  PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL PROFIL                           A Rietveld Program for the                                    Simultaneous Refinement of                                 Crystal Structures from Several                                 Single or Multi-Phase Powder                                Neutron and Synchrotron Radiation                                   Diffraction Data Sets                                   or Pattern Decomposition Thereof                                  Version 5.17 (15-Dec-94)                                Author : Jeremy Karl Cockcroft                 This version of the program has the following dimensions :                        Number of phases                3                        Number of data sets             3                        Number of data points       16000                        Background data points        200                        Excluded regions              100                        HKL reflections              6000                        Overlapping HKLs               60                        Atom types                     30                        Atom xyz coordinates          250                        TLS groups                      8                        Atoms in TLS group             15                        Atom SASH shells                4                        Atom SASH shell coefficients   25                        Chemical restraint functions  300                        Rigid-bond restraints          80                        Bonded atoms in BONDLA         12                        Independant parameters        210                        Variable parameters           400                        Codeword arrays              3172Refinement listing started on the 28-MAY-96 at 20:40:13Data from preprofile program (PROFIL.BIN)=========================================Binary data file contains 1 diffraction pattern(s)Information on data set number 1 is as follows :SF6 at 5K on D2B in quartz tube (1cm beam + No collimation)                     Data format is powder PROFILE pointsData consists of  6001 points from   10.000 to  160.000 degrees 2-theta in steps of 0.025Data were collected with nominal wavelength   1.595000Maximum sin(theta)/lambda is   0.617434 and minimum d is   0.809803 AngstromsData type is NEUTRON     Number of background points is  19Number of excluded regions is  1Regions excluded from the refinement are :          148.000 to  160.000 degrees 2-thetaData from crystal file : PROFIL.PAR                                                                      ========================SF6 at 5K D2B (1cm beam + No collimation) Blocks 7382-7389 + 7390               Number of diffracting materials (or phases) present is 1Weighting factor for each data set is as follows:        Data set 1 has weight    1.00000Output options are :        Lineprinter file          : PROFIL.LIS - YES   (Always obtained)        New parameter file        : PROFIL.PAR - YES   (PROFIL input file)        Obs. and calc. profile    : PROFIL.FIT - YES   (XYPLOT input file)        H,K,L & structure factors : PROFIL.HKL - YES   (FOURPL input file)        H,K,L & peak intensities  : PROFIL.INT - YES        CIF publication file      : PROFIL.CIF - YES   (In preparation)        Table of coordinates, etc : PROFIL.TAB - YES        Structure plotting data   : PROFIL.XYZ - YES   (JACKAL input file)        List of all atoms in cell : PROFIL.ATM - YES        Bond length/angle data    : PROFIL.BON - YES   (BONDLA input file)        I(hkl) decomposition data : PROFIL.REF - NO    (PROFIL data file)        Direct methods data       : PROFIL.INS - YES   (SHELX input file)        Refinement parameters     : PROFIL.RES - YES   (SHELX output file)        I(hkl) decomposition data : PROFIL.SIR - NO    (SIRPOW input file)        Full correlation matrix   : PROFIL.COR - YESShift multipliers (dampening factors) are as follows:        Atomic coordinates is  1.000        Temperature factors is 1.000        Scale factor, etc. is  1.000        Lattice constants is   1.000Number of cycles of refinement is  3Parameters (wavelength, absorption, scattering factors) applied to data set number 1------------------------------------------------------------------------------------Wavelength for data set number 1 is  1.5950000Wavelength is a fixed parameterObs(2-Theta) = Calc(2-Theta) +  0.15856 degrees2-theta zero refinement codeword is       11.000Monochromator angle (2theta) for L-P factor is not requiredL-P factor as a function of 2-thetaAngle           5    15    25    35    45    55    65    75    85    95   105   115   125   135   145   155   165   175Lorentz     263.04 29.60 10.93  5.80  3.70  2.64  2.05  1.70  1.49  1.36  1.30  1.31  1.38  1.53  1.83  2.42  3.90 11.48Polarization  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00Calculated intensities are not corrected for absorption for data set number 1Number of atomic scattering factors for data set number 1 is  2Atom    Name     Mass (amu)     Number        b(fm)       o[coh]      o[inc]      o[abs]      o[tot](barns)  1     S         32.064          16         2.84700      1.0186      0.0070      0.4135      1.4391  2     F         18.998           9         5.65400      4.0172      0.0010      0.0089      4.0270Crystallographic information on diffracting material (or phase) 1-----------------------------------------------------------------Lattice centrings read in are C and CNumber of symmetry operators read in is   2Information deduced from symmetry information is as follows :Crystal lattice is C-face centredOrigin is centrosymmetricNumber of symmetry operators is  2Number of equivalent x, y, z positions in unit cell is   8  1        x,            y,            z                1                      2        x,           -y,            z                m     (x,0,z)        Symmetry operators imply monoclinic space groupSymmetry constraints on lattice parameters :               alpha = gamma = 90Space group deduced from symmetry operators is C 1 2/m 1                     Short space group symbol is C2/m                          Space group number  12Space group is centrosymmetricUnit cell parameters (Angstroms and degrees)      a         b         c        alpha      beta       gamma       volume  13.80091   8.14002   4.74933    90.0000    95.5899    90.0000     531.00067Reciprocal space lattice parameters      a*        b*        c*       alpha*     beta*      gamma*      volume* 0.0728052 0.1228498 0.2115622    90.0000    84.4101    90.0000    0.001883237Metric tensor for reciprocal space (1/d**2 = h.h.A + k.k.B + l.l.C + k.l.D + l.h.E + h.k.F)         a*.a*           b*.b*           c*.c*      b*.c*.cos(al*)  c*.a*.cos(be*)  a*.b*.cos(ga*)      0.00530060      0.01509207      0.04475858      0.00000000      0.00150035      0.00000000Metric tensor for real space (d**2 = x.x.A + y.y.B + z.z.C + y.z.D + z.x.E + x.y.F)          a.a             b.b             c.c         b.c.cos(al)     c.a.cos(be)     a.b.cos(ga)       190.46512        66.25993        22.55610         0.00000        -6.38458         0.00000Matrix for conversion of real-space cell coordinates to Cartesian    (X)   (  13.80091   0.00000  -0.46262 )   (x/a)    (Y) = (   0.00000   8.14002   0.00000 ) * (y/b)    (Z)   (   0.00000   0.00000   4.72674 )   (z/c)Matrix for conversion of real-space Cartesian to cell coordinates  (x/a)   (  0.072459  0.000000  0.007092 )   (X)  (y/b) = (  0.000000  0.122850  0.000000 ) * (Y)  (z/c)   (  0.000000  0.000000  0.211562 )   (Z)Matrix for conversion of reciprocal-space cell coordinates to Cartesian    (H)   (  0.072805  0.000000  0.000000 )   (h/a*)    (K) = (  0.000000  0.122850  0.000000 ) * (k/b*)    (L)   (  0.020608  0.000000  0.210556 )   (l/c*)Matrix for conversion of reciprocal-space Cartesian to reciprocal-space cell coordinates (h/a*)   (  13.73528   0.00000   0.00000 )   (H) (k/b*) = (   0.00000   8.14002   0.00000 ) * (K) (l/c*)   (  -1.34431   0.00000   4.74933 )   (L)Atom   Type       x         y         z       B(iso)    NumberS(1)    S      0.00000   0.00000   0.00000    0.4187    2.0000S(2)    S      0.66763   0.00000   0.58144    0.4187    4.0000F(1)    F      0.06870   0.00000   0.28182    0.4657    4.0000F(2)    F      0.74708   0.00000   0.36750    0.4657    4.0000F(3)    F      0.59032   0.00000   0.79945    0.4657    4.0000F(4)    F      0.06472  -0.13505  -0.12041    0.4657    8.0000F(5)    F      0.72546  -0.13478   0.75854    0.4657    8.0000F(6)    F      0.60960   0.13538   0.41035    0.4657    8.0000Atom site-symmetries and fractional occupation numberS(1)     2 x  .2/m.           1.000                S(2)     4 x  .m.             1.000                F(1)     4 x  .m.             1.000                F(2)     4 x  .m.             1.000                F(3)     4 x  .m.             1.000                F(4)     8 x   1              1.000                F(5)     8 x   1              1.000                F(6)     8 x   1              1.000                Number of shells of atoms described by spherical harmonics is 0Molecular weight per unit cell is    876.312Calculated density in g/cm3 is   2.740Instrumental parameters for diffracting material (or phase) 1 in data set 1---------------------------------------------------------------------------Scale factor is  0.29313190E-01Resolution function is given by : Fw**2 = U tan(theta)**2 + V tan(theta) + WFull-width parameters U, V, & W (deg.**2)     0.105294   -0.109936    0.115065Resolution function (2-theta versus FWHM (deg.)) for phase 1 in diffraction pattern number 1     0.     5.    10.    15.    20.    25.    30.    35.    40.    45.  0.339  0.332  0.326  0.320  0.315  0.310  0.305  0.301  0.298  0.296    50.    55.    60.    65.    70.    75.    80.    85.    90.    95.  0.294  0.294  0.294  0.296  0.300  0.304  0.311  0.321  0.332  0.347   100.   105.   110.   115.   120.   125.   130.   135.   140.   145.  0.366  0.388  0.416  0.449  0.490  0.541  0.603  0.681  0.780  0.909   150.   155.   160.   165.   170.  1.082  1.327  1.697  2.314  3.552Analysis of the instrumental-resolution parameters U, V, & WResolution function is a quadratic functionPeaks best resolved at   55.133 degrees 2-thetaMinimum full-width at half-maximum is 0.294 degreesPeak-shape function is GaussianAsymmetry parameter is     1.244541Composite refinement codewords for diffracting material (or phase) 1--------------------------------------------------------------------Refinement codewords for cell metric tensor         a*.a*          b*.b*          c*.c*     b*.c*.cos(al*) c*.a*.cos(be*) a*.b*.cos(ga*)         21.000         31.000         41.000          0.000         51.000          0.000Refinement codewords for atomsAtom          x         y         z         B         N           B[1,1]    B[2,2]    B[3,3]    B[1,2]    B[2,3]    B[3,1]S(1)        0.000     0.000     0.000    61.000     0.000S(2)       71.000     0.000    81.000    61.000     0.000F(1)       91.000     0.000   101.000   111.000     0.000F(2)      121.000     0.000   131.000   111.000     0.000F(3)      141.000     0.000   151.000   111.000     0.000F(4)      161.000   171.000   181.000   111.000     0.000F(5)      191.000   201.000   211.000   111.000     0.000F(6)      221.000   231.000   241.000   111.000     0.000Refinement codewords for instrumental parameters of diffracting material (or phase) 1 in data set 1Scale factor codeword is    251.000Resolution UVW parameter codewords are    261.000   271.000   281.000Asymmetry parameter codeword is    291.000There are no distance or angle restraintsLimits for bond length and angle calculation :     Minimum bond length :  0.010     Maximum bond length :  2.000     Maximum distance    :  3.500Information concerning the total fit------------------------------------Codewords are not renumberedNumber of refinable parameters is  29Number of tied parameters is   6Number of structural parameters for substance 1 is  19Total number of structural parameters is  19Generation of h k l values for diffracting material (or phase) 1 in data set 1------------------------------------------------------------------------------Lattice C       1st symbol 1         2nd symbol 2/m       3rd symbol 1       Laue class is 2/mExtinction conditions  hkl : h + k = 2nMaximum indices are H =  18, K =  11, L =   6Number of h k l values generated for phase 1 in data set 1 is  568The first 10 reflections are :   H   K   L   Multiplicity       D       2-theta(obs)                                 1   1   0         4         7.0027       13.237                                 2   0   0         2         6.8676       13.496                                 0   0   1         2         4.7267       19.585                                -2   0   1         2         4.0839       22.681                                 0   2   0         2         4.0700       22.758                                -1   1   1         4         4.0112       23.094                                 3   1   0         4         3.9905       23.215                                 1   1   1         4         3.8305       24.192                                 2   0   1         2         3.7278       24.865                                 2   2   0         4         3.5013       26.490The last reflection is :        14   4   2         4         0.8049      164.584Friedel's law is assumed and only F(hkl) is calculatedTotal number of reflections generated for data set 1 is  568Summations for data set 1 after  0 cycle(s) of refinement---------------------------------------------------------Number of contributing observations :  3560Number of contributing reflections :    525Degrees of freedom (N - P + C) :       3531Sum of Wi [Yi(obs)-Yi(calc)]**2 :          20214.Sum of Wi [Yi(obs)]**2 :                 1188554.Rietveld R-factors for data set 1 after  0 cycle(s) of refinement-----------------------------------------------------------------R-factor definitions : Rwp  = sqrt(Sigma[w{Y(obs)-Y(calc)}**2] / Sigma[w{Y(obs)}**2]) * 100%                       Rexp = sqrt([N - P + C] / Sigma[w{Y(obs)}**2]) * 100%                       RI   = (Sigma[Mod{I(obs)-I(calc)}] / Sigma[I(obs)]) * 100%N.B. (a) Y(obs) = Y(total) - Background     (b) Sigma refers only to those parts of the pattern containing Bragg peaks     (c) w = 1 / [Y(total) + background]Weighted profile R-factor (Rwp)     13.04 : Expected (Rexp)      5.45 : Chi-Sq (X**2)      5.72Rwp with w=1/Y(tot)                 13.92 : Expected             5.00 :                    7.75Total intensity R-factors for the whole patternIntensity Mod(I) R-factor (RI)       6.80 : Expected             4.88Intensity (I*I)  R-factor            5.67 : Expected             3.24Total pattern R-factors (as used by Young & Wiles program)Weighted profile R-factor (Rtot)     9.85 : Expected             4.08 : Chi-Sq (X**2)      5.83Rwp with restricted range            9.76 : Expected             3.82 :                    6.55CPU time :  1.7     Elapsed time :  2.0Refinement cycle  1===================New parameter values, shifts, and errors after cycle  1Global parameters for data set 1:                        Value          Shift          ErrorWavelength            1.59500002-theta zero          0.1585590     -0.0000010      0.0013691Parameters for diffracting material (or phase) 1:Cell parameters:              a*.a*          b*.b*          c*.c*     b*.c*.cos(al*) c*.a*.cos(be*) a*.b*.cos(ga*)Value     0.0053005973   0.0150920739   0.0447585806   0.0000000000   0.0015003410   0.0000000000Shift    -0.0000000016  -0.0000000007  -0.0000000027                 -0.0000000112                                                  Error     0.0000001920   0.0000005423   0.0000016193                  0.0000003382                                                  dS/dE    -0.0082095964  -0.0013082860  -0.0016857510                 -0.0330168642                                                               a*          b*          c*        alpha*     beta*      gamma*        V*Value    0.07280520  0.12284979  0.21156222   90.00000   84.41013   90.00000  0.001883236Error    0.00000132  0.00000221  0.00000383    0.00000    0.00124    0.00000  0.000000074               a          b          c         alpha      beta       gamma        VValue      13.800912   8.140021   4.749327   90.00000   95.58987   90.00000   531.001Error       0.000250   0.000146   0.000086    0.00000    0.00124    0.00000     0.021Atom parameters:                     x           y           z         B(iso)     NumberS(1)   Value     0.0000000   0.0000000   0.0000000   0.4190267   2.0000000       Shift                                         0.0003267                                                                             Error                                         0.0650684                                                                             dS/dE                                            0.01                                                                        S(2)   Value     0.6676270   0.0000000   0.5814358   0.4190267   4.0000000       Shift    -0.0000041              -0.0000011   0.0003267                                                                             Error     0.0005424               0.0014380   0.0650684                                                                             dS/dE       -0.01                    0.00        0.01                                                                        F(1)   Value     0.0686961   0.0000000   0.2818174   0.4656850   4.0000000       Shift     0.0000001               0.0000014  -0.0000150                                                                             Error     0.0002262               0.0006200   0.0116653                                                                             dS/dE        0.00                    0.00        0.00                                                                        F(2)   Value     0.7470744   0.0000000   0.3674964   0.4656850   4.0000000       Shift    -0.0000006               0.0000004  -0.0000150                                                                             Error     0.0002341               0.0005914   0.0116653                                                                             dS/dE        0.00                    0.00        0.00                                                                        F(3)   Value     0.5903241   0.0000000   0.7994479   0.4656850   4.0000000       Shift     0.0000011              -0.0000021  -0.0000150                                                                             Error     0.0002296               0.0006611   0.0116653                                                                             dS/dE        0.00                    0.00        0.00                                                                        F(4)   Value     0.0647216  -0.1350521  -0.1204113   0.4656850   8.0000000       Shift    -0.0000004  -0.0000001  -0.0000013  -0.0000150                                                                             Error     0.0001471   0.0002725   0.0004299   0.0116653                                                                             dS/dE        0.00        0.00        0.00        0.00                                                                        F(5)   Value     0.7254653  -0.1347785   0.7585415   0.4656850   8.0000000       Shift     0.0000003  -0.0000025   0.0000014  -0.0000150                                                                             Error     0.0001748   0.0003001   0.0004561   0.0116653                                                                             dS/dE        0.00       -0.01        0.00        0.00                                                                        F(6)   Value     0.6095994   0.1353783   0.4103500   0.4656850   8.0000000       Shift     0.0000004  -0.0000017   0.0000000  -0.0000150                                                                             Error     0.0001693   0.0002758   0.0004187   0.0116653                                                                             dS/dE        0.00       -0.01        0.00        0.00                                                                        Instrumental parameters for diffracting material 1 in data set 1:                        Value          Shift          ErrorScale factor          0.2931346E-01  0.2706712E-06  0.1209250E-03Full width U          0.1052975      0.0000035      0.0036861Full width V         -0.1099425     -0.0000065      0.0063039Full width W          0.1150675      0.0000025      0.0022601Low angle asym.       1.2446058      0.0000649      0.0952927Correlations between parameters i and j greater than +/-  75.0% are listed below 11  25   81.2%  26  27  -95.1%  26  28   82.2%  27  28  -93.5% Average shift/error ratio is     0.00Maximum shift/error value is     0.03******* Refinement converged *******Summations for data set 1 after  3 cycle(s) of refinement---------------------------------------------------------Number of contributing observations :  3560Number of contributing reflections :    525Degrees of freedom (N - P + C) :       3531Sum of Wi [Yi(obs)-Yi(calc)]**2 :          20213.Sum of Wi [Yi(obs)]**2 :                 1188554.Rietveld R-factors for data set 1 after  3 cycle(s) of refinement-----------------------------------------------------------------R-factor definitions : Rwp  = sqrt(Sigma[w{Y(obs)-Y(calc)}**2] / Sigma[w{Y(obs)}**2]) * 100%                       Rexp = sqrt([N - P + C] / Sigma[w{Y(obs)}**2]) * 100%                       RI   = (Sigma[Mod{I(obs)-I(calc)}] / Sigma[I(obs)]) * 100%N.B. (a) Y(obs) = Y(total) - Background     (b) Sigma refers only to those parts of the pattern containing Bragg peaks     (c) w = 1 / [Y(total) + background]Weighted profile R-factor (Rwp)     13.04 : Expected (Rexp)      5.45 : Chi-Sq (X**2)      5.72Rwp with w=1/Y(tot)                 13.92 : Expected             5.00 :                    7.75Total intensity R-factors for the whole patternIntensity Mod(I) R-factor (RI)       6.80 : Expected             4.88Intensity (I*I)  R-factor            5.67 : Expected             3.24Total pattern R-factors (as used by Young & Wiles program)Weighted profile R-factor (Rtot)     9.85 : Expected             4.08 : Chi-Sq (X**2)      5.83Rwp with restricted range            9.76 : Expected             3.82 :                    6.55CPU time :  3.3     Elapsed time :  4.5List of bond lengths and angles for  0.01 < d <  2.00 A for substance 1-----------------------------------------------------------------------Atom1   Atom2   Atom3    Distance    Angle       Esd         X(2)      Y(2)      Z(2)      X(3)      Y(3)      Z(3)S(1)    F(1)              1.5630               0.0029      0.06870   0.00000   0.28182        F(1)              1.5630               0.0029     -0.06870   0.00000  -0.28182        F(4)              1.5598               0.0022      0.06472  -0.13505  -0.12041        F(4)              1.5598               0.0022      0.06472   0.13505  -0.12041        F(4)              1.5598               0.0022     -0.06472   0.13505   0.12041        F(4)              1.5598               0.0022     -0.06472  -0.13505   0.12041        F(1)    F(1)                180.00      0.00       0.06870   0.00000   0.28182  -0.06870   0.00000  -0.28182        F(1)    F(4)                 89.58      0.09       0.06870   0.00000   0.28182   0.06472  -0.13505  -0.12041        F(1)    F(4)                 89.58      0.09       0.06870   0.00000   0.28182   0.06472   0.13505  -0.12041        F(1)    F(4)                 90.42      0.09       0.06870   0.00000   0.28182  -0.06472   0.13505   0.12041        F(1)    F(4)                 90.42      0.09       0.06870   0.00000   0.28182  -0.06472  -0.13505   0.12041        F(1)    F(4)                 90.42      0.09      -0.06870   0.00000  -0.28182   0.06472  -0.13505  -0.12041        F(1)    F(4)                 90.42      0.09      -0.06870   0.00000  -0.28182   0.06472   0.13505  -0.12041        F(1)    F(4)                 89.58      0.09      -0.06870   0.00000  -0.28182  -0.06472   0.13505   0.12041        F(1)    F(4)                 89.58      0.09      -0.06870   0.00000  -0.28182  -0.06472  -0.13505   0.12041        F(4)    F(4)                 89.63      0.10       0.06472  -0.13505  -0.12041   0.06472   0.13505  -0.12041        F(4)    F(4)                180.00      0.00       0.06472  -0.13505  -0.12041  -0.06472   0.13505   0.12041        F(4)    F(4)                 90.37      0.10       0.06472  -0.13505  -0.12041  -0.06472  -0.13505   0.12041        F(4)    F(4)                 90.37      0.10       0.06472   0.13505  -0.12041  -0.06472   0.13505   0.12041        F(4)    F(4)                180.00      0.00       0.06472   0.13505  -0.12041  -0.06472  -0.13505   0.12041        F(4)    F(4)                 89.63      0.10      -0.06472   0.13505   0.12041  -0.06472  -0.13505   0.12041S(2)    F(2)              1.5658               0.0082      0.74707   0.00000   0.36750        F(3)              1.5574               0.0082      0.59032   0.00000   0.79945        F(5)              1.5548               0.0053      0.72547  -0.13478   0.75854        F(5)              1.5548               0.0053      0.72547   0.13478   0.75854        F(6)              1.5457               0.0052      0.60960   0.13538   0.41035        F(6)              1.5457               0.0052      0.60960  -0.13538   0.41035        F(2)    F(3)                178.80      0.52       0.74707   0.00000   0.36750   0.59032   0.00000   0.79945        F(2)    F(5)                 89.77      0.36       0.74707   0.00000   0.36750   0.72547  -0.13478   0.75854        F(2)    F(5)                 89.77      0.36       0.74707   0.00000   0.36750   0.72547   0.13478   0.75854        F(2)    F(6)                 91.06      0.33       0.74707   0.00000   0.36750   0.60960   0.13538   0.41035        F(2)    F(6)                 91.06      0.33       0.74707   0.00000   0.36750   0.60960  -0.13538   0.41035        F(3)    F(5)                 89.38      0.33       0.59032   0.00000   0.79945   0.72547  -0.13478   0.75854        F(3)    F(5)                 89.38      0.33       0.59032   0.00000   0.79945   0.72547   0.13478   0.75854        F(3)    F(6)                 89.78      0.36       0.59032   0.00000   0.79945   0.60960   0.13538   0.41035        F(3)    F(6)                 89.78      0.36       0.59032   0.00000   0.79945   0.60960  -0.13538   0.41035        F(5)    F(5)                 89.76      0.37       0.72547  -0.13478   0.75854   0.72547   0.13478   0.75854        F(5)    F(6)                178.97      0.49       0.72547  -0.13478   0.75854   0.60960   0.13538   0.41035        F(5)    F(6)                 89.64      0.11       0.72547  -0.13478   0.75854   0.60960  -0.13538   0.41035        F(5)    F(6)                 89.64      0.11       0.72547   0.13478   0.75854   0.60960   0.13538   0.41035        F(5)    F(6)                178.97      0.49       0.72547   0.13478   0.75854   0.60960  -0.13538   0.41035        F(6)    F(6)                 90.95      0.37       0.60960   0.13538   0.41035   0.60960  -0.13538   0.41035F(1)    S(1)              1.5630               0.0029      0.00000   0.00000   0.00000F(2)    S(2)              1.5658               0.0082      0.66763   0.00000   0.58144F(3)    S(2)              1.5574               0.0082      0.66763   0.00000   0.58144F(4)    S(1)              1.5598               0.0022      0.00000   0.00000   0.00000F(5)    S(2)              1.5548               0.0053      0.66763   0.00000   0.58144F(6)    S(2)              1.5457               0.0052      0.66763   0.00000   0.58144List of interatomic distances for  2.00 < d <  3.50 A for substance 1---------------------------------------------------------------------Atom1   Atom2            Distance                Esd         X(2)      Y(2)      Z(2)F(1)    F(1)              3.1261               0.0040     -0.06870   0.00000  -0.28182        F(1)              2.9421               0.0045     -0.06870   0.00000   0.71818        F(2)              2.9006               0.0042      0.25293   0.00000   0.63250        F(4)              2.2001               0.0033      0.06472  -0.13505  -0.12041        F(4)              3.0499               0.0035      0.06472  -0.13505   0.87959        F(4)              2.2001               0.0033      0.06472   0.13505  -0.12041        F(4)              3.0499               0.0035      0.06472   0.13505   0.87959        F(4)              2.2162               0.0033     -0.06472   0.13505   0.12041        F(4)              2.2162               0.0033     -0.06472  -0.13505   0.12041        F(5)              3.0686               0.0038      0.27454   0.13478   0.24146        F(5)              3.0686               0.0038      0.27454  -0.13478   0.24146        F(6)              3.0714               0.0024      0.10960  -0.36462   0.41035        F(6)              3.0714               0.0024      0.10960   0.36462   0.41035F(2)    F(1)              2.9006               0.0042      0.93130   0.00000   0.71818        F(3)              3.2896               0.0041      0.59032   0.00000  -0.20055        F(3)              3.1230               0.0046      0.59032   0.00000   0.79945        F(4)              3.1505               0.0037      0.93528   0.13505   0.12041        F(4)              3.1505               0.0037      0.93528  -0.13505   0.12041        F(5)              3.0804               0.0034      0.72547  -0.13478  -0.24146        F(5)              2.2022               0.0034      0.72547  -0.13478   0.75854        F(5)              3.0804               0.0034      0.72547   0.13478  -0.24146        F(5)              2.2022               0.0034      0.72547   0.13478   0.75854        F(5)              3.0634               0.0025      0.77454  -0.36522   0.24146        F(5)              3.0634               0.0025      0.77454   0.36522   0.24146        F(6)              2.2205               0.0037      0.60960   0.13538   0.41035        F(6)              2.2205               0.0037      0.60960  -0.13538   0.41035F(3)    F(2)              3.1230               0.0046      0.74707   0.00000   0.36750        F(2)              3.2896               0.0041      0.74707   0.00000   1.36750        F(3)              3.2817               0.0047      0.40968   0.00000   1.20055        F(4)              3.0201               0.0023      0.56472   0.36495   0.87959        F(4)              3.0201               0.0023      0.56472  -0.36495   0.87959        F(5)              2.1887               0.0037      0.72547  -0.13478   0.75854        F(5)              2.1887               0.0037      0.72547   0.13478   0.75854        F(6)              2.1899               0.0035      0.60960   0.13538   0.41035        F(6)              3.0907               0.0035      0.60960   0.13538   1.41035        F(6)              2.1899               0.0035      0.60960  -0.13538   0.41035        F(6)              3.0907               0.0035      0.60960  -0.13538   1.41035        F(6)              3.0470               0.0036      0.39040  -0.13538   0.58965        F(6)              3.0470               0.0036      0.39040   0.13538   0.58965F(4)    F(1)              3.0499               0.0035      0.06870   0.00000  -0.71818        F(1)              2.2001               0.0033      0.06870   0.00000   0.28182        F(1)              2.2162               0.0033     -0.06870   0.00000  -0.28182        F(2)              3.1505               0.0037      0.25293   0.00000  -0.36750        F(3)              3.0201               0.0023      0.09032  -0.50000  -0.20055        F(4)              2.1987               0.0031      0.06472   0.13505  -0.12041        F(4)              3.1196               0.0031     -0.06472   0.13505   0.12041        F(4)              2.2130               0.0030     -0.06472  -0.13505   0.12041        F(5)              3.2201               0.0030      0.27454  -0.13478   0.24146        F(5)              3.0018               0.0033      0.22547  -0.36522  -0.24146        F(6)              3.0184               0.0030      0.10960  -0.36462  -0.58965        F(6)              3.1505               0.0029      0.10960  -0.36462   0.41035        F(6)              3.2451               0.0030     -0.10960  -0.36462  -0.41035F(5)    F(1)              3.0686               0.0038      0.93130   0.00000   0.71818        F(2)              2.2022               0.0034      0.74707   0.00000   0.36750        F(2)              3.0804               0.0034      0.74707   0.00000   1.36750        F(2)              3.0634               0.0025      0.75293  -0.50000   0.63250        F(3)              2.1887               0.0037      0.59032   0.00000   0.79945        F(4)              3.2201               0.0030      0.93528  -0.13505   1.12041        F(4)              3.0018               0.0033      0.56472  -0.36495   0.87959        F(5)              2.1942               0.0035      0.72547   0.13478   0.75854        F(5)              3.2144               0.0033      0.77454  -0.36522   0.24146        F(5)              2.9891               0.0032      0.77454  -0.36522   1.24146        F(6)              3.1004               0.0032      0.60960   0.13538   0.41035        F(6)              2.1855               0.0030      0.60960  -0.13538   0.41035        F(6)              3.1114               0.0034      0.89040  -0.36462   0.58965F(6)    F(1)              3.0714               0.0024      0.56870   0.50000   0.28182        F(2)              2.2205               0.0037      0.74707   0.00000   0.36750        F(3)              3.0908               0.0035      0.59032   0.00000  -0.20055        F(3)              2.1899               0.0035      0.59032   0.00000   0.79945        F(3)              3.0470               0.0036      0.40968   0.00000   0.20055        F(4)              3.1505               0.0029      0.56472   0.36495  -0.12041        F(4)              3.0185               0.0030      0.56472   0.36495   0.87959        F(4)              3.2451               0.0030      0.43528   0.36495   0.12041        F(5)              3.1004               0.0032      0.72547  -0.13478   0.75854        F(5)              2.1855               0.0030      0.72547   0.13478   0.75854        F(5)              3.1114               0.0034      0.77454   0.36522   0.24146        F(6)              2.2040               0.0032      0.60960  -0.13538   0.41035        F(6)              3.2216               0.0033      0.39040   0.13538   0.58965CPU time :  3.6     Elapsed time :  5.9                              *******Please notify the author if any errors are discovered in the output