96
XYZ file for : pan3 alias k01rdk11  P21/n
  C       -0.31551        0.58447       -8.56219
  C       -1.25872       -0.00211       -8.54450
  C       -0.16432        1.51644       -8.21801
  C        0.80623        2.10402       -8.06480
  C        0.77524        3.30774       -7.67928
  C        0.33413       -1.76999       -5.63174
  C        0.69769       -3.14627       -5.38087
  F        2.55912        1.26592       -4.85808
  C       -0.74120        0.27379       -4.78766
  C       -1.81744       -1.80245       -4.56964
  N       -0.51470       -1.14839       -4.56086
  N       -0.12682        8.19179       -3.95791
  F        3.55693       -2.09589       -4.30366
  O        3.61855        0.47677       -4.18986
  O        3.40046       -0.99110       -4.18306
  F        4.61372        1.48685       -4.08641
  C       -4.89258       -2.19867       -3.84105
  C        3.34699        1.30745       -3.80743
  C       -0.49858        2.81878       -3.83812
  C        0.58630        6.87111       -3.52341
  C       -1.83603        2.05345       -3.59304
  N       -1.54439        0.72898       -3.62250
  C       -2.87491        0.00423       -3.53275
  F        5.42347       -1.48488       -3.28740
  N       -2.55802       -1.32487       -3.34080
  O       -1.62210       -5.13449       -3.14084
  C        4.12357       -1.66769       -3.19824
  C       -3.80535       -2.13799       -2.93886
  F        3.00036        2.22287       -2.93031
  S        3.23906       -0.20260       -2.94930
  F        1.24303       -5.31026       -2.78059
  C       -0.35137        6.64997       -2.48476
  O        1.86004       -0.44249       -2.73011
  F        3.82635       -2.29153       -2.08656
  O       -0.55591       -3.18191       -2.09292
  S       -1.07138       -4.53195       -1.92923
  F        0.17121       -6.73698       -1.68759
  O        4.14483       -0.26822       -1.80780
 Pr       -0.34261       -0.84807       -1.91643
  O        3.82239        0.47650       -1.76088
  C        0.27815       -5.20636       -1.59180
  F        1.45656        3.80615       -1.15444
  O       -1.73605       -4.73845       -0.67890
  F        1.05979       -5.10976       -0.66067
  F       -5.02326       -0.06716       -0.63070
  O        0.05784        1.28155       -0.78357
  O       -1.30258        3.19886       -0.34818
  O       -2.19841       -0.63123       -0.33968
  C        1.25786        3.35327        0.05518
  O        0.79513       -1.64729        0.05360
  S       -0.26930        2.36629        0.10470
  F       -4.04941        1.56344        0.26796
  C       -4.42963        0.35543        0.44849
  F        2.25730        2.76150        0.47928
  F        1.00470        4.45143        0.86966
  S       -3.00265       -0.70150        0.86063
  O       -3.55556       -1.97329        1.13407
  F        2.71068       -3.61444        1.20296
  F       -5.30650        0.38309        1.42550
  F        3.31978       -1.60285        1.41008
  S        0.75434       -1.95512        1.46760
  O       -0.32529        1.97367        1.48746
  C        2.44658       -2.48141        1.83038
  O       -0.08355       -3.05373        1.81320
  O       -2.39857       -0.03225        1.98743
  O        0.60822       -0.77324        2.28062
  F        3.18262        1.04617        2.52633
  C       -2.04607        4.23878        3.11994
  F        2.62255       -2.66547        3.10429
  F        4.01510        2.81700        3.36185
  C       -2.87542        5.40814        3.64068
  C        3.50307        1.64509        3.63440
 Pr       -0.68942        0.80007        3.61331
  N       -2.05295        3.03080        3.98310
  C       -3.37229        2.39287        4.05196
  O        1.11492        2.60603        3.97602
  F        4.44447        0.91683        4.22355
  O       -2.39619       -3.18702        4.51704
  C       -4.29448        0.13823        4.62740
  N       -3.11761        1.07918        4.67672
  S        2.06775        1.81464        4.74972
  F        0.55024       -3.65987        4.84365
  O       -1.03655       -1.21553        4.85813
  O        1.52798        0.46235        4.87321
  C       -5.48991        0.54784        5.41395
  C       -1.56378        3.27785        5.35222
  S       -1.65358       -2.39459        5.45648
  C       -0.22052       -3.42705        5.88810
  O        2.59682        2.41378        5.92691
  N       -1.34311        1.93856        5.94207
  C       -2.64924        1.28248        6.05212
  F       -0.63354       -4.60574        6.35434
  O       -2.28119       -2.12608        6.70930
  F        0.48463       -2.86029        6.81579
  C       -0.67157        2.04444        7.26816
  C       -0.30663        0.71143        7.84800
