       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -114.43192614      3.34125415      0.00000000   0.00000   0.00000   0.00000
       2   -114.41053475      3.92331383      0.00000004   0.00000   0.00000  -0.00088
       3   -114.39885445      4.24113491      0.00000000  -0.00000   0.00000  -0.00000
       4   -114.27926662      7.49511958      0.00000000  -0.00000   0.00000   0.00000
       5   -114.26311475      7.93461209      0.00000000   0.00000  -0.00000   0.00000
       6   -114.26115827      7.98784791      0.10048800  -0.00000   0.00000   1.01488
       7   -114.23545182      8.68732031      0.00000000  -0.00000   0.00000   0.00000
       8   -114.22993229      8.83750667      0.00148189   0.01385   0.11635   0.00000
       9   -114.22276183      9.03261499      0.00171129   0.12377  -0.01390   0.00000
      10   -114.20424336      9.53650263      0.00000000   0.00000   0.00000  -0.00000
      11   -114.20235213      9.58796291      0.00000000   0.00000  -0.00000   0.00000
      12   -114.18660197     10.01652481      0.03607540  -0.00000  -0.00000   0.54302
      13   -114.17489121     10.33517463      0.00000022  -0.00000  -0.00000   0.00132
      14   -114.15042815     11.00081453      0.63416070   2.16197  -0.21361  -0.00000
      15   -114.13268676     11.48355762      0.00000000  -0.00000  -0.00000   0.00000
      16   -114.12467189     11.70164237      0.02129926  -0.03154  -0.38475   0.00000
      17   -114.09196001     12.59173255      0.00000000  -0.00000  -0.00000   0.00000
      18   -114.08804133     12.69835973      0.00000000  -0.00000  -0.00000  -0.00000
      19   -114.08206852     12.86087998      0.00000000  -0.00000   0.00000  -0.00000
      20   -114.07484340     13.05747541      0.00000000  -0.00000  -0.00000  -0.00000
      21   -114.07128388     13.15432998      0.00000000   0.00000   0.00000  -0.00008
      22   -114.06790751     13.24620113      0.00000000   0.00000   0.00000   0.00000
      23   -114.06262517     13.38993348      0.00000000  -0.00000   0.00000   0.00000
      24   -114.06027188     13.45396658      0.00000013   0.00000  -0.00000  -0.00089
      25   -114.05870431     13.49662018      0.14872823   0.94527  -0.09314  -0.00001
      26   -114.05629643     13.56213855      0.00000000  -0.00000  -0.00000  -0.00000
      27   -114.05071496     13.71401020      0.03856295   0.04769   0.47744   0.00000
      28   -114.04335967     13.91414764      0.26885137  -0.00001   0.00000  -1.25776
      29   -114.03531200     14.13312486      0.00000000   0.00000   0.00000  -0.00000
      30   -114.02426748     14.43364631      0.24902037  -0.00000   0.00000  -1.18850
      31   -114.02092192     14.52467904      0.00000000   0.00000   0.00000  -0.00000
      32   -114.01541095     14.67463243      0.09406108   0.00000   0.00000  -0.72442
      33   -114.01307199     14.73827540      0.00000000   0.00000   0.00000  -0.00000
      34   -113.99563298     15.21279086      0.37476398  -1.41392   0.13325  -0.00000
      35   -113.99486796     15.23360713      0.24842926   0.10499   1.15072  -0.00000
      36   -113.97221780     15.84991807      0.06726653  -0.58651   0.05894   0.00000
      37   -113.96834193     15.95538060      0.00000000  -0.00000   0.00000  -0.00000
      38   -113.95510143     16.31565451      0.00000000   0.00000   0.00000   0.00000
      39   -113.94317904     16.64006282      0.12249513   0.00000   0.00000   0.77634
      40   -113.92001920     17.27024199      0.00000000   0.00000  -0.00000  -0.00000
      41   -113.91317877     17.45637009      0.00334246  -0.12437   0.01445  -0.00000
      42   -113.90871752     17.57776058      0.00000000   0.00000  -0.00000  -0.00000
      43   -113.88951725     18.10019991      0.35610269   0.12532   1.26296  -0.00000
      44   -113.88076685     18.33829851      0.00000000  -0.00000  -0.00000   0.00000
      45   -113.86688139     18.71612174      0.34477372   0.12235   1.22198  -0.00000
      46   -113.86550830     18.75348353      0.00000000  -0.00000  -0.00000   0.00000
      47   -113.85652212     18.99799744      0.00000000   0.00000  -0.00000   0.00000
      48   -113.85069791     19.15647429      0.00000000   0.00000   0.00000   0.00000
      49   -113.84340386     19.35494545      0.03909963  -0.40461   0.04107  -0.00000
      50   -113.84282935     19.37057775      0.00000000  -0.00000  -0.00000   0.00000
      51   -113.83549964     19.57001928      0.03653205   0.00000  -0.00000   0.39094
      52   -113.83269480     19.64633900      0.00000002   0.00000   0.00000  -0.00027
      53   -113.81849066     20.03283350      0.00000000  -0.00000   0.00000   0.00000
      54   -113.80920518     20.28549144      0.03405877   0.36901  -0.03601  -0.00000
      55   -113.79247002     20.74085517      0.28834841   1.06164  -0.10566  -0.00001
      56   -113.78737652     20.87944917      0.36804238   0.00000  -0.00000   1.20133
      57   -113.71407500     22.87398352      0.00000000   0.00000  -0.00000  -0.00000
      58   -113.70918031     23.00716810      0.00000000  -0.00000   0.00000  -0.00000
      59   -113.67859424     23.83941499      0.00022278   0.00277   0.02752   0.00000
      60   -113.66487589     24.21269139      0.00217613   0.08529  -0.00913   0.00000
      61   -113.63517749     25.02078482      0.00000000   0.00000  -0.00000  -0.00000
      62   -113.58109240     26.49244005      0.01666397  -0.02271  -0.22580   0.00000
      63   -113.43747511     30.40026657      0.00000000  -0.00000   0.00000  -0.00000
      64   -113.43341510     30.51073939      0.00080679  -0.04630   0.00464  -0.00000
      65   -113.39876546     31.45355627      0.00000000  -0.00000  -0.00000   0.00000
      66   -113.39171234     31.64547169      0.00000000  -0.00000   0.00000   0.00000
      67   -113.38089392     31.93984080      0.00024550  -0.00000   0.00000  -0.02509
      68   -113.33679197     33.13985480      0.05243028  -0.35812   0.03575   0.00000
      69   -113.25408490     35.39031426      0.00000000   0.00000   0.00000   0.00000
      70   -113.24056700     35.75813641      0.00119225  -0.00498  -0.05201  -0.00000
      71   -113.21453664     36.46642243      0.00000000   0.00000   0.00000   0.00000
      72   -113.20716438     36.66702151      0.00225941  -0.07067   0.00710  -0.00000
      73   -104.05260486    285.76258620      0.00000000   0.00000  -0.00000  -0.00000
      74   -104.02591322    286.48886557      0.06708201   0.01362   0.13779  -0.00000
      75   -103.86028335    290.99565447      0.00000000   0.00000  -0.00000   0.00000
      76   -103.83624024    291.64986740      0.01272213  -0.05948   0.00581  -0.00000
      77   -103.81303828    292.28119273      0.00000000  -0.00000   0.00000  -0.00000
      78   -103.79095804    292.88199622      0.05440230   0.00000   0.00000  -0.12332
      79   -103.73219778    294.48086285      0.00000000  -0.00000   0.00000  -0.00000
      80   -103.72907489    294.56583662      0.00185177  -0.02257   0.00225  -0.00000
      81   -103.64720225    296.79359126      0.00000000  -0.00000  -0.00000  -0.00000
      82   -103.62705786    297.34172005      0.04956884  -0.01150  -0.11626  -0.00000
      83   -103.58567997    298.46761232      0.00000000   0.00000  -0.00000   0.00000
      84   -103.58428320    298.50561847      0.00128786  -0.01872   0.00172  -0.00000
      85    -95.04546329    530.84690835      0.00000000   0.00000   0.00000  -0.00000
      86    -95.03079374    531.24606679      0.04879212  -0.00855  -0.08629   0.00000
      87    -94.79950962    537.53930752      0.00000000   0.00000   0.00000  -0.00000
      88    -94.79875484    537.55984528      0.00171470   0.01608  -0.00156  -0.00000
      89    -94.75891131    538.64398758      0.00000000  -0.00000  -0.00000  -0.00000
      90    -94.73955965    539.17054621      0.00566388  -0.02918   0.00290   0.00000
      91    -94.59786470    543.02606579      0.00000000   0.00000   0.00000   0.00000
      92    -94.59774788    543.02924461      0.00024682  -0.00056  -0.00607   0.00000
      93    -94.56482044    543.92520027      0.00000000   0.00000   0.00000   0.00000
      94    -94.56355071    543.95974943      0.00012756  -0.00436   0.00041  -0.00000
      95    -94.03125596    558.44348971      0.00029696   0.00657  -0.00065   0.00000
      96    -94.02892456    558.50692710      0.00000000   0.00000   0.00000  -0.00000
