
1012
|
+
0.14793277E-06 0.13692204E-06 0.12507866E-06 0.11251074E-06 0.99329810E-07
|
|
1013
|
+
0.85649925E-07 0.71586741E-07 0.57256578E-07 0.42775511E-07 0.28258476E-07
|
|
1014
|
+
0.13818407E-07 -0.43459828E-09 -0.14394075E-07 -0.27957942E-07 -0.41029203E-07
|
|
1015
|
+
-0.53516599E-07 -0.65335199E-07 -0.76406934E-07 -0.86661064E-07 -0.96034581E-07
|
|
1016
|
+
-0.10447255E-06 -0.11192836E-06 -0.11836393E-06 -0.12374987E-06 -0.12806545E-06
|
|
1017
|
+
-0.13129869E-06 -0.13344622E-06 -0.13451315E-06 -0.13451288E-06 -0.13346680E-06
|
|
1018
|
+
-0.13140402E-06 -0.12836094E-06 -0.12438085E-06 -0.11951347E-06 -0.11381442E-06
|
|
1019
|
+
-0.10734469E-06 -0.10017005E-06 -0.92360437E-07 -0.83989375E-07 -0.75133289E-07
|
|
1020
|
+
-0.65870878E-07 -0.56282459E-07 -0.46449307E-07 -0.36453014E-07 -0.26374841E-07
|
|
1021
|
+
-0.16295103E-07 -0.62925573E-08 0.35561753E-08 0.13177164E-07 0.22499690E-07
|
|
1022
|
+
0.31456735E-07 0.39985431E-07 0.48027466E-07 0.55529455E-07 0.62443256E-07
|
|
1023
|
+
0.68726248E-07 0.74341555E-07 0.79258225E-07 0.83451356E-07 0.86902179E-07
|
|
1024
|
+
0.89598085E-07 0.91532608E-07 0.92705360E-07 0.93121921E-07 0.92793682E-07
|
|
1025
|
+
0.91737646E-07 0.89976198E-07 0.87536821E-07 0.84451795E-07 0.80757852E-07
|
|
1026
|
+
0.76495811E-07 0.71710181E-07 0.66448747E-07 0.60762140E-07 0.54703386E-07
|
|
1027
|
+
0.48327453E-07 0.41690783E-07 0.34850826E-07 0.27865575E-07 0.20793100E-07
|
|
1028
|
+
0.13691096E-07 0.66164403E-08 -0.37524241E-09 -0.72299873E-08 -0.13895884E-07
|
|
1029
|
+
-0.20323445E-07 -0.26465952E-07 -0.32279767E-07 -0.37724629E-07 -0.42763898E-07
|
|
1030
|
+
-0.47364791E-07 -0.51498561E-07 -0.55140660E-07 -0.58270853E-07 -0.60873307E-07
|
|
1031
|
+
-0.62936639E-07 -0.64453926E-07 -0.65422687E-07 -0.65844825E-07 -0.65726543E-07
|
|
1032
|
+
-0.65078216E-07 -0.63914246E-07 -0.62252880E-07 -0.60116002E-07 -0.57528903E-07
|
|
1033
|
+
-0.54520026E-07 -0.51120691E-07 -0.47364803E-07 -0.43288541E-07 -0.38930042E-07
|
|
1034
|
+
-0.34329065E-07 -0.29526655E-07 -0.24564802E-07 -0.19486088E-07 -0.14333352E-07
|
|
1035
|
+
-0.91493430E-08 -0.39763874E-08 0.11439394E-08 0.61711278E-08 0.11066037E-07
|
|
1036
|
+
0.15791183E-07 0.20311009E-07 0.24592136E-07 0.28603594E-07 0.32317032E-07
|
|
1037
|
+
0.35706899E-07 0.38750609E-07 0.41428675E-07 0.43724816E-07 0.45626042E-07
|
|
1038
|
+
0.47122707E-07 0.48208541E-07 0.48880650E-07 0.49139492E-07 0.48988828E-07
|
|
1039
|
+
0.48435644E-07 0.47490054E-07 0.46165180E-07 0.44477003E-07 0.42444198E-07
|
|
1040
|
+
0.40087958E-07 0.37431785E-07 0.34501279E-07 0.31323903E-07 0.27928750E-07
|
|
1041
|
+
0.24346285E-07 0.20608088E-07 0.16746593E-07 0.12794818E-07 0.87860946E-08
|
|
1042
|
+
0.47538064E-08 0.73111856E-09 -0.32492800E-08 -0.71554299E-08 -0.10956346E-07
|
|
1043
|
+
-0.14622251E-07 -0.18124797E-07 -0.21437274E-07 -0.24534804E-07 -0.27394513E-07
|
|
1044
|
+
-0.29995696E-07 -0.32319950E-07 -0.34351301E-07 -0.36076299E-07 -0.37484099E-07
|
|
1045
|
+
-0.38566522E-07 -0.39318084E-07 -0.39736020E-07 -0.39820271E-07 -0.39573460E-07
|
|
1046
|
+
-0.39000843E-07 -0.38110240E-07 -0.36911949E-07 -0.35418637E-07 -0.33645222E-07
|
|
1047
|
+
-0.31608726E-07 -0.29328124E-07 -0.26824177E-07 -0.24119244E-07 -0.21237099E-07
|
|
1048
|
+
-0.18202723E-07 -0.15042096E-07 -0.11781986E-07 -0.84497255E-08 -0.50729945E-08
|
|
1049
|
+
-0.16795946E-08 0.17027704E-08 0.50467127E-08 0.83253752E-08 0.11512639E-07
|
|
1050
|
+
0.14583326E-07 0.17513386E-07 0.20280082E-07 0.22862158E-07 0.25239997E-07
|
|
1051
|
+
0.27395758E-07 0.29313512E-07 0.30979344E-07 0.32381456E-07 0.33510238E-07
|
|
1052
|
+
0.34358333E-07 0.34920673E-07 0.35194510E-07 0.35179413E-07 0.34877262E-07
|
|
1053
|
+
0.34292212E-07 0.33430649E-07 0.32301121E-07 0.30914256E-07 0.29282668E-07
|
|
1054
|
+
0.27420840E-07 0.25345002E-07 0.23072988E-07 0.20624087E-07 0.18018882E-07
|
|
1055
|
+
0.15279080E-07 0.12427334E-07 0.94870581E-08 0.64822396E-08 0.34372466E-08
|
|
1056
|
+
0.37663374E-09 -0.26750515E-08 -0.56934624E-08 -0.86546427E-08 -0.11535213E-07
|
|
1057
|
+
-0.14312552E-07 -0.16964967E-07 -0.19471864E-07 -0.21813901E-07 -0.23973131E-07
|
|
1058
|
+
-0.25933139E-07 -0.27679161E-07 -0.29198193E-07 -0.30479082E-07 -0.31512603E-07
|
|
1059
|
+
-0.32291527E-07 -0.32810662E-07 -0.33066886E-07 -0.33059162E-07 -0.32788534E-07
|
|
1060
|
+
-0.32258113E-07 -0.31473037E-07 -0.30440428E-07 -0.29169320E-07 -0.27670585E-07
|
|
1061
|
+
-0.25956840E-07 -0.24042335E-07 -0.21942839E-07 -0.19675510E-07 -0.17258754E-07
|
|
1062
|
+
-0.14712073E-07 -0.12055914E-07 -0.93115015E-08 -0.65006691E-08 -0.36456874E-08
|
|
1063
|
+
-0.76908862E-09 0.21065105E-08 0.49585847E-08 0.77648759E-08 0.10503564E-07
|
|
1064
|
+
0.13153438E-07 0.15694053E-07 0.18105893E-07 0.20370512E-07 0.22470679E-07
|
|
1065
|
+
24.7554104503839 T
|
|
1066
|
+
Non local Part
|
|
1067
|
+
0 2 0.821728989630451
|
|
1068
|
+
1.10994576930932 -0.486260596294223 -0.486260596294223
|
|
1069
|
+
-0.529103145598907
|
|
1070
|
+
Reciprocal Space Part
|
|
1071
|
+
0.20381285E+02 0.20292390E+02 0.20026474E+02 0.19585838E+02 0.18974302E+02
|
|
1072
|
+
0.18197184E+02 0.17261265E+02 0.16174748E+02 0.14947205E+02 0.13589511E+02
|
|
1073
|
+
0.12113770E+02 0.10533225E+02 0.88621536E+01 0.71157564E+01 0.53100261E+01
|
|
1074
|
+
0.34616068E+01 0.15876389E+01 -0.29440640E+00 -0.21669041E+01 -0.40122611E+01
|
|
1075
|
+
-0.58131086E+01 -0.75524998E+01 -0.92141095E+01 -0.10782433E+02 -0.12242979E+02
|
|
1076
|
+
-0.13582462E+02 -0.14788974E+02 -0.15852149E+02 -0.16763309E+02 -0.17515591E+02
|
|
1077
|
+
-0.18104044E+02 -0.18525706E+02 -0.18779652E+02 -0.18867009E+02 -0.18790942E+02
|
|
1078
|
+
-0.18556608E+02 -0.18171078E+02 -0.17643226E+02 -0.16983594E+02 -0.16204220E+02
|
|
1079
|
+
-0.15318454E+02 -0.14340736E+02 -0.13286373E+02 -0.12171288E+02 -0.11011770E+02
|
|
1080
|
+
-0.98242107E+01 -0.86248488E+01 -0.74295160E+01 -0.62533928E+01 -0.51107805E+01
|
|
1081
|
+
-0.40148916E+01 -0.29776633E+01 -0.20095979E+01 -0.11196320E+01 -0.31503793E+00
|
|
1082
|
+
0.39864201E+00 0.10176272E+01 0.15398963E+01 0.19651516E+01 0.22947515E+01
|
|
1083
|
+
0.25316127E+01 0.26800860E+01 0.27458073E+01 0.27355296E+01 0.26569378E+01
|
|
1084
|
+
0.25184528E+01 0.23290282E+01 0.20979441E+01 0.18346040E+01 0.15483372E+01
|
|
1085
|
+
0.12482123E+01 0.94286456E+00 0.64034147E+00 0.34796826E+00 0.72236220E-01
|
|
1086
|
+
-0.18128482E+00 -0.40800876E+00 -0.60436998E+00 -0.76783477E+00 -0.89688847E+00
|
|
1087
|
+
-0.99099957E+00 -0.10505629E+01 -0.10768241E+01 -0.10717884E+01 -0.10381164E+01
|
|
1088
|
+
-0.97901031E+00 -0.89809393E+00 -0.79928944E+00 -0.68669472E+00 -0.56446391E+00
|
|
1089
|
+
-0.43669421E+00 -0.30732149E+00 -0.18002693E+00 -0.58156347E-01 0.55346119E-01
|
|
1090
|
+
0.15798932E+00 0.24777078E+00 0.32319670E+00 0.38328680E+00 0.42756467E+00
|
|
1091
|
+
Real Space Part
|
|
1092
|
+
-0.32887890E+03 -0.32860422E+03 -0.32778103E+03 -0.32641186E+03 -0.32450097E+03
|
|
1093
|
+
-0.32205424E+03 -0.31907921E+03 -0.31558499E+03 -0.31158226E+03 -0.30708318E+03
|
|
1094
|
+
-0.30210134E+03 -0.29665171E+03 -0.29075055E+03 -0.28441534E+03 -0.27766469E+03
|
|
1095
|
+
-0.27051830E+03 -0.26299682E+03 -0.25512178E+03 -0.24691556E+03 -0.23840121E+03
|
|
1096
|
+
-0.22960243E+03 -0.22054350E+03 -0.21124912E+03 -0.20174443E+03 -0.19205486E+03
|
|
1097
|
+
-0.18220610E+03 -0.17222400E+03 -0.16213457E+03 -0.15196382E+03 -0.14173780E+03
|
|
1098
|
+
-0.13148250E+03 -0.12122382E+03 -0.11098750E+03 -0.10079911E+03 -0.90684014E+02
|
|
1099
|
+
-0.80667306E+02 -0.70773801E+02 -0.61027997E+02 -0.51454046E+02 -0.42075723E+02
|
|
1100
|
+
-0.32916394E+02 -0.23998991E+02 -0.15345971E+02 -0.69792858E+01 0.10796561E+01
|
|
1101
|
+
0.88100341E+01 0.16191660E+02 0.23205028E+02 0.29831371E+02 0.36052721E+02
|
|
1102
|
+
0.41851978E+02 0.47212976E+02 0.52120567E+02 0.56560699E+02 0.60520506E+02
|
|
1103
|
+
0.63988398E+02 0.66954158E+02 0.69409038E+02 0.71345860E+02 0.72759112E+02
|
|
1104
|
+
0.73645048E+02 0.74001782E+02 0.73829375E+02 0.73129917E+02 0.71907603E+02
|
|
1105
|
+
0.70168789E+02 0.67922040E+02 0.65178166E+02 0.61950230E+02 0.58253544E+02
|
|
1106
|
+
0.54105643E+02 0.49526233E+02 0.44537121E+02 0.39162102E+02 0.33426781E+02
|
|
1107
|
+
0.27358106E+02 0.20988078E+02 0.14403808E+02 0.78135515E+01 0.54828021E+01
|
|
1108
|
+
0.30319876E+01 0.73903934E+00 -0.13781338E+01 -0.32966046E+01 -0.49906577E+01
|
|
1109
|
+
-0.64364895E+01 -0.76126001E+01 -0.84998240E+01 -0.90814839E+01 -0.93434176E+01
|
|
1110
|
+
-0.92740757E+01 -0.88646055E+01 -0.81086220E+01 -0.70024146E+01 -0.55488382E+01
|
|
1111
|
+
-0.37308263E+01 -0.15372463E+01 0.15876904E+00 -0.23537974E-01 0.00000000E+00
|
|
1112
|
+
Reciprocal Space Part
|
|
1113
|
+
0.13438082E+02 0.13371799E+02 0.13173527E+02 0.12844992E+02 0.12389061E+02
|
|
1114
|
+
0.11809723E+02 0.11112073E+02 0.10302273E+02 0.93875223E+01 0.83760049E+01
|
|
1115
|
+
0.72768379E+01 0.61000053E+01 0.48562832E+01 0.35571548E+01 0.22147146E+01
|
|
1116
|
+
0.84156251E+00 -0.54931223E+00 -0.19446569E+01 -0.33310895E+01 -0.46952405E+01
|
|
1117
|
+
-0.60239006E+01 -0.73041728E+01 -0.85236267E+01 -0.96704521E+01 -0.10733611E+02
|
|
1118
|
+
-0.11702984E+02 -0.12569510E+02 -0.13325309E+02 -0.13963805E+02 -0.14479818E+02
|
|
1119
|
+
-0.14869647E+02 -0.15131130E+02 -0.15263684E+02 -0.15268316E+02 -0.15147617E+02
|
|
1120
|
+
-0.14905722E+02 -0.14548255E+02 -0.14082243E+02 -0.13516007E+02 -0.12859031E+02
|
|
1121
|
+
-0.12121816E+02 -0.11315711E+02 -0.10452729E+02 -0.95453610E+01 -0.86063686E+01
|
|
1122
|
+
-0.76485856E+01 -0.66847120E+01 -0.57271153E+01 -0.47876388E+01 -0.38774215E+01
|
|
1123
|
+
-0.30067335E+01 -0.21848295E+01 -0.14198232E+01 -0.71858500E+00 -0.86665233E-01
|
|
1124
|
+
0.47175692E+00 0.95389708E+00 0.13583625E+01 0.16851226E+01 0.19354534E+01
|
|
1125
|
+
0.21118597E+01 0.22179742E+01 0.22584388E+01 0.22387694E+01 0.21652085E+01
|
|
1126
|
+
0.20445684E+01 0.18840693E+01 0.16911747E+01 0.14734297E+01 0.12383042E+01
|
|
1127
|
+
0.99304450E+00 0.74453637E+00 0.49918298E+00 0.26279861E+00 0.40520759E-01
|
|
1128
|
+
-0.16325832E+00 -0.34493986E+00 -0.50174643E+00 -0.63172949E+00 -0.73375760E+00
|
|
1129
|
+
-0.80748615E+00 -0.85331054E+00 -0.87230447E+00 -0.86614562E+00 -0.83703131E+00
|
|
1130
|
+
-0.78758645E+00 -0.72076673E+00 -0.63975949E+00 -0.54788503E+00 -0.44850080E+00
|
|
1131
|
+
-0.34491069E+00 -0.24028156E+00 -0.13756876E+00 -0.39451932E-01 0.51717551E-01
|
|
1132
|
+
0.13395703E+00 0.20568037E+00 0.26571322E+00 0.31329598E+00 0.34807519E+00
|
|
1133
|
+
Real Space Part
|
|
1134
|
+
-0.26440140E+03 -0.26419157E+03 -0.26356268E+03 -0.26251653E+03 -0.26105610E+03
|
|
1135
|
+
-0.25918557E+03 -0.25691026E+03 -0.25423661E+03 -0.25117220E+03 -0.24772565E+03
|
|
1136
|
+
-0.24390660E+03 -0.23972571E+03 -0.23519457E+03 -0.23032565E+03 -0.22513229E+03
|
|
1137
|
+
-0.21962860E+03 -0.21382944E+03 -0.20775035E+03 -0.20140750E+03 -0.19481764E+03
|
|
1138
|
+
-0.18799804E+03 -0.18096643E+03 -0.17374096E+03 -0.16634014E+03 -0.15878281E+03
|
|
1139
|
+
-0.15108808E+03 -0.14327527E+03 -0.13536391E+03 -0.12737366E+03 -0.11932429E+03
|
|
1140
|
+
-0.11123565E+03 -0.10312763E+03 -0.95020131E+02 -0.86933045E+02 -0.78886210E+02
|
|
1141
|
+
-0.70899396E+02 -0.62992277E+02 -0.55184404E+02 -0.47495180E+02 -0.39943835E+02
|
|
1142
|
+
-0.32549398E+02 -0.25330667E+02 -0.18306177E+02 -0.11494171E+02 -0.49125584E+01
|
|
1143
|
+
0.14211241E+01 0.74897543E+01 0.13276675E+02 0.18765745E+02 0.23941399E+02
|
|
1144
|
+
0.28788707E+02 0.33293442E+02 0.37442151E+02 0.41222235E+02 0.44622021E+02
|
|
1145
|
+
0.47630853E+02 0.50239175E+02 0.52438618E+02 0.54222093E+02 0.55583874E+02
|
|
1146
|
+
0.56519692E+02 0.57026816E+02 0.57104132E+02 0.56752220E+02 0.55973417E+02
|
|
1147
|
+
0.54771872E+02 0.53153594E+02 0.51126479E+02 0.48700329E+02 0.45886846E+02
|
|
1148
|
+
0.42699620E+02 0.39154083E+02 0.35267457E+02 0.31058667E+02 0.26548187E+02
|
|
1149
|
+
0.21757674E+02 0.16712921E+02 0.11483820E+02 0.62370447E+01 0.43817603E+01
|
|
1150
|
+
0.24259588E+01 0.59199765E+00 -0.11051557E+01 -0.26464613E+01 -0.40106010E+01
|
|
1151
|
+
-0.51777428E+01 -0.61298692E+01 -0.68508148E+01 -0.73264031E+01 -0.75444804E+01
|
|
1152
|
+
-0.74950057E+01 -0.71701288E+01 -0.65640147E+01 -0.56730193E+01 -0.44988594E+01
|
|
1153
|
+
-0.30270969E+01 -0.12481544E+01 0.12893219E+00 -0.19114573E-01 0.00000000E+00
|
|
1154
|
+
Non local Part
|
|
1155
|
+
1 2 0.821728989630451
|
|
1156
|
+
6.12884221516646 -10.2499971659541 -10.2499971659541
|
|
1157
|
+
16.6355590099336
|
|
1158
|
+
Reciprocal Space Part
|
|
1159
|
+
0.00000000E+00 0.77436640E+00 0.15346617E+01 0.22670851E+01 0.29583701E+01
|
|
1160
|
+
0.35960384E+01 0.41686362E+01 0.46659502E+01 0.50791971E+01 0.54011839E+01
|
|
1161
|
+
0.56264349E+01 0.57512844E+01 0.57739311E+01 0.56944559E+01 0.55148009E+01
|
|
1162
|
+
0.52387121E+01 0.48716457E+01 0.44206422E+01 0.38941691E+01 0.33019384E+01
|
|
1163
|
+
0.26547007E+01 0.19640223E+01 0.12420490E+01 0.50126270E+00 -0.24576442E+00
|
|
1164
|
+
-0.98661314E+00 -0.17092523E+01 -0.24022608E+01 -0.30550335E+01 -0.36579643E+01
|
|
1165
|
+
-0.42026060E+01 -0.46818017E+01 -0.50897875E+01 -0.54222628E+01 -0.56764298E+01
|
|
1166
|
+
-0.58510005E+01 -0.59461725E+01 -0.59635752E+01 -0.59061879E+01 -0.57782322E+01
|
|
1167
|
+
-0.55850430E+01 -0.53329202E+01 -0.50289651E+01 -0.46809069E+01 -0.42969214E+01
|
|
1168
|
+
-0.38854477E+01 -0.34550068E+01 -0.30140249E+01 -0.25706666E+01 -0.21326809E+01
|
|
1169
|
+
-0.17072622E+01 -0.13009300E+01 -0.91942838E+00 -0.56764716E+00 -0.24956582E+00
|
|
1170
|
+
0.31780148E-01 0.27430995E+00 0.47688647E+00 0.63928453E+00 0.76214012E+00
|
|
1171
|
+
0.84688279E+00 0.89565341E+00 0.91121006E+00 0.89682480E+00 0.85617430E+00
|
|
1172
|
+
0.79322715E+00 0.71213089E+00 0.61710144E+00 0.51231747E+00 0.40182219E+00
|
|
1173
|
+
0.28943449E+00 0.17867113E+00 0.72681469E-01 -0.25804441E-01 -0.11451380E+00
|
|
1174
|
+
-0.19165476E+00 -0.25592621E+00 -0.30651405E+00 -0.34307498E+00 -0.36570880E+00
|
|
1175
|
+
-0.37492076E+00 -0.37157550E+00 -0.35684428E+00 -0.33214742E+00 -0.29909376E+00
|
|
1176
|
+
-0.25941894E+00 -0.21492443E+00 -0.16741874E+00 -0.11866261E+00 -0.70319230E-01
|
|
1177
|
+
-0.23910784E-01 0.19217922E-01 0.57928068E-01 0.91307335E-01 0.11868221E+00
|
|
1178
|
+
0.13962223E+00 0.15393648E+00 0.16166301E+00 0.16305184E+00 0.15854243E+00
|
|
1179
|
+
Real Space Part
|
|
1180
|
+
0.00000000E+00 -0.26861587E+01 -0.53613903E+01 -0.80148402E+01 -0.10635798E+02
|
|
1181
|
+
-0.13213766E+02 -0.15738531E+02 -0.18200219E+02 -0.20589364E+02 -0.22896957E+02
|
|
1182
|
+
-0.25114496E+02 -0.27234029E+02 -0.29248190E+02 -0.31150230E+02 -0.32934040E+02
|
|
1183
|
+
-0.34594167E+02 -0.36125822E+02 -0.37524886E+02 -0.38787907E+02 -0.39912086E+02
|
|
1184
|
+
-0.40895272E+02 -0.41735933E+02 -0.42433142E+02 -0.42986543E+02 -0.43396327E+02
|
|
1185
|
+
-0.43663199E+02 -0.43788343E+02 -0.43773394E+02 -0.43620401E+02 -0.43331793E+02
|
|
1186
|
+
-0.42910354E+02 -0.42359189E+02 -0.41681699E+02 -0.40881559E+02 -0.39962695E+02
|
|
1187
|
+
-0.38929269E+02 -0.37785663E+02 -0.36536476E+02 -0.35186510E+02 -0.33740773E+02
|
|
1188
|
+
-0.32204481E+02 -0.30583059E+02 -0.28882149E+02 -0.27107621E+02 -0.25265584E+02
|
|
1189
|
+
-0.23362394E+02 -0.21404672E+02 -0.19399314E+02 -0.17353500E+02 -0.15274705E+02
|
|
1190
|
+
-0.13170703E+02 -0.11049575E+02 -0.89196991E+01 -0.67897505E+01 -0.46686839E+01
|
|
1191
|
+
-0.25657160E+01 -0.49029773E+00 0.15479207E+01 0.35391324E+01 0.54734250E+01
|
|
1192
|
+
0.73408410E+01 0.91314457E+01 0.10835404E+02 0.12443065E+02 0.13945052E+02
|
|
1193
|
+
0.15332364E+02 0.16596475E+02 0.17729443E+02 0.18724020E+02 0.19573765E+02
|
|
1194
|
+
0.20273153E+02 0.20817682E+02 0.21203983E+02 0.21429912E+02 0.21494641E+02
|
|
1195
|
+
0.21398744E+02 0.21144259E+02 0.20734743E+02 0.20175319E+02 0.19472688E+02
|
|
1196
|
+
0.18635147E+02 0.17672569E+02 0.16596377E+02 0.15419495E+02 0.14156276E+02
|
|
1197
|
+
0.12822427E+02 0.11434894E+02 0.10011759E+02 0.85720928E+01 0.71358233E+01
|
|
1198
|
+
0.57235723E+01 0.43564978E+01 0.30560718E+01 0.18439250E+01 0.74359368E+00
|
|
1199
|
+
-0.23216957E+00 -0.10693025E+01 -0.13318153E+01 -0.15899388E+00 0.00000000E+00
|
|
1200
|
+
Reciprocal Space Part
|
|
1201
|
+
0.00000000E+00 0.43664812E+00 0.86378376E+00 0.12720859E+01 0.16526124E+01
|
|
1202
|
+
0.19969794E+01 0.22975284E+01 0.25474788E+01 0.27410606E+01 0.28736271E+01
|
|
1203
|
+
0.29417424E+01 0.29432447E+01 0.28772824E+01 0.27443226E+01 0.25461335E+01
|
|
1204
|
+
0.22857388E+01 0.19673476E+01 0.15962604E+01 0.11787531E+01 0.72194300E+00
|
|
1205
|
+
0.23363879E+00 -0.27782202E+00 -0.80374401E+00 -0.13352497E+01 -0.18634569E+01
|
|
1206
|
+
-0.23796523E+01 -0.28754602E+01 -0.33429999E+01 -0.37750310E+01 -0.41650818E+01
|
|
1207
|
+
-0.45075604E+01 -0.47978443E+01 -0.50323488E+01 -0.52085717E+01 -0.53251155E+01
|
|
1208
|
+
-0.53816851E+01 -0.53790642E+01 -0.53190682E+01 -0.52044788E+01 -0.50389588E+01
|
|
1209
|
+
-0.48269525E+01 -0.45735716E+01 -0.42844719E+01 -0.39657215E+01 -0.36236657E+01
|
|
1210
|
+
-0.32647906E+01 -0.28955881E+01 -0.25224260E+01 -0.21514264E+01 -0.17883528E+01
|
|
1211
|
+
-0.14385104E+01 -0.11066600E+01 -0.79694723E+00 -0.51284824E+00 -0.25713256E+00
|
|
1212
|
+
-0.31842906E-01 0.16170806E+00 0.32292457E+00 0.45189934E+00 0.54937117E+00
|
|
1213
|
+
0.61667011E+00 0.65565217E+00 0.66862536E+00 0.65826944E+00 0.62755146E+00
|
|
1214
|
+
0.57963926E+00 0.51781530E+00 0.44539266E+00 0.36563528E+00 0.28168415E+00
|
|
1215
|
+
0.19649092E+00 0.11276023E+00 0.32901692E-01 -0.41007738E-01 -0.10725069E+00
|
|
1216
|
+
-0.16448544E+00 -0.21175134E+00 -0.24846406E+00 -0.27440135E+00 -0.28968024E+00
|
|
1217
|
+
-0.29472676E+00 -0.29023943E+00 -0.27714787E+00 -0.25656791E+00 -0.22975469E+00
|
|
1218
|
+
-0.19805500E+00 -0.16286045E+00 -0.12556247E+00 -0.87510542E-01 -0.49974388E-01
|
|
1219
|
+
-0.14111160E-01 0.19061861E-01 0.48688544E-01 0.74088950E-01 0.94768046E-01
|
|
1220
|
+
0.11041825E+00 0.12091607E+00 0.12631334E+00 0.12682358E+00 0.12280423E+00
|
|
1221
|
+
Real Space Part
|
|
1222
|
+
0.00000000E+00 -0.26775561E+01 -0.53440412E+01 -0.79884613E+01 -0.10599975E+02
|
|
1223
|
+
-0.13167969E+02 -0.15682128E+02 -0.18132501E+02 -0.20509569E+02 -0.22804299E+02
|
|
1224
|
+
-0.25008198E+02 -0.27113359E+02 -0.29112498E+02 -0.30998992E+02 -0.32766898E+02
|
|
1225
|
+
-0.34410973E+02 -0.35926688E+02 -0.37310225E+02 -0.38558482E+02 -0.39669056E+02
|
|
1226
|
+
-0.40640234E+02 -0.41470967E+02 -0.42160851E+02 -0.42710088E+02 -0.43119463E+02
|
|
1227
|
+
-0.43390303E+02 -0.43524437E+02 -0.43524164E+02 -0.43392208E+02 -0.43131679E+02
|
|
1228
|
+
-0.42746038E+02 -0.42239057E+02 -0.41614783E+02 -0.40877511E+02 -0.40031746E+02
|
|
1229
|
+
-0.39082185E+02 -0.38033686E+02 -0.36891257E+02 -0.35660033E+02 -0.34345270E+02
|
|
1230
|
+
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1231
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|
1232
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|
1233
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|
1234
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1235
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1236
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1237
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1238
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1239
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1240
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1241
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|
1242
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PAW radial sets
|
|
1243
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377 0.721520152002726
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|
1244
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(5E20.12)
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|
1245
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augmentation charges (non sperical)
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|
1246
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1247
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1248
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1249
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0.406654885716E+00
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1250
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uccopancies in atom
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|
1251
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1252
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1253
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1254
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0.000000000000E+00
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1255
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grid
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1256
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1257
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1261
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1262
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1263
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1264
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1265
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1266
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1267
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1268
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1269
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1270
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1271
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1272
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1273
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1274
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1275
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1276
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1277
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1278
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1279
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1280
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1281
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1282
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1283
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1284
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1285
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1286
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1287
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1288
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1289
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0.575092268290E-02 0.593792834175E-02 0.613101495811E-02 0.633038026953E-02 0.653622844353E-02
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1290
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0.674877028662E-02 0.696822346022E-02 0.719481270355E-02 0.742877006381E-02 0.767033513377E-02
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1291
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1292
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1293
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1294
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1295
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1296
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0.176257395575E-01 0.181988846371E-01 0.187906669648E-01 0.194016925775E-01 0.200325872188E-01
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1297
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1298
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1299
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1300
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1301
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1302
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1303
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1304
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1305
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1306
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1307
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1308
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1309
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1310
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1311
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1312
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1313
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1314
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1315
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1316
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1317
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1318
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1319
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1320
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1321
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1322
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1323
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1324
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1325
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1326
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1327
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1328
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1329
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1330
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1331
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0.476646542677E+01 0.492145899157E+01
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1332
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aepotential
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|
1333
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1334
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1335
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1336
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1337
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1338
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1339
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1340
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1341
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1342
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1343
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1344
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1345
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1346
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1347
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1348
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1349
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1350
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1351
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1352
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1353
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1355
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1356
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1357
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1363
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1366
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1367
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1368
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1369
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1370
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1371
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1408
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1409
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1410
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1413
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1414
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1415
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1416
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1417
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1418
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1419
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1420
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1421
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1422
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1423
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1424
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1425
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1426
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1427
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1428
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1429
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1430
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1431
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1432
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1433
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1434
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1435
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1436
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1437
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1438
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1439
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1440
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1441
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1442
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1443
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1444
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1445
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1446
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1447
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1448
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1449
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1450
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1451
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1452
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1453
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1454
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1455
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1456
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1457
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1458
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1459
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1460
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1461
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1462
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1463
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1464
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1465
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1466
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1467
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1468
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1469
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1470
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1471
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1472
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1473
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1474
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1475
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+
0.497754873703E-07 0.242494266994E-07 0.115338788408E-07 0.535191862631E-08 0.242083588431E-08
|
|
1476
|
+
0.106657986918E-08 0.457333094816E-09 0.190682259329E-09 0.772398275178E-10 0.303688154904E-10
|
|
1477
|
+
0.115786767161E-10 0.427670909637E-11 0.152876609799E-11 0.528322171385E-12 0.176324824774E-12
|
|
1478
|
+
0.567674173964E-13 0.176097553853E-13 0.525721959721E-14 0.150858460345E-14 0.415563715107E-15
|
|
1479
|
+
0.109744952184E-15 0.277469656242E-16 0.670680098186E-17 0.154756453186E-17 0.340376048323E-18
|
|
1480
|
+
0.712472447356E-19 0.141702017331E-19 0.267337816327E-20 0.477612433480E-21 0.806589344905E-22
|
|
1481
|
+
0.128527880519E-22 0.192881896028E-23 0.272075946858E-24 0.360016081062E-25 0.445951382854E-26
|
|
1482
|
+
0.516011199631E-27 0.556518007526E-28 0.558161154107E-29 0.519374207451E-30 0.447289631952E-31
|
|
1483
|
+
0.355629990309E-32 0.260367891573E-33 0.175064565194E-34 0.107804238351E-35 0.606270898466E-37
|
|
1484
|
+
0.310468696030E-38 0.144336180909E-39 0.607271593111E-41 0.230484607408E-42 0.786517690571E-44
|
|
1485
|
+
0.240488010869E-45 0.656539175165E-47
|
|
1486
|
+
kinetic energy-density
|
|
1487
|
+
0.132175359298E+00 0.133934922334E+00 0.135761433132E+00 0.137657992670E+00 0.139627696619E+00
|
|
1488
|
+
0.141673927295E+00 0.143799500496E+00 0.146008676819E+00 0.148304768593E+00 0.150692037550E+00
|
|
1489
|
+
0.153174592370E+00 0.155756926490E+00 0.158443724597E+00 0.161239998599E+00 0.164150979471E+00
|
|
1490
|
+
0.167182160118E+00 0.170339406432E+00 0.173628825911E+00 0.177056890152E+00 0.180630402417E+00
|
|
1491
|
+
0.184356546754E+00 0.188242882397E+00 0.192297380534E+00 0.196528442009E+00 0.200944923915E+00
|
|
1492
|
+
0.205556162290E+00 0.210372007069E+00 0.215402842558E+00 0.220659635012E+00 0.226153936007E+00
|
|
1493
|
+
0.231897972674E+00 0.237904604375E+00 0.244187471325E+00 0.250760917296E+00 0.257640162069E+00
|
|
1494
|
+
0.264841167874E+00 0.272381153950E+00 0.280277663180E+00 0.288549849880E+00 0.297217874330E+00
|
|
1495
|
+
0.306302839392E+00 0.315827114105E+00 0.325814512040E+00 0.336290191996E+00 0.347280782458E+00
|
|
1496
|
+
0.358814325037E+00 0.370920696609E+00 0.383631528596E+00 0.396980261001E+00 0.411002406416E+00
|
|
1497
|
+
0.425735441776E+00 0.441219103243E+00 0.457495823050E+00 0.474609969929E+00 0.492609215294E+00
|
|
1498
|
+
0.511543740684E+00 0.531466742719E+00 0.552434833566E+00 0.574507969902E+00 0.597749679366E+00
|
|
1499
|
+
0.622227413642E+00 0.648012684333E+00 0.675181462413E+00 0.703814274030E+00 0.733996641234E+00
|
|
1500
|
+
0.765819261046E+00 0.799378432777E+00 0.834776340370E+00 0.872121544375E+00 0.911529213993E+00
|
|
1501
|
+
0.953121528021E+00 0.997028613042E+00 0.104338807052E+01 0.109234610786E+01 0.114405866183E+01
|
|
1502
|
+
0.119869068044E+01 0.125641724924E+01 0.131742479440E+01 0.138191086663E+01 0.145008602723E+01
|
|
1503
|
+
0.152217267487E+01 0.159840841209E+01 0.167904466533E+01 0.176434892232E+01 0.185460533706E+01
|
|
1504
|
+
0.195011564886E+01 0.205120035997E+01 0.215820007462E+01 0.227147662631E+01 0.239141423813E+01
|
|
1505
|
+
0.251842134620E+01 0.265293152534E+01 0.279540559147E+01 0.294633308413E+01 0.310623394117E+01
|
|
1506
|
+
0.327566044774E+01 0.345519942483E+01 0.364547413422E+01 0.384714651844E+01 0.406091980636E+01
|
|
1507
|
+
0.428754092445E+01 0.452780303528E+01 0.478254865784E+01 0.505267250232E+01 0.533912470905E+01
|
|
1508
|
+
0.564291416100E+01 0.596511230625E+01 0.630685638674E+01 0.666935438494E+01 0.705388826939E+01
|
|
1509
|
+
0.746181864518E+01 0.789459086696E+01 0.835373750037E+01 0.884088626747E+01 0.935776370686E+01
|
|
1510
|
+
0.990620206875E+01 0.104881452327E+02 0.111056553832E+02 0.117609200093E+02 0.124562589936E+02
|
|
1511
|
+
0.131941322519E+02 0.139771490721E+02 0.148080742975E+02 0.156898399262E+02 0.166255529959E+02
|
|
1512
|
+
0.176185058382E+02 0.186721871477E+02 0.197902923809E+02 0.209767356465E+02 0.222356617535E+02
|
|
1513
|
+
0.235714589633E+02 0.249887727054E+02 0.264925187028E+02 0.280878986315E+02 0.297804145496E+02
|
|
1514
|
+
0.315758858195E+02 0.334804646744E+02 0.355006548639E+02 0.376433285913E+02 0.399157465039E+02
|
|
1515
|
+
0.423255765878E+02 0.448809147558E+02 0.475903062309E+02 0.504627671938E+02 0.535078069378E+02
|
|
1516
|
+
0.567354538836E+02 0.601562740015E+02 0.637814033508E+02 0.676225669762E+02 0.716921078905E+02
|
|
1517
|
+
0.760030148055E+02 0.805689455143E+02 0.854042611492E+02 0.905240453913E+02 0.959441427845E+02
|
|
1518
|
+
0.101681177977E+03 0.107752592371E+03 0.114176666596E+03 0.120972552773E+03 0.128160301057E+03
|
|
1519
|
+
0.135760886729E+03 0.143796237719E+03 0.152289259589E+03 0.161263859378E+03 0.170744968292E+03
|
|
1520
|
+
0.180758563951E+03 0.191331684769E+03 0.202492449472E+03 0.214270066618E+03 0.226694844481E+03
|
|
1521
|
+
0.239798194400E+03 0.253612631141E+03 0.268171766650E+03 0.283510298141E+03 0.299663989133E+03
|
|
1522
|
+
0.316669644200E+03 0.334565073015E+03 0.353389047560E+03 0.373181248382E+03 0.393982198281E+03
|
|
1523
|
+
0.415833186955E+03 0.438776179997E+03 0.462853713912E+03 0.488108777503E+03 0.514584674687E+03
|
|
1524
|
+
0.542324868355E+03 0.571372814773E+03 0.601771757830E+03 0.633564525793E+03 0.666793288738E+03
|
|
1525
|
+
0.701499294335E+03 0.737722589266E+03 0.775501699491E+03 0.814873296137E+03 0.855871822522E+03
|
|
1526
|
+
0.898529107918E+03 0.942873929636E+03 0.988931570548E+03 0.103672333103E+04 0.108626601193E+04
|
|
1527
|
+
0.113757137908E+04 0.119064559064E+04 0.124548860113E+04 0.130209354210E+04 0.136044607669E+04
|
|
1528
|
+
0.142052374137E+04 0.148229526392E+04 0.154571987820E+04 0.161074662308E+04 0.167731364973E+04
|
|
1529
|
+
0.174534752686E+04 0.181476256712E+04 0.188546016237E+04 0.195732816583E+04 0.203024029704E+04
|
|
1530
|
+
0.210405561400E+04 0.217861803447E+04 0.225375594384E+04 0.232928188291E+04 0.240499234224E+04
|
|
1531
|
+
0.248066767364E+04 0.255607213027E+04 0.263095405373E+04 0.270504622266E+04 0.277806637569E+04
|
|
1532
|
+
0.284971792232E+04 0.291969085993E+04 0.298766289826E+04 0.305330081418E+04 0.311626203317E+04
|
|
1533
|
+
0.317619645553E+04 0.323274851735E+04 0.328555949697E+04 0.333427005860E+04 0.337852302635E+04
|
|
1534
|
+
0.341796637497E+04 0.345225642472E+04 0.348106121747E+04 0.350406404142E+04 0.352096708619E+04
|
|
1535
|
+
0.353149517385E+04 0.353539954144E+04 0.353246161090E+04 0.352249670885E+04 0.350535766831E+04
|
|
1536
|
+
0.348093826265E+04 0.344917639893E+04 0.341005701605E+04 0.336361461286E+04 0.330993534594E+04
|
|
1537
|
+
0.324915863230E+04 0.318147819044E+04 0.310714246912E+04 0.302645440370E+04 0.293977046042E+04
|
|
1538
|
+
0.284749892621E+04 0.275009742069E+04 0.264806960925E+04 0.254196111851E+04 0.243235466160E+04
|
|
1539
|
+
0.231986440322E+04 0.220512961015E+04 0.208880765323E+04 0.197156645037E+04 0.185407646003E+04
|
|
1540
|
+
0.173700235755E+04 0.162099460999E+04 0.150668096519E+04 0.139465830267E+04 0.128548488438E+04
|
|
1541
|
+
0.117967334177E+04 0.107768467666E+04 0.979923602975E+03 0.886735570052E+03 0.798405742029E+03
|
|
1542
|
+
0.715159970065E+03 0.637167311145E+03 0.564542992801E+03 0.497350257609E+03 0.435599805156E+03
|
|
1543
|
+
0.379246857249E+03 0.328187666872E+03 0.282258420112E+03 0.241239057774E+03 0.204862611282E+03
|
|
1544
|
+
0.172828208135E+03 0.144814513272E+03 0.120490951017E+03 0.995258554277E+02 0.815921604920E+02
|
|
1545
|
+
0.663716392462E+02 0.535583898124E+02 0.428618420926E+02 0.340093008916E+02 0.267479560236E+02
|
|
1546
|
+
0.208462992017E+02 0.160949283404E+02 0.123067614073E+02 0.931671333272E+01 0.698090990260E+01
|
|
1547
|
+
0.517552367589E+01 0.379532124129E+01 0.275201014992E+01 0.197246888631E+01 0.139693522757E+01
|
|
1548
|
+
0.977217983846E+00 0.674985359165E+00 0.460170692067E+00 0.309524006907E+00 0.205326234266E+00
|
|
1549
|
+
0.134272727265E+00 0.865241481836E-01 0.549161363228E-01 0.343144071897E-01 0.210989668890E-01
|
|
1550
|
+
0.127597319673E-01 0.758574121990E-02 0.443101968700E-02 0.254169790688E-02 0.143092285464E-02
|
|
1551
|
+
0.790186711125E-03 0.427764798256E-03 0.226868357364E-03 0.117803708430E-03 0.598512600186E-04
|
|
1552
|
+
0.297317424871E-04 0.144309058083E-04 0.683874100383E-05 0.316184581695E-05 0.142511201228E-05
|
|
1553
|
+
0.625679306603E-06 0.267355006762E-06 0.111092838351E-06 0.448497786641E-07 0.175757437694E-07
|
|
1554
|
+
0.667937531847E-08 0.245924970219E-08 0.876346295166E-09 0.301927106320E-09 0.100464605997E-09
|
|
1555
|
+
0.322495741201E-10 0.997546854204E-11 0.296976514779E-11 0.849871705228E-12 0.233491659841E-12
|
|
1556
|
+
0.615036796645E-13 0.155112822825E-13 0.374020991069E-14 0.861013369860E-15 0.188943581705E-15
|
|
1557
|
+
0.394624170262E-16 0.783183070142E-17 0.147450788513E-17 0.262898472980E-18 0.443113920182E-19
|
|
1558
|
+
0.704748096600E-20 0.105565824354E-20 0.148640629620E-21 0.196337661526E-22 0.242784564648E-23
|
|
1559
|
+
0.280453473054E-24 0.301970272345E-25 0.302372214589E-26 0.280913690698E-27 0.241548025437E-28
|
|
1560
|
+
0.191754674412E-29 0.140177265917E-30 0.941107945358E-32 0.578675660952E-33 0.324960095534E-34
|
|
1561
|
+
0.166168703665E-35 0.771395585826E-37 0.324082732323E-38 0.122824240942E-39 0.418519451757E-41
|
|
1562
|
+
0.127778710765E-42 0.348315951701E-44
|
|
1563
|
+
mkinetic energy-density pseudized
|
|
1564
|
+
0.334210080475E-07 0.356298826206E-07 0.379847470105E-07 0.404952500339E-07 0.431716782210E-07
|
|
1565
|
+
0.460249979636E-07 0.490669004484E-07 0.523098495607E-07 0.557671329536E-07 0.594529164932E-07
|
|
1566
|
+
0.633823023015E-07 0.675713906359E-07 0.720373458583E-07 0.767984667641E-07 0.818742615602E-07
|
|
1567
|
+
0.872855277972E-07 0.930544375856E-07 0.992046284436E-07 0.105761300150E-06 0.112751317995E-06
|
|
1568
|
+
0.120203322863E-06 0.128147848581E-06 0.136617447029E-06 0.145646821520E-06 0.155272968990E-06
|
|
1569
|
+
0.165535331591E-06 0.176475958301E-06 0.188139677214E-06 0.200574279222E-06 0.213830713827E-06
|
|
1570
|
+
0.227963297908E-06 0.243029938272E-06 0.259092368926E-06 0.276216404024E-06 0.294472207532E-06
|
|
1571
|
+
0.313934580721E-06 0.334683268652E-06 0.356803286925E-06 0.380385270024E-06 0.405525842678E-06
|
|
1572
|
+
0.432328015771E-06 0.460901608420E-06 0.491363697943E-06 0.523839099574E-06 0.558460877876E-06
|
|
1573
|
+
0.595370891961E-06 0.634720376740E-06 0.676670562590E-06 0.721393335978E-06 0.769071943747E-06
|
|
1574
|
+
0.819901743945E-06 0.874091006286E-06 0.931861765505E-06 0.993450731124E-06 0.105911025734E-05
|
|
1575
|
+
0.112910937700E-05 0.120373490396E-05 0.128329260825E-05 0.136810846892E-05 0.145853000970E-05
|
|
1576
|
+
0.155492772295E-05 0.165769658770E-05 0.176725768801E-05 0.188405993828E-05 0.200858192270E-05
|
|
1577
|
+
0.214133385607E-05 0.228285967442E-05 0.243373926365E-05 0.259459083558E-05 0.276607346090E-05
|
|
1578
|
+
0.294888976969E-05 0.314378883029E-05 0.335156921847E-05 0.357308228952E-05 0.380923566645E-05
|
|
1579
|
+
0.406099695888E-05 0.432939772761E-05 0.461553771124E-05 0.492058933216E-05 0.524580250031E-05
|
|
1580
|
+
0.559250973439E-05 0.596213162162E-05 0.635618263825E-05 0.677627735479E-05 0.722413705133E-05
|
|
1581
|
+
0.770159677004E-05 0.821061283380E-05 0.875327086173E-05 0.933179431437E-05 0.994855360375E-05
|
|
1582
|
+
0.106060758054E-04 0.113070550121E-04 0.120543633723E-04 0.128510628578E-04 0.137004178085E-04
|
|
1583
|
+
0.146059083075E-04 0.155712444390E-04 0.166003814888E-04 0.176975361496E-04 0.188672037968E-04
|
|
1584
|
+
0.201141769059E-04 0.214435646878E-04 0.228608140206E-04 0.243717317653E-04 0.259825085557E-04
|
|
1585
|
+
0.276997441612E-04 0.295304745246E-04 0.314822005869E-04 0.335629190171E-04 0.357811549721E-04
|
|
1586
|
+
0.381459970220E-04 0.406671343819E-04 0.433548966050E-04 0.462202958978E-04 0.492750722309E-04
|
|
1587
|
+
0.525317414313E-04 0.560036464508E-04 0.597050120226E-04 0.636510029287E-04 0.678577861163E-04
|
|
1588
|
+
0.723425969184E-04 0.771238096484E-04 0.822210128583E-04 0.876550895687E-04 0.934483027978E-04
|
|
1589
|
+
0.996243867394E-04 0.106208643964E-03 0.113228049041E-03 0.120711358997E-03 0.128689231084E-03
|
|
1590
|
+
0.137194348304E-03 0.146261553244E-03 0.155927990729E-03 0.166233259908E-03 0.177219576370E-03
|
|
1591
|
+
0.188931944972E-03 0.201418344065E-03 0.214729921891E-03 0.228921205932E-03 0.244050326078E-03
|
|
1592
|
+
0.260179252527E-03 0.277374049373E-03 0.295705144926E-03 0.315247619868E-03 0.336081514407E-03
|
|
1593
|
+
0.358292155693E-03 0.381970506822E-03 0.407213538840E-03 0.434124627285E-03 0.462813974843E-03
|
|
1594
|
+
0.493399061868E-03 0.526005126574E-03 0.560765676855E-03 0.597823035812E-03 0.637328923186E-03
|
|
1595
|
+
0.679445075065E-03 0.724343904361E-03 0.772209204734E-03 0.823236900801E-03 0.877635847660E-03
|
|
1596
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-0.343763137542E+02 -0.332936863235E+02 -0.322451545199E+02 -0.312296445561E+02 -0.302461164620E+02
|
|
1713
|
+
-0.292935630196E+02 -0.283710087315E+02 -0.274775088222E+02 -0.266121482701E+02 -0.257740408712E+02
|
|
1714
|
+
-0.249623283306E+02 -0.241761793844E+02 -0.234147889479E+02 -0.226773772913E+02 -0.219631892413E+02
|
|
1715
|
+
-0.212714934074E+02 -0.206015814332E+02 -0.199527672709E+02 -0.193243864787E+02 -0.187157955403E+02
|
|
1716
|
+
-0.181263712059E+02 -0.175555098540E+02
|
|
1717
|
+
pspotential valence only
|
|
1718
|
+
-0.153246882559E+03 -0.153247712602E+03 -0.153248516502E+03 -0.153249295084E+03 -0.153250049144E+03
|
|
1719
|
+
-0.153250779456E+03 -0.153251486766E+03 -0.153252171798E+03 -0.153252835255E+03 -0.153253477815E+03
|
|
1720
|
+
-0.153254100136E+03 -0.153254702858E+03 -0.153255286594E+03 -0.153255851945E+03 -0.153256399488E+03
|
|
1721
|
+
-0.153256929785E+03 -0.153257443378E+03 -0.153257940793E+03 -0.153258422539E+03 -0.153258889110E+03
|
|
1722
|
+
-0.153259340983E+03 -0.153259778622E+03 -0.153260202473E+03 -0.153260612971E+03 -0.153261010537E+03
|
|
1723
|
+
-0.153261395577E+03 -0.153261768485E+03 -0.153262129643E+03 -0.153262479421E+03 -0.153262818176E+03
|
|
1724
|
+
-0.153263146256E+03 -0.153263463996E+03 -0.153263771721E+03 -0.153264069747E+03 -0.153264358377E+03
|
|
1725
|
+
-0.153264637908E+03 -0.153264908625E+03 -0.153265170805E+03 -0.153265424716E+03 -0.153265670619E+03
|
|
1726
|
+
-0.153265908763E+03 -0.153266139394E+03 -0.153266362745E+03 -0.153266579047E+03 -0.153266788519E+03
|
|
1727
|
+
-0.153266991375E+03 -0.153267187824E+03 -0.153267378065E+03 -0.153267562291E+03 -0.153267740693E+03
|
|
1728
|
+
-0.153267913450E+03 -0.153268080739E+03 -0.153268242732E+03 -0.153268399591E+03 -0.153268551478E+03
|
|
1729
|
+
-0.153268698547E+03 -0.153268840946E+03 -0.153268978821E+03 -0.153269112312E+03 -0.153269241553E+03
|
|
1730
|
+
-0.153269366676E+03 -0.153269487807E+03 -0.153269605069E+03 -0.153269718579E+03 -0.153269828453E+03
|
|
1731
|
+
-0.153269934799E+03 -0.153270037726E+03 -0.153270137336E+03 -0.153270233728E+03 -0.153270326999E+03
|
|
1732
|
+
-0.153270417242E+03 -0.153270504545E+03 -0.153270588995E+03 -0.153270670674E+03 -0.153270749663E+03
|
|
1733
|
+
-0.153270826039E+03 -0.153270899876E+03 -0.153270971244E+03 -0.153271040212E+03 -0.153271106846E+03
|
|
1734
|
+
-0.153271171208E+03 -0.153271233359E+03 -0.153271293355E+03 -0.153271351252E+03 -0.153271407102E+03
|
|
1735
|
+
-0.153271460955E+03 -0.153271512857E+03 -0.153271562854E+03 -0.153271610987E+03 -0.153271657297E+03
|
|
1736
|
+
-0.153271701819E+03 -0.153271744590E+03 -0.153271785640E+03 -0.153271824999E+03 -0.153271862695E+03
|
|
1737
|
+
-0.153271898751E+03 -0.153271933190E+03 -0.153271966030E+03 -0.153271997288E+03 -0.153272026977E+03
|
|
1738
|
+
-0.153272055109E+03 -0.153272081690E+03 -0.153272106727E+03 -0.153272130220E+03 -0.153272152170E+03
|
|
1739
|
+
-0.153272172570E+03 -0.153272191413E+03 -0.153272208689E+03 -0.153272224381E+03 -0.153272238471E+03
|
|
1740
|
+
-0.153272250936E+03 -0.153272261750E+03 -0.153272270880E+03 -0.153272278292E+03 -0.153272283945E+03
|
|
1741
|
+
-0.153272287793E+03 -0.153272289786E+03 -0.153272289868E+03 -0.153272287977E+03 -0.153272284044E+03
|
|
1742
|
+
-0.153272277995E+03 -0.153272269748E+03 -0.153272259216E+03 -0.153272246301E+03 -0.153272230900E+03
|
|
1743
|
+
-0.153272212899E+03 -0.153272192176E+03 -0.153272168600E+03 -0.153272142030E+03 -0.153272112311E+03
|
|
1744
|
+
-0.153272079281E+03 -0.153272042762E+03 -0.153272002565E+03 -0.153271958488E+03 -0.153271910311E+03
|
|
1745
|
+
-0.153271857802E+03 -0.153271800710E+03 -0.153271738767E+03 -0.153271671687E+03 -0.153271599163E+03
|
|
1746
|
+
-0.153271520867E+03 -0.153271436449E+03 -0.153271345534E+03 -0.153271247720E+03 -0.153271142581E+03
|
|
1747
|
+
-0.153271029659E+03 -0.153270908466E+03 -0.153270778482E+03 -0.153270639148E+03 -0.153270489873E+03
|
|
1748
|
+
-0.153270330021E+03 -0.153270158916E+03 -0.153269975836E+03 -0.153269780011E+03 -0.153269570618E+03
|
|
1749
|
+
-0.153269346781E+03 -0.153269107564E+03 -0.153268851969E+03 -0.153268578932E+03 -0.153268287317E+03
|
|
1750
|
+
-0.153267975914E+03 -0.153267643431E+03 -0.153267288490E+03 -0.153266909623E+03 -0.153266505264E+03
|
|
1751
|
+
-0.153266073742E+03 -0.153265613275E+03 -0.153265121965E+03 -0.153264597787E+03 -0.153264038581E+03
|
|
1752
|
+
-0.153263442044E+03 -0.153262805722E+03 -0.153262126997E+03 -0.153261403079E+03 -0.153260630991E+03
|
|
1753
|
+
-0.153259807562E+03 -0.153258929409E+03 -0.153257992926E+03 -0.153256994268E+03 -0.153255929338E+03
|
|
1754
|
+
-0.153254793764E+03 -0.153253582889E+03 -0.153252291746E+03 -0.153250915041E+03 -0.153249447128E+03
|
|
1755
|
+
-0.153247881989E+03 -0.153246213211E+03 -0.153244433954E+03 -0.153242536927E+03 -0.153240514358E+03
|
|
1756
|
+
-0.153238357962E+03 -0.153236058906E+03 -0.153233607776E+03 -0.153230994534E+03 -0.153228208481E+03
|
|
1757
|
+
-0.153225238212E+03 -0.153222071569E+03 -0.153218695592E+03 -0.153215096466E+03 -0.153211259465E+03
|
|
1758
|
+
-0.153207168893E+03 -0.153202808018E+03 -0.153198159006E+03 -0.153193202847E+03 -0.153187919279E+03
|
|
1759
|
+
-0.153182286705E+03 -0.153176282106E+03 -0.153169880947E+03 -0.153163057078E+03 -0.153155782630E+03
|
|
1760
|
+
-0.153148027898E+03 -0.153139761226E+03 -0.153130948875E+03 -0.153121554890E+03 -0.153111540954E+03
|
|
1761
|
+
-0.153100866234E+03 -0.153089487216E+03 -0.153077357533E+03 -0.153064427776E+03 -0.153050645299E+03
|
|
1762
|
+
-0.153035954007E+03 -0.153020294135E+03 -0.153003602006E+03 -0.152985809782E+03 -0.152966845191E+03
|
|
1763
|
+
-0.152946631247E+03 -0.152925085941E+03 -0.152902121920E+03 -0.152877646146E+03 -0.152851559531E+03
|
|
1764
|
+
-0.152823756547E+03 -0.152794124821E+03 -0.152762544697E+03 -0.152728888776E+03 -0.152693021423E+03
|
|
1765
|
+
-0.152654798253E+03 -0.152614065576E+03 -0.152570659820E+03 -0.152524406910E+03 -0.152475121619E+03
|
|
1766
|
+
-0.152422606879E+03 -0.152366653048E+03 -0.152307037146E+03 -0.152243522041E+03 -0.152175855589E+03
|
|
1767
|
+
-0.152103769740E+03 -0.152026979580E+03 -0.151945182338E+03 -0.151858056334E+03 -0.151765259879E+03
|
|
1768
|
+
-0.151666430124E+03 -0.151561181851E+03 -0.151449106212E+03 -0.151329769420E+03 -0.151202711378E+03
|
|
1769
|
+
-0.151067444264E+03 -0.150923451058E+03 -0.150770184030E+03 -0.150607063181E+03 -0.150433474647E+03
|
|
1770
|
+
-0.150248769070E+03 -0.150052259951E+03 -0.149843221987E+03 -0.149620889416E+03 -0.149384454379E+03
|
|
1771
|
+
-0.149133065319E+03 -0.148865825454E+03 -0.148581791339E+03 -0.148279971564E+03 -0.147959325633E+03
|
|
1772
|
+
-0.147618763068E+03 -0.147257142813E+03 -0.146873273004E+03 -0.146465911200E+03 -0.146033765172E+03
|
|
1773
|
+
-0.145575494378E+03 -0.145089712260E+03 -0.144574989527E+03 -0.144029858597E+03 -0.143452819418E+03
|
|
1774
|
+
-0.142842346871E+03 -0.142196900025E+03 -0.141514933465E+03 -0.140794910988E+03 -0.140035321885E+03
|
|
1775
|
+
-0.139234700062E+03 -0.138391646148E+03 -0.137504852711E+03 -0.136573132545E+03 -0.135595449857E+03
|
|
1776
|
+
-0.134570953973E+03 -0.133499014903E+03 -0.132379259826E+03 -0.131211609141E+03 -0.129996310334E+03
|
|
1777
|
+
-0.128733967430E+03 -0.127425563262E+03 -0.126072471265E+03 -0.124676452880E+03 -0.123239636120E+03
|
|
1778
|
+
-0.121764470305E+03 -0.120253651649E+03 -0.118710014439E+03 -0.117136383347E+03 -0.115535384481E+03
|
|
1779
|
+
-0.113909216728E+03 -0.112259391203E+03 -0.110586455132E+03 -0.108889725830E+03 -0.107167067771E+03
|
|
1780
|
+
-0.105414748088E+03 -0.103627405391E+03 -0.101789542831E+03 -0.999437140151E+02 -0.980425107507E+02
|
|
1781
|
+
-0.960788508770E+02 -0.940558312049E+02 -0.921487025823E+02 -0.902257324162E+02 -0.882744866606E+02
|
|
1782
|
+
-0.863188134730E+02 -0.843780048830E+02 -0.824450744932E+02 -0.805234851994E+02 -0.786156712732E+02
|
|
1783
|
+
-0.767237567928E+02 -0.748495516535E+02 -0.729945622392E+02 -0.711600178293E+02 -0.693469132042E+02
|
|
1784
|
+
-0.675560653957E+02 -0.657881807429E+02 -0.640439269470E+02 -0.623240028446E+02 -0.606291995903E+02
|
|
1785
|
+
-0.589604468790E+02 -0.573188399977E+02 -0.557056454730E+02 -0.541222852492E+02 -0.525703011285E+02
|
|
1786
|
+
-0.510513025120E+02 -0.495669012821E+02 -0.481186381574E+02 -0.467079052121E+02 -0.453358696671E+02
|
|
1787
|
+
-0.440034044777E+02 -0.427110315137E+02 -0.414588828986E+02 -0.402466850425E+02 -0.390737679271E+02
|
|
1788
|
+
-0.379390994445E+02 -0.368413415363E+02 -0.357789222033E+02 -0.347501157601E+02 -0.337531233439E+02
|
|
1789
|
+
-0.327861466199E+02 -0.318474495005E+02 -0.309354049914E+02 -0.300485264856E+02 -0.291854845899E+02
|
|
1790
|
+
-0.283451117204E+02 -0.275263972501E+02 -0.267284760438E+02 -0.259506129403E+02 -0.251921852815E+02
|
|
1791
|
+
-0.244526650785E+02 -0.237316019165E+02 -0.230286072881E+02 -0.223433407176E+02 -0.216754978054E+02
|
|
1792
|
+
-0.210248001598E+02 -0.203909870876E+02 -0.197738088642E+02 -0.191730213824E+02 -0.185883819864E+02
|
|
1793
|
+
-0.180196463043E+02 -0.174665659194E+02
|
|
1794
|
+
core charge-density (pseudized)
|
|
1795
|
+
0.519905608232E-10 0.554267416734E-10 0.590900279549E-10 0.629954296097E-10 0.671589486232E-10
|
|
1796
|
+
0.715976445901E-10 0.763297046145E-10 0.813745178299E-10 0.867527548438E-10 0.924864524340E-10
|
|
1797
|
+
0.985991038411E-10 0.105115755031E-09 0.112063107316E-09 0.119469626763E-09 0.127365660829E-09
|
|
1798
|
+
0.135783562708E-09 0.144757823892E-09 0.154325215499E-09 0.164524938938E-09 0.175398786533E-09
|
|
1799
|
+
0.186991312762E-09 0.199350016813E-09 0.212525537213E-09 0.226571859305E-09 0.241546536456E-09
|
|
1800
|
+
0.257510925868E-09 0.274530439991E-09 0.292674814535E-09 0.312018394212E-09 0.332640437351E-09
|
|
1801
|
+
0.354625440654E-09 0.378063485407E-09 0.403050606586E-09 0.429689186342E-09 0.458088373509E-09
|
|
1802
|
+
0.488364530821E-09 0.520641711703E-09 0.555052168564E-09 0.591736894683E-09 0.630846201922E-09
|
|
1803
|
+
0.672540336602E-09 0.716990136104E-09 0.764377728851E-09 0.814897280558E-09 0.868755789810E-09
|
|
1804
|
+
0.926173936208E-09 0.987386984583E-09 0.105264574897E-08 0.112221762028E-08 0.119638766190E-08
|
|
1805
|
+
0.127545977775E-08 0.135975795741E-08 0.144962760371E-08 0.154543694795E-08 0.164757855864E-08
|
|
1806
|
+
0.175647095007E-08 0.187256029709E-08 0.199632226323E-08 0.212826394971E-08 0.226892597320E-08
|
|
1807
|
+
0.241888468094E-08 0.257875451222E-08 0.274919051601E-08 0.293089103487E-08 0.312460056636E-08
|
|
1808
|
+
0.333111281351E-08 0.355127393686E-08 0.378598602153E-08 0.403621077335E-08 0.430297345930E-08
|
|
1809
|
+
0.458736710842E-08 0.489055699023E-08 0.521378538934E-08 0.555837669543E-08 0.592574282971E-08
|
|
1810
|
+
0.631738903005E-08 0.673492001840E-08 0.718004657580E-08 0.765459255203E-08 0.816050233844E-08
|
|
1811
|
+
0.869984883469E-08 0.927484194199E-08 0.988783761774E-08 0.105413475285E-07 0.112380493408E-07
|
|
1812
|
+
0.119807976926E-07 0.127726358889E-07 0.136168083713E-07 0.145167740112E-07 0.154762202811E-07
|
|
1813
|
+
0.164990783632E-07 0.175895392565E-07 0.187520709472E-07 0.199914367156E-07 0.213127146514E-07
|
|
1814
|
+
0.227213184595E-07 0.242230196403E-07 0.258239711362E-07 0.275307325405E-07 0.293502969725E-07
|
|
1815
|
+
0.312901197281E-07 0.333581488244E-07 0.355628575625E-07 0.379132792416E-07 0.404190441683E-07
|
|
1816
|
+
0.430904191102E-07 0.459383493573E-07 0.489745035630E-07 0.522113215475E-07 0.556620652604E-07
|
|
1817
|
+
0.593408731107E-07 0.632628178864E-07 0.674439685016E-07 0.719014558231E-07 0.766535428464E-07
|
|
1818
|
+
0.817196995086E-07 0.871206824432E-07 0.928786200058E-07 0.990171029154E-07 0.105561280885E-06
|
|
1819
|
+
0.112537965635E-06 0.119975740715E-06 0.127905078574E-06 0.136358465368E-06 0.145370534015E-06
|
|
1820
|
+
0.154978206031E-06 0.165220842739E-06 0.176140406465E-06 0.187781632376E-06 0.200192211673E-06
|
|
1821
|
+
0.213422986872E-06 0.227528159990E-06 0.242565514469E-06 0.258596651761E-06 0.275687243520E-06
|
|
1822
|
+
0.293907300457E-06 0.313331458932E-06 0.334039286467E-06 0.356115607420E-06 0.379650850156E-06
|
|
1823
|
+
0.404741417117E-06 0.431490079324E-06 0.460006396888E-06 0.490407167275E-06 0.522816903126E-06
|
|
1824
|
+
0.557368341591E-06 0.594202987248E-06 0.633471690816E-06 0.675335266009E-06 0.719965147048E-06
|
|
1825
|
+
0.767544089494E-06 0.818266917256E-06 0.872341318792E-06 0.929988695744E-06 0.991445067441E-06
|
|
1826
|
+
0.105696203493E-05 0.112680780844E-05 0.120126830242E-05 0.128064830260E-05 0.136527270978E-05
|
|
1827
|
+
0.145548786526E-05 0.155166296347E-05 0.165419155726E-05 0.176349316199E-05 0.188001496483E-05
|
|
1828
|
+
0.200423364622E-05 0.213665732059E-05 0.227782760421E-05 0.242832181844E-05 0.258875533700E-05
|
|
1829
|
+
0.275978408680E-05 0.294210721195E-05 0.313646991183E-05 0.334366646402E-05 0.356454344439E-05
|
|
1830
|
+
0.380000315659E-05 0.405100728465E-05 0.431858078276E-05 0.460381601743E-05 0.490787717794E-05
|
|
1831
|
+
0.523200497226E-05 0.557752162630E-05 0.594583620572E-05 0.633845028039E-05 0.675696395312E-05
|
|
1832
|
+
0.720308227519E-05 0.767862207269E-05 0.818551920909E-05 0.872583631077E-05 0.930177098387E-05
|
|
1833
|
+
0.991566455212E-05 0.105700113474E-04 0.112674685859E-04 0.120108668647E-04 0.128032213158E-04
|
|
1834
|
+
0.136477434558E-04 0.145478537710E-04 0.155071950816E-04 0.165296467279E-04 0.176193396244E-04
|
|
1835
|
+
0.187806722319E-04 0.200183274945E-04 0.213372907958E-04 0.227428689870E-04 0.242407105420E-04
|
|
1836
|
+
0.258368268962E-04 0.275376150288E-04 0.293498813456E-04 0.312808669250E-04 0.333382741860E-04
|
|
1837
|
+
0.355302950415E-04 0.378656405944E-04 0.403535724397E-04 0.430039356276E-04 0.458271933443E-04
|
|
1838
|
+
0.488344633617E-04 0.520375563041E-04 0.554490157711E-04 0.590821603507E-04 0.629511275468E-04
|
|
1839
|
+
0.670709196311E-04 0.714574514193E-04 0.761275999496E-04 0.810992560261E-04 0.863913775612E-04
|
|
1840
|
+
0.920240446264E-04 0.980185160843E-04 0.104397287640E-03 0.111184151099E-03 0.118404254575E-03
|
|
1841
|
+
0.126084163322E-03 0.134251920800E-03 0.142937109507E-03 0.152170911011E-03 0.161986164521E-03
|
|
1842
|
+
0.172417423212E-03 0.183501007380E-03 0.195275053366E-03 0.207779557005E-03 0.221056410151E-03
|
|
1843
|
+
0.235149428644E-03 0.250104369808E-03 0.265968937303E-03 0.282792770878E-03 0.300627418182E-03
|
|
1844
|
+
0.319526285470E-03 0.339544563583E-03 0.360739125162E-03 0.383168388536E-03 0.406892143195E-03
|
|
1845
|
+
0.431971331171E-03 0.458467778024E-03 0.486443866460E-03 0.515962144887E-03 0.547084862493E-03
|
|
1846
|
+
0.579873421640E-03 0.614387737599E-03 0.650685494867E-03 0.688821288548E-03 0.728845638577E-03
|
|
1847
|
+
0.770803863938E-03 0.814734803536E-03 0.860669370061E-03 0.908628923135E-03 0.958623448272E-03
|
|
1848
|
+
0.101064952889E-02 0.106468809986E-02 0.112070197289E-02 0.117863312704E-02 0.123839976112E-02
|
|
1849
|
+
0.129989311009E-02 0.136297403380E-02 0.142746939502E-02 0.149316825378E-02 0.155981791802E-02
|
|
1850
|
+
0.162711990578E-02 0.169472589312E-02 0.176223374340E-02 0.182918373980E-02 0.189505517201E-02
|
|
1851
|
+
0.195926346229E-02 0.202115805317E-02 0.208002132098E-02 0.213506882328E-02 0.218545123504E-02
|
|
1852
|
+
0.223025837469E-02 0.226852576550E-02 0.229924421654E-02 0.232137293523E-02 0.233385669595E-02
|
|
1853
|
+
0.233564757622E-02 0.232573172661E-02 0.230316154845E-02 0.226709350375E-02 0.221683155562E-02
|
|
1854
|
+
0.215187592013E-02 0.207197638178E-02 0.197718886698E-02 0.186793326719E-02 0.174504964410E-02
|
|
1855
|
+
0.160984893220E-02 0.146415309003E-02 0.131031837504E-02 0.115123408966E-02 0.990287870878E-03
|
|
1856
|
+
0.831287525097E-03 0.678328759795E-03 0.535598221098E-03 0.407102379908E-03 0.296315464992E-03
|
|
1857
|
+
0.205744332993E-03 0.136415441297E-03 0.872994757747E-04 0.547754095664E-04 0.338188198116E-04
|
|
1858
|
+
0.205362242348E-04 0.122588806356E-04 0.718986064052E-05 0.414088624546E-05 0.234058880470E-05
|
|
1859
|
+
0.129766796585E-05 0.705257746188E-06 0.375498683592E-06 0.195734189800E-06 0.998239738991E-07
|
|
1860
|
+
0.497754873703E-07 0.242494266994E-07 0.115338788408E-07 0.535191862631E-08 0.242083588431E-08
|
|
1861
|
+
0.106657986918E-08 0.457333094816E-09 0.190682259329E-09 0.772398275178E-10 0.303688154904E-10
|
|
1862
|
+
0.115786767161E-10 0.427670909637E-11 0.152876609799E-11 0.528322171385E-12 0.176324824774E-12
|
|
1863
|
+
0.567674173964E-13 0.176097553853E-13 0.525721959721E-14 0.150858460345E-14 0.415563715107E-15
|
|
1864
|
+
0.109744952184E-15 0.277469656242E-16 0.670680098186E-17 0.154756453186E-17 0.340376048323E-18
|
|
1865
|
+
0.712472447356E-19 0.141702017331E-19 0.267337816327E-20 0.477612433480E-21 0.806589344905E-22
|
|
1866
|
+
0.128527880519E-22 0.192881896028E-23 0.272075946858E-24 0.360016081062E-25 0.445951382854E-26
|
|
1867
|
+
0.516011199631E-27 0.556518007526E-28 0.558161154107E-29 0.519374207451E-30 0.447289631952E-31
|
|
1868
|
+
0.355629990309E-32 0.260367891573E-33 0.175064565194E-34 0.107804238351E-35 0.606270898466E-37
|
|
1869
|
+
0.310468696030E-38 0.144336180909E-39 0.607271593111E-41 0.230484607408E-42 0.786517690571E-44
|
|
1870
|
+
0.240488010869E-45 0.656539175165E-47
|
|
1871
|
+
pseudo wavefunction
|
|
1872
|
+
0.165601274909E-03 0.170986215211E-03 0.176546260335E-03 0.182287104253E-03 0.188214626088E-03
|
|
1873
|
+
0.194334896143E-03 0.200654182106E-03 0.207178955479E-03 0.213915898199E-03 0.220871909482E-03
|
|
1874
|
+
0.228054112893E-03 0.235469863633E-03 0.243126756079E-03 0.251032631556E-03 0.259195586370E-03
|
|
1875
|
+
0.267623980099E-03 0.276326444154E-03 0.285311890615E-03 0.294589521364E-03 0.304168837504E-03
|
|
1876
|
+
0.314059649088E-03 0.324272085170E-03 0.334816604173E-03 0.345704004605E-03 0.356945436110E-03
|
|
1877
|
+
0.368552410895E-03 0.380536815510E-03 0.392910923029E-03 0.405687405616E-03 0.418879347498E-03
|
|
1878
|
+
0.432500258372E-03 0.446564087235E-03 0.461085236668E-03 0.476078577590E-03 0.491559464484E-03
|
|
1879
|
+
0.507543751121E-03 0.524047806797E-03 0.541088533096E-03 0.558683381199E-03 0.576850369752E-03
|
|
1880
|
+
0.595608103326E-03 0.614975791461E-03 0.634973268344E-03 0.655621013119E-03 0.676940170857E-03
|
|
1881
|
+
0.698952574216E-03 0.721680765792E-03 0.745148021210E-03 0.769378372957E-03 0.794396634995E-03
|
|
1882
|
+
0.820228428171E-03 0.846900206453E-03 0.874439284026E-03 0.902873863259E-03 0.932233063586E-03
|
|
1883
|
+
0.962546951331E-03 0.993846570492E-03 0.102616397454E-02 0.105953225923E-02 0.109398559650E-02
|
|
1884
|
+
0.112955926949E-02 0.116628970863E-02 0.120421452897E-02 0.124337256871E-02 0.128380392893E-02
|
|
1885
|
+
0.132555001474E-02 0.136865357757E-02 0.141315875904E-02 0.145911113612E-02 0.150655776781E-02
|
|
1886
|
+
0.155554724334E-02 0.160612973192E-02 0.165835703410E-02 0.171228263484E-02 0.176796175828E-02
|
|
1887
|
+
0.182545142426E-02 0.188481050674E-02 0.194609979407E-02 0.200938205127E-02 0.207472208424E-02
|
|
1888
|
+
0.214218680617E-02 0.221184530607E-02 0.228376891946E-02 0.235803130147E-02 0.243470850221E-02
|
|
1889
|
+
0.251387904471E-02 0.259562400524E-02 0.268002709642E-02 0.276717475284E-02 0.285715621965E-02
|
|
1890
|
+
0.295006364387E-02 0.304599216880E-02 0.314504003138E-02 0.324730866281E-02 0.335290279239E-02
|
|
1891
|
+
0.346193055474E-02 0.357450360052E-02 0.369073721075E-02 0.381075041481E-02 0.393466611232E-02
|
|
1892
|
+
0.406261119894E-02 0.419471669631E-02 0.433111788613E-02 0.447195444871E-02 0.461737060589E-02
|
|
1893
|
+
0.476751526870E-02 0.492254218982E-02 0.508261012087E-02 0.524788297500E-02 0.541852999457E-02
|
|
1894
|
+
0.559472592442E-02 0.577665119069E-02 0.596449208545E-02 0.615844095735E-02 0.635869640844E-02
|
|
1895
|
+
0.656546349740E-02 0.677895394934E-02 0.699938637243E-02 0.722698648150E-02 0.746198732900E-02
|
|
1896
|
+
0.770462954338E-02 0.795516157515E-02 0.821383995106E-02 0.848092953640E-02 0.875670380582E-02
|
|
1897
|
+
0.904144512301E-02 0.933544502928E-02 0.963900454167E-02 0.995243446058E-02 0.102760556874E-01
|
|
1898
|
+
0.106101995524E-01 0.109552081534E-01 0.113114347049E-01 0.116792438992E-01 0.120590122787E-01
|
|
1899
|
+
0.124511286202E-01 0.128559943318E-01 0.132740238629E-01 0.137056451266E-01 0.141512999365E-01
|
|
1900
|
+
0.146114444572E-01 0.150865496692E-01 0.155771018494E-01 0.160836030661E-01 0.166065716906E-01
|
|
1901
|
+
0.171465429251E-01 0.177040693471E-01 0.182797214723E-01 0.188740883338E-01 0.194877780817E-01
|
|
1902
|
+
0.201214186006E-01 0.207756581472E-01 0.214511660085E-01 0.221486331801E-01 0.228687730671E-01
|
|
1903
|
+
0.236123222065E-01 0.243800410130E-01 0.251727145476E-01 0.259911533114E-01 0.268361940638E-01
|
|
1904
|
+
0.277087006668E-01 0.286095649549E-01 0.295397076335E-01 0.305000792046E-01 0.314916609208E-01
|
|
1905
|
+
0.325154657699E-01 0.335725394896E-01 0.346639616126E-01 0.357908465450E-01 0.369543446772E-01
|
|
1906
|
+
0.381556435279E-01 0.393959689238E-01 0.406765862140E-01 0.419988015215E-01 0.433639630311E-01
|
|
1907
|
+
0.447734623162E-01 0.462287357043E-01 0.477312656821E-01 0.492825823415E-01 0.508842648672E-01
|
|
1908
|
+
0.525379430664E-01 0.542452989412E-01 0.560080683059E-01 0.578280424472E-01 0.597070698306E-01
|
|
1909
|
+
0.616470578522E-01 0.636499746364E-01 0.657178508802E-01 0.678527817449E-01 0.700569287938E-01
|
|
1910
|
+
0.723325219784E-01 0.746818616709E-01 0.771073207433E-01 0.796113466941E-01 0.821964638201E-01
|
|
1911
|
+
0.848652754332E-01 0.876204661216E-01 0.904648040534E-01 0.934011433215E-01 0.964324263261E-01
|
|
1912
|
+
0.995616861952E-01 0.102792049237E+00 0.106126737425E+00 0.109569070903E+00 0.113122470521E+00
|
|
1913
|
+
0.116790460376E+00 0.120576670376E+00 0.124484838792E+00 0.128518814820E+00 0.132682561119E+00
|
|
1914
|
+
0.136980156329E+00 0.141415797559E+00 0.145993802816E+00 0.150718613386E+00 0.155594796127E+00
|
|
1915
|
+
0.160627045674E+00 0.165820186522E+00 0.171179174977E+00 0.176709100948E+00 0.182415189541E+00
|
|
1916
|
+
0.188302802442E+00 0.194377439049E+00 0.200644737303E+00 0.207110474207E+00 0.213780565951E+00
|
|
1917
|
+
0.220661067624E+00 0.227758172444E+00 0.235078210439E+00 0.242627646537E+00 0.250413077955E+00
|
|
1918
|
+
0.258441230846E+00 0.266718956085E+00 0.275253224117E+00 0.284051118746E+00 0.293119829766E+00
|
|
1919
|
+
0.302466644293E+00 0.312098936671E+00 0.322024156792E+00 0.332249816675E+00 0.342783475128E+00
|
|
1920
|
+
0.353632720286E+00 0.364805149837E+00 0.376308348689E+00 0.388149863858E+00 0.400337176285E+00
|
|
1921
|
+
0.412877669330E+00 0.425778593618E+00 0.439047027918E+00 0.452689835719E+00 0.466713617115E+00
|
|
1922
|
+
0.481124655629E+00 0.495928859546E+00 0.511131697337E+00 0.526738126700E+00 0.542752516768E+00
|
|
1923
|
+
0.559178562982E+00 0.576019194132E+00 0.593276471053E+00 0.610951476486E+00 0.629044195575E+00
|
|
1924
|
+
0.647553386526E+00 0.666476440959E+00 0.685809233541E+00 0.705545960508E+00 0.725678966812E+00
|
|
1925
|
+
0.746198561674E+00 0.767092822489E+00 0.788347387158E+00 0.809945235139E+00 0.831866457709E+00
|
|
1926
|
+
0.854088018257E+00 0.876583503708E+00 0.899322868625E+00 0.922272173958E+00 0.945393322963E+00
|
|
1927
|
+
0.968643797418E+00 0.991976397975E+00 0.101533899325E+01 0.103867428313E+01 0.106191958281E+01
|
|
1928
|
+
0.108500663500E+01 0.110786145897E+01 0.113040424626E+01 0.115254931411E+01 0.117420512884E+01
|
|
1929
|
+
0.119527441271E+01 0.121565434853E+01 0.123523689767E+01 0.125390924704E+01 0.127155440116E+01
|
|
1930
|
+
0.128805193467E+01 0.130327891930E+01 0.131711103697E+01 0.132942388676E+01 0.134009448824E+01
|
|
1931
|
+
0.134900297587E+01 0.135603446974E+01 0.136108109471E+01 0.136404410461E+01 0.136483604857E+01
|
|
1932
|
+
0.136338289335E+01 0.135962598892E+01 0.135352373372E+01 0.134505276258E+01 0.133420844454E+01
|
|
1933
|
+
0.132100444233E+01 0.130547105119E+01 0.128765200798E+01 0.126759944459E+01 0.124536666154E+01
|
|
1934
|
+
0.122099842404E+01 0.119451854621E+01 0.116591463818E+01 0.113513192330E+01 0.110229857880E+01
|
|
1935
|
+
0.106760690010E+01 0.103126913596E+01 0.993503299095E+00 0.954531322759E+00 0.914577214133E+00
|
|
1936
|
+
0.873865220765E+00 0.832618025861E+00 0.791054985306E+00 0.749390419008E+00 0.707831968468E+00
|
|
1937
|
+
0.666579032406E+00 0.625821292906E+00 0.585737345768E+00 0.546493450360E+00 0.508242416091E+00
|
|
1938
|
+
0.471122643995E+00 0.435257342396E+00 0.400753934854E+00 0.367703675592E+00 0.336181483422E+00
|
|
1939
|
+
0.306245998609E+00 0.277939859932E+00 0.251290191405E+00 0.226309280801E+00 0.202995425930E+00
|
|
1940
|
+
0.181333920127E+00 0.161298145904E+00 0.142850745176E+00 0.125944835868E+00 0.110525247568E+00
|
|
1941
|
+
0.965297529287E-01 0.838902762044E-01 0.725340650868E-01 0.623848164471E-01 0.533637501515E-01
|
|
1942
|
+
0.453906274884E-01 0.383847117693E-01 0.322656684233E-01 0.269544007442E-01 0.223738158529E-01
|
|
1943
|
+
0.184495139807E-01 0.151103933442E-01 0.122891629950E-01 0.992275720427E-02 0.795264707957E-02
|
|
1944
|
+
0.632504796918E-02 0.499102444840E-02 0.390649795968E-02 0.303216518261E-02 0.233333770436E-02
|
|
1945
|
+
0.177971539391E-02 0.134510698519E-02 0.100711174732E-02 0.746775825065E-03 0.548235966487E-03
|
|
1946
|
+
0.398362041931E-03 0.286408129355E-03 0.203680128568E-03 0.143225991394E-03 0.995528223194E-04
|
|
1947
|
+
0.683734004099E-04 0.463831621932E-04
|
|
1948
|
+
ae wavefunction
|
|
1949
|
+
-0.779383096830E-03 -0.804670313270E-03 -0.830777582198E-03 -0.857731471993E-03 -0.885559410156E-03
|
|
1950
|
+
-0.914289710917E-03 -0.943951603903E-03 -0.974575263506E-03 -0.100619183930E-02 -0.103883348745E-02
|
|
1951
|
+
-0.107253340301E-02 -0.110732585339E-02 -0.114324621276E-02 -0.118033099764E-02 -0.121861790359E-02
|
|
1952
|
+
-0.125814584301E-02 -0.129895498426E-02 -0.134108679191E-02 -0.138458406830E-02 -0.142949099646E-02
|
|
1953
|
+
-0.147585318430E-02 -0.152371771029E-02 -0.157313317051E-02 -0.162414972725E-02 -0.167681915906E-02
|
|
1954
|
+
-0.173119491243E-02 -0.178733215513E-02 -0.184528783112E-02 -0.190512071730E-02 -0.196689148194E-02
|
|
1955
|
+
-0.203066274502E-02 -0.209649914040E-02 -0.216446737996E-02 -0.223463631973E-02 -0.230707702809E-02
|
|
1956
|
+
-0.238186285607E-02 -0.245906950987E-02 -0.253877512557E-02 -0.262106034627E-02 -0.270600840140E-02
|
|
1957
|
+
-0.279370518875E-02 -0.288423935877E-02 -0.297770240172E-02 -0.307418873718E-02 -0.317379580664E-02
|
|
1958
|
+
-0.327662416861E-02 -0.338277759695E-02 -0.349236318182E-02 -0.360549143407E-02 -0.372227639252E-02
|
|
1959
|
+
-0.384283573458E-02 -0.396729089028E-02 -0.409576715955E-02 -0.422839383321E-02 -0.436530431744E-02
|
|
1960
|
+
-0.450663626198E-02 -0.465253169225E-02 -0.480313714520E-02 -0.495860380933E-02 -0.511908766876E-02
|
|
1961
|
+
-0.528474965151E-02 -0.545575578215E-02 -0.563227733885E-02 -0.581449101505E-02 -0.600257908564E-02
|
|
1962
|
+
-0.619672957814E-02 -0.639713644856E-02 -0.660399976236E-02 -0.681752588056E-02 -0.703792765101E-02
|
|
1963
|
+
-0.726542460506E-02 -0.750024315978E-02 -0.774261682538E-02 -0.799278641926E-02 -0.825100028454E-02
|
|
1964
|
+
-0.851751451588E-02 -0.879259319033E-02 -0.907650860516E-02 -0.936954152124E-02 -0.967198141353E-02
|
|
1965
|
+
-0.998412672745E-02 -0.103062851425E-01 -0.106387738418E-01 -0.109819197897E-01 -0.113360600146E-01
|
|
1966
|
+
-0.117015419006E-01 -0.120787234848E-01 -0.124679737626E-01 -0.128696730002E-01 -0.132842130537E-01
|
|
1967
|
+
-0.137119976969E-01 -0.141534429550E-01 -0.146089774467E-01 -0.150790427338E-01 -0.155640936780E-01
|
|
1968
|
+
-0.160645988047E-01 -0.165810406757E-01 -0.171139162676E-01 -0.176637373588E-01 -0.182310309232E-01
|
|
1969
|
+
-0.188163395317E-01 -0.194202217597E-01 -0.200432526026E-01 -0.206860238975E-01 -0.213491447517E-01
|
|
1970
|
+
-0.220332419769E-01 -0.227389605305E-01 -0.234669639613E-01 -0.242179348617E-01 -0.249925753241E-01
|
|
1971
|
+
-0.257916074021E-01 -0.266157735754E-01 -0.274658372185E-01 -0.283425830720E-01 -0.292468177161E-01
|
|
1972
|
+
-0.301793700449E-01 -0.311410917422E-01 -0.321328577566E-01 -0.331555667740E-01 -0.342101416900E-01
|
|
1973
|
+
-0.352975300764E-01 -0.364187046442E-01 -0.375746636995E-01 -0.387664315921E-01 -0.399950591543E-01
|
|
1974
|
+
-0.412616241284E-01 -0.425672315815E-01 -0.439130143044E-01 -0.453001331937E-01 -0.467297776135E-01
|
|
1975
|
+
-0.482031657353E-01 -0.497215448519E-01 -0.512861916636E-01 -0.528984125333E-01 -0.545595437062E-01
|
|
1976
|
+
-0.562709514913E-01 -0.580340324005E-01 -0.598502132415E-01 -0.617209511588E-01 -0.636477336197E-01
|
|
1977
|
+
-0.656320783391E-01 -0.676755331376E-01 -0.697796757281E-01 -0.719461134235E-01 -0.741764827598E-01
|
|
1978
|
+
-0.764724490276E-01 -0.788357057041E-01 -0.812679737782E-01 -0.837710009598E-01 -0.863465607666E-01
|
|
1979
|
+
-0.889964514752E-01 -0.917224949305E-01 -0.945265352010E-01 -0.974104370693E-01 -0.100376084346E+00
|
|
1980
|
+
-0.103425377998E+00 -0.106560234069E+00 -0.109782581393E+00 -0.113094359073E+00 -0.116497513719E+00
|
|
1981
|
+
-0.119993996425E+00 -0.123585759471E+00 -0.127274752728E+00 -0.131062919760E+00 -0.134952193590E+00
|
|
1982
|
+
-0.138944492115E+00 -0.143041713160E+00 -0.147245729132E+00 -0.151558381270E+00 -0.155981473453E+00
|
|
1983
|
+
-0.160516765554E+00 -0.165165966306E+00 -0.169930725670E+00 -0.174812626661E+00 -0.179813176615E+00
|
|
1984
|
+
-0.184933797877E+00 -0.190175817867E+00 -0.195540458509E+00 -0.201028824989E+00 -0.206641893818E+00
|
|
1985
|
+
-0.212380500161E+00 -0.218245324419E+00 -0.224236878021E+00 -0.230355488408E+00 -0.236601283177E+00
|
|
1986
|
+
-0.242974173355E+00 -0.249473835785E+00 -0.256099694593E+00 -0.262850901717E+00 -0.269726316470E+00
|
|
1987
|
+
-0.276724484129E+00 -0.283843613524E+00 -0.291081553615E+00 -0.298435769056E+00 -0.305903314724E+00
|
|
1988
|
+
-0.313480809235E+00 -0.321164407423E+00 -0.328949771820E+00 -0.336832043128E+00 -0.344805809729E+00
|
|
1989
|
+
-0.352865076246E+00 -0.361003231209E+00 -0.369213013870E+00 -0.377486480222E+00 -0.385814968310E+00
|
|
1990
|
+
-0.394189062896E+00 -0.402598559602E+00 -0.411032428616E+00 -0.419478778114E+00 -0.427924817522E+00
|
|
1991
|
+
-0.436356820792E+00 -0.444760089875E+00 -0.453118918580E+00 -0.461416557052E+00 -0.469635177111E+00
|
|
1992
|
+
-0.477755838715E+00 -0.485758457848E+00 -0.493621776132E+00 -0.501323332532E+00 -0.508839437498E+00
|
|
1993
|
+
-0.516145149957E+00 -0.523214257570E+00 -0.530019260710E+00 -0.536531360649E+00 -0.542720452445E+00
|
|
1994
|
+
-0.548555123086E+00 -0.554002655441E+00 -0.559029038607E+00 -0.563598985285E+00 -0.567675956795E+00
|
|
1995
|
+
-0.571222196417E+00 -0.574198771715E+00 -0.576565626551E+00 -0.578281643483E+00 -0.579304717274E+00
|
|
1996
|
+
-0.579591840212E+00 -0.579099199957E+00 -0.577782290626E+00 -0.575596037785E+00 -0.572494938013E+00
|
|
1997
|
+
-0.568433213657E+00 -0.563364983350E+00 -0.557244448807E+00 -0.550026098335E+00 -0.541664927408E+00
|
|
1998
|
+
-0.532116676553E+00 -0.521338086673E+00 -0.509287171770E+00 -0.495923508899E+00 -0.481208544969E+00
|
|
1999
|
+
-0.465105919826E+00 -0.447581804800E+00 -0.428605255678E+00 -0.408148578774E+00 -0.386187708515E+00
|
|
2000
|
+
-0.362702594667E+00 -0.337677597032E+00 -0.311101885188E+00 -0.282969840575E+00 -0.253281457993E+00
|
|
2001
|
+
-0.222042743363E+00 -0.189266104438E+00 -0.154970730930E+00 -0.119182960373E+00 -0.819366257340E-01
|
|
2002
|
+
-0.432733803740E-01 -0.324299526114E-02 0.380963777821E-01 0.806779847713E-01 0.124426300736E+00
|
|
2003
|
+
0.169256927446E+00 0.215076576009E+00 0.261783156656E+00 0.309265999113E+00 0.357406220225E+00
|
|
2004
|
+
0.406077233602E+00 0.455145353177E+00 0.504470382160E+00 0.553906025226E+00 0.603299960651E+00
|
|
2005
|
+
0.652493504912E+00 0.701320994811E+00 0.749609227247E+00 0.797177405054E+00 0.843837926086E+00
|
|
2006
|
+
0.889398036376E+00 0.933662033103E+00 0.976433577202E+00 0.101751780441E+01 0.105672315209E+01
|
|
2007
|
+
0.109386297676E+01 0.112875707981E+01 0.116123322695E+01 0.119112869719E+01 0.121829185600E+01
|
|
2008
|
+
0.124258372263E+01 0.126387949111E+01 0.128206996291E+01 0.129706285368E+01 0.130878394245E+01
|
|
2009
|
+
0.131717803933E+01 0.132220975329E+01 0.132386404753E+01 0.132214657491E+01 0.131708378883E+01
|
|
2010
|
+
0.130872283090E+01 0.129713119683E+01 0.128239618933E+01 0.126462416547E+01 0.124393959313E+01
|
|
2011
|
+
0.122048392924E+01 0.119441433899E+01 0.116590227297E+01 0.113513192330E+01 0.110229857880E+01
|
|
2012
|
+
0.106760690010E+01 0.103126913596E+01 0.993503299095E+00 0.954531322759E+00 0.914577214133E+00
|
|
2013
|
+
0.873865220765E+00 0.832618025861E+00 0.791054985306E+00 0.749390419008E+00 0.707831968468E+00
|
|
2014
|
+
0.666579032406E+00 0.625821292906E+00 0.585737345768E+00 0.546493450360E+00 0.508242416091E+00
|
|
2015
|
+
0.471122643995E+00 0.435257342396E+00 0.400753934854E+00 0.367703675592E+00 0.336181483422E+00
|
|
2016
|
+
0.306245998609E+00 0.277939859932E+00 0.251290191405E+00 0.226309280801E+00 0.202995425930E+00
|
|
2017
|
+
0.181333920127E+00 0.161298145904E+00 0.142850745176E+00 0.125944835868E+00 0.110525247568E+00
|
|
2018
|
+
0.965297529287E-01 0.838902762044E-01 0.725340650868E-01 0.623848164471E-01 0.533637501515E-01
|
|
2019
|
+
0.453906274884E-01 0.383847117693E-01 0.322656684233E-01 0.269544007442E-01 0.223738158529E-01
|
|
2020
|
+
0.184495139807E-01 0.151103933442E-01 0.122891629950E-01 0.992275720427E-02 0.795264707957E-02
|
|
2021
|
+
0.632504796918E-02 0.499102444840E-02 0.390649795968E-02 0.303216518261E-02 0.233333770436E-02
|
|
2022
|
+
0.177971539391E-02 0.134510698519E-02 0.100711174732E-02 0.746775825065E-03 0.548235966487E-03
|
|
2023
|
+
0.398362041931E-03 0.286408129355E-03 0.203680128568E-03 0.143225991394E-03 0.995528223194E-04
|
|
2024
|
+
0.683734004099E-04 0.463831621932E-04
|
|
2025
|
+
pseudo wavefunction
|
|
2026
|
+
-0.222385446234E-03 -0.229616866114E-03 -0.237083433723E-03 -0.244792795479E-03 -0.252752846441E-03
|
|
2027
|
+
-0.260971738396E-03 -0.269457888206E-03 -0.278219986430E-03 -0.287267006221E-03 -0.296608212516E-03
|
|
2028
|
+
-0.306253171527E-03 -0.316211760531E-03 -0.326494177994E-03 -0.337110954007E-03 -0.348072961076E-03
|
|
2029
|
+
-0.359391425250E-03 -0.371077937625E-03 -0.383144466208E-03 -0.395603368175E-03 -0.408467402529E-03
|
|
2030
|
+
-0.421749743161E-03 -0.435463992344E-03 -0.449624194666E-03 -0.464244851405E-03 -0.479340935387E-03
|
|
2031
|
+
-0.494927906317E-03 -0.511021726608E-03 -0.527638877732E-03 -0.544796377098E-03 -0.562511795476E-03
|
|
2032
|
+
-0.580803274993E-03 -0.599689547715E-03 -0.619189954825E-03 -0.639324466431E-03 -0.660113702021E-03
|
|
2033
|
+
-0.681578951575E-03 -0.703742197369E-03 -0.726626136486E-03 -0.750254204062E-03 -0.774650597283E-03
|
|
2034
|
+
-0.799840300164E-03 -0.825849109138E-03 -0.852703659471E-03 -0.880431452539E-03 -0.909060883994E-03
|
|
2035
|
+
-0.938621272838E-03 -0.969142891453E-03 -0.100065699660E-02 -0.103319586143E-02 -0.106679280853E-02
|
|
2036
|
+
-0.110148224405E-02 -0.113729969294E-02 -0.117428183533E-02 -0.121246654408E-02 -0.125189292359E-02
|
|
2037
|
+
-0.129260134982E-02 -0.133463351166E-02 -0.137803245360E-02 -0.142284261981E-02 -0.146910989970E-02
|
|
2038
|
+
-0.151688167484E-02 -0.156620686754E-02 -0.161713599092E-02 -0.166972120065E-02 -0.172401634837E-02
|
|
2039
|
+
-0.178007703679E-02 -0.183796067669E-02 -0.189772654569E-02 -0.195943584892E-02 -0.202315178175E-02
|
|
2040
|
+
-0.208893959446E-02 -0.215686665908E-02 -0.222700253838E-02 -0.229941905710E-02 -0.237419037551E-02
|
|
2041
|
+
-0.245139306531E-02 -0.253110618812E-02 -0.261341137636E-02 -0.269839291686E-02 -0.278613783723E-02
|
|
2042
|
+
-0.287673599488E-02 -0.297028016910E-02 -0.306686615605E-02 -0.316659286684E-02 -0.326956242881E-02
|
|
2043
|
+
-0.337588029012E-02 -0.348565532769E-02 -0.359899995874E-02 -0.371603025584E-02 -0.383686606577E-02
|
|
2044
|
+
-0.396163113225E-02 -0.409045322265E-02 -0.422346425875E-02 -0.436080045188E-02 -0.450260244231E-02
|
|
2045
|
+
-0.464901544330E-02 -0.480018938974E-02 -0.495627909167E-02 -0.511744439274E-02 -0.528385033389E-02
|
|
2046
|
+
-0.545566732225E-02 -0.563307130568E-02 -0.581624395277E-02 -0.600537283889E-02 -0.620065163818E-02
|
|
2047
|
+
-0.640228032175E-02 -0.661046536243E-02 -0.682541994604E-02 -0.704736418961E-02 -0.727652536669E-02
|
|
2048
|
+
-0.751313813986E-02 -0.775744480096E-02 -0.800969551898E-02 -0.827014859607E-02 -0.853907073184E-02
|
|
2049
|
+
-0.881673729621E-02 -0.910343261115E-02 -0.939945024157E-02 -0.970509329558E-02 -0.100206747346E-01
|
|
2050
|
+
-0.103465176933E-01 -0.106829558103E-01 -0.110303335692E-01 -0.113890066508E-01 -0.117593422970E-01
|
|
2051
|
+
-0.121417196858E-01 -0.125365303194E-01 -0.129441784238E-01 -0.133650813625E-01 -0.137996700624E-01
|
|
2052
|
+
-0.142483894542E-01 -0.147116989274E-01 -0.151900727986E-01 -0.156840007965E-01 -0.161939885616E-01
|
|
2053
|
+
-0.167205581624E-01 -0.172642486282E-01 -0.178256164989E-01 -0.184052363927E-01 -0.190037015923E-01
|
|
2054
|
+
-0.196216246493E-01 -0.202596380090E-01 -0.209183946541E-01 -0.215985687704E-01 -0.223008564326E-01
|
|
2055
|
+
-0.230259763131E-01 -0.237746704130E-01 -0.245477048163E-01 -0.253458704688E-01 -0.261699839814E-01
|
|
2056
|
+
-0.270208884595E-01 -0.278994543580E-01 -0.288065803642E-01 -0.297431943088E-01 -0.307102541051E-01
|
|
2057
|
+
-0.317087487187E-01 -0.327396991673E-01 -0.338041595521E-01 -0.349032181223E-01 -0.360379983718E-01
|
|
2058
|
+
-0.372096601714E-01 -0.384194009359E-01 -0.396684568275E-01 -0.409581039967E-01 -0.422896598616E-01
|
|
2059
|
+
-0.436644844267E-01 -0.450839816422E-01 -0.465496008052E-01 -0.480628380030E-01 -0.496252376012E-01
|
|
2060
|
+
-0.512383937757E-01 -0.529039520917E-01 -0.546236111292E-01 -0.563991241571E-01 -0.582323008571E-01
|
|
2061
|
+
-0.601250090971E-01 -0.620791767575E-01 -0.640967936089E-01 -0.661799132447E-01 -0.683306550676E-01
|
|
2062
|
+
-0.705512063320E-01 -0.728438242434E-01 -0.752108381146E-01 -0.776546515807E-01 -0.801777448727E-01
|
|
2063
|
+
-0.827826771511E-01 -0.854720888989E-01 -0.882487043754E-01 -0.911153341308E-01 -0.940748775813E-01
|
|
2064
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+
-0.971303256444E-01 -0.100284763435E+00 -0.103541373020E+00 -0.106903436234E+00 -0.110374337549E+00
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2065
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+
-0.113957567004E+00 -0.117656723183E+00 -0.121475516253E+00 -0.125417771043E+00 -0.129487430174E+00
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2066
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+
-0.133688557224E+00 -0.138025339939E+00 -0.142502093467E+00 -0.147123263622E+00 -0.151893430164E+00
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2067
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+
-0.156817310089E+00 -0.161899760922E+00 -0.167145783995E+00 -0.172560527708E+00 -0.178149290752E+00
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2068
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+
-0.183917525279E+00 -0.189870840013E+00 -0.196015003263E+00 -0.202355945834E+00 -0.208899763809E+00
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2069
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+
-0.215652721164E+00 -0.222621252204E+00 -0.229811963768E+00 -0.237231637187E+00 -0.244887229938E+00
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2070
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+
-0.252785876950E+00 -0.260934891530E+00 -0.269341765826E+00 -0.278014170792E+00 -0.286959955573E+00
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2071
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+
-0.296187146239E+00 -0.305703943787E+00 -0.315518721322E+00 -0.325640020321E+00 -0.336076545858E+00
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2072
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+
-0.346837160696E+00 -0.357930878082E+00 -0.369366853134E+00 -0.381154372644E+00 -0.393302843124E+00
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2073
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+
-0.405821776925E+00 -0.418720776205E+00 -0.432009514532E+00 -0.445697715880E+00 -0.459795130755E+00
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2074
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+
-0.474311509152E+00 -0.489256570053E+00 -0.504639967105E+00 -0.520471250141E+00 -0.536759822120E+00
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2075
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+
-0.553514891091E+00 -0.570745416712E+00 -0.588460050831E+00 -0.606667071625E+00 -0.625374310723E+00
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2076
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+
-0.644589072731E+00 -0.664318046525E+00 -0.684567207662E+00 -0.705341711196E+00 -0.726645774188E+00
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2077
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+
-0.748482547143E+00 -0.770853973597E+00 -0.793760637052E+00 -0.817201594455E+00 -0.841174195390E+00
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2078
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+
-0.865673886195E+00 -0.890693998209E+00 -0.916225519411E+00 -0.942256848777E+00 -0.968773532748E+00
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2079
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+
-0.995757983349E+00 -0.102318917762E+01 -0.105104233823E+01 -0.107928859541E+01 -0.110789463056E+01
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2080
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+
-0.113682230233E+01 -0.116602825637E+01 -0.119546352043E+01 -0.122507308706E+01 -0.125479548701E+01
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2081
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-0.128456235701E+01 -0.131429800662E+01 -0.134391898995E+01 -0.137333368893E+01 -0.140244191650E+01
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2082
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+
-0.143113454891E+01 -0.145929319829E+01 -0.148678993802E+01 -0.151348709478E+01 -0.153923712331E+01
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2083
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+
-0.156388258083E+01 -0.158725621994E+01 -0.160918121978E+01 -0.162947157581E+01 -0.164793266924E+01
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2084
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+
-0.166436203590E+01 -0.167855035363E+01 -0.169028266361E+01 -0.169933983724E+01 -0.170550029365E+01
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2085
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+
-0.170854196412E+01 -0.170824448870E+01 -0.170439161572E+01 -0.169677375738E+01 -0.168519063354E+01
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2086
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+
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2087
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+
-0.152299808336E+01 -0.147931992846E+01 -0.143065590122E+01 -0.137695459756E+01 -0.131817116430E+01
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2088
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+
-0.125425938934E+01 -0.118516180381E+01 -0.111079799695E+01 -0.103107310382E+01 -0.946044623512E+00
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|
2089
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+
-0.855863729070E+00 -0.760686739008E+00 -0.660670896630E+00 -0.555970629475E+00 -0.446733524925E+00
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|
2090
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+
-0.333095998077E+00 -0.215178625328E+00 -0.930811030227E-01 0.331232079460E-01 0.000000000000E+00
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|
2091
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2092
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2093
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2094
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2095
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2096
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2097
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2098
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
2099
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
2100
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
2101
|
+
0.000000000000E+00 0.000000000000E+00
|
|
2102
|
+
ae wavefunction
|
|
2103
|
+
0.102279809809E-02 0.105598295520E-02 0.109024398153E-02 0.112561604322E-02 0.116213513385E-02
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|
2104
|
+
0.119983841069E-02 0.123876423228E-02 0.127895219700E-02 0.132044318298E-02 0.136327938930E-02
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|
2105
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+
0.140750437843E-02 0.145316312007E-02 0.150030203637E-02 0.154896904858E-02 0.159921362524E-02
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|
2106
|
+
0.165108683177E-02 0.170464138181E-02 0.175993169002E-02 0.181701392666E-02 0.187594607387E-02
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|
2107
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+
0.193678798372E-02 0.199960143809E-02 0.206445021046E-02 0.213140012966E-02 0.220051914556E-02
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|
2108
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+
0.227187739694E-02 0.234554728140E-02 0.242160352748E-02 0.250012326910E-02 0.258118612230E-02
|
|
2109
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+
0.266487426433E-02 0.275127251532E-02 0.284046842242E-02 0.293255234656E-02 0.302761755200E-02
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|
2110
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+
0.312576029854E-02 0.322707993673E-02 0.333167900586E-02 0.343966333524E-02 0.355114214828E-02
|
|
2111
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+
0.366622817008E-02 0.378503773816E-02 0.390769091669E-02 0.403431161410E-02 0.416502770449E-02
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|
2112
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+
0.429997115249E-02 0.443927814225E-02 0.458308921001E-02 0.473154938098E-02 0.488480831019E-02
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|
2113
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+
0.504302042768E-02 0.520634508806E-02 0.537494672452E-02 0.554899500752E-02 0.572866500817E-02
|
|
2114
|
+
0.591413736647E-02 0.610559846469E-02 0.630324060565E-02 0.650726219645E-02 0.671786793755E-02
|
|
2115
|
+
0.693526901738E-02 0.715968331261E-02 0.739133559430E-02 0.763045774002E-02 0.787728895198E-02
|
|
2116
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+
0.813207598160E-02 0.839507336033E-02 0.866654363718E-02 0.894675762282E-02 0.923599464071E-02
|
|
2117
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+
0.953454278511E-02 0.984269918650E-02 0.101607702838E-01 0.104890721050E-01 0.108279305546E-01
|
|
2118
|
+
0.111776817090E-01 0.115386721204E-01 0.119112591282E-01 0.122958111786E-01 0.126927081535E-01
|
|
2119
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+
0.131023417068E-01 0.135251156102E-01 0.139614461072E-01 0.144117622770E-01 0.148765064061E-01
|
|
2120
|
+
0.153561343706E-01 0.158511160267E-01 0.163619356112E-01 0.168890921513E-01 0.174330998841E-01
|
|
2121
|
+
0.179944886854E-01 0.185738045092E-01 0.191716098356E-01 0.197884841298E-01 0.204250243101E-01
|
|
2122
|
+
0.210818452261E-01 0.217595801464E-01 0.224588812564E-01 0.231804201655E-01 0.239248884241E-01
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|
2123
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+
0.246929980494E-01 0.254854820617E-01 0.263030950283E-01 0.271466136176E-01 0.280168371606E-01
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|
2124
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+
0.289145882217E-01 0.298407131766E-01 0.307960827979E-01 0.317815928479E-01 0.327981646776E-01
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|
2125
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+
0.338467458320E-01 0.349283106597E-01 0.360438609282E-01 0.371944264416E-01 0.383810656625E-01
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|
2126
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+
0.396048663337E-01 0.408669461028E-01 0.421684531445E-01 0.435105667818E-01 0.448944981041E-01
|
|
2127
|
+
0.463214905805E-01 0.477928206656E-01 0.493097983984E-01 0.508737679901E-01 0.524861083994E-01
|
|
2128
|
+
0.541482338933E-01 0.558615945904E-01 0.576276769837E-01 0.594480044421E-01 0.613241376830E-01
|
|
2129
|
+
0.632576752182E-01 0.652502537650E-01 0.673035486205E-01 0.694192739947E-01 0.715991832983E-01
|
|
2130
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+
0.738450693790E-01 0.761587647029E-01 0.785421414739E-01 0.809971116867E-01 0.835256271057E-01
|
|
2131
|
+
0.861296791639E-01 0.888112987751E-01 0.915725560499E-01 0.944155599104E-01 0.973424575918E-01
|
|
2132
|
+
0.100355434023E+00 0.103456711081E+00 0.106648546694E+00 0.109933233808E+00 0.113313099176E+00
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|
2133
|
+
0.116790501978E+00 0.120367832256E+00 0.124047509137E+00 0.127831978849E+00 0.131723712499E+00
|
|
2134
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+
0.135725203604E+00 0.139838965360E+00 0.144067527627E+00 0.148413433607E+00 0.152879236211E+00
|
|
2135
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+
0.157467494072E+00 0.162180767208E+00 0.167021612289E+00 0.171992577494E+00 0.177096196945E+00
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|
2136
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+
0.182334984667E+00 0.187711428068E+00 0.193227980906E+00 0.198887055710E+00 0.204691015624E+00
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|
2137
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+
0.210642165658E+00 0.216742743283E+00 0.222994908383E+00 0.229400732476E+00 0.235962187219E+00
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|
2138
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+
0.242681132128E+00 0.249559301490E+00 0.256598290434E+00 0.263799540106E+00 0.271164321938E+00
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|
2139
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+
0.278693720943E+00 0.286388618021E+00 0.294249671227E+00 0.302277295961E+00 0.310471644060E+00
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|
2140
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+
0.318832581732E+00 0.327359666313E+00 0.336052121816E+00 0.344908813228E+00 0.353928219539E+00
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|
2141
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+
0.363108405469E+00 0.372446991877E+00 0.381941124822E+00 0.391587443286E+00 0.401382045521E+00
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|
2142
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+
0.411320454040E+00 0.421397579240E+00 0.431607681692E+00 0.441944333084E+00 0.452400375883E+00
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|
2143
|
+
0.462967881734E+00 0.473638108645E+00 0.484401457046E+00 0.495247424776E+00 0.506164561101E+00
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|
2144
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+
0.517140419877E+00 0.528161511977E+00 0.539213257133E+00 0.550279935369E+00 0.561344638190E+00
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|
2145
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+
0.572389219769E+00 0.583394248351E+00 0.594338958144E+00 0.605201201989E+00 0.615957405133E+00
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|
2146
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+
0.626582520456E+00 0.637049985538E+00 0.647331681984E+00 0.657397897460E+00 0.667217290939E+00
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|
2147
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+
0.676756861667E+00 0.685981922433E+00 0.694856077724E+00 0.703341207433E+00 0.711397456773E+00
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|
2148
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+
0.718983233132E+00 0.726055210628E+00 0.732568343138E+00 0.738475886653E+00 0.743729431805E+00
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|
2149
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+
0.748278947468E+00 0.752072836348E+00 0.755058003510E+00 0.757179938808E+00 0.758382814205E+00
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|
2150
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+
0.758609596944E+00 0.757802179597E+00 0.755901527939E+00 0.752847847632E+00 0.748580770638E+00
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|
2151
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+
0.743039562271E+00 0.736163349711E+00 0.727891372762E+00 0.718163257516E+00 0.706919313515E+00
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|
2152
|
+
0.694100854817E+00 0.679650545295E+00 0.663512768224E+00 0.645634020102E+00 0.625963328327E+00
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|
2153
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+
0.604452692158E+00 0.581057546056E+00 0.555737244197E+00 0.528455564603E+00 0.499181230994E+00
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|
2154
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+
0.467888450073E+00 0.434557461595E+00 0.399175098222E+00 0.361735351798E+00 0.322239942381E+00
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|
2155
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+
0.280698886080E+00 0.237131057493E+00 0.191564742273E+00 0.144038175094E+00 0.946000578769E-01
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|
2156
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+
0.433100525371E-01 -0.976075846020E-02 -0.645294519957E-01 -0.120900895309E+00 -0.178767442271E+00
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|
2157
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+
-0.238008713798E+00 -0.298491486962E+00 -0.360069722585E+00 -0.422584762374E+00 -0.485865717301E+00
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|
2158
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+
-0.549730039385E+00 -0.613984211611E+00 -0.678424410654E+00 -0.742836927154E+00 -0.806998129501E+00
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|
2159
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+
-0.870673887741E+00 -0.933618631919E+00 -0.995574503552E+00 -0.105627119755E+01 -0.111542693760E+01
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|
2160
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+
-0.117275060413E+01 -0.122794459101E+01 -0.128070780614E+01 -0.133073840736E+01 -0.137773617010E+01
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|
2161
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+
-0.142140459039E+01 -0.146145288072E+01 -0.149759797215E+01 -0.152956656886E+01 -0.155709724668E+01
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|
2162
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+
-0.157994255458E+01 -0.159787106413E+01 -0.161066931010E+01 -0.161814357131E+01 -0.162012144802E+01
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|
2163
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+
-0.161645320252E+01 -0.160701283604E+01 -0.159169888236E+01 -0.157043490486E+01 -0.154316968632E+01
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|
2164
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+
-0.150987710849E+01 -0.147055571707E+01 -0.142522797707E+01 -0.137393922012E+01 -0.131675629362E+01
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|
2165
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+
-0.125376591776E+01 -0.118507276225E+01 -0.111079725090E+01 -0.103107310382E+01 -0.946044623512E+00
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|
2166
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+
-0.855863729070E+00 -0.760686739008E+00 -0.660670896630E+00 -0.555970629475E+00 -0.446733524925E+00
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|
2167
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+
-0.333095998077E+00 -0.215178625328E+00 -0.930811030227E-01 0.331232079460E-01 0.000000000000E+00
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|
2168
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2169
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2170
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2171
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2172
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2173
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2174
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2175
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+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
2176
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
2177
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
2178
|
+
0.000000000000E+00 0.000000000000E+00
|
|
2179
|
+
pseudo wavefunction
|
|
2180
|
+
0.876800944011E-08 0.934750821447E-08 0.996530745264E-08 0.106239385241E-07 0.113261001027E-07
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|
2181
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+
0.120746692239E-07 0.128727130735E-07 0.137235015550E-07 0.146305206876E-07 0.155974868896E-07
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|
2182
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+
0.166283622068E-07 0.177273705456E-07 0.188990149810E-07 0.201480962064E-07 0.214797322051E-07
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|
2183
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+
0.228993792199E-07 0.244128541097E-07 0.260263581836E-07 0.277465026102E-07 0.295803355059E-07
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|
2184
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+
0.315353708140E-07 0.336196190923E-07 0.358416203355E-07 0.382104789672E-07 0.407359011437E-07
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|
2185
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+
0.434282345249E-07 0.462985106719E-07 0.493584902482E-07 0.526207112076E-07 0.560985401672E-07
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|
2186
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+
0.598062271759E-07 0.637589641022E-07 0.679729468815E-07 0.724654418773E-07 0.772548566282E-07
|
|
2187
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0.306387450937E+00 0.320612014691E+00 0.335322153768E+00 0.350519951235E+00 0.366206112781E+00
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2308
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0.382379849965E+00 0.399038761318E+00 0.416178711806E+00 0.433793711196E+00 0.451875791938E+00
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2309
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0.470414887181E+00 0.489398709712E+00 0.508812632750E+00 0.528639573860E+00 0.548859883775E+00
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2310
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2311
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2312
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0.788852281536E+00 0.811260448826E+00 0.833566982673E+00 0.855720672764E+00 0.877668340083E+00
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2313
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0.899353641378E+00 0.920715678287E+00 0.941687871102E+00 0.962197571128E+00 0.982166653878E+00
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2314
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2315
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2316
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2317
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2318
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2319
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2320
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0.984786077479E+00 0.961777919827E+00 0.937752167786E+00 0.912795806255E+00 0.886998680288E+00
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2321
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2322
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2323
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0.574786343837E+00 0.546258085908E+00 0.518084744401E+00 0.490341709559E+00 0.463099436489E+00
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2324
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2325
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2326
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2327
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2328
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2329
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2330
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2331
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0.683084384737E-02 0.555995988725E-02 0.449525295743E-02 0.360940576797E-02 0.287757666854E-02
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|
2332
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+
0.227737591772E-02 0.178880300745E-02
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|
2333
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+
pseudo wavefunction
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|
2334
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2335
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2336
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2337
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2338
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2339
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2340
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2341
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2342
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2343
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2344
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2345
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2346
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2347
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2348
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2349
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2350
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2351
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2352
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2353
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2354
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2355
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2356
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2357
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2358
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2359
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2360
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2361
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2362
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2363
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2364
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2365
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2366
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2367
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2368
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2369
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2370
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2371
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2372
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2373
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2374
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2375
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2376
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2377
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2378
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2379
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2380
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2381
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2382
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2383
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2384
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2385
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2386
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2387
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2388
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2389
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2390
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2391
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2392
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2393
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2394
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2395
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2396
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2397
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2398
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2399
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2400
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2401
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2402
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2403
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2404
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2405
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2406
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2407
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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2408
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2409
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0.000000000000E+00 0.000000000000E+00
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|
2410
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ae wavefunction
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|
2411
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2412
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2413
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2414
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2415
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2416
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2417
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2418
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2419
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2420
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2421
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2422
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2423
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2424
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2425
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2430
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2432
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2433
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2434
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2435
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2437
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2438
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2439
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2440
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2442
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2443
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2444
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2445
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2446
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2447
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2450
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2459
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2460
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2465
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2466
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2467
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2475
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2476
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2477
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2478
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2479
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2480
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2481
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2482
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2483
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2484
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2485
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|
2486
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0.000000000000E+00 0.000000000000E+00
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|
2487
|
+
End of Dataset
|