mirror of https://github.com/QMCPACK/qmcpack.git
519 lines
21 KiB
QBasic
519 lines
21 KiB
QBasic
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version v0.8.9
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: aug-cc-pwCV5Z-DK
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! Description: V5ZPD All-electron Douglas-Kroll Core-Valence
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! Quintuple Zeta + Polarization
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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IRON
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S 28
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1 1.497690E+08 9.531119E-06
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2 2.672250E+07 2.300510E-05
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3 5.959000E+06 6.533733E-05
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4 1.593610E+06 1.539246E-04
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5 4.934640E+05 3.441447E-04
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6 1.717900E+05 7.285032E-04
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7 6.562090E+04 1.517001E-03
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8 2.696560E+04 3.152876E-03
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9 1.173530E+04 6.646998E-03
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10 5.343430E+03 1.421791E-02
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11 2.522500E+03 3.045407E-02
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12 1.226430E+03 6.326536E-02
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13 6.112690E+02 1.217368E-01
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14 3.113080E+02 2.031899E-01
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15 1.616240E+02 2.639911E-01
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16 8.537670E+01 2.217772E-01
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17 4.579110E+01 9.737963E-02
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18 2.486770E+01 4.984019E-02
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19 1.362020E+01 8.424513E-02
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20 7.481060E+00 6.965248E-02
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21 4.088170E+00 1.953405E-02
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22 2.199050E+00 1.411159E-03
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23 1.148150E+00 -3.351105E-05
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24 5.772650E-01 -6.461351E-05
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25 1.976350E-01 -5.426027E-07
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26 1.089860E-01 9.196538E-06
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27 5.321600E-02 8.539820E-06
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28 2.557100E-02 3.106496E-06
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S 28
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1 1.497690E+08 -4.913763E-06
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2 2.672250E+07 -1.186149E-05
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3 5.959000E+06 -3.369390E-05
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4 1.593610E+06 -7.940325E-05
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5 4.934640E+05 -1.776260E-04
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6 1.717900E+05 -3.763323E-04
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7 6.562090E+04 -7.847577E-04
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8 2.696560E+04 -1.634599E-03
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9 1.173530E+04 -3.458929E-03
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10 5.343430E+03 -7.445276E-03
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11 2.522500E+03 -1.613255E-02
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12 1.226430E+03 -3.424328E-02
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13 6.112690E+02 -6.867767E-02
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14 3.113080E+02 -1.241129E-01
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15 1.616240E+02 -1.879234E-01
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16 8.537670E+01 -2.035676E-01
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17 4.579110E+01 -8.676264E-02
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18 2.486770E+01 1.846239E-01
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19 1.362020E+01 4.648402E-01
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20 7.481060E+00 3.903679E-01
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21 4.088170E+00 1.090655E-01
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22 2.199050E+00 7.382610E-03
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23 1.148150E+00 -1.537976E-03
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24 5.772650E-01 -7.905751E-04
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25 1.976350E-01 -6.577098E-05
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26 1.089860E-01 8.549943E-05
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27 5.321600E-02 3.097134E-05
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28 2.557100E-02 2.023587E-05
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S 28
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1 1.497690E+08 1.145921E-06
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2 2.672250E+07 2.766402E-06
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3 5.959000E+06 7.859110E-06
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4 1.593610E+06 1.852562E-05
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5 4.934640E+05 4.145544E-05
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6 1.717900E+05 8.789446E-05
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7 6.562090E+04 1.834278E-04
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8 2.696560E+04 3.827944E-04
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9 1.173530E+04 8.117003E-04
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10 5.343430E+03 1.756160E-03
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11 2.522500E+03 3.832022E-03
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12 1.226430E+03 8.263218E-03
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13 6.112690E+02 1.700162E-02
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14 3.113080E+02 3.230925E-02
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15 1.616240E+02 5.300739E-02
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16 8.537670E+01 6.470433E-02
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17 4.579110E+01 2.828077E-02
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18 2.486770E+01 -9.137907E-02
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19 1.362020E+01 -2.999505E-01
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20 7.481060E+00 -3.644776E-01
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21 4.088170E+00 -1.915949E-02
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22 2.199050E+00 4.570656E-01
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23 1.148150E+00 5.657498E-01
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24 5.772650E-01 2.232925E-01
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25 1.976350E-01 1.356199E-02
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26 1.089860E-01 -2.894495E-03
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27 5.321600E-02 2.889479E-03
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28 2.557100E-02 1.159783E-04
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S 28
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1 1.497690E+08 -2.499184E-07
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2 2.672250E+07 -6.033367E-07
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3 5.959000E+06 -1.714026E-06
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4 1.593610E+06 -4.040379E-06
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5 4.934640E+05 -9.041239E-06
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6 1.717900E+05 -1.916995E-05
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7 6.562090E+04 -4.000594E-05
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8 2.696560E+04 -8.349108E-05
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9 1.173530E+04 -1.770532E-04
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10 5.343430E+03 -3.830627E-04
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11 2.522500E+03 -8.361335E-04
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12 1.226430E+03 -1.803028E-03
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13 6.112690E+02 -3.713337E-03
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14 3.113080E+02 -7.060540E-03
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15 1.616240E+02 -1.161964E-02
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16 8.537670E+01 -1.421996E-02
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17 4.579110E+01 -6.293242E-03
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18 2.486770E+01 2.055029E-02
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19 1.362020E+01 6.959376E-02
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20 7.481060E+00 8.869390E-02
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21 4.088170E+00 4.909512E-04
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22 2.199050E+00 -1.299238E-01
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23 1.148150E+00 -2.097213E-01
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24 5.772650E-01 -1.737261E-01
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25 1.976350E-01 1.060750E-01
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26 1.089860E-01 4.180125E-01
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27 5.321600E-02 4.927516E-01
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28 2.557100E-02 1.478611E-01
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S 28
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1 1.497690E+08 -5.057064E-07
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2 2.672250E+07 -1.220404E-06
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3 5.959000E+06 -3.469376E-06
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4 1.593610E+06 -8.167834E-06
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5 4.934640E+05 -1.832321E-05
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6 1.717900E+05 -3.866489E-05
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7 6.562090E+04 -8.138991E-05
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8 2.696560E+04 -1.674412E-04
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9 1.173530E+04 -3.628889E-04
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10 5.343430E+03 -7.617575E-04
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11 2.522500E+03 -1.728858E-03
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12 1.226430E+03 -3.554612E-03
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13 6.112690E+02 -7.758713E-03
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14 3.113080E+02 -1.373763E-02
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15 1.616240E+02 -2.493160E-02
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16 8.537670E+01 -2.593594E-02
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17 4.579110E+01 -1.941813E-02
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18 2.486770E+01 5.554122E-02
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19 1.362020E+01 1.214082E-01
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20 7.481060E+00 2.442000E-01
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21 4.088170E+00 -9.045983E-02
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22 2.199050E+00 -2.628125E-01
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23 1.148150E+00 -7.631501E-01
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24 5.772650E-01 3.326928E-01
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25 1.976350E-01 1.404621E+00
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26 1.089860E-01 -4.692165E-02
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27 5.321600E-02 -5.871979E-01
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28 2.557100E-02 -5.175077E-01
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S 28
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1 1.497690E+08 -8.093468E-07
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2 2.672250E+07 -1.952950E-06
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3 5.959000E+06 -5.553066E-06
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4 1.593610E+06 -1.306815E-05
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5 4.934640E+05 -2.934013E-05
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6 1.717900E+05 -6.181847E-05
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7 6.562090E+04 -1.304882E-04
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8 2.696560E+04 -2.672449E-04
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9 1.173530E+04 -5.831799E-04
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10 5.343430E+03 -1.212784E-03
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11 2.522500E+03 -2.786404E-03
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12 1.226430E+03 -5.647232E-03
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13 6.112690E+02 -1.255431E-02
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14 3.113080E+02 -2.178032E-02
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15 1.616240E+02 -4.077901E-02
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16 8.537670E+01 -4.054708E-02
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17 4.579110E+01 -3.465794E-02
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18 2.486770E+01 9.685341E-02
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19 1.362020E+01 2.002373E-01
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20 7.481060E+00 4.769334E-01
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21 4.088170E+00 -2.581863E-01
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22 2.199050E+00 -9.230158E-01
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23 1.148150E+00 -9.809175E-01
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24 5.772650E-01 2.397220E+00
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25 1.976350E-01 3.264145E-01
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26 1.089860E-01 -2.193316E+00
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27 5.321600E-02 3.872588E-01
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28 2.557100E-02 8.823095E-01
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S 28
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1 1.497690E+08 1.009555E-06
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2 2.672250E+07 2.438973E-06
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3 5.959000E+06 6.919803E-06
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4 1.593610E+06 1.635306E-05
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5 4.934640E+05 3.641348E-05
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6 1.717900E+05 7.794704E-05
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7 6.562090E+04 1.599140E-04
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8 2.696560E+04 3.433745E-04
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9 1.173530E+04 6.974589E-04
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10 5.343430E+03 1.602278E-03
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11 2.522500E+03 3.239062E-03
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12 1.226430E+03 7.683257E-03
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13 6.112690E+02 1.414236E-02
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14 3.113080E+02 3.109497E-02
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15 1.616240E+02 4.257946E-02
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16 8.537670E+01 7.133516E-02
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17 4.579110E+01 2.183397E-03
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18 2.486770E+01 -3.611419E-02
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19 1.362020E+01 -4.667594E-01
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20 7.481060E+00 -4.745196E-01
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21 4.088170E+00 3.405478E-01
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22 2.199050E+00 2.965055E+00
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23 1.148150E+00 -3.124263E+00
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24 5.772650E-01 -7.678803E-01
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25 1.976350E-01 4.549504E+00
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26 1.089860E-01 -3.555516E+00
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27 5.321600E-02 -7.601738E-01
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28 2.557100E-02 1.387333E+00
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S 28
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1 1.497690E+08 -1.171395E-06
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2 2.672250E+07 -2.828050E-06
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3 5.959000E+06 -8.033704E-06
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4 1.593610E+06 -1.894135E-05
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5 4.934640E+05 -4.237323E-05
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6 1.717900E+05 -8.991028E-05
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7 6.562090E+04 -1.874489E-04
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8 2.696560E+04 -3.920043E-04
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9 1.173530E+04 -8.294306E-04
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10 5.343430E+03 -1.802024E-03
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11 2.522500E+03 -3.921863E-03
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12 1.226430E+03 -8.517307E-03
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13 6.112690E+02 -1.752690E-02
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14 3.113080E+02 -3.380397E-02
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15 1.616240E+02 -5.606095E-02
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16 8.537670E+01 -7.105126E-02
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17 4.579110E+01 -3.324306E-02
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18 2.486770E+01 1.098520E-01
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19 1.362020E+01 4.989928E-01
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20 7.481060E+00 1.180867E+00
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21 4.088170E+00 -2.682314E+00
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22 2.199050E+00 -1.995422E+00
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23 1.148150E+00 8.024293E+00
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24 5.772650E-01 -7.388690E+00
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25 1.976350E-01 3.656810E+00
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26 1.089860E-01 5.149325E-01
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27 5.321600E-02 -3.554667E+00
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28 2.557100E-02 1.997451E+00
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S 1
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1 6.622400E+00 1.000000E+00
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S 1
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1 2.214000E+00 1.000000E+00
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S 1
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1 2.557100E-02 1.000000E+00
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S 1
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1 0.0122900 1.0000000
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P 20
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1 8.694730E+04 2.100000E-05
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2 2.125400E+04 6.500000E-05
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3 6.741140E+03 2.530000E-04
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4 2.557160E+03 8.630000E-04
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5 1.093510E+03 2.880000E-03
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6 5.061610E+02 8.871000E-03
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7 2.471390E+02 2.510200E-02
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8 1.254150E+02 6.332100E-02
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9 6.565120E+01 1.358630E-01
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10 3.530790E+01 2.327030E-01
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11 1.942600E+01 3.046360E-01
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12 1.084380E+01 2.687880E-01
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13 6.043590E+00 1.273450E-01
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14 3.302450E+00 2.283300E-02
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15 1.763890E+00 -1.141000E-03
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16 9.213860E-01 -2.029000E-03
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17 4.603730E-01 -8.150000E-04
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18 1.837720E-01 -5.400000E-05
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19 7.583300E-02 -2.000000E-06
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20 3.109900E-02 -1.000000E-06
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P 20
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1 8.694730E+04 -7.000000E-06
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2 2.125400E+04 -2.300000E-05
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3 6.741140E+03 -8.900000E-05
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4 2.557160E+03 -3.050000E-04
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5 1.093510E+03 -1.021000E-03
|
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6 5.061610E+02 -3.160000E-03
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7 2.471390E+02 -9.040000E-03
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8 1.254150E+02 -2.325300E-02
|
|
9 6.565120E+01 -5.143700E-02
|
|
10 3.530790E+01 -9.133900E-02
|
|
11 1.942600E+01 -1.258840E-01
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12 1.084380E+01 -1.069500E-01
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13 6.043590E+00 4.101900E-02
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14 3.302450E+00 2.708820E-01
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15 1.763890E+00 4.012450E-01
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16 9.213860E-01 3.176300E-01
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17 4.603730E-01 1.157220E-01
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18 1.837720E-01 1.016500E-02
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19 7.583300E-02 -1.700000E-04
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20 3.109900E-02 2.000000E-04
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P 20
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1 8.694730E+04 1.000000E-06
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2 2.125400E+04 5.000000E-06
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3 6.741140E+03 1.800000E-05
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4 2.557160E+03 6.200000E-05
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5 1.093510E+03 2.060000E-04
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6 5.061610E+02 6.410000E-04
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7 2.471390E+02 1.823000E-03
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8 1.254150E+02 4.724000E-03
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9 6.565120E+01 1.040000E-02
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10 3.530790E+01 1.867000E-02
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11 1.942600E+01 2.558200E-02
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12 1.084380E+01 2.223100E-02
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13 6.043590E+00 -1.184000E-02
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14 3.302450E+00 -6.396100E-02
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15 1.763890E+00 -1.027460E-01
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16 9.213860E-01 -8.752100E-02
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17 4.603730E-01 1.970400E-02
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18 1.837720E-01 3.183820E-01
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19 7.583300E-02 5.417010E-01
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20 3.109900E-02 2.560760E-01
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P 20
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|
1 8.694730E+04 2.000000E-06
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2 2.125400E+04 8.000000E-06
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3 6.741140E+03 3.000000E-05
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4 2.557160E+03 1.010000E-04
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5 1.093510E+03 3.450000E-04
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6 5.061610E+02 1.044000E-03
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7 2.471390E+02 3.062000E-03
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8 1.254150E+02 7.685000E-03
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9 6.565120E+01 1.753200E-02
|
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10 3.530790E+01 3.016100E-02
|
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11 1.942600E+01 4.422700E-02
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12 1.084380E+01 3.394600E-02
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13 6.043590E+00 -1.352500E-02
|
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14 3.302450E+00 -1.194880E-01
|
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15 1.763890E+00 -1.621650E-01
|
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16 9.213860E-01 -1.665290E-01
|
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17 4.603730E-01 1.323570E-01
|
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18 1.837720E-01 6.424150E-01
|
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19 7.583300E-02 3.670330E-01
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20 3.109900E-02 1.163200E-02
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P 20
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|
1 8.694730E+04 5.000000E-06
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2 2.125400E+04 1.600000E-05
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3 6.741140E+03 6.400000E-05
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4 2.557160E+03 2.050000E-04
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5 1.093510E+03 7.420000E-04
|
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6 5.061610E+02 2.112000E-03
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7 2.471390E+02 6.608000E-03
|
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8 1.254150E+02 1.552500E-02
|
|
9 6.565120E+01 3.812900E-02
|
|
10 3.530790E+01 5.988300E-02
|
|
11 1.942600E+01 1.016430E-01
|
|
12 1.084380E+01 6.563800E-02
|
|
13 6.043590E+00 -8.619000E-03
|
|
14 3.302450E+00 -3.943080E-01
|
|
15 1.763890E+00 -4.130690E-01
|
|
16 9.213860E-01 8.383000E-03
|
|
17 4.603730E-01 1.195480E+00
|
|
18 1.837720E-01 -8.571000E-02
|
|
19 7.583300E-02 -7.319400E-01
|
|
20 3.109900E-02 -9.115000E-03
|
|
P 20
|
|
1 8.694730E+04 7.000000E-06
|
|
2 2.125400E+04 2.200000E-05
|
|
3 6.741140E+03 7.500000E-05
|
|
4 2.557160E+03 2.990000E-04
|
|
5 1.093510E+03 8.360000E-04
|
|
6 5.061610E+02 3.150000E-03
|
|
7 2.471390E+02 7.347000E-03
|
|
8 1.254150E+02 2.347700E-02
|
|
9 6.565120E+01 4.108700E-02
|
|
10 3.530790E+01 9.755200E-02
|
|
11 1.942600E+01 9.084200E-02
|
|
12 1.084380E+01 2.145040E-01
|
|
13 6.043590E+00 -2.163130E-01
|
|
14 3.302450E+00 -6.998590E-01
|
|
15 1.763890E+00 -5.724700E-01
|
|
16 9.213860E-01 2.128303E+00
|
|
17 4.603730E-01 -6.883840E-01
|
|
18 1.837720E-01 -1.235466E+00
|
|
19 7.583300E-02 1.097960E+00
|
|
20 3.109900E-02 2.099000E-02
|
|
P 20
|
|
1 8.694730E+04 9.000000E-06
|
|
2 2.125400E+04 2.900000E-05
|
|
3 6.741140E+03 1.090000E-04
|
|
4 2.557160E+03 3.970000E-04
|
|
5 1.093510E+03 1.230000E-03
|
|
6 5.061610E+02 4.171000E-03
|
|
7 2.471390E+02 1.095300E-02
|
|
8 1.254150E+02 3.129800E-02
|
|
9 6.565120E+01 6.292500E-02
|
|
10 3.530790E+01 1.287670E-01
|
|
11 1.942600E+01 1.531790E-01
|
|
12 1.084380E+01 3.717700E-01
|
|
13 6.043590E+00 -8.112890E-01
|
|
14 3.302450E+00 -1.554388E+00
|
|
15 1.763890E+00 2.844491E+00
|
|
16 9.213860E-01 -3.331810E-01
|
|
17 4.603730E-01 -2.070494E+00
|
|
18 1.837720E-01 2.197026E+00
|
|
19 7.583300E-02 -1.047747E+00
|
|
20 3.109900E-02 -7.557600E-02
|
|
P 1
|
|
1 1.001280E+01 1.000000E+00
|
|
P 1
|
|
1 3.186900E+00 1.000000E+00
|
|
P 1
|
|
1 3.109900E-02 1.000000E+00
|
|
P 1
|
|
1 0.0127500 1.0000000
|
|
D 12
|
|
1 5.184160E+02 1.600000E-04
|
|
2 1.528190E+02 1.455000E-03
|
|
3 5.858690E+01 8.031000E-03
|
|
4 2.545640E+01 2.971400E-02
|
|
5 1.178680E+01 8.223200E-02
|
|
6 5.718610E+00 1.721170E-01
|
|
7 2.824170E+00 2.605020E-01
|
|
8 1.379850E+00 2.998410E-01
|
|
9 6.561600E-01 2.711060E-01
|
|
10 2.996090E-01 1.810280E-01
|
|
11 1.293610E-01 7.104300E-02
|
|
12 5.115500E-02 7.823000E-03
|
|
D 12
|
|
1 5.184160E+02 -1.770000E-04
|
|
2 1.528190E+02 -1.610000E-03
|
|
3 5.858690E+01 -8.916000E-03
|
|
4 2.545640E+01 -3.317100E-02
|
|
5 1.178680E+01 -9.400200E-02
|
|
6 5.718610E+00 -1.993290E-01
|
|
7 2.824170E+00 -2.718150E-01
|
|
8 1.379850E+00 -1.664290E-01
|
|
9 6.561600E-01 1.583620E-01
|
|
10 2.996090E-01 4.350360E-01
|
|
11 1.293610E-01 3.719440E-01
|
|
12 5.115500E-02 7.954900E-02
|
|
D 12
|
|
1 5.184160E+02 -2.540000E-04
|
|
2 1.528190E+02 -2.339000E-03
|
|
3 5.858690E+01 -1.299300E-02
|
|
4 2.545640E+01 -4.910900E-02
|
|
5 1.178680E+01 -1.441260E-01
|
|
6 5.718610E+00 -3.047430E-01
|
|
7 2.824170E+00 -2.717250E-01
|
|
8 1.379850E+00 2.521590E-01
|
|
9 6.561600E-01 6.338040E-01
|
|
10 2.996090E-01 1.322800E-02
|
|
11 1.293610E-01 -6.003050E-01
|
|
12 5.115500E-02 -1.874510E-01
|
|
D 12
|
|
1 5.184160E+02 -3.410000E-04
|
|
2 1.528190E+02 -3.247000E-03
|
|
3 5.858690E+01 -1.768300E-02
|
|
4 2.545640E+01 -6.901000E-02
|
|
5 1.178680E+01 -2.130540E-01
|
|
6 5.718610E+00 -4.729490E-01
|
|
7 2.824170E+00 8.417800E-02
|
|
8 1.379850E+00 1.019310E+00
|
|
9 6.561600E-01 -3.538990E-01
|
|
10 2.996090E-01 -8.589280E-01
|
|
11 1.293610E-01 5.806560E-01
|
|
12 5.115500E-02 2.904510E-01
|
|
D 12
|
|
1 5.184160E+02 -4.710000E-04
|
|
2 1.528190E+02 -4.007000E-03
|
|
3 5.858690E+01 -2.411700E-02
|
|
4 2.545640E+01 -8.928600E-02
|
|
5 1.178680E+01 -3.436340E-01
|
|
6 5.718610E+00 -5.125270E-01
|
|
7 2.824170E+00 1.246333E+00
|
|
8 1.379850E+00 -2.830500E-02
|
|
9 6.561600E-01 -1.483245E+00
|
|
10 2.996090E-01 1.390922E+00
|
|
11 1.293610E-01 -1.698910E-01
|
|
12 5.115500E-02 -5.211150E-01
|
|
D 1
|
|
1 7.098200E+00 1.000000E+00
|
|
D 1
|
|
1 4.277200E+00 1.000000E+00
|
|
D 1
|
|
1 5.115500E-02 1.000000E+00
|
|
D 1
|
|
1 0.0202300 1.0000000
|
|
F 1
|
|
1 1.104710E+01 1.000000E+00
|
|
F 1
|
|
1 4.854100E+00 1.000000E+00
|
|
F 1
|
|
1 2.132900E+00 1.000000E+00
|
|
F 1
|
|
1 9.372000E-01 1.000000E+00
|
|
F 1
|
|
1 3.141000E-01 1.000000E+00
|
|
F 1
|
|
1 0.1052700 1.0000000
|
|
G 1
|
|
1 7.547500E+00 1.000000E+00
|
|
G 1
|
|
1 3.673700E+00 1.000000E+00
|
|
G 1
|
|
1 1.788100E+00 1.000000E+00
|
|
G 1
|
|
1 6.564000E-01 1.000000E+00
|
|
G 1
|
|
1 0.2409600 1.0000000
|
|
H 1
|
|
1 6.926300E+00 1.000000E+00
|
|
H 1
|
|
1 3.252700E+00 1.000000E+00
|
|
H 1
|
|
1 1.296400E+00 1.000000E+00
|
|
H 1
|
|
1 0.5166900 1.0000000
|
|
I 1
|
|
1 7.056900E+00 1.000000E+00
|
|
I 1
|
|
1 1.3776500 1.0000000
|
|
$END |