TITL cfc1s in P1
CELL 1.54178   5.4215   5.0420  21.6621  90.000  95.886  90.000
ZERR    2.00   0.0006   0.0006   0.0028   0.000   0.008   0.000
LATT -1
SFAC C H O
UNIT 34 28 2
TEMP -173.150
SIZE 0.022 0.042 0.255
 
L.S. 4
BOND
FMAP 2
PLAN 20
LIST 4
WGHT    0.100000
FVAR       0.39333
O1    3   0.62345   0.21397   0.58818  11.00000   0.02696   0.05250 =
       0.05168   0.00286   0.00198   0.00258
O2    3   0.29777  -0.07248   0.45772  11.00000   0.03834   0.01726 =
       0.05433  -0.00307   0.00212   0.01039
O3    3   0.11667   0.44005   0.08899  11.00000   0.02717   0.04046 =
       0.04143  -0.00052   0.00431  -0.00234
O4    3   0.78805   0.72845   0.95781  11.00000   0.04545   0.01761 =
       0.05988   0.00197  -0.00098  -0.00811
C5    1   0.38901   0.55461   0.62648  11.00000   0.00850   0.04527 =
       0.05150  -0.00075   0.01246  -0.00920
C6    1  -0.12610   0.09178   0.12701  11.00000   0.01902   0.04160 =
       0.04028  -0.00138   0.00537   0.00645
O7    3  -0.25032   0.33791   0.03730  11.00000   0.03946   0.02941 =
       0.05571   0.00483  -0.00166  -0.00790
C8    1   0.53517   0.79796   0.72091  11.00000   0.01897   0.02196 =
       0.07866   0.00264   0.00891   0.00259
AFIX  43
H8A   2   0.65360   0.82413   0.75584  11.00000  -1.20000
AFIX   0
C9    1  -0.32099  -0.06006   0.12108  11.00000   0.03801   0.02965 =
       0.04308  -0.00127   0.00495  -0.00290
AFIX  43
H9A   2  -0.44133  -0.03580   0.08646  11.00000  -1.20000
AFIX   0
O10   3   0.25266   0.32200   0.53654  11.00000   0.04473   0.03561 =
       0.04435   0.00262  -0.00215   0.00476
C11   1   0.43094   0.34874   0.58106  11.00000   0.01608   0.03494 =
       0.03074   0.00431   0.00276  -0.01178
C12   1   0.99437   0.85129   0.96651  11.00000   0.05162   0.02330 =
       0.03139  -0.00774   0.00953  -0.00486
O13   3   0.66199  -0.16524   0.51047  11.00000   0.03134   0.03544 =
       0.04773  -0.00523  -0.00132   0.00066
C14   1   0.88391   1.30036   0.82692  11.00000   0.03916   0.03129 =
       0.03894   0.00239  -0.00170   0.00118
AFIX  43
H14A  2   0.75843   1.32769   0.79358  11.00000  -1.20000
AFIX   0
C15   1   0.33598   0.94617   0.71441  11.00000   0.03223   0.04393 =
       0.05558   0.00224   0.00884  -0.01761
AFIX  43
H15A  2   0.32166   1.08472   0.74355  11.00000  -1.20000
AFIX   0
C16   1  -0.18605  -0.30372   0.21326  11.00000   0.03275   0.04778 =
       0.04598  -0.00646   0.01065  -0.01416
AFIX  43
H16A  2  -0.21091  -0.43781   0.24281  11.00000  -1.20000
AFIX   0
C17   1   0.60427  -0.80491   0.33281  11.00000   0.04529   0.01347 =
       0.03993  -0.00499   0.01563   0.01338
AFIX  43
H17A  2   0.63517  -0.92947   0.30161  11.00000  -1.20000
AFIX   0
O18   3   1.15751   0.82430   1.01061  11.00000   0.03908   0.04026 =
       0.03166   0.00032  -0.00579   0.00115
C19   1   1.08750   1.45142   0.83191  11.00000   0.05606   0.01790 =
       0.04149   0.00732   0.00786   0.01498
AFIX  43
H19A  2   1.10895   1.58245   0.80140  11.00000  -1.20000
AFIX   0
C20   1   0.85596   1.10481   0.87016  11.00000   0.04356   0.00783 =
       0.04171  -0.00395  -0.00516  -0.00579
AFIX  43
H20A  2   0.71582   0.99102   0.86443  11.00000  -1.20000
AFIX   0
C21   1   0.57773   0.60071   0.67729  11.00000   0.02643   0.03593 =
       0.05484   0.00679   0.00667  -0.01829
AFIX  43
H21A  2   0.72689   0.50048   0.68119  11.00000  -1.20000
AFIX   0
C22   1   0.17690   0.71969   0.62177  11.00000   0.02934   0.01955 =
       0.05579   0.00527   0.00833  -0.00398
AFIX  43
H22A  2   0.05712   0.69766   0.58695  11.00000  -1.20000
AFIX   0
C23   1   0.35959  -0.45739   0.37024  11.00000   0.04210   0.01869 =
       0.03848   0.00435  -0.00029   0.01696
AFIX  43
H23A  2   0.21789  -0.34552   0.36563  11.00000  -1.20000
AFIX   0
C24   1   0.53119  -0.42160   0.41876  11.00000   0.06099  -0.00037 =
       0.03059   0.00349   0.00442   0.00689
C25   1   0.74671  -0.57105   0.42529  11.00000   0.03357   0.03761 =
       0.04332  -0.00566  -0.00311   0.00661
AFIX  43
H25A  2   0.87527  -0.53896   0.45763  11.00000  -1.20000
AFIX   0
C26   1   1.01717   1.07129   0.91896  11.00000   0.03602   0.01171 =
       0.03529  -0.00582   0.00465  -0.00371
C27   1  -0.35892  -0.26374   0.16559  11.00000   0.03423   0.00092 =
       0.07916   0.00195   0.00549   0.00338
AFIX  43
H27A  2  -0.50518  -0.36871   0.16117  11.00000  -1.20000
AFIX   0
C28   1   0.51169  -0.20763   0.46682  11.00000   0.04801   0.00678 =
       0.05083   0.00185   0.00162   0.01251
C29   1   0.13459   0.91086   0.66498  11.00000   0.01460   0.00901 =
       0.08316   0.00105   0.00932   0.00222
AFIX  43
H29A  2  -0.01407   1.01173   0.66275  11.00000  -1.20000
AFIX   0
C30   1   0.07416   0.04355   0.17657  11.00000   0.01596   0.04988 =
       0.05011   0.00133   0.01068   0.00182
AFIX  43
H30A  2   0.22497   0.14051   0.17836  11.00000  -1.20000
AFIX   0
C31   1   0.03732  -0.14706   0.22063  11.00000   0.04863   0.03790 =
       0.04821  -0.00109   0.00568  -0.00058
AFIX  43
H31A  2   0.15733  -0.17423   0.25518  11.00000  -1.20000
AFIX   0
C32   1  -0.07999   0.29113   0.08060  11.00000   0.01627   0.02614 =
       0.04602  -0.00106   0.00034   0.00459
C33   1   0.76376  -0.77275   0.38126  11.00000   0.05051   0.03813 =
       0.03722   0.00604   0.00224  -0.00128
AFIX  43
H33A  2   0.89946  -0.89243   0.38721  11.00000  -1.20000
AFIX   0
C34   1   1.26769   1.41724   0.88159  11.00000   0.04202   0.06186 =
       0.02908  -0.00404   0.01115  -0.01263
AFIX  43
H34A  2   1.40899   1.52976   0.88487  11.00000  -1.20000
AFIX   0
C35   1   1.24963   1.23172   0.92500  11.00000   0.02988   0.03044 =
       0.04879   0.00355  -0.00010  -0.00102
AFIX  43
H35A  2   1.37734   1.20370   0.95778  11.00000  -1.20000
AFIX   0
C36   1   0.38504  -0.65291   0.32710  11.00000   0.06020   0.04931 =
       0.01722  -0.00068  -0.00551  -0.01784
AFIX  43
H36A  2   0.25822  -0.68465   0.29431  11.00000  -1.20000
AFIX   0

HKLF 4


END 

