       program diffkk 
c 
c  generate f' and f'' near x-ray resonances for an atom, including 
c  fine-structure due to solid-state effects (ie, xafs/dafs). 
c
c algorithm summary:
c 1 the brennan-cowan implementation of the cromer-libermann (cl) 
c   calculation is used as a starting set of a causal f' and f''. 
c   modifications were made to the bc code, mostly to make it easier 
c   to use, more closely f77 conforming, and smaller.  this data is
c   convolved with a lorenztian, typically with a width of a few ev.
c
c 2 an externally supplied file containing the xafs mu(e) is used to 
c   improve f''.  special support for xmu.dat files from feff is 
c   provided, or the external file can contain *measured* mu(e) for
c   the system of interest.  a simple matching procedure is done to 
c   make the supplied mu(e) match the f'' from cl.  
c
c 3 a differential kramers-kronig transform is used to convert the 
c   changes in f'' (ie f''_supplied - f''_cl) into the changes in  f' 
c   (ie f' - f'_cl).   the kk transform is done using a maclaurin 
c   series method, as suggested in the literature. 
c
c  the result is a causal pair of f' and f'' that reflect the 
c  presence of the atoms neighboring the central atom.
c
c  --  Further notes on the algorithms used and instructions for  --
c  --  program use are given in the program documentation.        --
c
c  copyright 1997  matt newville
c  
c  acknowledgements: julie cross, chuck bouldin, john rehr, and
c            bruce ravel contributed to the design of this code.  
c            the best ideas were theirs.  all mistakes are mine. 
c  
c        include "dkcom.f"
c#{dkcom.f:
       implicit none
       integer    mpts,mdoc,mtitle,mvarys, npts,ndoc,ntitle
       integer    iencol,imucol,iatz, npad, numvar
       parameter (mpts = 2**14, mdoc = 20, mtitle = 10, mvarys=20)
       double precision egrid, e0, elow, ehigh, ewidth
       double precision epad,  xvarys(mvarys)
       double precision energy(mpts), f2ex(mpts), f2cl(mpts)
       character*100    doc(mdoc), title(mtitle), versn*6
       character*100    inpfil, xmufil, outfil, label
       logical  active, isfeff
       integer  ne0, nelo, nehi, ne0ish, ne0dif, iprint
       common /dfkdat/  energy, f2ex, f2cl, xvarys, egrid, e0, elow, 
     $      ehigh,  ewidth, epad, npad,  npts, ndoc, ntitle, iencol, 
     $      imucol, ne0, nelo, nehi, ne0ish, ne0dif, iprint,
     $      iatz, numvar, active, isfeff
       common /dfkchr/  doc, title, label, inpfil, xmufil, outfil,
     $      versn
       save
c#dkcom.f}
       integer  i, ncol, mcol, ierr, istrln, ilen
       parameter (mcol = 6)
       double precision  df1(mpts), df2(mpts), f1cl(mpts)
       double precision  f1clr(mpts), f2clr(mpts)
       double precision outdat(mcol,mpts), gamma
       character*90     str
       external istrln
       versn = '1.10'
       ncol  = mcol
       ndoc  = mdoc
       npts  = mpts
c print version number
       write(str,'(3a)') ' --  diffkk version ', versn, '--'
       ilen = istrln(str)
       call messag(str(1:ilen))
c read diffk.inp 
       call dkinp
c read mu(e) data, convert to f''(e) on an even energy grid
       write(str,'(1a)')  ' Reading xmu data:'
       ilen = istrln(str)
       call messag(str(1:ilen))
       call readmu
c generate initial tables of f' f'' on the same energy grid
       call messag(' ')
       call messag(' Looking up  Cromer-Liberman f'' and f'''' ')
       call clcalc(iatz, npts, energy, f1clr, f2clr)
c broaden f1cl and f2cl
       call messag(' Broadening  Cromer-Liberman f'' and f'''' ')
       gamma  = ewidth / egrid
       call convl2(npts, f1clr, f2clr, gamma, f1cl, f2cl)
c align/shift/scale improved f''  to tabulated f''  (df2 = f2ex - f2cl)
       call messag(' Matching xmu data to Cromer-Liberman f'''' ')
       call dkfit
       call dkfcn(npts,numvar,xvarys,df2,ierr)
c do kk transform of delta f''  -> delta f'
       call messag(' Doing difference Kramers-Kronig transform')
       call kkmclr(npts, energy, df2, df1)
c add delta f' to initial f', delta f''  to initial f''
       do 100 i = 1, npts
          outdat(1,i)  = energy(i)
          outdat(2,i)  = df1(i) + f1cl(i)
          outdat(3,i)  = df2(i) + f2cl(i)
          outdat(4,i)  = f1cl(i)
          outdat(5,i)  = f2cl(i)
 100   continue 
c play with docs (put user titles at top,
c      keep as many old doc lines as fit)
       ndoc = min(mdoc, ndoc+ntitle)
       do 200 i = ndoc, 1, -1
          if (i.gt.ntitle)  then
             doc(i) = doc(i-ntitle)
          else 
             doc(i) = title(i)
          end if
 200   continue
c write results
       if (active)  then
            call messag(' ')
            call messag('  Ready to write out data file:')
            call askstr('** output file name',outfil)
         end if
       ncol  = 5
       write(str,'(2a)')  ' writing output data to  ',
     $      outfil(1:istrln(outfil))
       ilen = istrln(str)
       call messag(' ')
       call messag(str(1:ilen))
       call outasc(outfil, label, doc, ndoc, outdat,
     $      mcol,mpts,ncol, npts)
       call messag(' writing summary to diffkk.log')
       call dklog
       call messag(' -- diffkk done -- ')
       end
      subroutine triml (string)
c removes leading blanks.
      character*(*)  string
      jlen = istrln(string)
c 
c-- all blank and null strings are special cases.
      if (jlen .eq. 0)  return
c-- find first non-blank char
      do 10  i = 1, jlen
         if (string (i:i) .ne. ' ')  goto 20
  10  continue
  20  continue
c-- if i is greater than jlen, no non-blanks were found.
      if (i .gt. jlen)  return
c-- remove the leading blanks.
      string = string (i:)
      return
c end subroutine triml 
      end
      integer function  nofx(x,array,npts)
c
c   function nofx
c
c   notes:   x and array are real
c
c   purpose
c     given a value x and an array of values, find the index
c     corresponding to the array element closest to x
c   usage
c     n = nofx(x,array,npts)
c
c   parameters
c     x     - a given value
c     array - array of values, assumed to be stored in order of
c             increasing value
c     npts  - number of elements in array
c
c   subroutines and function subprograms required
c     none
c
c   written  8/11/81 by j.m. tranquada
c
      implicit double precision(a-h,o-z)
      double precision  array(npts), x
      imin = 1
      imax = npts
      inc = ( imax - imin ) / 2
   10 continue
      it  = imin + inc
      xit = array(it)
      if ( x .lt. xit ) then
         imax = it
      else if ( x .gt. xit ) then
         imin = it
      else
         nofx = it
         return
      endif
      inc = ( imax - imin ) / 2
      if ( inc .gt. 0 ) go to 10
      xave = ( array(imin) + array(imin+1) ) / 2.
      if ( x .lt. xave ) then
         nofx = imin
      else
         nofx = imin + 1
      endif
      return
c end function nofx
      end
      function istrln (string)
c
c  returns index of last non-blank character.  
c  returns zero if string is null or all blank.
      character*(*)  string
c-- if null string or blank string, return length zero.
      istrln = 0
      if (string(1:1).eq.char(0))  return
      if (string.eq.' ')  return
c 
c-- find rightmost non-blank character.
      ilen = len (string)
      do 20  i = ilen, 1, -1
         if (string (i:i) .ne. ' ')  goto 30
   20 continue
   30 istrln = i

      return
c end function istrln 
      end
      subroutine messag(messg)
c  write message to  standard ouput with (1x,a) format
      character*(*) messg
      write(*,'(1x,a)')   messg
      return
c end subroutine messag
      end
      subroutine openfl(iunit, file, status, iexist, ierr)
c  
c  open a file, 
c   if unit <= 0, the first unused unit number greater than 7 will 
c                be assigned.
c   if status = 'old', the existence of the file is checked.
c   if the file does not exist iexist is set to -1
c   if the file does exist, iexist = iunit.
c   if any errors are encountered, ierr is set to -1.
c
c   note: iunit, iexist, and ierr may be overwritten by this routine
       character*(*)  file, status, stat*10
       integer        iunit, iexist, ierr, iulow
       logical        opend, exist
       data  iulow, iumax /7, 50/
c
c make sure there is a unit number
       ierr   = -3
       iexist = 0
       if (iunit.le.0) then
          iunit  = iulow
 10       continue
          inquire(unit=iunit, opened = opend)
          if (opend) then
             if (iunit.gt.iumax) then
                iunit = min(iumax,iunit)
                return
             end if
             iunit = iunit + 1
             go to 10
          endif
       end if
c
c if status = 'old', check that the file name exists
       ierr = -2
       stat =  status                          
       call smcase(stat,'a')
       if (stat.eq.'old') then
          iexist = -1
          inquire(file=file, exist = exist)
          if (.not.exist) return
          iexist = iunit
       end if
c 
c open the file
       ierr = -1
       open(unit=iunit, file=file, status=status, err=100)
       ierr = 0
 100   continue
       return
c end  subroutine openfl
       end
      subroutine upper (str)
c  changes a-z to upper case.  ascii specific
c-   for ascii:  ichar(upper case 'a') =  65
c-               ichar(lower case 'a') =  97
      character*(*)  str
      integer iupa, iloa, iloz, idif
      data    iupa, iloa / 65, 97/
      idif = iloa - iupa 
      iloz = iloa + 25
      jlen = max(1, istrln (str) )
      do 10  i = 1, jlen
         ic = ichar (str(i:i))
         if ((ic.ge.iloa).and.(ic.le.iloz))  str(i:i) = char(ic-idif)
   10 continue
      return
c end subroutine upper
      end
      subroutine lower (str)
c  changes a-z to lower case.  ascii specific
c-   for ascii:  ichar(upper case 'a') =  65
c-               ichar(lower case 'a') =  97
      character*(*)  str
      integer iupa, iloa, iupz, idif
      data    iupa, iloa / 65, 97/
      idif = iloa - iupa 
      iupz = iupa + 25
      jlen = max(1, istrln (str) )
      do 10  i = 1, jlen
         ic = ichar (str(i:i))
         if ((ic.ge.iupa).and.(ic.le.iupz)) str(i:i) = char(ic+idif)
   10 continue
      return
c end subroutine lower
      end
      subroutine smcase (str, contrl)
c  convert case of string *str*to be the same case 
c  as the first letter of string *contrl* 
c  if contrl(1:1) is not a letter, *str* will be made lower case.
      character*(*) str, contrl, s1*1, t1*1
      s1 = contrl(1:1)
      t1 = s1
      call lower(t1)
      if (t1.eq.s1)  call lower(str) 
      if (t1.ne.s1)  call upper(str) 
      return
c end subroutine smcase
      end
      subroutine bwords (s, nwords, words)
c
c     breaks string into words.  words are seperated by one or more
c     blanks, or a comma or equal sign and zero or more blanks.
c
c     args        i/o      description
c     ----        ---      -----------
c     s            i       char*(*)  string to be broken up
c     nwords      i/o      input:  maximum number of words to get
c                          output: number of words found
c     words(nwords) o      char*(*) words(nwords)
c                          contains words found.  words(j), where j is
c                          greater then nwords found, are undefined on
c                          output.
c
c      written by:  steven zabinsky, september 1984
c
c**************************  deo soli gloria  **************************
c-- no floating point numbers in this routine.
      implicit integer (a-z)
      character*(*) s, words(nwords)
      character blank, comma, equal
      parameter (blank = ' ', comma = ',', equal = '=')
 
c-- betw    .true. if between words
c   comfnd  .true. if between words and a comma or equal has
c                                         already been found
      logical betw, comfnd
c-- maximum number of words allowed
      wordsx = nwords
 
c-- slen is last non-blank character in string
      slen = istrln (s)
 
c-- all blank string is special case
      if (slen .eq. 0)  then
         nwords = 0
         return
      endif
 
c-- begc is beginning character of a word
      begc = 1
      nwords = 0
      betw   = .true.
      comfnd = .true.
      do 10  i = 1, slen
         if (s(i:i) .eq. blank)  then
            if (.not. betw)  then
               nwords = nwords + 1
               words (nwords) = s (begc : i-1)
               betw = .true.
               comfnd = .false.
            endif
         elseif ((s(i:i).eq.comma).or.(s(i:i).eq.equal))  then
            if (.not. betw)  then
               nwords = nwords + 1
               words (nwords) = s(begc : i-1)
               betw = .true.
            elseif (comfnd)  then
               nwords = nwords + 1
               words (nwords) = blank
            endif
            comfnd = .true.
         else
            if (betw)  then
               betw = .false.
               begc = i
            endif
         endif
         if (nwords .ge. wordsx)  return
   10 continue
c 
      if (.not. betw  .and.  nwords .lt. wordsx)  then
         nwords = nwords + 1
         words (nwords) = s (begc :slen)
      endif
      return
c end subroutine bwords 
      end
      subroutine untab (string)
c replace tabs with blanks :    tab is ascii dependent
      integer        itab , i, ilen
      parameter      (itab = 9)
      character*(*)  string, tab*1
      tab  = char(itab)
      ilen = max(1, istrln(string))
 10   continue 
        i = index(string(:ilen), tab ) 
        if (i .ne. 0) then
            string(i:i) = ' '
            go to 10
        end if
      return
c end subroutine untab
      end
       subroutine getfln(strin, s1, s2)
c  strip off the matched delimeters from string, as if getting
c  a filename from "filename", etc.
       integer idel, iend, istrln
       character*(*) strin, s1, s2, errmsg*80, ope*8, clo*8, cdel*1
       data ope, clo  / '"{(<''[',  '"})>'']' /
c
       errmsg = strin
       call triml(errmsg)
       ilen = istrln(errmsg)
       idel = index(ope,errmsg(1:1))
       if (idel.ne.0) then
          cdel = clo(idel:idel) 
          iend = index(errmsg(2:), cdel)
          if (iend.le.0) then
             call messag(' syntax error: cannot determine file '//
     $            'name from line:')
             call messag(errmsg(1:ilen))
             iend = ilen 
          end if
          s1 = errmsg(2:iend)
          s2 = errmsg(iend+2:)
       else
          iend = index(errmsg,' ') - 1
          if (iend.le.0) iend  = istrln(errmsg) 
          s1 = errmsg(1:iend)
          s2 = errmsg(iend+1:)
       end if
       return
c end  subroutine getfln
       end

       subroutine getcom(prompt, iuin, commnd, files, iunit,
     $                   mfiles, nfiles)
c
c   get next command line from unit iuin, or from a command file. 
c   some rudimentary error checking is done here.
c
c   prompt     string to display when expecting input      (in)
c   iuin        default unit to read from                  (in)
c   files      array of command files to use               (in/out)
c   mfiles     max number of command files to use          (in/out)
c   commnd     next command line to execute                (out)
c
       integer mwords, ii, ipro, mfiles, nfiles
       parameter (mwords = 3) 
       character*(*)  prompt, commnd, files(mfiles) 
       character*80   line, words(mwords), errmsg, prom, stat*7
       integer        iunit(mfiles), istrln, nwords
       external       istrln
       data     stat  /'old'/
c---------------------------------------------------------------------
       call triml(prompt)
       prom   = prompt
       ipro   = istrln(prom)
       if (ipro.le.1) then
          prom = ' '
          ipro = 1
       end if
       iu0    = iuin
       if (iu0.le.0) iu0 = 5
 30    format(1x,a, '>',$)
 40    format(a)
 100   continue
c  read command from prompt (standard input)
c  or from current input command lines from an external file
       line   = ' ' 
       commnd = ' '
       if ((nfiles.lt.0).or.(nfiles.gt.mfiles))  nfiles = 0
       if (nfiles.eq.0) then
          if ((iu0.eq.5).and.(ipro.gt.1)) then
             write(*, 30) prom(1:ipro)
          end if
          read (      iu0   ,40, err = 600, end = 600) line
       else
          read(iunit(nfiles),40, err =1000, end = 500) line
       end if
c
c     check if command line is 'load filename'.
c     if so, open that file, and put it in the files stack
       call triml(line)
       call untab(line)
       nwords = mwords
       words(1) = ' '
       words(2) = ' '
       call bwords(line, nwords, words)
       if ((line.eq.' ').or.(nwords.le.0)) go to 100
       call smcase(words(1),'a')
       if ( (words(1)(1:5).eq.'load ').or.
     $      (words(1)(1:8).eq.'include ').or.
     $      (words(1)(1:6).eq.'input '))   then
          if (words(2).eq.' ') then
             call messag( ' ##>     no file name given. syntax is'//
     $                    '   include  filename ')
             go to 100
          end if
          nfiles = nfiles + 1
          if (nfiles.gt.mfiles) go to 2000
          call getfln(words(2),files(nfiles), errmsg)
          do 400 i = 1, nfiles - 1
             if (files(nfiles).eq.files(i)) go to 3000
 400      continue 
          iunit(nfiles) = 0 
          call openfl(iunit(nfiles), files(nfiles), stat, iexist, ierr)
          if (iexist.lt.0) go to 2600
          if (ierr.lt.0)   go to 2800
          go to 100
       elseif ((words(1)(1:1).eq.'*').or.(words(1)(1:1).eq.'#')) then
          commnd = ' '
          go to 100
       else
          commnd = line
       end if
       return
c
c  end-of-file for command line file: drop nfiles by 1,
c  return to get another command line
 500   continue 
       close(iunit(nfiles)) 
       nfiles = nfiles - 1
       if (nfiles.lt.0) nfiles = 0
       if (ipro.gt.1) go to 100
       commnd = 'getcom_eof'
       return
c
 600   continue 
       commnd = 'getcom_end'
       return
c
c     warning and error messages 
 1000  continue 
       call messag(' ##> error reading from "include"d file: '  )
       errmsg = files(nfiles)
       ii     = max(1, istrln(errmsg))
       call messag(' ##> '//errmsg(1:ii) )
       go to 5000
 2000  continue 
       call messag(' ##> error: too many nested "include"d files: '  )
       write(errmsg, '(1x,a,i3)') ' ##>current limit is ', mfiles
       ii     = max(1, istrln(errmsg))
       call messag(' ##> '//errmsg(1:ii) )
       go to 5000
 2600  continue 
       call messag(' ##> error: can not find "include"d file: '  )
       errmsg = files(nfiles)
       ii     = max(1, istrln(errmsg))
       call messag(' ##> '//errmsg(1:ii) )
       go to 5000
 2800  continue  
       call messag(' ##> error: can not open "include"d file: '  )
       errmsg = files(nfiles)
       ii     = max(1, istrln(errmsg))
       call messag(' ##> '//errmsg(1:ii) )
       go to 5000
 3000  continue 
       call messag(' ##> error: recursive "include" of file:')
       errmsg = files(nfiles)
       ii     = max(1, istrln(errmsg))
       call messag(' ##> '//errmsg(1:ii) )
       go to 5000
c
 5000  continue
          commnd = 'getcom_error'
          return
c     
c end  subroutine getcom
       end
       subroutine fixstr(string,str,ilen,words,wrdsor,mwords,nwords)
c  simple preparation of string for reading of keywords
       integer       ilen, mwords, nwords, i, lenp1
       integer       iexcla, iperct, ihash, ieolc, istrln
       character*(*) string, str, words(mwords), wrdsor(mwords)
c
c  fix-up string: untab, left-justify, make a lower-case version
       nwords = 0
       call untab(string)
       str   = string
       call triml(str)
       call smcase( str, 'case')
c  remove comments from str:
c   '!', '#', and '%' are end of line comments
c   '*' is a complete comment line if in col 1
       lenp1  = len(str) + 1
       iexcla = index(str,'!')
       if (iexcla.eq.0)  iexcla = lenp1
       iperct = index(str,'%')
       if (iperct.eq.0)  iperct = lenp1
       ihash  = index(str,'#')
       if (ihash.eq.0)  ihash = lenp1
       ieolc  = min(iperct,iexcla,ihash) - 1
       if ((ieolc.lt.1).or.(str(1:1).eq.'*')) ieolc = 1
       str    = str(1:ieolc)
       ilen   = max(1, istrln(str))
       if (ilen.le.2)  return
c  break string into words (up to mwords)
c  words is in lower case,   wrdsor is in original case
       do 120 i = 1, mwords
          words(i)   =  ' '
          wrdsor(i) =  ' '
 120   continue
       nwords = mwords
       call bwords(str   , nwords, words)
       call bwords(string, nwords, wrdsor)
c end  subroutine fixstr
       return
       end
       subroutine findee(nxmu, energy, xmu, ee)
c
c   find ee of x-ray absorption data 
c   (maximum deriv, with check that it is at least
c    the third positive deriv in a row)
c inputs:
c   nxmu     length of array energy, xmu, and xmuout
c   energy   array of energy points
c   xmu      array of raw absorption points
c outputs:
c   ee       energy origin of data
      implicit none
      integer    nxmu, ninc, ntry, i, j
      parameter  (ninc = 3)
      logical    inc(ninc), incall
      double precision energy(nxmu), xmu(nxmu), ee, dxde, demx, deltae
      double precision zero, tiny, onepls
      parameter (zero = 0, tiny = 1.d-8, onepls = 1.001d0)
c
      ee  = zero
      if (nxmu.le.8)  return
      do 100 i = 1, ninc
         inc(i) = .false.
 100  continue
      dxde  = zero
      demx  = zero
      ntry  = max(2, int(nxmu/2)) + 3
      do 150 i = 2, ntry
         deltae  = energy(i) - energy(i-1)
         if (deltae.gt.tiny) then
            dxde   = (xmu(i) - xmu(i-1))/deltae
            inc(1) = dxde.gt.zero
            incall = inc(3).and.inc(2).and.inc(1)
            if (incall. and. (dxde.gt.demx) ) then
               ee   = energy(i)
               demx = dxde * onepls
            end if
            do 130 j  = ninc, 2, -1
               inc(j) = inc(j - 1)
 130        continue
         end if
 150  continue
      return
      end
      subroutine str2dp(str,dpval,ierr)
c  return dp number "dpval" from character string "str"
c  if str cannot be a number, returns dpval = 0 and ierr.ne.0
      character*(*) str, fmt*15 
      double precision dpval
      integer  ierr , lenmax
      parameter ( lenmax = 40)
      logical  isnum
      external isnum
      dpval = 0
      ierr  = -99
      if (isnum(str)) then
         ierr = 0
         write(fmt, 10) min(lenmax, len(str))
 10      format('(bn,f',i3,'.0)')
         read(str, fmt, err = 20, iostat=ierr) dpval
      end if    
      return
 20   continue
      ierr = -98
      return
c end subroutine str2dp
      end
       logical function isdat(string)
c  tests if string contains numerical data 
c    returns true if the first (up to eight) words in string can
c    all be numbers. requires at least two words, and tests only 
c    the first eight columns
       integer nwords, mwords, i 
       parameter (mwords = 8)
       character*(30)  string*(*), words(mwords), line*(256)
       logical isnum
       external isnum
c       
       isdat = .false.
       do 10 i = 1, mwords 
          words(i) = 'no'
 10    continue
c
       nwords = mwords
       line   = string
       call triml(line)
       call untab(line)
       call bwords(line, nwords, words)
       if (nwords.ge.2) then
          isdat = .true.
          do 50 i = 1, nwords
             if (.not. ( isnum( words(i) ) ) ) isdat = .false.
 50       continue
       end if
c
       return
       end
       logical function isnum (string)
c  tests whether a string can be a number. not foolproof!
c  to return true, string must contain:
c    - only characters in  'deDE.+-, 1234567890' (case is checked)
c    - no more than one 'd' or 'e' 
c    - no more than one '.'
       character*(*)  string,  number*20
c note:  layout and case of *number* is important: do not change!
       parameter (number = 'deDE.,+- 1234567890')
       integer   iexp, idec, i, j, istrln
       external  istrln
       iexp  = 0
       idec  = 0
       isnum = .false. 
       do 100  i = 1, max(1, istrln(string))
          j = index(number,string(i:i))
          if (j.le.0)               go to 200
          if((j.ge.1).and.(j.le.4)) iexp = iexp + 1
          if (j.eq.5)               idec = idec + 1
 100   continue
c  every character in "string" is also in "number".  so, if there are 
c  not more than one exponential and decimal markers, it's a number
       if ((iexp.le.1).and.(idec.le.1)) isnum = .true.
 200   continue
       return
c  end logical function isnum
       end
       subroutine lintrp(x, y, npts, xin, ip, yout)
c
c  linear interpolation for use in repeated loops where xin 
c  is increasing or decreasing steadily through the values in x. 
c   inputs:
c     x      array of ordinate values
c     y      array of abscissa values
c     npts   length of arrays x and y
c     xin    value of x at which to interpolate 
c     ip     guess of index in x array to use 
c  outputs: 
c     ip     index in x array used in interpolation
c     y      interpolated abscissa at xin
c
       implicit none
       integer    npts, ip
       double precision  x(npts), y(npts), tiny, xin, yout
       parameter  (tiny = 1.d-10)
c  find best starting value, and make sure ip is in range
       call hunt(x, npts, xin, ip)
       ip   = min(npts-1, max(ip,1))
       if ( ( x(ip+1) - x(ip) ) .le. tiny ) then
          yout = y(ip) 
       else
          yout = y(ip) + (y(ip+1) - y(ip)) * ( xin    - x(ip))
     $                                     / (x(ip+1) - x(ip))
       end if
       return
c  end subroutine lintrp
       end
       subroutine hunt(array, npts, x, jlo)
c
c   given an array array(n), and a value x, this returns a value 
c   jlo such that array(jlo) <= x <= array(jlo+1). array must be 
c   monotonically increasing.
c   jlo = 0 or jlo = n indicates that x is out of range. 
c   on input, jlo gives an initial guess for the output jlo
c
c   similar to a routine from "numerical recipes"  by press, 
c   flannery, teukolsky, and vetterling
c   see pp89 - 92 of 1989 fortran version
       implicit none
       integer npts, jlo, jhi, jmid, jstep
       double precision array(npts) , x
c  jlo not useful - go straight to bisection
       if (jlo.le.0.or.jlo.gt.npts) then 
         jlo=0 
         jhi=npts+1 
         go to 30 
       endif 
       jstep = 1
c  hunt up :
       if (x.ge.array(jlo)) then 
 10      continue 
         jhi=jlo+jstep 
         if(jhi.gt.npts)then 
           jhi=npts+1 
         else if (x.ge.array(jhi)) then
           jlo=jhi 
           jstep=jstep+jstep 
           go to 10 
         endif 
       else 
c  hunt down :
         jhi=jlo 
 20      continue 
         jlo=jhi-jstep 
         if(jlo.lt.1)then 
           jlo=0 
         else if (x.lt.array(jlo)) then 
           jhi=jlo 
           jstep=jstep+jstep 
           go to 20 
         endif 
       endif 
c  done hunting, value bracketed: begin bisection
 30    continue 
       if (jhi-jlo.ne.1) then 
          jmid=(jhi+jlo)/2 
          if (x.gt.array(jmid)) then 
             jlo=jmid 
          else 
             jhi=jmid 
          endif 
          go to 30 
       end if
c  return
       return
c end subroutine hunt
       end 
       subroutine askstr(ask, str)
c
c      prompt for and return a characer string.
c      see also the routines askint, and askval.
c  inputs: 
c    ask   character string for prompt
c    str   default string to show in prompt
c  outputs:
c    str   string read in 
c  copyright 1993 university of washington     matt newville         
      character*(*) ask , str
      character*80  query , answer
      integer   i , j, k, istrln
      external istrln
      query = ask
      call triml(query)
      call triml(str)
      i    = max(1, istrln(query)    ) 
      j    = max(1, istrln(str)      )
      k    = max(1, min(80, len(str))) 
 30   format (2x,a,' [', a, ']  >',$)
      write(*, 30  ) query(1:i), str(1:j)
      read (*, '(a)', err= 50) answer
      call triml(answer)
      if (istrln(answer).ge.1) str = answer(1:k)
 50   continue
      return
c end subroutine askstr
      end
      subroutine askdp(ask, val)
c  prompt for and return a double precision number
c  inputs:
c    ask   character string for prompt 
c    val   default dp number to show in prompt
c  outputs:
c    val   dp number read in 
c  copyright 1993 university of washington     matt newville         
      character*(*) ask, answer*30 , query*80
      integer       i, istrln
      double precision   val, tmp
      external      istrln
      query = ask
      i    =  max(1, istrln(query) )
 30   format( 2x,a,' [', g16.8, ']  >',$)
      write(*, 30) query(1:i), val
      read (*, '(a)', err = 50) answer
      if ( answer.ne.' ') then
         call str2dp(answer, tmp, ierr)
         if (ierr.eq. 0 )  val = tmp
      end if
 50   continue
      return
c end subroutine askdp
      end
       subroutine askint(ask, int)
c  prompt for and return an integer.
c  inputs:
c    ask   character string for prompt 
c    int   default integer to show in prompt
c  outputs:
c    int   integer read in 
c  copyright 1993 university of washington     matt newville         
       character*(*) ask, answer*30, query*80
       integer       i, istrln, int, itmp
       external      istrln
       query = ask
       call triml(query)
       i    =  max(1, istrln(query) )
 30    format( 2x,a,' [', i4, ']  >',$)
       write(*, 30) query(1:i), int
       read (*, '(a)', err = 50) answer
       call triml(answer) 
       if (istrln(answer).ge.1) then
          call str2in(answer, itmp, ierr)
          if (ierr.eq. 0 )  int = itmp
       end if
 50    continue
       return
c end subroutine askint
       end
      subroutine str2in(str,intgr,ierr)
c  return intger "intgr" from character string "str"
c  if str cannot be a number, returns val = 0 and ierr.ne.0
      character*(*) str 
      double precision dpval
      integer  ierr, intgr
      call str2dp(str,dpval,ierr)
      intgr  = dpval
      return
c end subroutine str2in
      end
      subroutine strclp(str,str1,str2,strout)
c
c  a rather complex way of clipping a string: 
c      strout = the part of str that begins with str2.   
c  str1 and str2 are subsrtings of str, (str1 coming before str2),
c  and even if they are similar, strout begins with str2
c  for example:
c   1.  str =  "title title my title" with  str1 = str2 = "title"
c       gives strout = "title my title"
c   2.  str =  "id  1  1st path label" with str1 = "1", str2 = "1st"
c       gives strout = "1st path label"
c
      character*(*)  str, str1, str2, strout
      integer  i1, i2, ibeg, iend, istrln, ilen
      external istrln
      ilen   = len(strout)
      i1     = max(1, istrln(str1))
      i2     = max(1, istrln(str2))
      i1e    = index(str,str1(1:i1)) + i1
      ibeg   = index(str(i1e:),str2(1:i2) ) + i1e - 1
      iend   = min(ilen+ibeg, istrln(str) )                 
      strout = str(ibeg:iend)
      return
c end subroutine strclp
      end
      character*2 function atsym (iz)
      character*2 sym(103)
      common /atsyms/ sym
      save
      atsym = 'xx'
      if ((iz.le.103).and.(iz.gt.0)) atsym = sym(iz)
      call upper(atsym(1:1))
      return
      end
c
       integer function iatsym (symin)
       character*2 sym(103), symin
       common /atsyms/ sym
       save
       call smcase(symin,sym(1))
       do 10 iatsym = 1, 103
          if (symin.eq.sym(iatsym)) return
 10    continue 
       iatsym = 0
       return
       end
c
       block data prtabl
       character*2 sym(103)
       common /atsyms/ sym
       data sym / 'h' ,'he','li','be','b' ,'c' ,'n' ,'o' ,'f' ,'ne',
     $  'na','mg','al','si','p' ,'s' ,'cl','ar','k' ,'ca','sc','ti',
     $  'v' ,'cr','mn','fe','co','ni','cu','zn','ga','ge','as','se',
     $  'br','kr','rb','sr','y' ,'zr','nb','mo','tc','ru','rh','pd',
     $  'ag','cd','in','sn','sb','te','i' ,'xe','cs','ba','la','ce',
     $  'pr','nd','pm','sm','eu','gd','tb','dy','ho','er','tm','yb',
     $  'lu','hf','ta','w' ,'te','os','ir','pt','au','hg','tl','pb',
     $  'bi','po','at','rn','fr','ra','ac','th','pa','u' ,'np','pu',
     $  'am','cm','bk','cf','es','fm','md','no','lw'/
       end
      subroutine str2lg(str,flag,ierr)
c  return logical "flag" from character string "str".
c  flag is .true. unless the str(1:1) is 'f' or 'n' (not case-sensitive)
      character*(*) str, test*4
      parameter (test = 'fnFN')
      logical    flag
      integer    ierr
      ierr  = 0
      flag  = .true.
      if (index(test,str(1:1)).ne.0) flag  = .false.
      return
c end subroutine str2lg
      end
       subroutine dkinp
c read inputs for diffkk program from 'diffkk.inp'
c
c        include "dkcom.f"
c#{dkcom.f:
       implicit none
       integer    mpts,mdoc,mtitle,mvarys, npts,ndoc,ntitle
       integer    iencol,imucol,iatz, npad, numvar
       parameter (mpts = 2**14, mdoc = 20, mtitle = 10, mvarys=20)
       double precision egrid, e0, elow, ehigh, ewidth
       double precision epad,  xvarys(mvarys)
       double precision energy(mpts), f2ex(mpts), f2cl(mpts)
       character*100    doc(mdoc), title(mtitle), versn*6
       character*100    inpfil, xmufil, outfil, label
       logical  active, isfeff
       integer  ne0, nelo, nehi, ne0ish, ne0dif, iprint
       common /dfkdat/  energy, f2ex, f2cl, xvarys, egrid, e0, elow, 
     $      ehigh,  ewidth, epad, npad,  npts, ndoc, ntitle, iencol, 
     $      imucol, ne0, nelo, nehi, ne0ish, ne0dif, iprint,
     $      iatz, numvar, active, isfeff
       common /dfkchr/  doc, title, label, inpfil, xmufil, outfil,
     $      versn
       save
c#dkcom.f}
       integer  i, mfil, maxwrd,nwords, iwrds
       parameter(maxwrd = 30, mfil = 10)
       character*70   words(maxwrd), wrdsor(maxwrd), keywrd
       character*70   prompt*20,key*3,stat*10, string,str,comfil(mfil)
       integer   istrln,icom(mfil), nfil, iinp, ier, iex, ilen, nline
       external   istrln
c     initialization
c initialize  stuff in common
       active = .false.
       isfeff = .true.
       inpfil = 'diffkk.inp'
       xmufil = 'xmu.dat'
       outfil = 'dk.out'
       iatz   = 0
       iprint = 0
       imucol = 2
       iencol = 1
       egrid  = 1
       elow   = 200
       ehigh  = 500
       ewidth = 1.5
c note: pre1/pre2 will be set in f2fit according 
c       to whether data is from feff or not
       epad   = 5
       npad   = 20
       iatz   = 0
       ntitle = 0
       label =' e         fp         fpp         f1_cl         f2_cl'
       do 10 i = 1, mtitle
          title(i) = ' '
 10    continue 
c initialize  local stuff
       prompt = 'f'
       stat   = 'old'
       nline  = 0 
       nfil   = 0
       ier    = 0
       iex    = 0
       iinp   = 1
       do 20 i = 1, mfil
          icom(i)   = 0
 20    continue
c   input file: if file is found, open it for reading,
cc#mac
ccc use LS Fortran's '*' syntax and dialog boxes (thanks boyan!)
c          open(unit=iinp,file=*,status='old',iostat=ier)
c          if (ier.ne.0) then
c             call AlertBox('File selection was canceled!')
c             call finmsg(2001,string,' ',0)
c          end if
c          call f_setvolume(jvrefnum(iinp))
c          call f_creator('ttxt')
ccc   this resets fname to the name of the opened file.
ccc   useful for computing output file names, etc.
c           inquire(unit=iinp,name= inpfil,iostat=ier)
c           if (ier.ne.0)  inpfil='diffkk.inp'
cc#mac
       call openfl(iinp,  inpfil, stat, iex, ier)
       if (iex.lt.0)  then 
          ilen = istrln( inpfil)
          call messag( ' '// inpfil(:ilen)// ' not found'//
     $         ' --  running interactively')
          active = .true.
          return
       endif
       if ((iex.lt.0).or.(ier.ne.0)) go to 1990
c
c  read in next line
 100   continue
       keywrd = ' '
       key    = ' '
       call getcom(prompt, iinp, string, comfil, icom, mfil, nfil)
       nline  = nline + 1
c      
       call fixstr(string,str,ilen,words,wrdsor,maxwrd,nwords)
       if ((ilen.le.2).or.(str.eq.'getcom_eof')) go to 100
       if ((words(1).eq.'end').or.(str.eq.'getcom_end')) go to 1000
       if (str.eq.'getcom_error') go to 1990
c      parse current set of keywords from line
 150   continue
       keywrd  = words(1)
       key     = keywrd(1:3)
       iwrds   = 2
c      inpfil,outfil,imucol,egrid,iatz
       if (keywrd.eq.'title') then 
          ntitle  = ntitle + 1
          call strclp(string,wrdsor(1),wrdsor(2),title(ntitle))
          iwrds = maxwrd + 1
       else if (key.eq.'out') then
          outfil = wrdsor(2)
       else if (key.eq.'xmu') then
          xmufil = wrdsor(2)
       else if (keywrd.eq.'isfeff') then
          call str2lg(words(2),isfeff,ier)
       else if (keywrd.eq.'iz') then
          call str2in(words(2),iatz,ier)
       else if (keywrd.eq.'mucol') then
          call str2in(words(2),imucol,ier)
       else if (keywrd.eq.'encol') then
          call str2in(words(2),iencol,ier)
       else if (keywrd.eq.'egrid') then
          call str2dp(words(2),egrid,ier)
       else if (keywrd.eq.'e0') then
          call str2dp(words(2),e0,ier)
       else if (keywrd.eq.'ewidth') then
          call str2dp(words(2),ewidth,ier)

       else if (keywrd.eq.'elow') then
          call str2dp(words(2),elow,ier)
       else if (keywrd.eq.'ehigh') then
          call str2dp(words(2),ehigh,ier)
       else if (keywrd.eq.'epad') then
          call str2dp(words(2),epad,ier)
       else if (keywrd.eq.'npad') then
          call str2in(words(2),npad,ier)
       else if (key.eq.'iz') then
          call str2at(words(2),iatz)
       else if (key.eq.'iprint') then
          call str2at(words(2),iprint)
       end if
       if (nwords.gt.iwrds) then
          do 450 i = 1, nwords
             words(i)  = words(i+iwrds)
             wrdsor(i) = wrdsor(i+iwrds)
 450      continue
          nwords = nwords - iwrds
          go to 150
       end if
       go to 100
       
 1000  continue 
       return
 1990  continue 
       call messag(' weird, fatal error trying to open file.')
       stop
       end
       subroutine str2at(str,iz)
c  given a string str that contains either an atomic number or
c  an atomic symbol, return the atomic number to iz.
c
       character*(*) str 
       integer  iz, ierr, iatsym
       logical  isnum
       external isnum, iatsym
       if (isnum(str))   then
          call str2in(str,iz,ierr)
          if (ierr.ne.0) iz = 0
       else
          iz = iatsym(str)
       end if
       return
c      end subroutine str2at
       end
       subroutine readmu
c        include "dkcom.f"
c#{dkcom.f:
       implicit none
       integer    mpts,mdoc,mtitle,mvarys, npts,ndoc,ntitle
       integer    iencol,imucol,iatz, npad, numvar
       parameter (mpts = 2**14, mdoc = 20, mtitle = 10, mvarys=20)
       double precision egrid, e0, elow, ehigh, ewidth
       double precision epad,  xvarys(mvarys)
       double precision energy(mpts), f2ex(mpts), f2cl(mpts)
       character*100    doc(mdoc), title(mtitle), versn*6
       character*100    inpfil, xmufil, outfil, label
       logical  active, isfeff
       integer  ne0, nelo, nehi, ne0ish, ne0dif, iprint
       common /dfkdat/  energy, f2ex, f2cl, xvarys, egrid, e0, elow, 
     $      ehigh,  ewidth, epad, npad,  npts, ndoc, ntitle, iencol, 
     $      imucol, ne0, nelo, nehi, ne0ish, ne0dif, iprint,
     $      iatz, numvar, active, isfeff
       common /dfkchr/  doc, title, label, inpfil, xmufil, outfil,
     $      versn
       save
c#dkcom.f}
       integer   ntmp, i, ipos,  nwords, ierr, iztmp, istrln
       character*10     words(10)
       double precision small, etmp(mpts), xmutmp(mpts)
       double precision e0tmp, e1, erange, e0inv, one
       parameter (small = 1.d-5,one=1.d0)
       logical   isf
       external  istrln
c read file
       e0tmp = 0.
       if (active) call askstr('** name for input xmu data',xmufil)
       isf = isfeff
cc       print*, ' readmu calls in2col'
       call in2col(active, xmufil, mdoc, mpts, iencol, imucol, 
     $             doc, ndoc, etmp, xmutmp, ntmp, isf)
cc       print*, ' readmu called in2col'
       if ((.not.active) .and. isf .and. (.not.isfeff)) then
          i = istrln(xmufil)
          call messag('  warning: read '//xmufil(1:i)//
     $         ' as a feff xmu.dat file')
       end if
       isfeff = isf
c pre-pad feff arrays for mu with zero:
c   npad   number of points to pre-pad with 0 
c   epad   energy grid for pre-padding        
       if (isfeff) then
          if (active) then
             call messag(' ')
             call messag(' Feff''s xmu.dat file may need '//
     $            '"padding" at low energies:')
             call askint('** number of points to pad with',npad)
             call askdp ('** Padding energy grid',epad)

          end if
          if ((npad+ntmp).gt.mpts)  npad = mpts - ntmp
          if (epad.le.small) epad = etmp(2) - etmp(1)
          do 40 i = ntmp, 1, -1 
             xmutmp(i+npad) = xmutmp(i)
             etmp(i+npad)   = etmp(i)
 40       continue 
          do 50 i = npad, 1, -1
             etmp(i) = etmp(i+1) - epad
             xmutmp(i) = 0
 50       continue 
          ntmp = ntmp + npad
       end if
c
c now guess iatz, e0, elow and ehigh
       call izgues(etmp,xmutmp,ntmp,e0tmp,iztmp)
       if (iatz.le.0)  then
          if (isfeff .and. (e0tmp.le.0)) then 
             call findee(ntmp, etmp, xmutmp, e0tmp) 
             call izgues(etmp,xmutmp,ntmp,e0tmp,iztmp)
          end if
          iatz  = iztmp
          if (iatz.le.0) iatz = 29
          if (active) call askint('** atomic number',iatz)
       end if
       if (e0.le.0) then
          if (active) call askdp('** E0 (in eV)',e0tmp)
          e0 = e0tmp
       end if
       if (active) then
          call messag(' ')
          call messag(' mu(E) needs to be put an even energy grid:')
          call askdp('** energy grid spacing (in eV)',egrid)
          call messag(' ')
          call messag(' For smoother results, mu(E) can be')
          call messag('     extrapolated past it''s input range:')
          call messag('  (elow = how far below the data'//
     $         ' range to extrapolate')
          call messag('  (ehigh= how far above the data'//
     $         ' range to extrapolate')
          call askdp('** elow  (in eV)',elow)
          call askdp('** ehigh (in eV)',ehigh)
          call messag(' ')
          call messag(' Setting up broadening of '//
     $         'Cromer-Liberman data')
          call askdp('** ewidth (in eV)',ewidth)

       end if
       erange = etmp(ntmp) + ehigh - (etmp(1) - elow)
       npts  = min ( mpts, 1 + int(erange / egrid) )
c interpolate onto even grid
c convert mu to f'',  by multiplying by energy (it will be rescaled by 
c another constant multiplicitave factor in dkfcn, so as to match the 
c CL f'', so we don't need to worry about the scale here) 
       e1   = etmp(1) - elow - egrid
       ipos = 1
       e0inv = 1 / max(one, e0)
       do 100 i = 1, npts
          energy(i)  = e1 + egrid * i
          call lintrp(etmp,xmutmp,ntmp,energy(i),ipos,f2ex(i))
          f2ex(i) = f2ex(i) * energy(i) * e0inv
 100   continue 

       return
       end
      subroutine in2col(active,filnam,mdoc,mpts,
     $      ix1,ix2, doc,ndoc,x1,x2,npts,isfeff)
c
c open and reads two columns from a multi-column data file.
c arguments:
c   filnam file name containing data           (in)
c   mdoc   max number of document lines to get (in)
c   mpts   max number of data elements to get  (in)
c   ix1    column to read array x1 from        (in)
c   ix2    column to read array x2 from        (in)
c   doc    array of document lines             (out)
c   ndoc   number of doc lines returned        (out)
c   x1     first array                         (out)
c   x2     second array                        (out)
c   npts   number of data points               (out)
c
       implicit none
       integer   ilen , istrln, j, i, maxwrd, ndoc, npts, iounit
       integer   iexist, ierr, nwords, idoc, id, mdoc,mpts,ncol
       integer   ix1, ix2, ixmax, ixmin
       parameter(maxwrd = 10)
       double precision   x1(mpts),x2(mpts), zero
       parameter(zero = 0)
       logical       isdat, ffhead, adddoc, comm, isfeff, active
       character*(*) filnam, doc(mdoc), commnt*4, ffstr*5,ffend*2
       character*30  words(maxwrd), str*100, file*100
       external      istrln, isdat
       data          commnt, iounit, adddoc /'#*%!', 0, .true./
       data          ffhead, ffstr,  ffend  /.false.,' feff','@#'/

       ncol = 3
       if (active) isfeff = .false.
c
       ixmax = max(ix1,ix2)
       ixmin = min(ix1,ix2)
       if (.not.active.and.
     $      (ixmin.le.0).or.(ixmax.gt.maxwrd)) go to 880
 10    format(a)
       file = filnam
 20    continue 
       ilen = istrln(file)
       if (ilen.le.0)  go to 890
c  open data file
       call openfl(iounit, file, 'old', iexist, ierr)
       if ((iexist.lt.0).or.(ierr.lt.0)) then
          if (.not.active) go to 900
          call messag(' couldn''t find file '//file(:ilen))
          call askstr(' type a new file name (or N to abort)',
     $         file)
          str = file
          call smcase(str,'n')
          if (str.eq.'n')  go to 999
          go to 20
       end if
c  initialize buffers
       do 80 j = 1, mdoc
          doc(j) = ' '
  80   continue
       do 90 j = 1, mpts
          x1(j) = zero
          x2(j) = zero
  90   continue
       do 100 i = 1, maxwrd
          words(i) = ' '
 100   continue
       idoc = 0
       id   = 0
c
c  get documents from header: up to ndoc
 200   continue
cc          print*, ' line 200', comm, ffhead
          comm = .false.
          read(iounit, 10, end = 920, err = 930) str
          call triml (str)
c  remove leading comments (followed by optional blanks) from str 
          if ( index(commnt, str(1:1)).ne.0 )  then
             comm     = .true.
             str(1:1) = ' '
             call triml(str)
          end if
c  if str is '----', stop adding lines to doc
          if (str(2:4) .eq. '---')  adddoc  = .false.
c  if the str is all numbers and we're not reading a 
c  feff header or a commented out lins, then this is data!
          if ((.not.(comm.or.ffhead)).and.(isdat(str))) goto 410
c  save str in doc if there's room
          ilen = istrln(str)
          if (adddoc .and. (idoc .lt. ndoc) .and. ilen.gt.0)  then
             idoc = idoc + 1
             doc(idoc) = str
          endif
c test for whether reading feff headers (lines may not be commented out,
c but will have '   feff ' in latter part of the first line, and the 
c magic '@#' characters just before numbers -- zany zabinsky!)
          if (idoc.eq.1)  then
             call smcase(str,'a')
             ffhead = (index(str(55:),ffstr).ne.0)
             isfeff = ffhead
             ix2 = 2
             if (ffhead) ix2 = 4
             if (active) then
                str = 'n'
                if (ffhead)  str = 'y'
                call askstr('** is this a feff xmu.dat file?',str)
                call smcase(str,'y')
                ffhead = (str.eq.'y') 
                isfeff = ffhead
                call messag(' ')
                call messag(' What columns are energy and mu(E) in?:')
                if (ffhead) then 
                   ix2 = 4
                call messag(' (Feff puts mu in column 4,'//
     $                  ' mu0 in column 5)')
                end if
 320            continue 
                call askint('** column for energy ',ix1)
                call askint('** column for mu ',ix2)
                ixmax = max(ix1,ix2)
                ixmin = min(ix1,ix2)
                if ((ixmin.le.0).or.(ixmax.gt.maxwrd)) then
                   call messag( '   something''s wrong with '//
     $                  'those values, try again ...')
                   go to 320
                end if
             end if
          end if
c  end first column check if feff xmu / getting of column numbers
          if (ffhead) ffhead = (str(ilen-1:).ne.ffend)
cc          print*, ' at  goto 200',  active
       
       goto 200
c      
c  read numerical data


cc       print*, ' line 400'
 400   continue
          read(iounit, 10, end = 500, err = 980) str
 410      continue 
          call triml (str)
          if (istrln(str).le.0) go to 400
          if (id.ge.mpts) go to 500
          id = id + 1
          nwords = maxwrd
          call untab(str)
          call bwords(str,nwords,words)
          if (nwords.le.1)      goto 940
          if (nwords.lt.ixmax)  goto 950
          if (id.eq.1) ncol = nwords
          if (ncol.ne.nwords)   goto 960
          call str2dp(words(ix1), x1(id), ierr) 
          if (ierr.ne.0)        goto 990
          call str2dp(words(ix2), x2(id), ierr) 
          if (ierr.ne.0)       goto 990
       goto 400
 500   continue
       npts = id 
       if (idoc.le.0) then
          ndoc   =  1
          doc(1) = 'in2col: no document line found'
       else
          ndoc = idoc
       end if
c      close data file and return
       close(iounit)
cc       print*, 'in2col done'
       return
c      error handling
 880   call messag( ' in2col:  selected columns out of range')
       go to 999
 890   call messag( ' in2col:  no file name given')
       go to 999
 900   call messag( ' in2col: could not find file')
       go to 990
 920   call messag( ' in2col: error reading document lines')
       go to 990
 930   call messag( ' in2col: unexpected end-of-file while '//
     $      'reading titles')
       go to 990
 940   call messag( ' in2col: too few columns of numbers !')
       go to 990
 950   call messag( ' in2col: fewer columns found than requested')
       go to 990
 960   call messag( ' in2col: number of columns changed !')
       go to 990
c      error at reading numerical data
 980   call messag( ' in2col: error reading numerical data.')
 990   call messag( ' in2col: error with file '//file(1:ilen) )
       close(iounit)
 999   continue 
       stop
c end subroutine in2col
       end
c       double precision function e0atom(iz,shell)
c       integer  iz, ishell
c       character*(*) shell, stmp*3
c       double precision edge(92,4)
c       data edge  /368*0/
c       stmp = shell
c       call smcase(stmp,'a')
c       ishell = 0
c       if (stmp.eq.'k')    ishell = 1
c       if (stmp.eq.'l1')   ishell = 2
c       if (stmp.eq.'l2')   ishell = 3
c       if (stmp.eq.'l3')   ishell = 4
c       e0atom = -1
c       if (.not.((ishell.eq.0).or.(iz.gt.92).or.(iz.le.0)))
c     $      e0atom = edge(iz,ishell)
c       return
c       end
c       
       subroutine izgues(energy,absorb,npts,e0,iz)
c  given a spectra of mu(e), guess the atomic number
c  only k and l shells are considered, though it could be expanded.
c  data used is taken from mcmaster.
       implicit none
       integer  npts, nedges, iz, nofx
       parameter  (nedges= 315)
       double precision  energy(npts), absorb(npts), e0,ex,edges(nedges)
       integer  iedge(nedges), i
       external nofx
       data (edges(i),i = 1, 196) / 0.014,0.025,0.049,0.050,0.055,0.063,
     $      0.072,0.073,0.087,0.099,0.100,0.112,0.118,0.135,0.136,0.153,
     $      0.162,0.164,0.188,0.193,0.200,0.202,0.238,0.248,0.251,0.284,
     $      0.287,0.295,0.297,0.341,0.346,0.350,0.399,0.400,0.402,0.404,
     $      0.454,0.461,0.463,0.512,0.520,0.531,0.537,0.574,0.584,0.604,
     $      0.639,0.650,0.682,0.686,0.707,0.720,0.754,0.778,0.793,0.842,
     $      0.855,0.867,0.872,0.929,0.932,0.952,1.012,1.021,1.044,1.072,
     $      1.100,1.115,1.142,1.196,1.218,1.249,1.302,1.305,1.325,1.360,
     $      1.414,1.436,1.477,1.530,1.550,1.560,1.596,1.653,1.675,1.726,
     $      1.782,1.805,1.839,1.863,1.920,1.940,2.007,2.065,2.080,2.149,
     $      2.156,2.216,2.223,2.307,2.371,2.373,2.465,2.472,2.520,2.532,
     $      2.625,2.677,2.698,2.793,2.822,2.838,2.866,2.967,3.003,3.043,
     $      3.146,3.173,3.202,3.224,3.330,3.351,3.412,3.524,3.537,3.605,
     $      3.607,3.727,3.730,3.806,3.929,3.938,4.018,4.038,4.132,4.156,
     $      4.238,4.341,4.381,4.465,4.493,4.557,4.612,4.698,4.781,4.852,
     $      4.939,4.965,5.012,5.100,5.188,5.247,5.359,5.452,5.465,5.483,
     $      5.624,5.713,5.724,5.891,5.965,5.987,5.989,6.165,6.208,6.267,
     $      6.441,6.460,6.540,6.549,6.717,6.722,6.835,6.977,7.013,7.112,
     $      7.126,7.243,7.312,7.428,7.515,7.618,7.709,7.737,7.790,7.931,
     $      8.052,8.071,8.252,8.333,8.358,8.376,8.581,8.648,8.708,8.919/
       data (edges(i),i = 197,315) / 8.943,8.979,9.047,9.244,9.265,
     $      9.395,9.561,9.618,9.659,9.752,9.881,9.978,10.116,10.204,
     $      10.349,10.367,10.488,10.534,10.739,10.870,10.871,11.104,
     $      11.136,11.215,11.272,11.542,11.564,11.680,11.868,11.918,
     $      11.957,12.098,12.284,12.384,12.525,12.657,12.658,12.824,
     $      12.964,13.035,13.273,13.418,13.424,13.474,13.733,13.892,
     $      14.209,14.322,14.353,14.612,14.698,14.846,15.198,15.200,
     $      15.344,15.708,15.860,16.105,16.300,16.385,17.080,17.167,
     $      17.334,17.998,18.053,18.055,18.986,19.692,19.999,20.470,
     $      20.947,21.045,21.756,22.117,22.263,23.095,23.220,24.350,
     $      25.514,26.711,27.940,29.200,30.491,31.813,33.169,34.582,
     $      35.985,37.441,38.925,40.444,41.991,43.569,45.184,46.835,
     $      48.520,50.240,51.996,53.789,55.618,57.486,59.390,61.332,
     $      63.314,65.351,67.414,69.524,71.676,73.872,76.112,78.395,
     $      80.723,83.103,85.528,88.006,90.527,98.417,109.649,115.603,
     $      121.760/

       data (iedge(i), i=1,315) / 1,2,12,12,3,12,13,13,13,14,14,4,14,
     $  15,15,15,16,16,5,16,17,17,17,18,18,6,18,19,19,19,20,20,21,20,
     $  7,21,22,22,21,23,23,22,8,24,24,23,25,25,24,9,26,26,25,27,27,
     $  26,28,10,28,27,29,29,28,30,30,11,29,31,31,30,32,32,31,12,33,
     $  33,32,34,34,33,35,13,35,34,36,36,35,37,14,37,36,38,38,37,39,
     $  15,39,38,40,40,41,39,41,16,42,40,42,43,41,43,17,44,42,44,45,
     $  43,45,46,18,44,46,47,45,47,48,46,19,48,49,47,50,49,48,20,51,
     $  50,49,52,51,50,21,53,52,51,54,53,52,22,55,54,53,56,55,54,23,
     $  57,56,55,58,57,59,56,24,58,60,57,59,61,25,58,62,60,59,63,61,
     $  26,60,64,62,61,65,63,27,62,66,64,63,67,65,28,68,64,66,69,65,
     $  67,70,29,66,71,68,67,72,69,30,68,73,70,69,74,71,31,70,75,72,
     $  71,76,32,73,77,72,74,78,73,33,79,75,74,80,76,75,81,34,77,76,
     $  82,78,83,77,35,79,78,80,36,79,86,81,80,82,37,81,83,82,38,90,
     $  83,39,92,86,40,94,86,41,90,42,90,92,43,92,44,94,94,45,46,47,
     $  48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,
     $  68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,86,90,92,94/

c  guess e0 from spectra 
       call findee(npts,energy,absorb,e0)
c  find closest energy in table
       ex = e0/1000
       iz = iedge(nofx(ex,edges,nedges))
       return
       end
       subroutine clcalc(iz, npts, energy, fp, fpp)
c cromer-libermann calculation of anomalous scattering factors 
c arguments:
c   iz      atomic number of element                       [in]
c   npts    number of elements in energy array             [in]
c   energy  array of energies at which to calculate f'/f'' [in]
c   fp      real part of anomalous scattering   (f')       [out]
c   fpp     imag part of anomalous scattering   (f'')      [out]
c
c notes: 
c   1  energy array is in eV
c   2  this code is based on, and modified from the cowan-brennan 
c      routines.  data statements were simplified and rearranged, 
c      code was cleaned up to be more in keeping with f77 standard
c
c  matthew newville oct 1996
       implicit none
       integer  nparms(92,24), norb(92), iz, i, j, k, npts
       integer  nparmz(24), norbz
       double precision  binden(92,24), xnrg(92,24,11), xsc(92,24,11)
       double precision     benaz(24),    xnrgz(24,11),   xscz(24,11)
       double precision  relcor(92), kpcor(92), xnrdat(5), kev2ry
       double precision  energy(*), fp(*), fpp(*), ener, f1, f2
       parameter (kev2ry = 0.02721d0)
c        include "cldata.f"
       data (xnrdat(i),i=1,5)/80.d0,26.7d0,8.9d0,3.0d0,1.0d0/
c
       data (norb(i), i=1,92) /2*1, 2*2, 2*3, 6*4, 5, 6,8*7, 8, 14*9,
     $      2*12,2*13,13*14,3*17,6*18,8*19,3*20,5*21,2*22,2*23,9*24/
c
       data binden( 1, 1), binden( 2, 1) / 14.d-3, 25.d-3/
       data (binden( 3,i),i=1, 2) / 5.4750d-02, 5.3400d-03/
       data (binden( 4,i),i=1, 2) / 0.1110d0,8.420d-03/
       data (binden( 5,i),i=1, 3) / 0.1880d0,1.347d-02, 4.7d-03/
       data (binden( 6,i),i=1, 3) / 0.2838d0,1.951d-02, 6.4d-03/
       data (binden( 7,i),i=1, 4) / 0.4016d0,2.631d-02, 9.2d-03,9.2d-03/
       data (binden( 8,i),i=1, 4) / 0.5320d0,2.370d-02, 7.1d-03,7.1d-03/
       data (binden( 9,i),i=1, 4) / 0.6854d0, 3.1000d-02, 8.6000d-03,
     $      8.6000d-03/
       data (binden(10,i),i=1, 4) / 0.8669d0  , 4.5000d-02, 1.8300d-02,
     $      1.8300d-02/
       data (binden(11,i),i=1, 4) / 1.0721d0  , 6.3300d-02, 3.1100d-02,
     $      3.1100d-02/
       data (binden(12,i),i=1, 4) / 1.3050d0  , 8.9400d-02, 5.1400d-02,
     $      5.1400d-02/
       data (binden(13,i),i=1, 5) / 1.5596d0  , 0.11770d0 , 7.3100d-02,
     $      7.3100d-02, 8.3757d-03/
       data (binden(14,i),i=1, 6) / 1.8389d0  , 0.14870d0 , 9.9200d-02,
     $      9.9200d-02, 1.1357d-02, 5.0831d-03/
       data (binden(15,i),i=1, 7) /  2.1455d0, 0.18930d0, 0.13220d0, 
     $      0.13220d0, 1.44615d-02, 6.38493d-03, 6.33669d-03/
       data (binden(16,i),i=1, 7) /  2.4720d0, 0.22920d0,  0.16480d0,
     $       0.16480d0,1.76882d-02, 7.81363d-03, 7.73488d-03/
       data (binden(17,i),i=1, 7) /  2.8224d0,0.2702d0,0.2016d0,
     $      0.2000d0,1.75000d-02, 6.80000d-03, 6.80000d-03/
       data (binden(18,i),i=1, 7) /  3.2029d0,0.3140d0,0.2473d0,
     $      0.2452d0,2.53000d-02, 1.24000d-02, 1.24000d-02/
       data (binden(19,i),i=1, 7) / 3.60740d0,0.37710d0,0.2963d0,
     $      0.2936d0,3.39000d-02,1.78000d-02,1.78000d-02/
       data (binden(20,i),i=1, 7) /  4.0381d0,0.43780d0,0.3500d0,
     $      0.3464d0,4.37000d-02,2.54000d-02,2.54000d-02/
       data (binden(21,i),i=1, 7) /  4.49280d0,0.50040d0,0.4067d0,
     $      0.40220d0,5.38000d-02,3.23000d-02,3.23009d-02/
       data (binden(22,i),i=1, 7) /  4.9664d0,0.5637d0,0.4615d0,
     $      0.4555d0,6.03000d-02, 3.46000d-02, 3.46000d-02/
       data (binden(23,i),i=1, 8)/  5.4651d0,0.6282d0,0.5205d0,
     $      0.5129d0,6.6500d-02,3.7800d-02,3.7800d-02,2.2000d-03/
       data (binden(24,i),i=1, 9)/  5.9892d0,0.6946d0,0.5837d0,0.5745d0,
     $      7.410d-02, 4.250d-02, 4.250d-02, 2.300d-03, 2.300d-03/
       data (binden(25,i),i=1, 9)/  6.539d0,0.769d0,0.6514d0,0.64030d0,
     $      8.3900d-02,4.8600d-02,4.8600d-02,7.2616d-03,7.1437d-03/
       data (binden(26,i),i=1, 9)/  7.112d0,0.8461d0,0.7211d0,0.7081d0,
     $      9.290d-02,5.400d-02,5.400d-02,3.560d-03,3.560d-03/
       data (binden(27,i),i=1, 9)/  7.7089d0,0.9256d0,0.7936d0,0.7786d0,
     $      0.10070d0,5.950d-02, 5.950d-02, 2.900d-03, 2.900d-03/
       data (binden(28,i),i=1, 9)/  8.3328d0,1.0081d0,0.8719d0,0.8547d0,
     $      0.11180d0,6.81d-02,6.81d-02,3.60d-03,3.60d-03/
       data (binden(29,i),i=1, 9)/  8.9789d0,1.0961d0,0.951d0,0.9311d0,
     $      0.1198d0,7.3600d-02,7.3600d-02,1.6000d-03,1.6000d-03/
       data (binden(30,i),i=1, 9)/  9.6589d0,1.1936d0,1.0428d0,1.0197d0,
     $      0.1359d0,8.66d-02,8.66d-02,8.10d-03,8.10d-03/
       data (binden(31,i),i=1, 9)/  10.367d0,1.2977d0,1.1423d0,1.1154d0,
     $      0.1581d0,0.1068d0,0.1029d0,1.74d-02,1.74d-02/
       data (binden(32,i),i=1, 9)/  11.1031d0,1.4143d0,1.2478d0,
     $      1.2167d0,0.1800d0,0.1279d0,0.1208d0,2.870d-02,2.870d-02/
       data (binden(33,i),i=1, 9)/  11.8667,1.5265,1.3586,1.3231,
     $      0.2035,0.1464,0.1405,4.12d-02,4.12d-02/
       data (binden(34,i),i=1, 9)/  12.6578,1.6539,1.4762, 1.4358,
     $      0.2315,0.1682,0.1619,5.67d-02,5.67d-02/
       data (binden(35,i),i=1, 9)/  13.4737,  1.782, 1.596, 1.5499,
     $      0.25650,0.1893,0.1815,7.01d-02,6.90d-02/
       data (binden(36,i),i=1, 9)/  14.3256,1.9210,1.7272,1.6749,
     $      0.28833,0.2227,0.2138,8.890d-02,8.890d-02/
       data (binden(37,i),i=1, 9)/  15.200, 2.0651, 1.8639, 1.8044,
     $      0.32210,0.24740,0.23850,0.11180,0.11030/
       data (binden(38,i),i=1,12)/  16.1046,2.2163,2.0068,1.9396,
     $      0.3575, 0.2798,0.2691,0.135,0.1331,
     $      3.77d-02, 1.99d-02,1.99d-02/
       data (binden(39,i),i=1,12)/  17.0384,2.3725,2.1555,2.080,
     $      0.3936,0.3124,0.3003,0.1596,0.1574,
     $      4.54d-02,2.56d-02,2.56d-02/
       data (binden(40,i),i=1,13)/  17.9976, 2.53160, 2.30671, 2.22230,
     $      0.43030,0.34420,0.33050,0.18240,0.18000,5.130d-02,
     $      2.870d-02,2.870d-02,4.0234d-03/
       data (binden(41,i),i=1,13)/  18.9856, 2.6977, 2.4647, 2.3705,
     $      0.46840,0.37840,0.36300,0.2074,0.2046,5.810d-02,
     $      3.390d-02,3.390d-02,3.20d-03/
       data (binden(42,i),i=1,14)/  19.9995, 2.8655, 2.6251, 2.5202,
     $      0.50460,0.40970,0.39230,0.23030,0.2270,6.180d-02,
     $      3.48d-02,3.48d-02,1.80d-03,1.80d-03/
       data (binden(43,i),i=1,14)/  21.0440, 3.0425, 2.7932, 2.6769,
     $      0.54760,0.44490,0.42500,0.25640,0.25290,6.840d-02,
     $      3.890d-02,3.890d-02,7.012d-03,6.729d-03/
       data (binden(44,i),i=1,14)/  22.1172, 3.2240, 2.9669, 2.8379,
     $      0.5850,0.4828,0.4606,0.2836, 0.2794,
     $      7.490d-02,4.301d-02,4.301d-02,2.000d-03,2.000d-03/
       data (binden(45,i),i=1,14)/ 23.2199, 3.41190, 3.14610, 3.0038,
     $      0.62710,0.52100,0.49620,0.31170,0.3070,8.10d-02,4.79d-02,
     $      4.79d-02,2.50d-03,2.50d-03/
       data (binden(46,i),i=1,14)/ 24.3503,3.6043,3.3303,3.1733,0.6699,
     $      0.5591,0.5315,0.3400,0.3347,8.640d-02,5.110d-02,
     $      5.110d-02,5.4466d-03,5.0184d-03/
       data (binden(47,i),i=1,14)/ 25.514,3.8058,3.5237,3.3511,0.7175,
     $      0.6024,0.5714,0.3728,0.3667,9.520d-02,6.260d-02,
     $      5.590d-02,3.30d-03,3.30d-03/
       data (binden(48,i),i=1,14)/ 26.7112,4.0180,3.7270,3.5375,0.7702,
     $      0.6507,0.6165,0.4105,0.4037,0.1076,6.69d-02,
     $      6.69d-02,9.30d-03,9.30d-03/
       data (binden(49,i),i=1,14)/ 27.9399,4.2375,3.9380,3.7301,0.8256,
     $      0.7022,0.6643,0.4508,0.4431,0.1219,7.74d-02,7.74d-02,
     $      1.62d-02, 1.62d-02/
       data (binden(50,i),i=1,14)/ 29.200,4.4647,4.1561,3.9288,0.8838,
     $      0.7564,0.7144,0.4933,0.4848,0.1365,8.86d-02,
     $      8.86d-02,2.39d-02,2.39d-02/
       data (binden(51,i),i=1,14)/ 30.4912,4.6983,4.3804,4.1322,
     $      0.9437,0.8119,0.7656,0.5369,0.5275,0.1520,9.840d-02,
     $      9.840d-02,3.14d-02,3.14d-02/
       data (binden(52,i),i=1,14)/ 31.8138,4.9392,4.6120,4.3414,
     $      1.0060,0.8697,0.8187,0.5825,0.5721,0.1683,0.1102,0.1102,
     $      3.980d-02, 3.980d-02/
       data (binden(53,i),i=1,14)/ 33.1694,5.1881,4.8521,4.5571,1.0721,
     $      0.9305,0.8746,0.6313,0.6194,0.1864,0.1227,0.1227,
     $      4.96d-02,4.96d-02/
       data (binden(54,i),i=1,14)/ 34.5614,5.4528,5.1037,4.7822,1.1446,
     $      0.9990,0.9370,0.6854,0.6723,0.2081,0.1467,0.1467,
     $      6.40d-02,6.40d-02/
       data (binden(55,i),i=1,17)/ 35.9846,5.7143,5.3594,5.0119,1.2171,
     $      1.0650,0.9976,0.7395,0.7255,0.2308,0.1723,0.1616,7.88d-02,
     $      7.65d-02,2.27d-02,1.31d-02,1.14d-02/
       data (binden(56,i),i=1,17)/ 37.4406,5.9888,5.6236,5.2470,1.2928,
     $      1.1367,1.0621,0.7961,0.7807,0.2530,0.1918,0.1797,
     $      9.250d-02,8.990d-02,3.901d-02,1.656d-02,1.460d-02/
       data (binden(57,i),i=1,17)/ 38.9246,6.2663,5.8906,5.4827,1.3613,
     $      1.2044,1.1234,0.8485,0.8317,0.2704,0.2058,0.1914,9.89d-02,
     $      9.89d-02,3.23d-02,1.44d-02,1.44d-02/
       data (binden(58,i),i=1,18)/ 40.443,6.5488,6.1642,5.7234,1.4346,
     $      1.2728,1.1854,0.9013,0.8833,0.2896,0.2233,0.2072,0.101,
     $      0.101,8.59d-02,3.78d-02, 1.98d-02, 1.98d-02/
       data (binden(59,i),i=1,18)/ 41.991,6.8348,6.4404,5.9643,1.5110,
     $      1.3374,1.2422,0.9511,0.9310,0.3045,0.2363,0.2176,0.1132,
     $      0.1132,3.50d-03,3.74d-02,2.23d-02,2.23d-02/
       data (binden(60,i),i=1,18)/ 43.5689,7.1260,6.7215,6.2079,1.5753,
     $      1.4028,1.2974,0.9995,0.9777,0.3152,0.2433,0.2246,0.1175,
     $      0.1175,3.00d-03,3.75d-02,2.11d-02,2.11d-02/
       data (binden(61,i),i=1,18)/ 45.184,7.4279,7.0128,6.4593,1.6464,
     $      1.4714,1.3569,1.0515,1.0269,0.3304,0.2544,0.2360,0.1204,
     $      0.1204,4.00d-03,3.75d-02,2.11d-02,2.11d-02/
       data (binden(62,i),i=1,18)/ 46.8342, 7.7368,7.3118,6.7162,1.7228,
     $      1.5407,1.4198,1.1060,1.0802,0.3457,0.2656,0.2474,0.1290,
     $      0.1290,5.50d-03,3.74d-02,2.13d-02,2.13d-02/
       data (binden(63,i),i=1,18)/ 48.519,8.0520,7.6171,6.9769,1.8000,
     $      1.6139,1.4806,1.1606,1.1309,0.3602,0.2839,0.2566,0.1332,
     $      0.1332,2.9115d-03,3.18d-02,2.20d-02,2.20d-02/
       data (binden(64,i),i=1,19)/ 50.2391,8.3765,7.9302,7.2428,1.8808,
     $      1.6883,1.5440,1.2172,1.1852,0.3758,0.2885,0.2709,0.1405,
     $      0.1405,9.2794d-03,8.5242d-03,3.61d-02,2.03d-02,2.03d-02/
       data (binden(65,i),i=1,19)/ 51.9957,8.7080,8.2516,7.5140,1.9675,
     $      1.7677,1.6113,1.2750,1.2412,0.3979,0.3102,0.2850,0.1470,
     $      0.1470,9.40d-03,8.60d-03,3.90d-02,2.54d-02,2.54d-02/
       data (binden(66,i),i=1,19)/ 53.7885,9.0458,8.5806,7.7901,2.0468,
     $      1.8418,1.6756,1.3325,1.2949,0.4163,0.3318,0.2929,0.1542,
     $      0.1542,4.20d-03,4.20d-03,6.29d-02,2.63d-02,2.63d-02/
       data (binden(67,i),i=1,19)/ 55.6177,9.3942,8.9178,8.0711,2.1283,
     $      1.9228,1.7412,1.3915,1.3514,0.4357,0.3435,0.3066,0.1610,
     $      0.1610,3.70d-03,3.70d-03,5.12d-02,2.03d-02,2.03d-02/
       data (binden(68,i),i=1,19)/ 57.4855,9.7513,9.2643,8.3579,2.2065,
     $      2.0058,1.8118,1.4533,1.4093,0.4491,0.3662,0.3200,0.1767,
     $     0.1676,4.30d-03,4.30d-03,5.98d-02,2.94d-02,2.94d-02/
       data (binden(69,i),i=1,19)/ 59.3896,10.1157,9.6169,8.6480,2.3068,
     $      2.0898,1.8845,1.5146,1.4677,0.4717,0.3859,0.3366,0.1796,
     $      0.1796,5.30d-03,5.30d-03,5.32d-02,3.23d-02,3.23d-02/
       data (binden(70,i),i=1,19)/ 61.3323,10.4864,9.9782,8.9436,2.3981,
     $      2.1730,1.9498,1.5763,1.5278,0.4872,0.3967,0.3435,
     $      0.1981,0.1849,6.30d-03,6.30d-03,5.41d-02,2.34d-02,2.34d-02/
       data (binden(71,i),i=1,19)/ 63.3138,10.8704,10.3486,9.2441,
     $      2.4912,2.2634,2.0236,1.6394,1.5885,0.5062,0.4101,0.3593,
     $      0.2048,0.1950,6.90d-03,6.90d-03,5.68d-02,2.80d-02,2.80d-02/
       data (binden(72,i),i=1,20)/ 65.3508,11.2707,10.7394,9.5607,
     $      2.6009,2.3654,2.1076,1.7164,1.6617,0.5381,0.4370,0.3804,
     $      0.2238,0.2137,1.71d-02,1.71d-02,6.49d-02,3.81d-02,
     $      3.06d-02,5.00d-03/
       data (binden(73,i),i=1, 20)/ 67.4164,11.6815,11.1361,9.8811,
     $      2.7080,2.4687,2.1940,1.7932,1.7351,0.5655,0.4648,0.4045,
     $      0.2413,0.2293,2.50d-02,2.50d-02,7.11d-02,4.49d-02,
     $      3.64d-02,5.70d-03/
       data (binden(74,i),i=1,20)/ 69.525,12.0998,11.5440,10.2068,
     $      2.81960,2.57490,2.2810,1.8716,1.8092,0.5950,0.4916,0.4253,
     $      0.2588,0.2454,3.65d-02,3.36d-02,7.71d-02,4.68d-02,
     $      3.56d-02,6.10d-03/
       data (binden(75,i),i=1,21)/ 71.6764,12.5267,11.9587,10.5353,
     $      2.9317,2.6816,2.3673,1.9489,1.8829,0.6250,0.5179,0.4444,
     $      0.2737,0.2602,4.06d-02,4.06d-02,8.28d-02,4.56d-02,
     $      3.46d-02,6.063d-03,5.209d-03/
       data (binden(76,i),i=1,21)/ 73.8708,12.9680,12.3850,10.8709,
     $      3.0485,2.7922,2.4572,2.0308,1.9601,0.6543,0.5465,0.4682,
     $      0.2894,0.2728,4.63d-02,4.63d-02,8.37d-02,5.80d-02,
     $      4.54d-02,7.0526d-03,6.0279d-03/
       data (binden(77,i),i=1,21)/ 76.1110,13.4185,12.8241,11.2152,
     $      3.1737,2.9087,2.5507,2.1161,2.0404,0.6901,0.5771,0.4943,
     $      0.3114,0.2949,6.34d-02,6.05d-02,9.52d-02,6.30d-02,
     $      5.05d-02,8.0627d-03,6.8546d-03/
       data (binden(78,i),i=1,21)/ 78.3948,13.8799,13.2726,11.5637,
     $      3.2960,3.0265,2.6454,2.2019,2.1216,0.7220,0.6092,0.5190,
     $      0.3308,0.3133,7.43d-02,7.11d-02,0.1017,6.53d-02,
     $      5.17d-02,7.44d-03,6.125d-03/
       data (binden(79,i),i=1,21)/ 80.7249,14.3528,13.7336,11.9187,
     $      3.4249,3.1478,2.7430,2.2911,2.2057,0.7588,0.6437,0.5454,
     $      0.3520,0.3339,8.64d-02,8.28d-02,0.1078,7.17d-02,5.37d-02,
     $      8.308d-03,6.790d-03/
       data (binden(80,i),i=1,22)/ 83.1023,14.8393,14.2087,12.2839,
     $      3.5616,3.2785,2.8471,2.3849,2.2949,0.8003,0.6769,0.5710,
     $      0.3783,0.3598,0.1022,9.85d-02,0.1203,8.05d-02,5.76d-02,
     $      6.40d-03,6.40d-03,7.714d-03/
       data (binden(81,i),i=1,22)/ 85.5304,15.3467,14.6979,12.6575,
     $      3.7041,3.4157,2.9566,2.4851,2.3893,0.8455,0.7213,0.6090,
     $      0.4066,0.3862,0.1228,0.1185,0.1363,9.96d-02,7.54d-02,
     $      1.53d-02,1.31d-02,9.665d-03/
       data (binden(82,i),i=1,23)/ 88.005,15.8608,15.2000,13.0352,
     $      3.8507,3.5542,3.0664,2.5856,2.4840,0.8936,0.7639,0.6445,
     $      0.4352,0.4129,0.1429,0.1381,0.1473,0.1048,8.60d-02,
     $      2.18d-02,1.92d-02,1.17d-02,4.912d-03/
       data (binden(83,i),i=1,23)/ 90.526,16.3875,15.7111,13.4186,
     $      3.9991,3.6963,3.1769,2.6876,2.5796,0.9382,0.8053,0.6789,
     $      0.4636,0.4340,0.1619,0.1574,0.1593,0.1168,9.28d-02,
     $      2.65d-02,2.44d-02,1.423d-02,6.179d-03/
       data (binden(84,i),i=1,24)/ 93.105,16.9393,16.2443,13.8138,
     $      4.14940,3.8541,3.3019,2.7980,2.6830,0.9953,0.8510,0.7050,
     $      0.5002,0.4735,0.1753,0.1694,0.1709,0.1257,9.83d-02,
     $      3.14d-02,3.14d-02,1.678d-02,7.560d-03,5.395d-03/
       data (binden(85,i),i=1,24)/ 95.7299,17.4930,16.7847,14.2135,
     $      4.317,4.008,3.426,2.9087,2.7867,1.0420,0.8860,0.7400,
     $      0.5332,0.4754,0.1971,0.1906,0.1856,0.1385,0.1084,4.16d-02,
     $      3.766d-02,1.934d-02,9.031d-03,6.245d-03/
       data (binden(86,i),i=1,24)/ 98.404,18.049,17.337,14.619,4.482,
     $      4.1590,3.5380,3.0215,2.8924,1.0970,0.9290,0.7680,0.5666,
     $      0.5370,0.2196,0.2126,0.2008,0.1518,0.1188,4.87d-02,
     $      4.426d-02,2.194d-02,1.057d-02,7.126d-03/
       data (binden(87,i),i=1,24)/ 101.137,18.6390,17.9065,15.0312,
     $      4.6520,4.3270,3.6630,3.1362,2.9997,1.1530,0.9800,0.8100,
     $      0.6033,0.5770,0.2465,0.2389,0.2200,0.1690,0.1329,5.954d-02,
     $      5.455d-02,2.787d-02,1.516d-02,1.061d-02/
       data (binden(88,i),i=1,24)/ 103.922,19.2367,18.4843,15.4444,
     $      4.8220,4.4895,3.7918,3.2484,3.1049,1.2084,1.0576,0.8791,
     $      0.6359,0.6027,0.2989,0.2989,0.2544,0.2004,0.1528,
     $      6.72d-02,6.72d-02,4.35d-02,1.88d-02,1.88d-02/
       data (binden(89,i),i=1,24)/ 106.755,19.8400,19.0832,15.8710,
     $      5.0021,4.6560,3.9090,3.3703,3.2190,1.2690,1.0800,0.8900,
     $      0.6750,0.6370,0.3039,0.2952,0.2614,0.2063,0.1632,8.32d-02,
     $      7.70d-02,4.05d-02,2.52d-02,1.84d-02/
       data (binden(90,i),i=1,24)/ 109.651,20.4721,19.6932,16.3003,
     $      5.1823,4.8304,4.0461,3.4909,3.3320,1.3296,1.1682,0.9674,
     $      0.7141,0.6764,0.3445,0.3352,0.2903,0.2295,0.1818,9.43d-02,
     $      8.79d-02,5.95d-02,4.90d-02,4.30d-02/
       data (binden(91,i),i=1,24)/ 112.601,21.1046,20.3137,16.7331,
     $      5.3669,5.0009,4.1738,3.6112,3.4418,1.3871,1.2243,1.0067,
     $      0.7434,0.7082,0.3712,0.3595,0.3096,0.2336,0.1831,9.66d-02,
     $      8.92d-02,4.54d-02,2.85d-02,2.03d-02/
       data (binden(92,i),i=1,24)/ 115.606,21.7574,20.9476,17.1663,
     $      5.5480,5.1822,4.3034,3.7276,3.5517,1.4408,1.2726,1.0449,
     $      0.7804,0.7377,0.3913,0.3809,0.3237,0.2593,0.1951,0.1050,
     $      9.63d-02,7.07d-02,4.23d-02,3.23d-02/
c
       data (kpcor(i),i=3,92) / 1.d-3, 0.d-3, 1.d-3, 1.d-3, 2.d-3,
     $      3.d-3, 4.d-3, 4.d-3, 6.d-3, 8.d-3, 8.d-3, 1.1d-2,
     $      1.2d-2, 1.4d-2, 1.7d-2, 2.d-2, 2.2d-2, 2.5d-2, 2.8d-2,
     $      3.1d-2, 3.5d-2, 3.9d-2, 4.2d-2, 4.8d-2, 5.2d-2, 5.7d-2,
     $      6.1d-2, 6.7d-2, 7.3d-2, 7.9d-2, 8.5d-2, 9.2d-2, 9.9d-2,
     $      1.06d-1, 1.14d-1, 1.22d-1, 1.3d-1, 1.38d-1, 1.47d-1,
     $      1.56d-1, 1.66d-1, 1.75d-1, 1.86d-1, 1.96d-1, 2.07d-1,
     $      2.19d-1, 2.3d-1, 2.42d-1, 2.55d-1, 2.67d-1, 2.81d-1,
     $      2.94d-1, 3.08d-1, 3.23d-1, 3.38d-1, 3.54d-1, 3.69d-1,
     $      3.86d-1, 4.02d-1, 4.19d-1, 4.37d-1, 4.55d-1, 4.74d-1,
     $      4.93d-1, 5.12d-1, 5.32d-1, 5.53d-1, 5.74d-1, 5.96d-1,
     $      6.17d-1, 6.40d-1, 6.63d-1, 6.87d-1, 7.11d-1, 7.36d-1,
     $      7.62d-1, 7.88d-1, 8.14d-1, 8.42d-1, 8.70d-1, 8.99d-1,
     $      9.28d-1, 9.57d-1, 9.88d-1, 1.018d0,1.050d0,1.083d0,
     $      1.115d0,1.149d0,1.184d0/
c
       data (relcor(i),i=3,92) / 1.d-3, 1.d-3, 2.d-3, 3.d-3, 5.d-3,
     $      7.d-3, 9.d-3, 1.1d-2, 1.4d-2, 1.8d-2, 2.1d-2, 2.6d-2,
     $      3.0d-2, 3.5d-2, 4.1d-2, 4.7d-2, 5.3d-2, 6.0d-2, 6.8d-2,
     $      7.5d-2, 8.4d-2, 9.3d-2, 0.102, 0.113, 0.123, 0.135, 0.146,
     $      0.159, 0.172, 0.186, 0.200, 0.215, 0.231, 0.247, 0.264,
     $      0.282, 0.300, 0.319, 0.338, 0.359, 0.380, 0.401, 0.424,
     $      0.447, 0.471, 0.496, 0.521, 0.547, 0.575, 0.602, 0.631,
     $      0.660, 0.690, 0.721, 0.753, 0.786, 0.819, 0.854, 0.8899,
     $      0.9252, 0.9622, 1.000, 1.039, 1.079, 1.119, 1.161, 1.204,
     $      1.248, 1.293, 1.338, 1.385, 1.433, 1.482, 1.532, 1.583,
     $      1.636, 1.689, 1.743, 1.799, 1.856, 1.914, 1.973, 2.033,
     $      2.095, 2.157, 2.221, 2.287, 2.353, 2.421, 2.490/
c
      data (nparms( 3, i), i=1, 2) /2*10/
      data (nparms( 4, i), i=1, 2) /2*10/
      data (nparms( 5, i), i=1, 3) /3*10/
      data (nparms( 6, i), i=1, 3) /3*10/
      data (nparms( 7, i), i=1, 4) /4*10/
      data (nparms( 8, i), i=1, 4) /4*10/
      data (nparms( 9, i), i=1, 4) /4*10/
      data (nparms(10, i), i=1, 4) /4*10/
      data (nparms(11, i), i=1, 4) /11, 3*10/
      data (nparms(12, i), i=1, 4) /11, 3*10/
      data (nparms(13, i), i=1, 5) /11, 4*10/
      data (nparms(14, i), i=1, 6) /11, 5*10/
      data (nparms(15, i), i=1, 7) /11, 6*10/
      data (nparms(16, i), i=1, 7) /11, 6*10/
      data (nparms(17, i), i=1, 7) /11, 6*10/
      data (nparms(18, i), i=1, 7) /11, 6*10/
      data (nparms(19, i), i=1, 7) /11, 6*10/
      data (nparms(20, i), i=1, 7) /11, 6*10/
      data (nparms(21, i), i=1, 7) /11, 6*10/
      data (nparms(22, i), i=1, 7) /11, 6*10/
      data (nparms(23, i), i=1, 8) /11, 7*10/
      data (nparms(24, i), i=1, 9) /11, 8*10/
      data (nparms(25, i), i=1, 9) /11, 8*10/
      data (nparms(26, i), i=1, 9) /11, 8*10/
      data (nparms(27, i), i=1, 9) /11, 8*10/
      data (nparms(28, i), i=1, 9) /2*11, 7*10/
      data (nparms(29, i), i=1, 9) /2*11, 7*10/
      data (nparms(30, i), i=1, 9) /4*11, 5*10/
      data (nparms(31, i), i=1, 9) /4*11, 5*10/
      data (nparms(32, i), i=1, 9) /4*11, 5*10/
      data (nparms(33, i), i=1, 9) /4*11, 5*10/
      data (nparms(34, i), i=1, 9) /4*11, 5*10/
      data (nparms(35, i), i=1, 9) /4*11, 5*10/
      data (nparms(36, i), i=1, 9) /4*11, 5*10/
      data (nparms(37, i), i=1, 9) /4*11, 5*10/
      data (nparms(38, i), i=1,12) /4*11, 8*10/
      data (nparms(39, i), i=1,12) /4*11, 8*10/
      data (nparms(40, i), i=1,13) /4*11, 9*10/
      data (nparms(41, i), i=1,13) /4*11, 9*10/
      data (nparms(42, i), i=1,14) /4*11, 10*10/
      data (nparms(43, i), i=1,14) /4*11, 10*10/
      data (nparms(44, i), i=1,14) /4*11, 10*10/
      data (nparms(45, i), i=1,14) /4*11, 10*10/
      data (nparms(46, i), i=1,14) /4*11, 10*10/
      data (nparms(47, i), i=1,14) /4*11, 10*10/
      data (nparms(48, i), i=1,14) /4*11, 10*10/
      data (nparms(49, i), i=1,14) /4*11, 10*10/
      data (nparms(50, i), i=1,14) /4*11, 10*10/
      data (nparms(51, i), i=1,14) /4*11, 10*10/
      data (nparms(52, i), i=1,14) /5*11, 9*10/
      data (nparms(53, i), i=1,14) /5*11, 9*10/
      data (nparms(54, i), i=1,14) /5*11, 9*10/
      data (nparms(55, i), i=1,17) /6*11, 11*10/
      data (nparms(56, i), i=1,17) /7*11, 10*10/
      data (nparms(57, i), i=1,17) /7*11, 10*10/
      data (nparms(58, i), i=1,18) /8*11, 10*10/
      data (nparms(59, i), i=1,18) /7*11, 11*10/
      data (nparms(60, i), i=1,18) /7*11, 11*10/
      data (nparms(61, i), i=1,18) /9*11, 9*10/
      data (nparms(62, i), i=1,18) /9*11, 9*10/
      data (nparms(63, i), i=1,18) /9*11, 9*10/
      data (nparms(64, i), i=1,19) /9*11, 10*10/
      data (nparms(65, i), i=1,19) /9*11, 10*10/
      data (nparms(66, i), i=1,19) /9*11, 10*10/
      data (nparms(67, i), i=1,19) /9*11, 10*10/
      data (nparms(68, i), i=1,19) /9*11, 10*10/
      data (nparms(69, i), i=1,19) /9*11, 10*10/
      data (nparms(70, i), i=1,19) /9*11, 10*10/
      data (nparms(71, i), i=1,19) /9*11, 10*10/
      data (nparms(72, i), i=1,20) /9*11, 11*10/
      data (nparms(73, i), i=1,20) /9*11, 11*10/
      data (nparms(74, i), i=1,20) /9*11, 11*10/
      data (nparms(75, i), i=1,21) /9*11, 12*10/
      data (nparms(76, i), i=1,21) /9*11, 12*10/
      data (nparms(77, i), i=1,21) /9*11, 12*10/
      data (nparms(78, i), i=1,21) /9*11, 12*10/
      data (nparms(79, i), i=1,21) /10, 8*11, 12*10/
      data (nparms(80, i), i=1,22) /10, 8*11, 13*10/
      data (nparms(81, i), i=1,22) /10, 8*11, 13*10/
      data (nparms(82, i), i=1,23) /10, 8*11, 14*10/
      data (nparms(83, i), i=1,23) /10, 8*11, 14*10/
      data (nparms(84, i), i=1,24) /10, 8*11, 15*10/
      data (nparms(85, i), i=1,24) /10, 9*11, 14*10/
      data (nparms(86, i), i=1,24) /10, 9*11, 14*10/
      data (nparms(87, i), i=1,24) /10, 9*11, 14*10/
      data (nparms(88, i), i=1,24) /10, 10*11, 13*10/
      data (nparms(89, i), i=1,24) /10, 10*11, 13*10/
      data (nparms(90, i), i=1,24) /10, 10*11, 13*10/
      data (nparms(91, i), i=1,24) /10, 11*11, 12*10/
      data (nparms(92, i), i=1,24) /10, 11*11, 12*10/
c
      data (xsc( 3, 1,i),i=1,10)/1.301553100d-03,5.167718977d-02,
     $    2.04572558, 73.6826706, 2367.26001, 6.531799585d-02,
     $    2174.78979, 189729.859, 1618910.88, 3022227.00/
      data (xsc( 3, 2,i),i=1,10)/2.456936636d-05,8.661831380d-04,
     $   3.219022229d-02, 1.14365172, 35.4625931, 2.25543308,
     $    17745.8359, 440576.219, 1333729.63, 1448481.13/
      data (xsc( 4, 1,i),i=1,10)/5.501731299d-03,0.216350690,
     $   8.28356647, 277.734161, 7976.12500,2.560380660d-02,
     $    866.962646, 81105.0859, 771925.063, 2051785.63/
      data (xsc( 4, 2,i),i=1,10)/2.081731509d-04,7.329026237d-03,
     $   0.263835013, 8.65200520, 237.105286, 4.02921534,
     $    31112.8418, 621490.375, 1648233.50, 1031229.06/
      data (xsc( 5, 1,i),i=1,10)/1.651980355d-02,0.639404237,
     $   23.6173916, 741.657715, 19577.5059,1.335961837d-02,
     $    447.895050, 43871.5781, 435450.094, 1167093.38/
      data (xsc( 5, 2,i),i=1,10)/8.280635811d-04,2.931262553d-02,
     $   1.02559197, 31.2025394, 776.768555, 3.39596200,
     $    26979.2715, 581240.375, 1365937.50, 870618.875/
      data (xsc( 5, 3,i),i=1,10)/1.498534630d-07,1.311181040d-05,
     $   1.204593806d-03,0.104659230, 7.67965651,0.400328189,
     $    30321.8242, 1377606.13, 6894477.00, 14448549.0/
      data (xsc( 6, 1,i),i=1,10)/4.022771120d-02, 1.52750432,
     $   54.3804855, 1610.34399, 39562.0547,8.320189081d-03,
     $    275.130463, 27737.3262, 281872.813, 765563.438/
      data (xsc( 6, 2,i),i=1,10)/2.234945307d-03,7.857172936d-02,
     $   2.65592504, 75.4173965, 1707.09705, 2.68837976,
     $    21804.5703, 492388.406, 1077516.38, 678007.188/
      data (xsc( 6, 3,i),i=1,10)/1.561928684d-06,1.310063381d-04,
     $   1.182175893d-02,0.941143930, 63.7416344, 1.06329751,
     $    76115.4297, 3070108.00, 11207961.0, 18938980.0/
      data (xsc( 7, 1,i),i=1,10)/8.473966271d-02, 3.15485168,
     $   108.397171, 3054.15259, 70342.9141,5.561249331d-03,
     $    182.452774, 18816.3184, 196109.391, 545683.125/
      data (xsc( 7, 2,i),i=1,10)/4.933742341d-03,0.170914933,
     $   5.56366348, 148.861649, 3093.78003, 2.19790149,
     $    17981.0859, 406345.625, 854337.875, 509074.750/
      data (xsc( 7, 3,i),i=1,10)/5.528737347d-06,4.511051520d-04,
     $   3.958846256d-02, 2.99486256, 182.204178,0.817081749,
     $    60970.3750, 2508748.50, 7526410.50, 10705870.0/
      data (xsc( 7, 4,i),i=1,10)/2.359686050d-06,2.124716120d-04,
     $   1.939095370d-02, 1.48126984, 90.3186340,0.402362198,
     $    30338.6758, 1251751.25, 3764252.50, 5362577.00/
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     $   194.312134, 5221.68848, 111657.734,4.204052500d-03,
     $    135.399689, 14075.4473, 147497.984, 417832.938/
      data (xsc( 8, 2,i),i=1,10)/9.546677582d-03,0.325384855,
     $   10.1911001, 256.266083, 4902.52197, 5.65027618,
     $    33413.8359, 514644.063, 839019.875, 466361.438/
      data (xsc( 8, 3,i),i=1,10)/1.560978126d-05,1.245745225d-03,
     $   0.105102435, 7.58270359, 419.397400, 5.73374319,
     $    230141.391, 3959252.50, 8621531.00, 10632627.0/
      data (xsc( 8, 4,i),i=1,10)/1.317946135d-05,1.174610457d-03,
     $   0.102651693, 7.48369217, 415.102356, 5.65493631,
     $    228981.328, 3953836.50, 8638009.00, 10673776.0/
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     $   322.387848, 8296.84570, 164967.891,3.362095449d-03,
     $    102.271927, 10743.9775, 113532.219, 328530.594/
      data (xsc( 9, 2,i),i=1,10)/1.684946194d-02,0.564888954,
     $   17.0781956, 405.708954, 7241.59912, 4.16125727,
     $    25509.5801, 409591.969, 663627.438, 342294.719/
      data (xsc( 9, 3,i),i=1,10)/3.755814032d-05,2.953280695d-03,
     $   0.240616351, 16.3673668, 847.311951, 6.02639341,
     $    224444.438, 3326680.75, 6272801.50, 6917325.50/
      data (xsc( 9, 4,i),i=1,10)/4.756415365d-05,4.174075089d-03,
     $   0.351481318, 24.1645908, 1255.78772, 8.86773872,
     $    334560.344, 4983429.00, 9439702.00, 10439668.0/
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     $   504.382843, 12496.9648, 235837.344,2.751233522d-03,
     $    77.5974884, 8264.11914, 88570.9688, 262354.688/
      data (xsc(10, 2,i),i=1,10)/2.783099376d-02,0.915888429,
     $   26.7597961, 604.638611, 10104.3848, 2.09819627,
     $    14937.3867, 281951.719, 503242.344, 240853.344/
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     $   0.495196134, 31.8960037, 1569.13635,0.647712648,
     $    45953.0586, 1562452.63, 3068620.50, 2868416.00/
      data (xsc(10, 4,i),i=1,10)/1.363403426d-04,1.177385636d-02,
     $   0.960985005, 62.6071243, 3095.17505, 1.25661778,
     $    91011.9609, 3113751.25, 6153211.00, 5780000.50/
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     $   749.831604, 17837.6504,0.0000, 40.4996109,
     $    5139.83252, 44760.4258, 137345.703, 242031.281, 194894.047/
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     $   41.7576790, 896.968445, 13934.4736, 1.17296302,
     $    9320.54199, 201357.344, 518224.594, 355563.563/
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     $   1.06470704, 65.0138245, 2978.45313,0.172413975,
     $    16576.0566, 938347.875, 2437551.50, 1397262.13/
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     $   2.06276727, 127.485764, 5874.59863,0.329745412,
     $    32774.9375, 1869307.13, 4888040.00, 2814550.00/
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     $   1071.03394, 24479.2656,0.0000, 31.9452724,
     $    4077.84326, 35751.1758, 110366.938, 192795.563, 195278.125/
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     $    5559.92969, 139329.063, 436742.563, 487870.688/
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     $   3.96210837, 232.971024, 10091.8086,8.693627268d-02,
     $    11313.0215, 896493.500, 4229249.00, 2257596.50/
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     $    3315.86548, 29194.6914, 90483.5703, 157688.125, 167248.469/
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     $   89.3895264, 1748.37085, 23709.1934,0.384381026,
     $    3783.99194, 104031.250, 369606.750, 494166.094/
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     $   3.65229011, 201.835403, 8114.76563,2.148255892d-02,
     $    2929.53931, 269588.344, 1592395.75, 1433475.88/
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     $   5.65236759, 109.529068, 1489.20581, 58.8560448,
     $    45791.7344, 266193.563, 71344.7734, 347980.688/
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     $    2740.57544, 24228.9063, 75374.5000, 131083.328, 142535.563/
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     $   9.87669754, 183.102570, 2358.03467, 44.4429398,
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     $    122243.977, 216556.953, 11214985.0, 32290612.0/
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     $   2601.35400, 52644.3086,0.0000, 17.7680607,
     $    2290.75854, 20345.6113, 63556.0977, 110514.297, 121777.781/
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     $   166.183395, 2980.13110, 35851.7344,0.176890522,
     $    1945.68689, 61948.0781, 254934.203, 385898.719/
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     $    3284.89453,43138.0977,154989.938,281640.000,284612.781/
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     $    4002.68408,12988.8184,22050.8066,27266.7383,27966.6270/
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     $    6459.70215,17602.8730,23771.4902,25100.8711,26530.9922/
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     $    808.669556,22940.1172,89038.2969,145699.672/
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     $    831.180847,48406.6719,181424.375,203290.922/
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     $    1151.62366,76118.0234,296861.813,351032.781/
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     $    1685.94482,305010.875,1679498.13,175044.375/
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     $    2291.95605,418691.313,2306520.25,230358.953/
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     $    1164.63464,13204.5693,35900.0742,47829.9609/
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     $    2036.42456,14326.3066,39397.5703,133587.547/
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     $    21043.4316,77838.1016,631898.438,3774984.25/
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     $    34181.8906,135000.875,965734.438,5904875.00/
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     $    3186.35620,24798.3672,56315.5508,174274.469/
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     $    11615.5664,91773.8047,862096.063,6226572.00/
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     $    247.796692,1346.48499,3103.39087,4549.07129,4889.17822/
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     $    195.931076,1716.45898,5356.15381,9198.30371,10276.5957/
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     $    308.214417,3383.15088,11847.1455,21659.8418,24503.1035/
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     $    6148.06592 ,0.0000d0,0.0000d0, 33.3525963 ,
     $    1100.01904,4531.10254,8875.43359,11910.4385,12559.3232/
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     $    9165.85547 ,0.0000d0,0.0000d0, 25.2570820 ,
     $    1523.98364,7469.33203,14942.1523,19542.1445,20611.7461/
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     $    3435.58594,20462.5117,47677.2148,69167.0703,75423.3516/
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     $    14668.9941 ,0.0000d0,0.0000d0, 6.70611525 ,
     $    2344.94092,27821.2520,96390.9688,172092.281,199769.953/
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     $    18164.5430 ,0.0000d0,0.0000d0, 5.52108574 ,
     $    3122.32910,41225.8398,148619.266,270616.875,243039.594/
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     $    3793.61597,12330.0967,20968.8438,25971.4316,26566.6719/
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     $    6102.91895,16669.2676,22509.7363,23724.2344,26403.6543/
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     $    18990.5801,68248.2109,119065.188,148118.625,170989.891/
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     $    784.074402,46293.3555,177025.781,205539.109/
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     $    1058.86145,71959.8672,288208.750,349291.844/
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     $    1463.05823,7151.39600,14279.6621,18608.2363,19801.8965/
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c
       data (xnrg( 3, 1,i),i=6,10) / 24.8800831d0, 1.02811790d0,
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      data (xnrg(11, 3,i),i=6,10) /  14.1327963d0,0.584008574d0,
     $     0.124399997d0, 5.255847052d-02,3.423675895d-02/
      data (xnrg(11, 4,i),i=6,10) /  14.1327963d0,0.584008574d0,
     $     0.124399997d0, 5.255847052d-02,3.423675895d-02/
      data (xnrg(12, 1,i),i=6,11) /  27.8191833d0, 5.65509510d0,
     $     2.60999990d0,  1.69649148d0, 1.36923075d0, 1.30630505d0 /
      data (xnrg(12, 2,i),i=6,10) /  40.6261101d0, 1.67878985d0,
     $     0.357600003d0, 0.151084468d0,9.841691703d-02/
      data (xnrg(12, 3,i),i=6,10) /  23.3577404d0,0.965210319d0,
     $     0.205600008d0, 8.686511964d-02,5.658422410d-02/
      data (xnrg(12, 4,i),i=6,10) /  23.3577404d0,0.965210319d0,
     $     0.205600008d0, 8.686511964d-02,5.658422410d-02/
      data (xnrg(13, 1,i),i=6,11) /  33.2465858d0, 6.75838041d0,
     $     3.11919999d0,  2.02746964d0, 1.63636184d0, 1.56115961d0 /
      data (xnrg(13, 2,i),i=6,10) /  53.4864998d0, 2.21021891d0,
     $     0.470800012d0, 0.198910996d0,0.129571274d0 /
      data (xnrg(13, 3,i),i=6,10) /  33.2188873d0, 1.37270176d0,
     $     0.292400002d0, 0.123537749d0,8.047289401d-02/
      data (xnrg(13, 4,i),i=6,10) /  33.2188873d0, 1.37270176d0,
     $     0.292400002d0, 0.123537749d0,8.047289401d-02/
      data (xnrg(13, 5,i),i=6,10) /  3.80615973d0,0.157281682d0,
     $     3.350266069d-02, 1.415473130d-02,9.220438078d-03/
      data (xnrg(14, 1,i),i=6,11) /  39.2005310d0, 7.96870089d0,
     $     3.67779994d0,  2.39055800d0, 1.92940867d0, 1.84073889d0/
      data (xnrg(14, 2,i),i=6,10) /  67.5738525d0, 2.79234958d0,
     $     0.594799995d0, 0.251300454d0,0.163697943d0 /
      data (xnrg(14, 3,i),i=6,10) /  45.0795288d0, 1.86281824d0,
     $     0.396800011d0, 0.167646304d0,0.109205350d0 /
      data (xnrg(14, 4,i),i=6,10) /  45.0795288d0, 1.86281824d0,
     $     0.396800011d0, 0.167646304d0,0.109205350d0 /
      data (xnrg(14, 5,i),i=6,10) /  5.16104650d0,0.213269562d0,
     $     4.542867094d-02, 1.919342019d-02,1.250265632d-02/
      data (xnrg(14, 6,i),i=6,10) /  2.30989599d0,9.545166790d-02,
     $     2.033221535d-02, 8.590274490d-03,5.595732480d-03/
      data (xnrg(15, 1,i),i=6,11) /  45.7364426d0, 9.29732323d0,
     $     4.29099989d0,  2.78913593d0, 2.25109935d0, 2.14764547d0 /
      data (xnrg(15, 2,i),i=6,10) /  86.0237350d0, 3.55475307d0,
     $     0.757200003d0, 0.319913775d0,0.208392873d0 /
      data (xnrg(15, 3,i),i=6,10) /  60.0757446d0, 2.48250580d0,
     $     0.528800011d0, 0.223415747d0,0.145533741d0 /
      data (xnrg(15, 4,i),i=6,10) /  60.0757446d0, 2.48250580d0,
     $     0.528800011d0, 0.223415747d0,0.145533741d0 /
      data (xnrg(15, 5,i),i=6,10) /  6.57174635d0,0.271563828d0,
     $     5.784596503d-02, 2.443967387d-02,1.592008211d-02/
      data (xnrg(15, 6,i),i=6,10) /  2.90150857d0,0.119898833d0,
     $     2.553972043d-02, 1.079042256d-02,7.028916851d-03/
      data (xnrg(15, 7,i),i=6,10) /  2.87958717d0,0.118992977d0,
     $     2.534676343d-02, 1.070889924d-02,6.975811906d-03/
      data (xnrg(16, 1,i),i=6,11) /  52.6965675d0, 10.7121801d0,
     $     4.94400024d0,  3.21358371d0, 2.59366918d0, 2.47447205d0 /
      data (xnrg(16, 2,i),i=6,10) /  104.155533d0, 4.30401182d0,
     $     0.916800022d0, 0.387344092d0,0.252317220d0 /
      data (xnrg(16, 3,i),i=6,10) /  74.8901901d0, 3.09468198d0,
     $     0.659200013d0, 0.278509200d0,0.181421801d0 /
      data (xnrg(16, 4,i),i=6,10) /  74.8901901d0, 3.09468198d0,
     $     0.659200013d0, 0.278509200d0,0.181421801d0 /
      data (xnrg(16, 5,i),i=6,10) /  8.03807640d0,0.332156867d0,
     $     7.075292617d-02, 2.989280969d-02,1.947227307d-02/
      data (xnrg(16, 6,i),i=6,10) /  3.55075431d0,0.146727577d0,
     $     3.125452623d-02, 1.320490334d-02,8.601716720d-03/
      data (xnrg(16, 7,i),i=6,10) /  3.51496625d0,0.145248711d0,
     $     3.093951195d-02, 1.307181176d-02,8.515020832d-03/
      data (xnrg(17, 1,i),i=6,11) /  60.1661758d0, 12.2306061d0,
     $     5.64479971d0,  3.66910148d0, 2.96131539d0, 2.82522225d0 /
      data (xnrg(17, 2,i),i=6,10) /  122.787186d0, 5.07392645d0,
     $     1.08080006d0, 0.456633389d0,0.297452480d0 /
      data (xnrg(17, 3,i),i=6,10) /  91.6132355d0, 3.78572750d0,
     $     0.806400001d0, 0.340700567d0,0.221933454d0 /
      data (xnrg(17, 4,i),i=6,10) /  90.8861542d0, 3.75568223d0,
     $     0.800000012d0, 0.337996602d0,0.220172077d0 /
      data (xnrg(17, 5,i),i=6,10) /  7.95253801d0,0.328622192d0,
     $     7.000000030d-02, 2.957470156d-02,1.926505752d-02/
      data (xnrg(17, 6,i),i=6,10) /  3.09012914d0,0.127693191d0,
     $     2.720000036d-02, 1.149188355d-02,7.485850714d-03/
      data (xnrg(17, 7,i),i=6,10) /  3.09012914d0,0.127693191d0,
     $     2.720000036d-02, 1.149188355d-02,7.485850714d-03/
      data (xnrg(18, 1,i),i=6,11) /  68.2774429d0, 13.8794670d0,
     $     6.40580034d0,  4.16374922d0, 3.36054349d0, 3.20610285d0 /
      data (xnrg(18, 2,i),i=6,10) /  145.417831d0, 6.00909138d0,
     $     1.27999997d0, 0.540794551d0,0.352275312d0 /
      data (xnrg(18, 3,i),i=6,10) /  112.380722d0, 4.64390087d0,
     $     0.989199996d0, 0.417932779d0,0.272242785d0 /
      data (xnrg(18, 4,i),i=6,10) /  111.426414d0, 4.60446596d0,
     $     0.980799973d0, 0.414383799d0,0.269930959d0 /
      data (xnrg(18, 5,i),i=6,10) /  11.4970980d0,0.475093782d0,
     $     0.101199999d0, 4.275656864d-02,2.785176784d-02/
      data (xnrg(18, 6,i),i=6,10) /  5.63494110d0,0.232852280d0,
     $     4.960000142d-02, 2.095578797d-02,1.365066878d-02/
      data (xnrg(18, 7,i),i=6,10) /  5.63494110d0,0.232852280d0,
     $     4.960000142d-02, 2.095578797d-02,1.365066878d-02/
      data (xnrg(19, 1,i),i=6,11) /  76.9003220d0, 15.6323299d0,
     $     7.21479988d0,  4.68959618d0, 3.78495240d0, 3.61100745d0 /
      data (xnrg(19, 2,i),i=6,10) /  171.365829d0, 7.08133841d0,
     $     1.50839996d0, 0.637292564d0,0.415134460d0 /
      data (xnrg(19, 3,i),i=6,10) /  134.647827d0, 5.56404305d0,
     $     1.18519998d0, 0.500741959d0,0.326184928d0 /
      data (xnrg(19, 4,i),i=6,10) /  133.420868d0, 5.51334143d0,
     $     1.17439997d0, 0.496178985d0,0.323212624d0 /
      data (xnrg(19, 5,i),i=6,10) /  15.4052029d0,0.636588097d0,
     $     0.135600001d0, 5.729041994d-02,3.731916845d-02/
      data (xnrg(19, 6,i),i=6,10) /  8.08886719d0,0.334255695d0,
     $     7.119999826d-02, 3.008169681d-02,1.959531568d-02/
      data (xnrg(19, 7,i),i=6,10) /  8.08886719d0,0.334255695d0,
     $     7.119999826d-02, 3.008169681d-02,1.959531568d-02/
      data (xnrg(20, 1,i),i=6,11) /  86.0817184d0, 17.4987278d0,
     $     8.07619953d0,  5.24950361d0, 4.23685122d0, 4.04213810d0/
      data (xnrg(20, 2,i),i=6,10) /  198.949783d0, 8.22118759d0,
     $     1.75119996d0, 0.739874542d0,0.481956691  /
      data (xnrg(20, 3,i),i=6,10) /  159.050766d0, 6.57244349d0,
     $     1.39999998d0, 0.591494024d0,0.385301143  /
      data (xnrg(20, 4,i),i=6,10) /  157.414810d0, 6.50484133d0,
     $     1.38559997d0, 0.585410118d0,0.381338030  /
      data (xnrg(20, 5,i),i=6,10) /  19.8586235d0,0.820616543d0,
     $     0.174799994d0, 7.385225594d-02,4.810759798d-02/
      data (xnrg(20, 6,i),i=6,10) /  11.5425415d0,0.476971626d0,
     $     0.101599999d0, 4.292556643d-02,2.796185389d-02/
      data (xnrg(20, 7,i),i=6,10) /  11.5425415d0,0.476971626d0,
     $     0.101599999d0, 4.292556643d-02,2.796185389d-02/
      data (xnrg(21, 1,i),i=6,11) /  95.7747269d0, 19.4691277d0,
     $     8.98559952d0,  5.84061050d0, 4.71393061d0, 4.49729300  /
      data (xnrg(21, 2,i),i=6,10) /  227.397141d0, 9.39671612d0,
     $     2.00160003d0, 0.845667481d0,0.550870538  /
      data (xnrg(21, 3,i),i=6,10) /  184.816986d0, 7.63717937d0,
     $     1.62679994d0, 0.687316060d0,0.447719902  /
      data (xnrg(21, 4,i),i=6,10) /  182.772049d0, 7.55267668d0,
     $     1.60880005d0, 0.679711163d0,0.442766041  /
      data (xnrg(21, 5,i),i=6,10) /  24.4483738d0, 1.01027846d0,
     $     0.215200007d0, 9.092108160d-02,5.922628939d-02/
      data (xnrg(21, 6,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/
      data (xnrg(21, 7,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/
      data (xnrg(22, 1,i),i=6,11) /  105.870644d0, 21.5214291d0,
     $     9.93280029d0,  6.45628738d0, 5.21084070d0, 4.97136641  /
      data (xnrg(22, 2,i),i=6,10) /  256.162628d0, 10.5853901d0,
     $     2.25480008d0, 0.952643394d0,0.620554984  /
      data (xnrg(22, 3,i),i=6,10) /  209.719788d0, 8.66623592d0,
     $     1.84599996d0, 0.779927135d0,0.508047044  /
      data (xnrg(22, 4,i),i=6,10) /  206.993210d0, 8.55356598d0,
     $     1.82200003d0, 0.769787252d0,0.501441896  /
      data (xnrg(22, 5,i),i=6,10) /  27.4021740d0, 1.13233817d0,
     $     0.241200000d0, 0.101905972d0,6.638187915d-02/
      data (xnrg(22, 6,i),i=6,10) /  15.7233038d0,0.649733007d0,
     $     0.138400003d0, 5.847340822d-02,3.808977082d-02/
      data (xnrg(22, 7,i),i=6,10) /  15.7233038d0,0.649733007d0,
     $     0.138400003d0, 5.847340822d-02,3.808977082d-02/
      data (xnrg(23, 1,i),i=6,11) /  116.501617d0, 23.6824989d0,
     $     10.9301996d0,  7.10459423d0, 5.73408651d0, 5.47056532  /
      data (xnrg(23, 2,i),i=6,10) /  285.473389d0, 11.7965975d0,
     $     2.51279998d0,  1.06164730d0,0.691560507  /
      data (xnrg(23, 3,i),i=6,10) /  236.531204d0, 9.77416229d0,
     $     2.08200002d0, 0.879636109d0,0.572997808  /
      data (xnrg(23, 4,i),i=6,10) /  233.077530d0, 9.63144684d0,
     $     2.05159998d0, 0.866792262d0,0.564631283  /
      data (xnrg(23, 5,i),i=6,10) /  30.2196445d0, 1.24876428d0,
     $     0.266000003d0, 0.112383865d0,7.320721447d-02/
      data (xnrg(23, 6,i),i=6,10) /  17.1774826d0,0.709823906d0,
     $     0.151199996d0, 6.388135254d-02,4.161252454d-02/
      data (xnrg(23, 7,i),i=6,10) /  17.1774826d0,0.709823906d0,
     $     0.151199996d0, 6.388135254d-02,4.161252454d-02/
      data (xnrg(23, 8,i),i=6,10) / 0.999747634d0,4.131250456d-02,
     $     8.799999952d-03, 3.717962420d-03,2.421892947d-03/
      data (xnrg(24, 1,i),i=6,11) /  127.674065d0, 25.9536381d0,
     $     11.9784002d0,  7.78592062d0, 6.28398228d0, 5.99518919  /
      data (xnrg(24, 2,i),i=6,10) /  315.647583d0, 13.0434837d0,
     $     2.77839994d0,  1.17386210d0,0.764657617  /
      data (xnrg(24, 3,i),i=6,10) /  265.251221d0, 10.9609585d0,
     $     2.33480000d0, 0.986443043d0,0.642572224  /
      data (xnrg(24, 4,i),i=6,10) /  261.070465d0, 10.7881966d0,
     $     2.29800010d0, 0.970895171d0,0.632444322  /
      data (xnrg(24, 5,i),i=6,10) /  33.6733170d0, 1.39148021d0,
     $     0.296400011d0, 0.125227734d0,8.157375455d-02/
      data (xnrg(24, 6,i),i=6,10) /  19.3133068d0,0.798082411d0,
     $     0.170000002d0, 7.182427496d-02,4.678656533d-02/
      data (xnrg(24, 7,i),i=6,10) /  19.3133068d0,0.798082411d0,
     $     0.170000002d0, 7.182427496d-02,4.678656533d-02/
      data (xnrg(24, 8,i),i=6,10) /  1.04519069d0,4.319034144d-02,
     $     9.200000204d-03, 3.886960680d-03,2.531978767d-03/
      data (xnrg(24, 9,i),i=6,10) /  1.04519069d0,4.319034144d-02,
     $     9.200000204d-03, 3.886960680d-03,2.531978767d-03/
      data (xnrg(25, 1,i),i=6,11) /  139.394363d0, 28.3361435d0,
     $     13.0780001d0,  8.50065708d0, 6.86084270d0, 6.54553890  /
      data (xnrg(25, 2,i),i=6,10) /  349.457245d0, 14.4405975d0,
     $     3.07599998d0,  1.29959691d0,0.846561670  /
      data (xnrg(25, 3,i),i=6,10) /  296.016174d0, 12.2322559d0,
     $     2.60559988d0,  1.10085487d0,0.717100441  /
      data (xnrg(25, 4,i),i=6,10) /  290.972015d0, 12.0238161d0,
     $     2.56119990d0,  1.08209610d0,0.704880893  /
      data (xnrg(25, 5,i),i=6,10) /  38.1267395d0, 1.57550859d0,
     $     0.335599989d0, 0.141789570d0,9.236218780d-02/
      data (xnrg(25, 6,i),i=6,10) /  22.0853348d0,0.912630737d0,
     $     0.194399998d0, 8.213317394d-02,5.350181460d-02/
      data (xnrg(25, 7,i),i=6,10) /  22.0853348d0,0.912630737d0,
     $     0.194399998d0, 8.213317394d-02,5.350181460d-02/
      data (xnrg(25, 8,i),i=6,10) /  3.29989052d0,0.136361137d0,
     $     2.904636599d-02, 1.227196585d-02,7.993998006d-03/
      data (xnrg(25, 9,i),i=6,10) /  3.24635458d0,0.134148881d0,
     $     2.857512981d-02, 1.207287051d-02,7.864307612d-03/
      data (xnrg(26, 1,i),i=6,11) /  151.609222d0, 30.8191853d0,
     $     14.2240000d0,  9.24555302d0, 7.46204519d0, 7.11911201  /
      data (xnrg(26, 2,i),i=6,10) /  384.493866d0, 15.8884125d0,
     $     3.38439989d0,  1.42989457d0,0.931437969  /
      data (xnrg(26, 3,i),i=6,10) /  327.690002d0, 13.5411119d0,
     $     2.88440013d0,  1.21864665d0,0.793830454  /
      data (xnrg(26, 4,i),i=6,10) /  321.782410d0, 13.2969923d0,
     $     2.83240008d0,  1.19667697d0,0.779519260  /
      data (xnrg(26, 5,i),i=6,10) /  42.2166176d0, 1.74451435d0,
     $     0.371600002d0, 0.156999409d0,0.102269933  /
      data (xnrg(26, 6,i),i=6,10) /  24.5392609d0, 1.01403415d0,
     $     0.216000006d0, 9.125907719d-02,5.944646150d-02/
      data (xnrg(26, 7,i),i=6,10) /  24.5392609d0, 1.01403415d0,
     $     0.216000006d0, 9.125907719d-02,5.944646150d-02/
      data (xnrg(26, 8,i),i=6,10) /  1.63595068d0,6.760227680d-02,
     $     1.439999975d-02, 6.083938293d-03,3.963097464d-03/
      data (xnrg(26, 9,i),i=6,10) /  1.63595068d0,6.760227680d-02,
     $     1.439999975d-02, 6.083938293d-03,3.963097464d-03/
      data (xnrg(27, 1,i),i=6,11) /  164.333557d0, 33.4057961d0,
     $     15.4177999d0,  10.0215197d0, 8.08832359d0, 7.71660900  /
      data (xnrg(27, 2,i),i=6,10) /  420.621094d0, 17.3812962d0,
     $     3.70239997d0,  1.56424820d0, 1.01895642  /
      data (xnrg(27, 3,i),i=6,10) /  360.636230d0, 14.9025459d0,
     $     3.17440009d0,  1.34117043d0,0.873642802  /
      data (xnrg(27, 4,i),i=6,10) /  353.819794d0, 14.6208706d0,
     $     3.11439991d0,  1.31582069d0,0.857129872  /
      data (xnrg(27, 5,i),i=6,10) /  45.7611771d0, 1.89098597d0,
     $     0.402799994d0, 0.170181274d0,0.110856637  /
      data (xnrg(27, 6,i),i=6,10) /  27.0386295d0, 1.11731541d0,
     $     0.238000005d0, 0.100553982d0,6.550119072d-02/
      data (xnrg(27, 7,i),i=6,10) /  27.0386295d0, 1.11731541d0,
     $     0.238000005d0, 0.100553982d0,6.550119072d-02/
      data (xnrg(27, 8,i),i=6,10) /  1.31784916d0,5.445738882d-02,
     $     1.159999985d-02, 4.900950473d-03,3.192495089d-03/
      data (xnrg(27, 9,i),i=6,10) /  1.31784916d0,5.445738882d-02,
     $     1.159999985d-02, 4.900950473d-03,3.192495089d-03/
      data (xnrg(28, 1,i),i=6,11) /  177.633469d0, 36.1094093d0,
     $     16.6655998d0,  10.8325853d0, 8.74293137d0, 8.34113312  /
      data (xnrg(28, 2,i),i=6,11) /  21.4900513d0, 4.36850691d0,
     $     2.01620007d0,  1.31052339d0, 1.05771756d0, 1.00910807  /
      data (xnrg(28, 3,i),i=6,10) /  396.218170d0, 16.3728962d0,
     $     3.48760009d0,  1.47349608d0,0.959840178  /
      data (xnrg(28, 4,i),i=6,10) /  388.401947d0, 16.0499077d0,
     $     3.41880012d0,  1.44442844d0,0.940905392  /
      data (xnrg(28, 5,i),i=6,10) /  50.8053589d0, 2.09942627d0,
     $     0.447200000d0, 0.188940093d0,0.123076193  /
      data (xnrg(28, 6,i),i=6,10) /  30.9467335d0, 1.27880979d0,
     $     0.272399992d0, 0.115087837d0,7.496859133d-02/
      data (xnrg(28, 7,i),i=6,10) /  30.9467335d0, 1.27880979d0,
     $     0.272399992d0, 0.115087837d0,7.496859133d-02/
      data (xnrg(28, 8,i),i=6,10) /  1.63595068d0,6.760227680d-02,
     $     1.439999975d-02, 6.083938293d-03,3.963097464d-03/
      data (xnrg(28, 9,i),i=6,10) /  1.63595068d0,6.760227680d-02,
     $     1.439999975d-02, 6.083938293d-03,3.963097464d-03/
      data (xnrg(29, 1,i),i=6,11) /  191.406631d0, 38.9092216d0,
     $     17.9577999d0,  11.6725111d0, 9.42083168d0, 8.98787880  /
      data (xnrg(29, 2,i),i=6,11) /  23.3659821d0, 4.74984646d0,
     $     2.19219995d0,  1.42492282d0, 1.15004885d0, 1.09719610  /
      data (xnrg(29, 3,i),i=6,10) /  432.163635d0, 17.8582687d0,
     $     3.80399990d0,  1.60717380d0, 1.04691827  /
      data (xnrg(29, 4,i),i=6,10) /  423.120483d0, 17.4845772d0,
     $     3.72440004d0,  1.57354307d0, 1.02501106  /
      data (xnrg(29, 5,i),i=6,10) /  54.4408035d0, 2.24965358d0,
     $     0.479200006d0, 0.202459961d0,0.131883070  /
      data (xnrg(29, 6,i),i=6,10) /  33.4461021d0, 1.38209105d0,
     $     0.294400007d0, 0.124382742d0,8.102332801d-02/
      data (xnrg(29, 7,i),i=6,10) /  33.4461021d0, 1.38209105d0,
     $     0.294400007d0, 0.124382742d0,8.102332801d-02/
      data (xnrg(29, 8,i),i=6,10) / 0.727089226d0,3.004545718d-02,
     $     6.400000304d-03, 2.703972859d-03,1.761376741d-03/
      data (xnrg(29, 9,i),i=6,10) / 0.727089226d0,3.004545718d-02,
     $     6.400000304d-03, 2.703972859d-03,1.761376741d-03/
      data (xnrg(30, 1,i),i=6,11) /  205.896057d0, 41.8546371d0,
     $     19.3171997d0,  12.5561171d0, 10.1339865d0, 9.66825867  /
      data (xnrg(30, 2,i),i=6,11) /  25.4444256d0, 5.17235374d0,
     $     2.38720012d0,  1.55167222d0, 1.25234771d0, 1.19479358  /
      data (xnrg(30, 3,i),i=6,11) /  22.2297649d0, 4.51887608d0,
     $     2.08559990d0,  1.35563314d0, 1.09412551d0, 1.04384279  /
      data (xnrg(30, 4,i),i=6,11) /  21.7373333d0, 4.41877460d0,
     $     2.03940010d0,  1.32560337d0, 1.06988859d0, 1.02071965  /
      data (xnrg(30, 5,i),i=6,10) /  61.7571373d0, 2.55198598d0,
     $     0.543600023d0, 0.229668677d0,0.149606928  /
      data (xnrg(30, 6,i),i=6,10) /  39.3537025d0, 1.62621033d0,
     $     0.346399993d0, 0.146352515d0,9.533450752d-02/
      data (xnrg(30, 7,i),i=6,10) /  39.3537025d0, 1.62621033d0,
     $     0.346399993d0, 0.146352515d0,9.533450752d-02/
      data (xnrg(30, 8,i),i=6,10) /  3.68088913d0,0.152105123d0,
     $     3.240000084d-02, 1.368886139d-02,8.916969411d-03/
      data (xnrg(30, 9,i),i=6,10) /  3.68088913d0,0.152105123d0,
     $     3.240000084d-02, 1.368886139d-02,8.916969411d-03/
      data (xnrg(31, 1,i),i=6,11) /  220.999420d0, 44.9248581d0,
     $     20.7341995d0,  13.4771624d0, 10.8773575d0, 10.3774672  /
      data (xnrg(31, 2,i),i=6,11) /  27.6635666d0, 5.62346125d0,
     $     2.59540009d0,  1.68700147d0, 1.36157143d0, 1.29899764  /
      data (xnrg(31, 3,i),i=6,11) /  24.3508453d0, 4.95004988d0,
     $     2.28460002d0,  1.48498249d0, 1.19852281d0, 1.14344227  /
      data (xnrg(31, 4,i),i=6,11) /  23.7774067d0, 4.83348131d0,
     $     2.23079991d0,  1.45001268d0, 1.17029881d0, 1.11651540  /
      data (xnrg(31, 5,i),i=6,10) /  71.8455048d0, 2.96886683d0,
     $     0.632400036d0, 0.267186314d0,0.174046025  /
      data (xnrg(31, 6,i),i=6,10) /  48.5332031d0, 2.00553417d0,
     $     0.427199990d0, 0.180490181d0,0.117571890  /
      data (xnrg(31, 7,i),i=6,10) /  46.7609253d0, 1.93229842d0,
     $     0.411599994d0, 0.173899248d0,0.113278531  /
      data (xnrg(31, 8,i),i=6,10) /  7.90709448d0,0.326744318d0,
     $     6.960000098d-02, 2.940570191d-02,1.915496960d-02/
      data (xnrg(31, 9,i),i=6,10) /  7.90709448d0,0.326744318d0,
     $     6.960000098d-02, 2.940570191d-02,1.915496960d-02/
      data (xnrg(32, 1,i),i=6,11) /  236.689011d0, 48.1142426d0,
     $     22.2061996d0,  14.4339571d0, 11.6495829d0, 11.1142035  /
      data (xnrg(32, 2,i),i=6,11) /  30.1491718d0, 6.12873650d0,
     $     2.82859993d0,  1.83858073d0, 1.48391032d0, 1.41571426  /
      data (xnrg(32, 3,i),i=6,11) /  26.5998287d0, 5.40722418d0,
     $     2.49559999d0,  1.62213182d0, 1.30921543d0, 1.24904776  /
      data (xnrg(32, 4,i),i=6,11) /  25.9368572d0, 5.27245522d0,
     $     2.43339992d0,  1.58170199d0, 1.27658463d0, 1.21791673  /
      data (xnrg(32, 5,i),i=6,10) /  81.7975388d0, 3.38011384d0,
     $     0.720000029d0, 0.304196924d0,0.198154882  /
      data (xnrg(32, 6,i),i=6,10) /  58.1216927d0, 2.40175867d0,
     $     0.511600018d0, 0.216148809d0,0.140800044  /
      data (xnrg(32, 7,i),i=6,10) /  54.8952332d0, 2.26843190d0,
     $     0.483200014d0, 0.204149932d0,0.132983938  /
      data (xnrg(32, 8,i),i=6,10) /  13.0421619d0,0.538940370d0,
     $     0.114799999d0, 4.850250855d-02,3.159469366d-02/
      data (xnrg(32, 9,i),i=6,10) /  13.0421619d0,0.538940370d0,
     $     0.114799999d0, 4.850250855d-02,3.159469366d-02/
      data (xnrg(33, 1,i),i=6,11) /  252.966965d0, 51.4232330d0,
     $     23.7334003d0,  15.4266319d0, 12.4507666d0, 11.8785667  /
      data (xnrg(33, 2,i),i=6,11) /  32.5409851d0, 6.61494493d0,
     $     3.05300021d0,  1.98444009d0, 1.60163271d0, 1.52802658  /
      data (xnrg(33, 3,i),i=6,11) /  28.9617939d0, 5.88736582d0,
     $     2.71720004d0,  1.76617110d0, 1.42546880d0, 1.35995865  /
      data (xnrg(33, 4,i),i=6,11) /  28.2050266d0, 5.73353004d0,
     $     2.64619994d0,  1.72002137d0, 1.38822162d0, 1.32442307  /
      data (xnrg(33, 5,i),i=6,10) /  92.4766541d0, 3.82140660d0,
     $     0.814000010d0, 0.343911529d0,0.224025086  /
      data (xnrg(33, 6,i),i=6,10) /  66.5286636d0, 2.74915934d0,
     $     0.585600019d0, 0.247413501d0,0.161165968  /
      data (xnrg(33, 7,i),i=6,10) /  63.8475227d0, 2.63836670d0,
     $     0.562000036d0, 0.237442613d0,0.154670894  /
      data (xnrg(33, 8,i),i=6,10) /  18.7225475d0,0.773670495d0,
     $     0.164800003d0, 6.962729990d-02,4.535545036d-02/
      data (xnrg(33, 9,i),i=6,10) /  18.7225475d0,0.773670495d0,
     $     0.164800003d0, 6.962729990d-02,4.535545036d-02/
      data (xnrg(34, 1,i),i=6,11) /  269.831146d0, 54.8513908d0,
     $     25.3155994d0,  16.4550571d0, 13.2808037d0, 12.6704578  /
      data (xnrg(34, 2,i),i=6,11) /  35.2568169d0, 7.16702080d0,
     $     3.30780005d0,  2.15005922d0, 1.73530328d0, 1.65555394  /
      data (xnrg(34, 3,i),i=6,11) /  31.4687195d0, 6.39697456d0,
     $     2.95239997d0,  1.91905034d0, 1.54885697d0, 1.47767615  /
      data (xnrg(34, 4,i),i=6,11) /  30.6074982d0, 6.22190523d0,
     $     2.87160015d0,  1.86653066d0, 1.50646865d0, 1.43723583  /
      data (xnrg(34, 5,i),i=6,10) /  105.200722d0, 4.34720182d0,
     $     0.925999999d0, 0.391231060d0,0.254849195  /
      data (xnrg(34, 6,i),i=6,10) /  76.4352493d0, 3.15852857d0,
     $     0.672800004d0, 0.284255117d0,0.185164720  /
      data (xnrg(34, 7,i),i=6,10) /  73.5723343d0, 3.04022455d0,
     $     0.647599995d0, 0.273608238d0,0.178229287  /
      data (xnrg(34, 8,i),i=6,10) /  25.7662239d0, 1.06473589d0,
     $     0.226799995d0, 9.582202882d-02,6.241878495d-02/
      data (xnrg(34, 9,i),i=6,10) /  25.7662239d0, 1.06473589d0,
     $     0.226799995d0, 9.582202882d-02,6.241878495d-02/
      data (xnrg(35, 1,i),i=6,11) /  287.223999d0, 58.3870163d0,
     $     26.9473991d0,  17.5157223d0, 14.1368608d0, 13.4871740  /
      data (xnrg(35, 2,i),i=6,11) /  37.9875755d0, 7.72213030d0,
     $     3.56400013d0,  2.31658840d0, 1.86970818d0, 1.78378201  /
      data (xnrg(35, 3,i),i=6,11) /  34.0225410d0, 6.91611624d0,
     $     3.19199991d0,  2.07478952d0, 1.67455339d0, 1.59759593  /
      data (xnrg(35, 4,i),i=6,11) /  33.0398102d0, 6.71634674d0,
     $     3.09980011d0,  2.01485991d0, 1.62618446d0, 1.55144989  /
      data (xnrg(35, 5,i),i=6,10) /  116.561485d0, 4.81666231d0,
     $     1.02600002d0, 0.433480620d0,0.282370687  /
      data (xnrg(35, 6,i),i=6,10) /  86.0237350d0, 3.55475307d0,
     $     0.757200003d0, 0.319913775d0,0.208392873  /
      data (xnrg(35, 7,i),i=6,10) /  82.4791794d0, 3.40828133d0,
     $     0.726000011d0, 0.306731910d0,0.199806154  /
      data (xnrg(35, 8,i),i=6,10) /  31.8555946d0, 1.31636655d0,
     $     0.280400008d0, 0.118467800d0,7.717031240d-02/
      data (xnrg(35, 9,i),i=6,10) /  31.3557224d0, 1.29571033d0,
     $     0.275999993d0, 0.116608821d0,7.595936954d-02/
      data (xnrg(36, 1,i),i=6,11) /  305.384277d0, 62.0786438d0,
     $     28.6511993d0,  18.6231861d0, 15.0306911d0, 14.3399258  /
      data (xnrg(36, 2,i),i=6,11) /  40.9506912d0, 8.32447338d0,
     $     3.84200001d0,  2.49728751d0, 2.01554966d0, 1.92292106  /
      data (xnrg(36, 3,i),i=6,11) /  36.8193817d0, 7.48465967d0,
     $     3.45440006d0,  2.24534869d0, 1.81221104d0, 1.72892725  /
      data (xnrg(36, 4,i),i=6,11) /  35.7044830d0, 7.25802231d0,
     $     3.34979987d0,  2.17735887d0, 1.75733674d0, 1.67657483  /
      data (xnrg(36, 5,i),i=6,10) /  131.026016d0, 5.41437912d0,
     $     1.15331995d0, 0.487272769d0,0.317411065  /
      data (xnrg(36, 6,i),i=6,10) /  101.201729d0, 4.18195200d0,
     $     0.890799999d0, 0.376359195d0,0.245161608  /
      data (xnrg(36, 7,i),i=6,10) /  97.1572952d0, 4.01482391d0,
     $     0.855199993d0, 0.361318350d0,0.235363945  /
      data (xnrg(36, 8,i),i=6,10) /  40.3988914d0, 1.66940069d0,
     $     0.355599999d0, 0.150239483d0,9.786649048d-02/
      data (xnrg(36, 9,i),i=6,10) /  40.3988914d0, 1.66940069d0,
     $     0.355599999d0, 0.150239483d0,9.786649048d-02/
      data (xnrg(37, 1,i),i=6,11) /  324.017792d0, 65.8664780d0,
     $     30.3993988d0,  19.7595100d0, 15.9478130d0, 15.2148991  /
      data (xnrg(37, 2,i),i=6,11) /  44.0225258d0, 8.94891739d0,
     $     4.13019991d0,  2.68461657d0, 2.16674209d0, 2.06716514  /
      data (xnrg(37, 3,i),i=6,11) /  39.7334671d0, 8.07703590d0,
     $     3.72779989d0,  2.42305779d0, 1.95563912d0, 1.86576390  /
      data (xnrg(37, 4,i),i=6,11) /  38.4650841d0, 7.81919861d0,
     $     3.60879993d0,  2.34570813d0, 1.89321065d0, 1.80620444  /
      data (xnrg(37, 5,i),i=6,10) /  146.372147d0, 6.04852581d0,
     $     1.28840005d0, 0.544343531d0,0.354587138  /
      data (xnrg(37, 6,i),i=6,10) /  112.426170d0, 4.64577866d0,
     $     0.989600003d0, 0.418101788d0,0.272352874  /
      data (xnrg(37, 7,i),i=6,10) /  108.381729d0, 4.47865057d0,
     $     0.953999996d0, 0.403060913d0,0.262555212  /
      data (xnrg(37, 8,i),i=6,10) /  50.8053589d0, 2.09942627d0,
     $     0.447200000d0, 0.188940093d0,0.123076193  /
      data (xnrg(37, 9,i),i=6,10) /  50.1237106d0, 2.07125854d0,
     $     0.441199988d0, 0.186405122d0,0.121424899  /
      data (xnrg(38, 1,i),i=6,11) /  343.307892d0, 69.7877731d0,
     $     32.2092018d0,  20.9358749d0, 16.8972511d0, 16.1207047  /
      data (xnrg(38, 2,i),i=6,11) /  47.2457123d0, 9.60412788d0,
     $     4.43260002d0,  2.88117552d0, 2.32538390d0, 2.21851635  /
      data (xnrg(38, 3,i),i=6,11) /  42.7797203d0, 8.69628048d0,
     $     4.01360035d0,  2.60882688d0, 2.10557270d0, 2.00880694  /
      data (xnrg(38, 4,i),i=6,11) /  41.3471947d0, 8.40507507d0,
     $     3.87920022d0,  2.52146745d0, 2.03506517d0, 1.94153965  /
      data (xnrg(38, 5,i),i=6,10) /  162.458984d0, 6.71328163d0,
     $     1.42999995d0, 0.604168892d0,0.393557578  /
      data (xnrg(38, 6,i),i=6,10) /  127.149719d0, 5.25419903d0,
     $     1.11919999d0, 0.472857207d0,0.308020741  /
      data (xnrg(38, 7,i),i=6,10) /  122.287315d0, 5.05327034d0,
     $     1.07640004d0, 0.454774410d0,0.296241522  /
      data (xnrg(38, 8,i),i=6,10) /  61.3481522d0, 2.53508544d0,
     $     0.540000021d0, 0.228147700d0,0.148616150  /
      data (xnrg(38, 9,i),i=6,10) /  60.4847336d0, 2.49940634d0,
     $     0.532400012d0, 0.224936724d0,0.146524519  /
      data (xnrg(38,10,i),i=6,10) /  17.1320381d0,0.707946062d0,
     $     0.150800005d0, 6.371235847d-02,4.150243476d-02/
      data (xnrg(38,11,i),i=6,10) /  9.04317188d0,0.373690367d0,
     $     7.959999889d-02, 3.363065794d-02,2.190712094d-02/
      data (xnrg(38,12,i),i=6,10) /  9.04317188d0,0.373690367d0,
     $     7.959999889d-02, 3.363065794d-02,2.190712094d-02/
      data (xnrg(39, 1,i),i=6,11) /  363.214050d0, 73.8343048d0,
     $     34.0767975d0,  22.1498070d0, 17.8770123d0, 17.0554371  /
      data (xnrg(39, 2,i),i=6,11) /  50.5754852d0, 10.2810059d0,
     $     4.74499989d0,  3.08423448d0, 2.48927188d0, 2.37487245  /
      data (xnrg(39, 3,i),i=6,11) /  45.9496155d0, 9.34065723d0,
     $     4.31099987d0,  2.80213594d0, 2.26159143d0, 2.15765548  /
      data (xnrg(39, 4,i),i=6,11) /  44.3401527d0, 9.01348495d0,
     $     4.15999985d0,  2.70398617d0, 2.18237543d0, 2.08207989  /
      data (xnrg(39, 5,i),i=6,10) /  178.863937d0, 7.39118242d0,
     $     1.57440007d0, 0.665177286d0,0.433298647  /
      data (xnrg(39, 6,i),i=6,10) /  141.964172d0, 5.86637545d0,
     $     1.24960005d0, 0.527950704d0,0.343908787  /
      data (xnrg(39, 7,i),i=6,10) /  136.465546d0, 5.63915634d0,
     $     1.20120001d0, 0.507501841d0,0.330588371  /
      data (xnrg(39, 8,i),i=6,10) /  72.5271454d0, 2.99703431d0,
     $     0.638400018d0, 0.269721270d0,0.175697312  /
      data (xnrg(39, 9,i),i=6,10) /  71.5273972d0, 2.95572186d0,
     $     0.629599988d0, 0.266003311d0,0.173275426  /
      data (xnrg(39,10,i),i=6,10) /  20.6311550d0,0.852539837d0,
     $     0.181600004d0, 7.672522217d-02,4.997906089d-02/
      data (xnrg(39,11,i),i=6,10) /  11.6334267d0,0.480727285d0,
     $     0.102399997d0, 4.326356202d-02,2.818202600d-02/
      data (xnrg(39,12,i),i=6,10) /  11.6334267d0,0.480727285d0,
     $     0.102399997d0, 4.326356202d-02,2.818202600d-02/
      data (xnrg(40, 1,i),i=6,11) /  383.661713d0, 77.9909134d0,
     $     35.9952011d0,  23.3967628d0, 18.8834229d0, 18.0155983  /
      data (xnrg(40, 2,i),i=6,11) /  53.9670830d0, 10.9704514d0,
     $     5.06320000d0,  3.29106331d0, 2.65620255d0, 2.53413153  /
      data (xnrg(40, 3,i),i=6,11) /  49.1728020d0, 9.99586868d0,
     $     4.61339998d0,  2.99869490d0, 2.42023325d0, 2.30900669  /
      data (xnrg(40, 4,i),i=6,11) /  47.3736153d0, 9.63012886d0,
     $     4.44460011d0,  2.88897538d0, 2.33167934d0, 2.22452235  /
      data (xnrg(40, 5,i),i=6,10) /  195.541550d0, 8.08034992d0,
     $     1.72119999d0, 0.727199614d0,0.473700225  /
      data (xnrg(40, 6,i),i=6,10) /  156.415070d0, 6.46352863d0,
     $     1.37679994d0, 0.581692100d0,0.378916144  /
      data (xnrg(40, 7,i),i=6,10) /  150.189362d0, 6.20626450d0,
     $     1.32200003d0, 0.558539391d0,0.363834351  /
      data (xnrg(40, 8,i),i=6,10) /  82.8881683d0, 3.42518210d0,
     $     0.729600012d0, 0.308252901d0,0.200796947  /
      data (xnrg(40, 9,i),i=6,10) /  81.7975388d0, 3.38011384d0,
     $     0.720000029d0, 0.304196924d0,0.198154882  /
      data (xnrg(40,10,i),i=6,10) /  23.3122978d0,0.963332415d0,
     $     0.205200002d0, 8.669612557d-02,5.647413805d-02/
      data (xnrg(40,11,i),i=6,10) /  13.0421619d0,0.538940370d0,
     $     0.114799999d0, 4.850250855d-02,3.159469366d-02/
      data (xnrg(40,12,i),i=6,10) /  13.0421619d0,0.538940370d0,
     $     0.114799999d0, 4.850250855d-02,3.159469366d-02/
      data (xnrg(40,13,i),i=6,10) /  1.82837915d0,7.555398345d-02,
     $     1.609379798d-02, 6.799560972d-03,4.429256078d-03/
      data (xnrg(41, 1,i),i=6,11) /  404.723267d0, 82.2723160d0,
     $     37.9711990d0,  24.6811543d0, 19.9200497d0, 19.0045853  /
      data (xnrg(41, 2,i),i=6,11) /  57.5079002d0, 11.6902304d0,
     $     5.39540005d0,  3.50699234d0, 2.83047795d0, 2.70039773  /
      data (xnrg(41, 3,i),i=6,11) /  52.5409508d0, 10.6805468d0,
     $     4.92939997d0,  3.20409369d0, 2.58600998d0, 2.46716475  /
      data (xnrg(41, 4,i),i=6,11) /  50.5328522d0, 10.2723398d0,
     $     4.74100018d0,  3.08163452d0, 2.48717356d0, 2.37287045  /
      data (xnrg(41, 5,i),i=6,10) /  212.855362d0, 8.79580784d0,
     $     1.87360001d0, 0.791588008d0,0.515643001  /
      data (xnrg(41, 6,i),i=6,10) /  171.956589d0, 7.10575056d0,
     $     1.51359999d0, 0.639489532d0,0.416565567  /
      data (xnrg(41, 7,i),i=6,10) /  164.958359d0, 6.81656265d0,
     $     1.45200002d0, 0.613463819d0,0.399612308  /
      data (xnrg(41, 8,i),i=6,10) /  94.2489319d0, 3.89464211d0,
     $     0.829599977d0, 0.350502461d0,0.228318438  /
      data (xnrg(41, 9,i),i=6,10) /  92.9765320d0, 3.84206271d0,
     $     0.818399966d0, 0.345770508d0,0.225236028  /
      data (xnrg(41,10,i),i=6,10) /  26.4024258d0, 1.09102559d0,
     $     0.232400000d0, 9.818800539d-02,6.395998597d-02/
      data (xnrg(41,11,i),i=6,10) /  15.4052029d0,0.636588097d0,
     $     0.135600001d0, 5.729041994d-02,3.731916845d-02/
      data (xnrg(41,12,i),i=6,10) /  15.4052029d0,0.636588097d0,
     $     0.135600001d0, 5.729041994d-02,3.731916845d-02/
      data (xnrg(41,13,i),i=6,10) /  1.45417833d0,6.009091064d-02,
     $     1.279999968d-02, 5.407945253d-03,3.522753250d-03/
      data (xnrg(42, 1,i),i=6,11) /  426.336975d0, 86.6659546d0,
     $     39.9990005d0,  25.9992180d0, 20.9838543d0, 20.0194988  /
      data (xnrg(42, 2,i),i=6,11) /  61.0849571d0, 12.4173756d0,
     $     5.73099995d0,  3.72513127d0, 3.00653696d0, 2.86836553  /
      data (xnrg(42, 3,i),i=6,11) /  55.9602585d0, 11.3756247d0,
     $     5.25020027d0,  3.41261292d0, 2.75430465d0, 2.62772512  /
      data (xnrg(42, 4,i),i=6,11) /  53.7240639d0, 10.9210510d0,
     $     5.04040003d0,  3.27624345d0, 2.64424157d0, 2.52272010  /
      data (xnrg(42, 5,i),i=6,10) /  229.305756d0, 9.47558594d0,
     $     2.01839995d0, 0.852765381d0,0.555494130  /
      data (xnrg(42, 6,i),i=6,10) /  186.180283d0, 7.69351435d0,
     $     1.63880002d0, 0.692385972d0,0.451022506  /
      data (xnrg(42, 7,i),i=6,10) /  178.273178d0, 7.36677027d0,
     $     1.56920004d0, 0.662980318d0,0.431867540  /
      data (xnrg(42, 8,i),i=6,10) /  104.655403d0, 4.32466793d0,
     $     0.921200037d0, 0.389203072d0,0.253528148  /
      data (xnrg(42, 9,i),i=6,10) /  103.155777d0, 4.26269913d0,
     $     0.907999992d0, 0.383626133d0,0.249895304  /
      data (xnrg(42,10,i),i=6,10) /  28.0838203d0, 1.16050577d0,
     $     0.247199997d0, 0.104440942d0,6.803317368d-02/
      data (xnrg(42,11,i),i=6,10) /  15.8141899d0,0.653488696d0,
     $     0.139200002d0, 5.881140754d-02,3.830994293d-02/
      data (xnrg(42,12,i),i=6,10) /  15.8141899d0,0.653488696d0,
     $     0.139200002d0, 5.881140754d-02,3.830994293d-02/
      data (xnrg(42,13,i),i=6,10) / 0.817975342d0,3.380113840d-02,
     $     7.200000342d-03, 3.041969379d-03,1.981548732d-03/
      data (xnrg(42,14,i),i=6,10) / 0.817975342d0,3.380113840d-02,
     $     7.200000342d-03, 3.041969379d-03,1.981548732d-03/
      data (xnrg(43, 1,i),i=6,11) /  448.602966d0, 91.1921997d0,
     $     42.0879974d0,  27.3570614d0, 22.0797634d0, 21.0650425  /
      data (xnrg(43, 2,i),i=6,11) /  64.8581314d0, 13.1843891d0,
     $     6.08500004d0,  3.95523000d0, 3.19224858d0, 3.04554248  /
      data (xnrg(43, 3,i),i=6,11) /  59.5437088d0, 12.1040707d0,
     $     5.58640003d0,  3.63114166d0, 2.93067837d0, 2.79599309  /
      data (xnrg(43, 4,i),i=6,11) /  57.0644989d0, 11.6000948d0,
     $     5.35379982d0,  3.47995234d0, 2.80865407d0, 2.67957687  /
      data (xnrg(43, 5,i),i=6,10) /  248.846268d0, 10.2830572d0,
     $     2.19039989d0, 0.925434649d0,0.602831125  /
      data (xnrg(43, 6,i),i=6,10) /  202.176239d0, 8.35451412d0,
     $     1.77960002d0, 0.751873374d0,0.489772767  /
      data (xnrg(43, 7,i),i=6,10) /  193.133072d0, 7.98082447d0,
     $     1.70000005d0, 0.718242764d0,0.467865676  /
      data (xnrg(43, 8,i),i=6,10) /  116.516045d0, 4.81478453d0,
     $     1.02559996d0, 0.433311641d0,0.282260597  /
      data (xnrg(43, 9,i),i=6,10) /  114.925537d0, 4.74906015d0,
     $     1.01160002d0, 0.427396685d0,0.278407604  /
      data (xnrg(43,10,i),i=6,10) /  31.0830631d0, 1.28444326d0,
     $     0.273600012d0, 0.115594834d0,7.529885322d-02/
      data (xnrg(43,11,i),i=6,10) /  17.6773567d0,0.730480134d0,
     $     0.155599996d0, 6.574033201d-02,4.282346740d-02/
      data (xnrg(43,12,i),i=6,10) /  17.6773567d0,0.730480134d0,
     $     0.155599996d0, 6.574033201d-02,4.282346740d-02/
      data (xnrg(43,13,i),i=6,10) /  3.18627834d0,0.131666362d0,
     $     2.804632671d-02, 1.184945367d-02,7.718772627d-03/
      data (xnrg(43,14,i),i=6,10) /  3.05805564d0,0.126367822d0,
     $     2.691768296d-02, 1.137260627d-02,7.408152800d-03/
      data (xnrg(44, 1,i),i=6,11) /  471.480804d0, 95.8428116d0,
     $     44.2344017d0,  28.7522144d0, 23.2057858d0, 22.1393166  /
      data (xnrg(44, 2,i),i=6,11) /  68.7272339d0, 13.9709015d0,
     $     6.44799995d0,  4.19117880d0, 3.38268185d0, 3.22722387  /
      data (xnrg(44, 3,i),i=6,11) /  63.2465363d0, 12.8567829d0,
     $     5.93379974d0,  3.85695052d0, 3.11292768d0, 2.96986675  /
      data (xnrg(44, 4,i),i=6,11) /  60.4965973d0, 12.2977743d0,
     $     5.67580032d0,  3.68925142d0, 2.97757840d0, 2.84073806  /
      data (xnrg(44, 5,i),i=6,10) /  265.841980d0, 10.9853697d0,
     $     2.33999991d0, 0.988640010d0,0.644003332  /
      data (xnrg(44, 6,i),i=6,10) /  219.399170d0, 9.06621647d0,
     $     1.93120003d0, 0.815923750d0,0.531495392  /
      data (xnrg(44, 7,i),i=6,10) /  209.310806d0, 8.64933586d0,
     $     1.84240007d0, 0.778406143d0,0.507056296  /
      data (xnrg(44, 8,i),i=6,10) /  128.876556d0, 5.32555723d0,
     $     1.13440001d0, 0.479279160d0,0.312204003  /
      data (xnrg(44, 9,i),i=6,10) /  126.967949d0, 5.24668789d0,
     $     1.11759996d0, 0.472181231d0,0.307580382  /
      data (xnrg(44,10,i),i=6,10) /  34.0368614d0, 1.40650296d0,
     $     0.299600005d0, 0.126579717d0,8.245444298d-02/
      data (xnrg(44,11,i),i=6,10) /  19.5859642d0,0.809349477d0,
     $     0.172399998d0, 7.283826172d-02,4.744708166d-02/
      data (xnrg(44,12,i),i=6,10) /  19.5859642d0,0.809349477d0,
     $     0.172399998d0, 7.283826172d-02,4.744708166d-02/
      data (xnrg(44,13,i),i=6,10) / 0.908861518d0,3.755681962d-02,
     $     8.000000380d-03, 3.379965900d-03,2.201720839d-03/
      data (xnrg(44,14,i),i=6,10) / 0.908861518d0,3.755681962d-02,
     $     8.000000380d-03, 3.379965900d-03,2.201720839d-03/
      data (xnrg(45, 1,i),i=6,11) /  494.987457d0, 100.621262d0,
     $     46.4398003d0,  30.1857166d0, 24.3627586d0, 23.2431202  /
      data (xnrg(45, 2,i),i=6,11) /  72.7327728d0, 14.7851486d0,
     $     6.82380009d0,  4.43544769d0, 3.57983017d0, 3.41531181  /
      data (xnrg(45, 3,i),i=6,11) /  67.0666122d0, 13.6333294d0,
     $     6.29220009d0,  4.08990955d0, 3.30094767d0, 3.14924622  /
      data (xnrg(45, 4,i),i=6,11) /  64.0331497d0, 13.0166855d0,
     $     6.00759983d0,  3.90492010d0, 3.15164375d0, 3.00680375  /
      data (xnrg(45, 5,i),i=6,10) /  284.973511d0, 11.7759409d0,
     $     2.50839996d0,  1.05978823d0,0.690349519  /
      data (xnrg(45, 6,i),i=6,10) /  236.758423d0, 9.78355122d0,
     $     2.08400011d0, 0.880481124d0,0.573548257  /
      data (xnrg(45, 7,i),i=6,10) /  225.488541d0, 9.31784725d0,
     $     1.98479998d0, 0.838569522d0,0.546246946  /
      data (xnrg(45, 8,i),i=6,10) /  141.646072d0, 5.85323048d0,
     $     1.24680007d0, 0.526767671d0,0.343138188  /
      data (xnrg(45, 9,i),i=6,10) /  139.510239d0, 5.76497173d0,
     $     1.22799993d0, 0.518824756d0,0.337964118  /
      data (xnrg(45,10,i),i=6,10) /  36.8088913d0, 1.52105117d0,
     $     0.324000001d0, 0.136888623d0,8.916968852d-02/
      data (xnrg(45,11,i),i=6,10) /  21.7672329d0,0.899485826d0,
     $     0.191599995d0, 8.095017821d-02,5.273121223d-02/
      data (xnrg(45,12,i),i=6,10) /  21.7672329d0,0.899485826d0,
     $     0.191599995d0, 8.095017821d-02,5.273121223d-02/
      data (xnrg(45,13,i),i=6,10) /  1.13607681d0,4.694602638d-02,
     $     9.999999776d-03, 4.224957433d-03,2.752150875d-03/
      data (xnrg(45,14,i),i=6,10) /  1.13607681d0,4.694602638d-02,
     $     9.999999776d-03, 4.224957433d-03,2.752150875d-03/
      data (xnrg(46, 1,i),i=6,11) /  519.084656d0, 105.519745d0,
     $     48.7005997d0,  31.6552315d0, 25.5487976d0, 24.3746510  /
      data (xnrg(46, 2,i),i=6,11) /  76.8342361d0, 15.6188955d0,
     $     7.20860004d0,  4.68556643d0, 3.78169966d0, 3.60790420  /
      data (xnrg(46, 3,i),i=6,11) /  70.9932785d0, 14.4315434d0,
     $     6.66060019d0,  4.32936811d0, 3.49421382d0, 3.33363032  /
      data (xnrg(46, 4,i),i=6,11) /  67.6464462d0, 13.7511978d0,
     $     6.34660006d0,  4.12526894d0, 3.32948637d0, 3.17647314  /
      data (xnrg(46, 5,i),i=6,10) /  304.423157d0, 12.5796566d0,
     $     2.67960000d0,  1.13211954d0,0.737466395  /
      data (xnrg(46, 6,i),i=6,10) /  254.072235d0, 10.4990091d0,
     $     2.23639989d0, 0.944869459d0,0.615491033  /
      data (xnrg(46, 7,i),i=6,10) /  241.529938d0, 9.98072529d0,
     $     2.12599993d0, 0.898225904d0,0.585107327  /
      data (xnrg(46, 8,i),i=6,10) /  154.506454d0, 6.38465929d0,
     $     1.36000001d0, 0.574594200d0,0.374292523  /
      data (xnrg(46, 9,i),i=6,10) /  152.097977d0, 6.28513384d0,
     $     1.33879995d0, 0.565637290d0,0.368457973  /
      data (xnrg(46,10,i),i=6,10) /  39.2628174d0, 1.62245464d0,
     $     0.345600009d0, 0.146014526d0,9.511433542d-02/
      data (xnrg(46,11,i),i=6,10) /  23.2214108d0,0.959576786d0,
     $     0.204400003d0, 8.635812998d-02,5.625396594d-02/
      data (xnrg(46,12,i),i=6,10) /  23.2214108d0,0.959576786d0,
     $     0.204400003d0, 8.635812998d-02,5.625396594d-02/
      data (xnrg(46,13,i),i=6,10) /  2.47511697d0,0.102279089d0,
     $     2.178652771d-02, 9.204714559d-03,5.995981395d-03/
      data (xnrg(46,14,i),i=6,10) /  2.28052115d0,9.423781186d-02,
     $     2.007365227d-02, 8.481032215d-03,5.524571985d-03/
      data (xnrg(47, 1,i),i=6,11) /  543.891663d0, 110.562531d0,
     $     51.0279999d0,  33.1680336d0, 26.7697716d0, 25.5395145  /
      data (xnrg(47, 2,i),i=6,11) /  81.1296921d0, 16.4920769d0,
     $     7.61159992d0,  4.94751501d0, 3.99311733d0, 3.80960584  /
      data (xnrg(47, 3,i),i=6,11) /  75.1160583d0, 15.2696238d0,
     $     7.04740000d0,  4.58078671d0, 3.69713283d0, 3.52722383  /
      data (xnrg(47, 4,i),i=6,11) /  71.4366760d0, 14.5216780d0,
     $     6.70219994d0,  4.35640812d0, 3.51603746d0, 3.35445118  /
      data (xnrg(47, 5,i),i=6,10) /  326.054047d0, 13.4735088d0,
     $     2.86999989d0,  1.21256280d0,0.789867342  /
      data (xnrg(47, 6,i),i=6,10) /  273.749084d0, 11.3121147d0,
     $     2.40960002d0,  1.01804566d0,0.663158298  /
      data (xnrg(47, 7,i),i=6,10) /  259.661743d0, 10.7299833d0,
     $     2.28559995d0, 0.965656221d0,0.629031599  /
      data (xnrg(47, 8,i),i=6,10) /  169.411789d0, 7.00059128d0,
     $     1.49119997d0, 0.630025625d0,0.410400748  /
      data (xnrg(47, 9,i),i=6,10) /  166.639755d0, 6.88604307d0,
     $     1.46679997d0, 0.619716763d0,0.403685510  /
      data (xnrg(47,10,i),i=6,10) /  43.2618065d0, 1.78770459d0,
     $     0.380800009d0, 0.160886377d0,0.104801908  /
      data (xnrg(47,11,i),i=6,10) /  28.4473648d0, 1.17552853d0,
     $     0.250400007d0, 0.105792932d0,6.891386211d-02/
      data (xnrg(47,12,i),i=6,10) /  25.4026775d0, 1.04971313d0,
     $     0.223600000d0, 9.447004646d-02,6.153809652d-02/
      data (xnrg(47,13,i),i=6,10) /  1.49962151d0,6.196875498d-02,
     $     1.319999993d-02, 5.576943979d-03,3.632839303d-03/
      data (xnrg(47,14,i),i=6,10) /  1.49962151d0,6.196875498d-02,
     $     1.319999993d-02, 5.576943979d-03,3.632839303d-03/
      data (xnrg(48, 1,i),i=6,11) /  569.412842d0, 115.750481d0,
     $     53.4224014d0,  34.7243843d0, 28.0258961d0, 26.7379112  /
      data (xnrg(48, 2,i),i=6,11) /  85.6532364d0, 17.4116268d0,
     $     8.03600025d0,  5.22337341d0, 4.21576166d0, 4.02201796  /
      data (xnrg(48, 3,i),i=6,11) /  79.4498825d0, 16.1506042d0,
     $     7.45400000d0,  4.84507561d0, 3.91043901d0, 3.73072696  /
      data (xnrg(48, 4,i),i=6,11) /  75.4102325d0, 15.3294249d0,
     $     7.07499981d0,  4.59872675d0, 3.71161199d0, 3.54103732  /
      data (xnrg(48, 5,i),i=6,10) /  350.002563d0, 14.4631319d0,
     $     3.08080006d0,  1.30162489d0,0.847882688  /
      data (xnrg(48, 6,i),i=6,10) /  295.698090d0, 12.2191114d0,
     $     2.60279989d0,  1.09967184d0,0.716329873  /
      data (xnrg(48, 7,i),i=6,10) /  280.156555d0, 11.5768900d0,
     $     2.46600008d0,  1.04187453d0,0.678680420  /
      data (xnrg(48, 8,i),i=6,10) /  186.543823d0, 7.70853758d0,
     $     1.64199996d0, 0.693737984d0,0.451903194  /
      data (xnrg(48, 9,i),i=6,10) /  183.453690d0, 7.58084393d0,
     $     1.61479998d0, 0.682246089d0,0.444417328  /
      data (xnrg(48,10,i),i=6,10) /  48.8967476d0, 2.02055693d0,
     $     0.430399984d0, 0.181842163d0,0.118452579  /
      data (xnrg(48,11,i),i=6,10) /  30.4014168d0, 1.25627565d0,
     $     0.267600000d0, 0.113059856d0,7.364755869d-02/
      data (xnrg(48,12,i),i=6,10) /  30.4014168d0, 1.25627565d0,
     $     0.267600000d0, 0.113059856d0,7.364755869d-02/
      data (xnrg(48,13,i),i=6,10) /  4.22620583d0,0.174639210d0,
     $     3.720000014d-02, 1.571684144d-02,1.023800205d-02/
      data (xnrg(48,14,i),i=6,10) /  4.22620583d0,0.174639210d0,
     $     3.720000014d-02, 1.571684144d-02,1.023800205d-02/
      data (xnrg(49, 1,i),i=6,11) /  595.605469d0, 121.074936d0,
     $     55.8797989d0,  36.3216858d0, 29.3150711d0, 27.9678402  /
      data (xnrg(49, 2,i),i=6,11) /  90.3324051d0, 18.3628082d0,
     $     8.47500038d0,  5.50872231d0, 4.44606543d0, 4.24173737  /
      data (xnrg(49, 3,i),i=6,11) /  83.9478455d0, 17.0649548d0,
     $     7.87599993d0,  5.11937428d0, 4.13182449d0, 3.94193816  /
      data (xnrg(49, 4,i),i=6,11) /  79.5159683d0, 16.1640396d0,
     $     7.46019983d0,  4.84910536d0, 3.91369152d0, 3.73383021  /
      data (xnrg(49, 5,i),i=6,10) /  375.178009d0, 15.5034552d0,
     $     3.30239987d0,  1.39524984d0,0.908870339  /
      data (xnrg(49, 6,i),i=6,10) /  319.101257d0, 13.1862001d0,
     $     2.80879998d0,  1.18670607d0,0.773024142  /
      data (xnrg(49, 7,i),i=6,10) /  301.878357d0, 12.4744978d0,
     $     2.65720010d0,  1.12265563d0,0.731301546  /
      data (xnrg(49, 8,i),i=6,10) /  204.857376d0, 8.46530724d0,
     $     1.80320001d0, 0.761844337d0,0.496267855  /
      data (xnrg(49, 9,i),i=6,10) /  201.358261d0, 8.32071304d0,
     $     1.77240002d0, 0.748831451d0,0.487791240  /
      data (xnrg(49,10,i),i=6,10) /  55.3951073d0, 2.28908825d0,
     $     0.487599999d0, 0.206008926d0,0.134194881  /
      data (xnrg(49,11,i),i=6,10) /  35.1729393d0, 1.45344889d0,
     $     0.309599996d0, 0.130804673d0,8.520659059d-02/
      data (xnrg(49,12,i),i=6,10) /  35.1729393d0, 1.45344889d0,
     $     0.309599996d0, 0.130804673d0,8.520659059d-02/
      data (xnrg(49,13,i),i=6,10) /  7.36177778d0,0.304210246d0,
     $     6.480000168d-02, 2.737772278d-02,1.783393882d-02/
      data (xnrg(49,14,i),i=6,10) /  7.36177778d0,0.304210246d0,
     $     6.480000168d-02, 2.737772278d-02,1.783393882d-02/
      data (xnrg(50, 1,i),i=6,11) /  622.469666d0, 126.535896d0,
     $     58.4001999d0,  37.9599380d0, 30.6372986d0, 29.2293015  /
      data (xnrg(50, 2,i),i=6,11) /  95.1757126d0, 19.3473587d0,
     $     8.92940044d0,  5.80408049d0, 4.68444777d0, 4.46916485  /
      data (xnrg(50, 3,i),i=6,11) /  88.5971680d0, 18.0100708d0,
     $     8.31220055d0,  5.40290260d0, 4.36065912d0, 4.16025639  /
      data (xnrg(50, 4,i),i=6,11) /  83.7517242d0, 17.0250874d0,
     $     7.85760021d0,  5.10741425d0, 4.12217140d0, 3.93272877  /
      data (xnrg(50, 5,i),i=6,10) /  401.625885d0, 16.5963593d0,
     $     3.53520012d0,  1.49360693d0,0.972940385  /
      data (xnrg(50, 6,i),i=6,10) /  343.731415d0, 14.2039890d0,
     $     3.02559996d0,  1.27830303d0,0.832690775  /
      data (xnrg(50, 7,i),i=6,10) /  324.645325d0, 13.4152966d0,
     $     2.85759997d0,  1.20732379d0,0.786454678  /
      data (xnrg(50, 8,i),i=6,10) /  224.170685d0, 9.26338959d0,
     $     1.97319996d0, 0.833668590d0,0.543054461  /
      data (xnrg(50, 9,i),i=6,10) /  220.308029d0, 9.10377312d0,
     $     1.93920004d0, 0.819303751d0,0.533697128  /
      data (xnrg(50,10,i),i=6,10) /  62.0297966d0, 2.56325293d0,
     $     0.546000004d0, 0.230682671d0,0.150267437  /
      data (xnrg(50,11,i),i=6,10) /  40.2625656d0, 1.66376710d0,
     $     0.354400009d0, 0.149732485d0,9.753622860d-02/
      data (xnrg(50,12,i),i=6,10) /  40.2625656d0, 1.66376710d0,
     $     0.354400009d0, 0.149732485d0,9.753622860d-02/
      data (xnrg(50,13,i),i=6,10) /  10.8608942d0,0.448803991d0,
     $     9.559999406d-02, 4.039059207d-02,2.631056309d-02/
      data (xnrg(50,14,i),i=6,10) /  10.8608942d0,0.448803991d0,
     $     9.559999406d-02, 4.039059207d-02,2.631056309d-02/
      data (xnrg(51, 1,i),i=6,11) /  649.992554d0, 132.130753d0,
     $     60.9823990d0,  39.6383591d0, 31.9919453d0, 30.5216904  /
      data (xnrg(51, 2,i),i=6,11) /  100.155449d0, 20.3596420d0,
     $     9.39659977d0,  6.10775900d0, 4.92954540d0, 4.70299816  /
      data (xnrg(51, 3,i),i=6,11) /  93.3786545d0, 18.9820538d0,
     $     8.76080036d0,  5.69449139d0, 4.59599876d0, 4.38478041  /
      data (xnrg(51, 4,i),i=6,11) /  88.0876846d0, 17.9065018d0,
     $     8.26440048d0,  5.37183285d0, 4.33558273d0, 4.13633204  /
      data (xnrg(51, 5,i),i=6,10) /  428.846283d0, 17.7211857d0,
     $     3.77480006d0,  1.59483683d0, 1.03888190  /
      data (xnrg(51, 6,i),i=6,10) /  368.952332d0, 15.2461910d0,
     $     3.24760008d0,  1.37209713d0,0.893788576  /
      data (xnrg(51, 7,i),i=6,10) /  347.912170d0, 14.3767509d0,
     $     3.06239986d0,  1.29385090d0,0.842818737  /
      data (xnrg(51, 8,i),i=6,10) /  243.983871d0, 10.0821285d0,
     $     2.14759994d0, 0.907351851d0,0.591051936  /
      data (xnrg(51, 9,i),i=6,10) /  239.712219d0, 9.90561104d0,
     $     2.10999990d0, 0.891465962d0,0.580703855  /
      data (xnrg(51,10,i),i=6,10) /  69.0734787d0, 2.85431838d0,
     $     0.608000040d0, 0.256877422d0,0.167330787  /
      data (xnrg(51,11,i),i=6,10) /  44.7159843d0, 1.84779561d0,
     $     0.393600017d0, 0.166294321d0,0.108324662  /
      data (xnrg(51,12,i),i=6,10) /  44.7159843d0, 1.84779561d0,
     $     0.393600017d0, 0.166294321d0,0.108324662  /
      data (xnrg(51,13,i),i=6,10) /  14.2691259d0,0.589642107d0,
     $     0.125599995d0, 5.306546390d-02,3.456701711d-02/
      data (xnrg(51,14,i),i=6,10) /  14.2691259d0,0.589642107d0,
     $     0.125599995d0, 5.306546390d-02,3.456701711d-02/
      data (xnrg(52, 1,i),i=6,11) /  678.186890d0, 137.862122d0,
     $     63.6275978d0,  41.3577309d0, 33.3796425d0, 31.8456135  /
      data (xnrg(52, 2,i),i=6,11) /  105.290810d0, 21.4035606d0,
     $     9.87839985d0,  6.42092752d0, 5.18230247d0, 4.94413948  /
      data (xnrg(52, 3,i),i=6,11) /  98.3157654d0, 19.9856701d0,
     $     9.22399998d0,  5.99556971d0, 4.83899784d0, 4.61661196  /
      data (xnrg(52, 4,i),i=6,11) /  92.5472794d0, 18.8130493d0,
     $     8.68280029d0,  5.64379168d0, 4.55507898d0, 4.34574127  /
      data (xnrg(52, 5,i),i=6,11) /  21.4452858d0, 4.35940695d0,
     $     2.01200008d0,  1.30779338d0, 1.05551422d0, 1.00700605  /
      data (xnrg(52, 6,i),i=6,10) /  395.218414d0, 16.3315830d0,
     $     3.47880006d0,  1.46977818d0,0.957418263  /
      data (xnrg(52, 7,i),i=6,10) /  372.042450d0, 15.3738842d0,
     $     3.27480006d0,  1.38358903d0,0.901274383  /
      data (xnrg(52, 8,i),i=6,10) /  264.705902d0, 10.9384241d0,
     $     2.32999992d0, 0.984415054d0,0.641251206  /
      data (xnrg(52, 9,i),i=6,10) /  259.979828d0, 10.7431288d0,
     $     2.28839993d0, 0.966839254d0,0.629802227  /
      data (xnrg(52,10,i),i=6,10) /  76.4806976d0, 3.16040635d0,
     $     0.673200011d0, 0.284424126d0,0.185274810  /
      data (xnrg(52,11,i),i=6,10) /  50.0782700d0, 2.06938076d0,
     $     0.440800011d0, 0.186236113d0,0.121314816  /
      data (xnrg(52,12,i),i=6,10) /  50.0782700d0, 2.06938076d0,
     $     0.440800011d0, 0.186236113d0,0.121314816  /
      data (xnrg(52,13,i),i=6,10) /  18.0863438d0,0.747380733d0,
     $     0.159199998d0, 6.726132333d-02,4.381424561d-02/
      data (xnrg(52,14,i),i=6,10) /  18.0863438d0,0.747380733d0,
     $     0.159199998d0, 6.726132333d-02,4.381424561d-02/
      data (xnrg(53, 1,i),i=6,11) /  707.084778d0, 143.736481d0,
     $     66.3387985d0,  43.1200027d0, 34.8019638d0, 33.2025681  /
      data (xnrg(53, 2,i),i=6,11) /  110.596710d0, 22.4821453d0,
     $     10.3761997d0,  6.74449587d0, 5.44345284d0, 5.19328833  /
      data (xnrg(53, 3,i),i=6,11) /  103.434067d0, 21.0261211d0,
     $     9.70419979d0,  6.30769825d0, 5.09091520d0, 4.85695219  /
      data (xnrg(53, 4,i),i=6,11) /  97.1454391d0, 19.7477665d0,
     $     9.11419964d0,  5.92420006d0, 4.78139591d0, 4.56165695  /
      data (xnrg(53, 5,i),i=6,11) /  22.8543644d0, 4.64584494d0,
     $     2.14420009d0,  1.39372301d0, 1.12486768d0, 1.07317209  /
      data (xnrg(53, 6,i),i=6,10) /  422.847809d0, 17.4733105d0,
     $     3.72200012d0,  1.57252908d0, 1.02435064  /
      data (xnrg(53, 7,i),i=6,10) /  397.445129d0, 16.4235973d0,
     $     3.49839997d0,  1.47805905d0,0.962812483  /
      data (xnrg(53, 8,i),i=6,10) /  286.882141d0, 11.8548098d0,
     $     2.52519989d0,  1.06688619d0,0.694973171  /
      data (xnrg(53, 9,i),i=6,10) /  281.474396d0, 11.6313477d0,
     $     2.47760010d0,  1.04677546d0,0.681872904  /
      data (xnrg(53,10,i),i=6,10) /  84.7058945d0, 3.50029564d0,
     $     0.745599985d0, 0.315012813d0,0.205200374  /
      data (xnrg(53,11,i),i=6,10) /  55.7586517d0, 2.30411100d0,
     $     0.490799993d0, 0.207360908d0,0.135075569  /
      data (xnrg(53,12,i),i=6,10) /  55.7586517d0, 2.30411100d0,
     $     0.490799993d0, 0.207360908d0,0.135075569  /
      data (xnrg(53,13,i),i=6,10) /  22.5397644d0,0.931409121d0,
     $     0.198400006d0, 8.382315189d-02,5.460267514d-02/
      data (xnrg(53,14,i),i=6,10) /  22.5397644d0,0.931409121d0,
     $     0.198400006d0, 8.382315189d-02,5.460267514d-02/
      data (xnrg(54, 1,i),i=6,11) /  736.758545d0, 149.768585d0,
     $     69.1228027d0,  44.9295921d0, 36.2624741d0, 34.5959625  /
      data (xnrg(54, 2,i),i=6,11) /  116.239418d0, 23.6291981d0,
     $     10.9055996d0,  7.08860397d0, 5.72118092d0, 5.45825291  /
      data (xnrg(54, 3,i),i=6,11) /  108.797523d0, 22.1164055d0,
     $     10.2074003d0,  6.63477659d0, 5.35489893d0, 5.10880375  /
      data (xnrg(54, 4,i),i=6,11) /  101.943985d0, 20.7232151d0,
     $     9.56439972d0,  6.21682882d0, 5.01757479d0, 4.78698206  /
      data (xnrg(54, 5,i),i=6,11) /  24.3998737d0, 4.96001673d0,
     $     2.28920007d0,  1.48797250d0, 1.20093596d0, 1.14574456  /
      data (xnrg(54, 6,i),i=6,10) /  453.976318d0, 18.7596321d0,
     $     3.99600005d0,  1.68829298d0, 1.09975958  /
      data (xnrg(54, 7,i),i=6,10) /  425.801605d0, 17.5953712d0,
     $     3.74799991d0,  1.58351398d0, 1.03150618  /
      data (xnrg(54, 8,i),i=6,10) /  311.466827d0, 12.8707218d0,
     $     2.74160004d0,  1.15831435d0,0.754529715  /
      data (xnrg(54, 9,i),i=6,10) /  305.513794d0, 12.6247253d0,
     $     2.68919992d0,  1.13617551d0,0.740108430  /
      data (xnrg(54,10,i),i=6,10) /  94.5670395d0, 3.90778708d0,
     $     0.832399964d0, 0.351685435d0,0.229089037  /
      data (xnrg(54,11,i),i=6,10) /  66.6649857d0, 2.75479269d0,
     $     0.586799979d0, 0.247920483d0,0.161496207  /
      data (xnrg(54,12,i),i=6,10) /  66.6649857d0, 2.75479269d0,
     $     0.586799979d0, 0.247920483d0,0.161496207  /
      data (xnrg(54,13,i),i=6,10) /  29.0835686d0, 1.20181823d0,
     $     0.256000012d0, 0.108158909d0,7.045506686d-02/
      data (xnrg(54,14,i),i=6,10) /  29.0835686d0, 1.20181823d0,
     $     0.256000012d0, 0.108158909d0,7.045506686d-02/
      data (xnrg(55, 1,i),i=6,11) /  767.097412d0, 155.935883d0,
     $     71.9692001d0,  46.7797432d0, 37.7557220d0, 36.0205841  /
      data (xnrg(55, 2,i),i=6,11) /  121.813911d0, 24.7623844d0,
     $     11.4286003d0,  7.42855263d0, 5.99555159d0, 5.72001410  /
      data (xnrg(55, 3,i),i=6,11) /  114.248375d0, 23.2244568d0,
     $     10.7187996d0,  6.96718454d0, 5.62318373d0, 5.36475945  /
      data (xnrg(55, 4,i),i=6,11) /  106.840584d0, 21.7185993d0,
     $     10.0237999d0,  6.51543713d0, 5.25858068d0, 5.01691198  /
      data (xnrg(55, 5,i),i=6,11) /  25.9453850d0, 5.27418900d0,
     $     2.43420005d0,  1.58222198d0, 1.27700436d0, 1.21831715  /
      data (xnrg(55, 6,i),i=6,11) /  22.7030106d0, 4.61507750d0,
     $     2.12999988d0,  1.38449299d0, 1.11741817d0, 1.06606495  /
      data (xnrg(55, 7,i),i=6,10) /  453.340118d0, 18.7333412d0,
     $     3.99040008d0,  1.68592691d0, 1.09821832  /
      data (xnrg(55, 8,i),i=6,10) /  336.051544d0, 13.8866339d0,
     $     2.95799994d0,  1.24974239d0,0.814086258  /
      data (xnrg(55, 9,i),i=6,10) /  329.689514d0, 13.6237364d0,
     $     2.90199995d0,  1.22608256d0,0.798674226  /
      data (xnrg(55,10,i),i=6,10) /  104.882614d0, 4.33405685d0,
     $     0.923200011d0, 0.390048057d0,0.254078567  /
      data (xnrg(55,11,i),i=6,10) /  78.2984161d0, 3.23551989d0,
     $     0.689199984d0, 0.291184038d0,0.189678237  /
      data (xnrg(55,12,i),i=6,10) /  73.4360123d0, 3.03459120d0,
     $     0.646400034d0, 0.273101240d0,0.177899033  /
      data (xnrg(55,13,i),i=6,10) /  35.8091431d0, 1.47973871d0,
     $     0.315200001d0, 0.133170649d0,8.674779534d-02/
      data (xnrg(55,14,i),i=6,10) /  34.7639503d0, 1.43654835d0,
     $     0.305999994d0, 0.129283696d0,8.421581984d-02/
      data (xnrg(55,15,i),i=6,10) /  10.3155775d0,0.426269919d0,
     $     9.080000222d-02, 3.836261109d-02,2.498953044d-02/
      data (xnrg(55,16,i),i=6,10) /  5.95304298d0,0.245997176d0,
     $     5.240000039d-02, 2.213877626d-02,1.442127116d-02/
      data (xnrg(55,17,i),i=6,10) /  5.18051052d0,0.214073882d0,
     $     4.560000077d-02, 1.926580630d-02,1.254980825d-02/
      data (xnrg(56, 1,i),i=6,11) /  798.135559d0, 162.245331d0,
     $     74.8811951d0,  48.6725349d0, 39.2833862d0, 37.4780388  /
      data (xnrg(56, 2,i),i=6,11) /  127.665535d0, 25.9519043d0,
     $     11.9776001d0,  7.78540087d0, 6.28356218d0, 5.99478865  /
      data (xnrg(56, 3,i),i=6,11) /  119.880424d0, 24.3693428d0,
     $     11.2472000d0,  7.31064320d0, 5.90038776d0, 5.62922382  /
      data (xnrg(56, 4,i),i=6,11) /  111.852303d0, 22.7373829d0,
     $     10.4940004d0,  6.82106543d0, 5.50525188d0, 5.25224686  /
      data (xnrg(56, 5,i),i=6,11) /  27.5591106d0, 5.60222769d0,
     $     2.58559990d0,  1.68063152d0, 1.35643029d0, 1.29409277  /
      data (xnrg(56, 6,i),i=6,11) /  24.2314682d0, 4.92578316d0,
     $     2.27340007d0,  1.47770250d0, 1.19264722d0, 1.13783669  /
      data (xnrg(56, 7,i),i=6,11) /  22.6433220d0, 4.60294437d0,
     $     2.12439990d0,  1.38085306d0, 1.11448038d0, 1.06326222  /
      data (xnrg(56, 8,i),i=6,10) /  361.772308d0, 14.9494925d0,
     $     3.18440008d0,  1.34539545d0,0.876394928  /
      data (xnrg(56, 9,i),i=6,10) /  354.774078d0, 14.6603050d0,
     $     3.12279987d0,  1.31936967d0,0.859441698  /
      data (xnrg(56,10,i),i=6,10) /  114.970978d0, 4.75093746d0,
     $     1.01199996d0, 0.427565664d0,0.278517663  /
      data (xnrg(56,11,i),i=6,10) /  87.1598129d0, 3.60169911d0,
     $     0.767199993d0, 0.324138731d0,0.211145014  /
      data (xnrg(56,12,i),i=6,10) /  81.6612015d0, 3.37448025d0,
     $     0.718800008d0, 0.303689927d0,0.197824612  /
      data (xnrg(56,13,i),i=6,10) /  42.0348434d0, 1.73700297d0,
     $     0.370000005d0, 0.156323418d0,0.101829588  /
      data (xnrg(56,14,i),i=6,10) /  40.8533249d0, 1.68817914d0,
     $     0.359600008d0, 0.151929468d0,9.896735102d-02/
      data (xnrg(56,15,i),i=6,10) /  17.7682419d0,0.734235823d0,
     $     0.156399995d0, 6.607833505d-02,4.304363951d-02/
      data (xnrg(56,16,i),i=6,10) /  7.54355049d0,0.311721623d0,
     $     6.639999896d-02, 2.805371769d-02,1.827428304d-02/
      data (xnrg(56,17,i),i=6,10) /  6.63468933d0,0.274164796d0,
     $     5.840000138d-02, 2.467375249d-02,1.607256196d-02/
      data (xnrg(57, 1,i),i=6,11) /  829.770569d0, 168.676102d0,
     $     77.8491974d0,  50.6017227d0, 40.8404274d0, 38.9635239  /
      data (xnrg(57, 2,i),i=6,11) /  133.581100d0, 27.1544247d0,
     $     12.5326004d0,  8.14614868d0, 6.57472086d0, 6.27256632  /
      data (xnrg(57, 3,i),i=6,11) /  125.572166d0, 25.5263634d0,
     $     11.7812004d0,  7.65774155d0, 6.18052912d0, 5.89649057  /
      data (xnrg(57, 4,i),i=6,11) /  116.876808d0, 23.7587662d0,
     $     10.9653997d0,  7.12747383d0, 5.75255251d0, 5.48818254  /
      data (xnrg(57, 5,i),i=6,11) /  29.0193520d0, 5.89906597d0,
     $     2.72259998d0,  1.76968110d0, 1.42830181d0, 1.36266136  /
      data (xnrg(57, 6,i),i=6,11) /  25.6746540d0, 5.21915436d0,
     $     2.40880013d0,  1.56571209d0, 1.26367927d0, 1.20560443  /
      data (xnrg(57, 7,i),i=6,11) /  23.9479465d0, 4.86814880d0,
     $     2.24679995d0,  1.46041262d0, 1.17869258d0, 1.12452340  /
      data (xnrg(57, 8,i),i=6,10) /  385.584503d0, 15.9334812d0,
     $     3.39400005d0,  1.43395054d0,0.934080064  /
      data (xnrg(57, 9,i),i=6,10) /  377.950043d0, 15.6180038d0,
     $     3.32679987d0,  1.40555882d0,0.915585577  /
      data (xnrg(57,10,i),i=6,10) /  122.878075d0, 5.07768202d0,
     $     1.08159995d0, 0.456971377d0,0.297672659  /
      data (xnrg(57,11,i),i=6,10) /  93.5218506d0, 3.86459684d0,
     $     0.823199987d0, 0.347798496d0,0.226557061  /
      data (xnrg(57,12,i),i=6,10) /  86.9780426d0, 3.59418774d0,
     $     0.765600026d0, 0.323462725d0,0.210704684  /
      data (xnrg(57,13,i),i=6,10) /  44.9431992d0, 1.85718477d0,
     $     0.395599991d0, 0.167139307d0,0.108875088  /
      data (xnrg(57,14,i),i=6,10) /  44.9431992d0, 1.85718477d0,
     $     0.395599991d0, 0.167139307d0,0.108875088  /
      data (xnrg(57,15,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/
      data (xnrg(57,16,i),i=6,10) /  6.54380274d0,0.270409107d0,
     $     5.759999901d-02, 2.433575504d-02,1.585238986d-02/
      data (xnrg(57,17,i),i=6,10) /  6.54380274d0,0.270409107d0,
     $     5.759999901d-02, 2.433575504d-02,1.585238986d-02/
      data (xnrg(58, 1,i),i=6,11) /  862.138855d0, 175.255951d0,
     $     80.8860016d0,  52.5756340d0, 42.4335632d0, 40.4834442  /
      data (xnrg(58, 2,i),i=6,11) /  139.603271d0, 28.3786106d0,
     $     13.0976000d0,  8.51339722d0, 6.87112522d0, 6.55534887  /
      data (xnrg(58, 3,i),i=6,11) /  131.404602d0, 26.7119827d0,
     $     12.3283997d0,  8.01341915d0, 6.46759558d0, 6.17036438  /
      data (xnrg(58, 4,i),i=6,11) /  122.007904d0, 24.8018188d0,
     $     11.4468002d0,  7.44038248d0, 6.00509977d0, 5.72912359  /
      data (xnrg(58, 5,i),i=6,11) /  30.5819168d0, 6.21670485d0,
     $     2.86919999d0,  1.86497056d0, 1.50520957d0, 1.43603468  /
      data (xnrg(58, 6,i),i=6,11) /  27.1327629d0, 5.51555967d0,
     $     2.54559994d0,  1.65463161d0, 1.33544588d0, 1.27407277  /
      data (xnrg(58, 7,i),i=6,11) /  25.2696247d0, 5.13681984d0,
     $     2.37080002d0,  1.54101217d0, 1.24374413d0, 1.18658543  /
      data (xnrg(58, 8,i),i=6,10) /  409.578430d0, 16.9249802d0,
     $     3.60520005d0,  1.52318156d0,0.992205441  /
      data (xnrg(58, 9,i),i=6,10) /  401.398682d0, 16.5869694d0,
     $     3.53320003d0,  1.49276197d0,0.972389996  /
      data (xnrg(58,10,i),i=6,10) /  131.603149d0, 5.43822765d0,
     $     1.15839994d0, 0.489419043d0,0.318809152  /
      data (xnrg(58,11,i),i=6,10) /  101.474380d0, 4.19321871d0,
     $     0.893199980d0, 0.377373189d0,0.245822117  /
      data (xnrg(58,12,i),i=6,10) /  94.1580505d0, 3.89088655d0,
     $     0.828800023d0, 0.350164473d0,0.228098273  /
      data (xnrg(58,13,i),i=6,10) /  49.9873810d0, 2.06562519d0,
     $     0.439999998d0, 0.185898125d0,0.121094644  /
      data (xnrg(58,14,i),i=6,10) /  49.9873810d0, 2.06562519d0,
     $     0.439999998d0, 0.185898125d0,0.121094644  /
      data (xnrg(58,15,i),i=6,10) /  39.0356026d0, 1.61306536d0,
     $     0.343600005d0, 0.145169526d0,9.456390887d-02/
      data (xnrg(58,16,i),i=6,10) /  17.1774826d0,0.709823906d0,
     $     0.151199996d0, 6.388135254d-02,4.161252454d-02/
      data (xnrg(58,17,i),i=6,10) /  8.99772835d0,0.371812522d0,
     $     7.919999957d-02, 3.346166015d-02,2.179703489d-02/
      data (xnrg(58,18,i),i=6,10) /  8.99772835d0,0.371812522d0,
     $     7.919999957d-02, 3.346166015d-02,2.179703489d-02/
      data (xnrg(59, 1,i),i=6,11) /  895.129639d0, 181.962326d0,
     $     83.9812012d0,  54.5875053d0, 44.0573349d0, 42.0325928  /
      data (xnrg(59, 2,i),i=6,11) /  145.700043d0, 29.6179657d0,
     $     13.6696005d0,  8.88519478d0, 7.17120171d0, 6.84163475  /
      data (xnrg(59, 3,i),i=6,11) /  137.292465d0, 27.9088688d0,
     $     12.8808002d0,  8.37247753d0, 6.75738955d0, 6.44684029  /
      data (xnrg(59, 4,i),i=6,11) /  127.143257d0, 25.8457355d0,
     $     11.9286003d0,  7.75355101d0, 6.25785637d0, 5.97026443  /
      data (xnrg(59, 5,i),i=6,11) /  32.2105637d0, 6.54777670d0,
     $     3.02199984d0,  1.96429002d0, 1.58536983d0, 1.51251101  /
      data (xnrg(59, 6,i),i=6,11) /  28.5098667d0, 5.79549742d0,
     $     2.67479992d0,  1.73861122d0, 1.40322542d0, 1.33873737  /
      data (xnrg(59, 7,i),i=6,11) /  26.4804516d0, 5.38295746d0,
     $     2.48440003d0,  1.61485183d0, 1.30333972d0, 1.24344218  /
      data (xnrg(59, 8,i),i=6,10) /  432.209076d0, 17.8601456d0,
     $     3.80439997d0,  1.60734272d0, 1.04702830  /
      data (xnrg(59, 9,i),i=6,10) /  423.075012d0, 17.4827003d0,
     $     3.72399998d0,  1.57337415d0, 1.02490103  /
      data (xnrg(59,10,i),i=6,10) /  138.374161d0, 5.71802616d0,
     $     1.21800005d0, 0.514599800d0,0.335211992  /
      data (xnrg(59,11,i),i=6,10) /  107.381989d0, 4.43733835d0,
     $     0.945200026d0, 0.399342954d0,0.260133296  /
      data (xnrg(59,12,i),i=6,10) /  98.8841324d0, 4.08618212d0,
     $     0.870400012d0, 0.367740303d0,0.239547223  /
      data (xnrg(59,13,i),i=6,10) /  51.4415588d0, 2.12571597d0,
     $     0.452800006d0, 0.191306069d0,0.124617398  /
      data (xnrg(59,14,i),i=6,10) /  51.4415588d0, 2.12571597d0,
     $     0.452800006d0, 0.191306069d0,0.124617398  /
      data (xnrg(59,15,i),i=6,10) /  1.59050763d0,6.572443992d-02,
     $     1.400000043d-02, 5.914940499d-03,3.853011411d-03/
      data (xnrg(59,16,i),i=6,10) /  16.9957104d0,0.702312529d0,
     $     0.149599999d0, 6.320536137d-02,4.117217660d-02/
      data (xnrg(59,17,i),i=6,10) /  10.1338062d0,0.418758541d0,
     $     8.919999748d-02, 3.768661991d-02,2.454918623d-02/
      data (xnrg(59,18,i),i=6,10) /  10.1338062d0,0.418758541d0,
     $     8.919999748d-02, 3.768661991d-02,2.454918623d-02/
      data (xnrg(60, 1,i),i=6,11) /  928.774841d0, 188.801743d0,
     $     87.1378021d0,  56.6392822d0, 45.7133141d0, 43.6124687  /
      data (xnrg(60, 2,i),i=6,11) /  151.907654d0, 30.8798542d0,
     $     14.2519999d0,  9.26375294d0, 7.47673416d0, 7.13312626  /
      data (xnrg(60, 3,i),i=6,11) /  143.284775d0, 29.1269913d0,
     $     13.4429998d0,  8.73790550d0, 7.05232525d0, 6.72822142  /
      data (xnrg(60, 4,i),i=6,11) /  132.336166d0, 26.9013538d0,
     $     12.4158001d0,  8.07022953d0, 6.51344633d0, 6.21410799  /
      data (xnrg(60, 5,i),i=6,11) /  33.5812721d0, 6.82641506d0,
     $     3.15060019d0,  2.04787970d0, 1.65283465d0, 1.57687533  /
      data (xnrg(60, 6,i),i=6,11) /  29.9040222d0, 6.07890224d0,
     $     2.80559993d0,  1.82363081d0, 1.47184432d0, 1.40420282  /
      data (xnrg(60, 7,i),i=6,11) /  27.6571712d0, 5.62216139d0,
     $     2.59480000d0,  1.68661153d0, 1.36125672d0, 1.29869735  /
      data (xnrg(60, 8,i),i=6,10) /  454.203522d0, 18.7690201d0,
     $     3.99799991d0,  1.68913794d0, 1.10030997  /
      data (xnrg(60, 9,i),i=6,10) /  444.296936d0, 18.3596516d0,
     $     3.91079998d0,  1.65229630d0, 1.07631123  /
      data (xnrg(60,10,i),i=6,10) /  143.236572d0, 5.91895485d0,
     $     1.26080000d0, 0.532682598d0,0.346991181  /
      data (xnrg(60,11,i),i=6,10) /  110.562996d0, 4.56878710d0,
     $     0.973199964d0, 0.411172837d0,0.267839313  /
      data (xnrg(60,12,i),i=6,10) /  102.065147d0, 4.21763086d0,
     $     0.898400009d0, 0.379570156d0,0.247253239  /
      data (xnrg(60,13,i),i=6,10) /  53.3956108d0, 2.20646310d0,
     $     0.469999999d0, 0.198572993d0,0.129351094  /
      data (xnrg(60,14,i),i=6,10) /  53.3956108d0, 2.20646310d0,
     $     0.469999999d0, 0.198572993d0,0.129351094  /
      data (xnrg(60,15,i),i=6,10) /  1.36329222d0,5.633522943d-02,
     $     1.200000010d-02, 5.069948733d-03,3.302581143d-03/
      data (xnrg(60,16,i),i=6,10) /  17.0411530d0,0.704190373d0,
     $     0.149999991d0, 6.337435544d-02,4.128226265d-02/
      data (xnrg(60,17,i),i=6,10) /  9.58848858d0,0.396224469d0,
     $     8.440000564d-02, 3.565864265d-02,2.322815545d-02/
      data (xnrg(60,18,i),i=6,10) /  9.58848858d0,0.396224469d0,
     $     8.440000564d-02, 3.565864265d-02,2.322815545d-02/
      data (xnrg(61, 1,i),i=6,11) /  963.204529d0, 195.800629d0,
     $     90.3680038d0,  58.7389030d0, 47.4079094d0, 45.2291832  /
      data (xnrg(61, 2,i),i=6,11) /  158.343384d0, 32.1881104d0,
     $     14.8557997d0,  9.65622139d0, 7.79349327d0, 7.43532801  /
      data (xnrg(61, 3,i),i=6,11) /  149.494537d0, 30.3893108d0,
     $     14.0255995d0,  9.11659431d0, 7.35796261d0, 7.01981258  /
      data (xnrg(61, 4,i),i=6,11) /  137.695358d0, 27.9907703d0,
     $     12.9186001d0,  8.39704800d0, 6.77721977d0, 6.46575928  /
      data (xnrg(61, 5,i),i=6,11) /  35.0990677d0, 7.13495350d0,
     $     3.29299998d0,  2.14043927d0, 1.72753906d0, 1.64814651  /
      data (xnrg(61, 6,i),i=6,11) /  31.3663960d0, 6.37617397d0,
     $     2.94280005d0,  1.91281044d0, 1.54382074d0, 1.47287142  /
      data (xnrg(61, 7,i),i=6,11) /  28.9255543d0, 5.87999916d0,
     $     2.71379995d0,  1.76396108d0, 1.42368519d0, 1.35825694  /
      data (xnrg(61, 8,i),i=6,11) /  22.4152260d0, 4.55657673d0,
     $     2.10299993d0,  1.36694312d0, 1.10325372d0, 1.05255151  /
      data (xnrg(61, 9,i),i=6,11) /  21.8908195d0, 4.44997501d0,
     $     2.05380011d0,  1.33496320d0, 1.07744288d0, 1.02792692  /
      data (xnrg(61,10,i),i=6,10) /  150.143921d0, 6.20438671d0,
     $     1.32159996d0, 0.558370352d0,0.363724262  /
      data (xnrg(61,11,i),i=6,10) /  115.607178d0, 4.77722740d0,
     $     1.01760006d0, 0.429931641d0,0.280058891  /
      data (xnrg(61,12,i),i=6,10) /  107.245651d0, 4.43170452d0,
     $     0.944000006d0, 0.398835957d0,0.259803057  /
      data (xnrg(61,13,i),i=6,10) /  54.7134628d0, 2.26092052d0,
     $     0.481599987d0, 0.203473940d0,0.132543594  /
      data (xnrg(61,14,i),i=6,10) /  54.7134628d0, 2.26092052d0,
     $     0.481599987d0, 0.203473940d0,0.132543594  /
      data (xnrg(61,15,i),i=6,10) /  1.81772292d0,7.511363924d-02,
     $     1.599999890d-02, 6.759931799d-03,4.403441679d-03/
      data (xnrg(61,16,i),i=6,10) /  17.0411530d0,0.704190373d0,
     $     0.149999991d0, 6.337435544d-02,4.128226265d-02/
      data (xnrg(61,17,i),i=6,10) /  9.58848858d0,0.396224469d0,
     $     8.440000564d-02, 3.565864265d-02,2.322815545d-02/
      data (xnrg(61,18,i),i=6,10) /  9.58848858d0,0.396224469d0,
     $     8.440000564d-02, 3.565864265d-02,2.322815545d-02/
      data (xnrg(62, 1,i),i=6,11) /  998.382507d0, 202.951614d0,
     $     93.6684036d0,  60.8841515d0, 49.1393318d0, 46.8810349  /
      data (xnrg(62, 2,i),i=6,11) /  164.928314d0, 33.5266991d0,
     $     15.4736004d0,  10.0577888d0, 8.11759758d0, 7.74453688  /
      data (xnrg(62, 3,i),i=6,11) /  155.868423d0, 31.6849995d0,
     $     14.6236000d0,  9.50529194d0, 7.67167902d0, 7.31911182  /
      data (xnrg(62, 4,i),i=6,11) /  143.171799d0, 29.1040230d0,
     $     13.4323997d0,  8.73101616d0, 7.04676437d0, 6.72291613  /
      data (xnrg(62, 5,i),i=6,11) /  36.7255821d0, 7.46559238d0,
     $     3.44560003d0,  2.23962855d0, 1.80759430d0, 1.72452271  /
      data (xnrg(62, 6,i),i=6,11) /  32.8436890d0, 6.67647886d0,
     $     3.08139992d0,  2.00289989d0, 1.61653161d0, 1.54224062  /
      data (xnrg(62, 7,i),i=6,11) /  30.2664165d0, 6.15257025d0,
     $     2.83959985d0,  1.84573066d0, 1.48968101d0, 1.42121983  /
      data (xnrg(62, 8,i),i=6,11) /  23.5770245d0, 4.79274750d0,
     $     2.21199989d0,  1.43779278d0, 1.16043615d0, 1.10710597  /
      data (xnrg(62, 9,i),i=6,11) /  23.0270348d0, 4.68094540d0,
     $     2.16039991d0,  1.40425289d0, 1.13336635d0, 1.08128023  /
      data (xnrg(62,10,i),i=6,10) /  157.096710d0, 6.49169636d0,
     $     1.38279998d0, 0.584227085d0,0.380567431  /
      data (xnrg(62,11,i),i=6,10) /  120.696808d0, 4.98754597d0,
     $     1.06239998d0, 0.448859483d0,0.292388529  /
      data (xnrg(62,12,i),i=6,10) /  112.426170d0, 4.64577866d0,
     $     0.989600003d0, 0.418101788d0,0.272352874  /
      data (xnrg(62,13,i),i=6,10) /  58.6215668d0, 2.42241502d0,
     $     0.515999973d0, 0.218007803d0,0.142010987  /
      data (xnrg(62,14,i),i=6,10) /  58.6215668d0, 2.42241502d0,
     $     0.515999973d0, 0.218007803d0,0.142010987  /
      data (xnrg(62,15,i),i=6,10) /  2.49936914d0,0.103281252d0,
     $     2.199999988d-02, 9.294905700d-03,6.054732017d-03/
      data (xnrg(62,16,i),i=6,10) /  16.9957104d0,0.702312529d0,
     $     0.149599999d0, 6.320536137d-02,4.117217660d-02/
      data (xnrg(62,17,i),i=6,10) /  9.67937469d0,0.399980128d0,
     $     8.519999683d-02, 3.599663451d-02,2.344832569d-02/
      data (xnrg(62,18,i),i=6,10) /  9.67937469d0,0.399980128d0,
     $     8.519999683d-02, 3.599663451d-02,2.344832569d-02/
      data (xnrg(63, 1,i),i=6,11) /  1034.29797d0, 210.252533d0,
     $     97.0380020d0,  63.0743828d0, 50.9070549d0, 48.5675201  /
      data (xnrg(63, 2,i),i=6,11) /  171.647552d0, 34.8925858d0,
     $     16.1040001d0,  10.4675474d0, 8.44831085d0, 8.06005192  /
      data (xnrg(63, 3,i),i=6,11) /  162.376633d0, 33.0079880d0,
     $     15.2342005d0,  9.90217972d0, 7.99200583d0, 7.62471724  /
      data (xnrg(63, 4,i),i=6,11) /  148.729233d0, 30.2337418d0,
     $     13.9538002d0,  9.06992435d0, 7.32029581d0, 6.98387671  /
      data (xnrg(63, 5,i),i=6,11) /  38.3712883d0, 7.80013180d0,
     $     3.60000014d0,  2.33998823d0, 1.88859415d0, 1.80180001  /
      data (xnrg(63, 6,i),i=6,11) /  34.4041214d0, 6.99368429d0,
     $     3.22779989d0,  2.09805942d0, 1.69333446d0, 1.61551392  /
      data (xnrg(63, 7,i),i=6,11) /  31.5625134d0, 6.41604137d0,
     $     2.96120000d0,  1.92477024d0, 1.55347359d0, 1.48208058  /
      data (xnrg(63, 8,i),i=6,11) /  24.7409534d0, 5.02935123d0,
     $     2.32119989d0,  1.50877237d0, 1.21772349d0, 1.16176057  /
      data (xnrg(63, 9,i),i=6,11) /  24.1078262d0, 4.90064907d0,
     $     2.26180005d0,  1.47016263d0, 1.18656170d0, 1.13203084  /
      data (xnrg(63,10,i),i=6,10) /  163.685959d0, 6.76398325d0,
     $     1.44079995d0, 0.608731866d0,0.396529913  /
      data (xnrg(63,11,i),i=6,10) /  129.012894d0, 5.33119059d0,
     $     1.13559997d0, 0.479786158d0,0.312534273  /
      data (xnrg(63,12,i),i=6,10) /  116.606926d0, 4.81854010d0,
     $     1.02639997d0, 0.433649600d0,0.282480776  /
      data (xnrg(63,13,i),i=6,10) /  60.5301743d0, 2.50128436d0,
     $     0.532800019d0, 0.225105733d0,0.146634609  /
      data (xnrg(63,14,i),i=6,10) /  60.5301743d0, 2.50128436d0,
     $     0.532800019d0, 0.225105733d0,0.146634609  /
      data (xnrg(63,15,i),i=6,10) /  1.32307839d0,5.467347428d-02,
     $     1.164602861d-02, 4.920397419d-03,3.205162939d-03/
      data (xnrg(63,16,i),i=6,10) /  14.4508972d0,0.597153425d0,
     $     0.127199993d0, 5.374145508d-02,3.500736132d-02/
      data (xnrg(63,17,i),i=6,10) /  9.99747658d0,0.413125038d0,
     $     8.799999952d-02, 3.717962652d-02,2.421892807d-02/
      data (xnrg(63,18,i),i=6,10) /  9.99747658d0,0.413125038d0,
     $     8.799999952d-02, 3.717962652d-02,2.421892807d-02/
      data (xnrg(64, 1,i),i=6,11) /  1070.96606d0, 217.706436d0,
     $     100.478195d0,  65.3105011d0, 52.7118149d0, 50.2893372  /
      data (xnrg(64, 2,i),i=6,11) /  178.545853d0, 36.2948761d0,
     $     16.7511997d0,  10.8882246d0, 8.78783798d0, 8.38397598  /
      data (xnrg(64, 3,i),i=6,11) /  169.053223d0, 34.3652115d0,
     $     15.8606005d0,  10.3093376d0, 8.32062054d0, 7.93823051  /
      data (xnrg(64, 4,i),i=6,11) /  154.397522d0, 31.3859959d0,
     $     14.4855995d0,  9.41559219d0, 7.59928274d0, 7.25004292  /
      data (xnrg(64, 5,i),i=6,11) /  40.0937309d0, 8.15027046d0,
     $     3.76160002d0,  2.44502759d0, 1.97337091d0, 1.88268077  /
      data (xnrg(64, 6,i),i=6,11) /  35.9901352d0, 7.31609011d0,
     $     3.37660003d0,  2.19477892d0, 1.77139640d0, 1.68998826  /
      data (xnrg(64, 7,i),i=6,11) /  32.9140358d0, 6.69077969d0,
     $     3.08800006d0,  2.00718999d0, 1.61999404d0, 1.54554403  /
      data (xnrg(64, 8,i),i=6,11) /  25.9475174d0, 5.27462196d0,
     $     2.43440008d0,  1.58235204d0, 1.27710927d0, 1.21841717  /
      data (xnrg(64, 9,i),i=6,11) /  25.2653599d0, 5.13595295d0,
     $     2.37039995d0,  1.54075217d0, 1.24353433d0, 1.18638515  /
      data (xnrg(64,10,i),i=6,10) /  170.775070d0, 7.05692673d0,
     $     1.50319993d0, 0.635095596d0,0.413703322  /
      data (xnrg(64,11,i),i=6,10) /  131.103271d0, 5.41757154d0,
     $     1.15400004d0, 0.487560064d0,0.317598224  /
      data (xnrg(64,12,i),i=6,10) /  123.105293d0, 5.08707142d0,
     $     1.08360004d0, 0.457816362d0,0.298223078  /
      data (xnrg(64,13,i),i=6,10) /  63.8475227d0, 2.63836670d0,
     $     0.562000036d0, 0.237442613d0,0.154670894  /
      data (xnrg(64,14,i),i=6,10) /  63.8475227d0, 2.63836670d0,
     $     0.562000036d0, 0.237442613d0,0.154670894  /
      data (xnrg(64,15,i),i=6,10) /  4.21684551d0,0.174252421d0,
     $     3.711760789d-02, 1.568203233d-02,1.021532621d-02/
      data (xnrg(64,16,i),i=6,10) /  3.87365603d0,0.160070822d0,
     $     3.409677744d-02, 1.440574322d-02,9.383948520d-03/
      data (xnrg(64,17,i),i=6,10) /  16.4049511d0,0.677900612d0,
     $     0.144400001d0, 6.100838631d-02,3.974106163d-02/
      data (xnrg(64,18,i),i=6,10) /  9.22494411d0,0.381201744d0,
     $     8.120000362d-02, 3.430665284d-02,2.234746702d-02/
      data (xnrg(64,19,i),i=6,10) /  9.22494411d0,0.381201744d0,
     $     8.120000362d-02, 3.430665284d-02,2.234746702d-02/
      data (xnrg(65, 1,i),i=6,11) /  1108.41211d0, 225.318497d0,
     $     103.991402d0,  67.5940704d0, 54.5548744d0, 52.0476952  /
      data (xnrg(65, 2,i),i=6,11) /  185.631760d0, 37.7353020d0,
     $     17.4160004d0,  11.3203430d0, 9.13659859d0, 8.71670818  /
      data (xnrg(65, 3,i),i=6,11) /  175.902496d0, 35.7575340d0,
     $     16.5032005d0,  10.7270260d0, 8.65773487d0, 8.25985146  /
      data (xnrg(65, 4,i),i=6,11) /  160.178802d0, 32.5612144d0,
     $     15.0279999d0,  9.76815033d0, 7.88383102d0, 7.52151394  /
      data (xnrg(65, 5,i),i=6,11) /  41.9419479d0, 8.52597713d0,
     $     3.93499994d0,  2.55773711d0, 2.06433821d0, 1.96946752  /
      data (xnrg(65, 6,i),i=6,11) /  37.6827354d0, 7.66016245d0,
     $     3.53539991d0,  2.29799843d0, 1.85470438d0, 1.76946771  /
      data (xnrg(65, 7,i),i=6,11) /  34.3486977d0, 6.98241758d0,
     $     3.22259998d0,  2.09467959d0, 1.69060647d0, 1.61291134  /
      data (xnrg(65, 8,i),i=6,11) /  27.1796608d0, 5.52509308d0,
     $     2.54999995d0,  1.65749156d0, 1.33775413d0, 1.27627504  /
      data (xnrg(65, 9,i),i=6,11) /  26.4591331d0, 5.37862396d0,
     $     2.48239994d0,  1.61355186d0, 1.30229056d0, 1.24244118  /
      data (xnrg(65,10,i),i=6,10) /  180.817993d0, 7.47192955d0,
     $     1.59160006d0, 0.672444224d0,0.438032359  /
      data (xnrg(65,11,i),i=6,10) /  140.964417d0, 5.82506275d0,
     $     1.24080002d0, 0.524232686d0,0.341486901  /
      data (xnrg(65,12,i),i=6,10) /  129.512772d0, 5.35184717d0,
     $     1.13999999d0, 0.481645137d0,0.313745201  /
      data (xnrg(65,13,i),i=6,10) /  66.8013229d0, 2.76042628d0,
     $     0.588000000d0, 0.248427495d0,0.161826476  /
      data (xnrg(65,14,i),i=6,10) /  66.8013229d0, 2.76042628d0,
     $     0.588000000d0, 0.248427495d0,0.161826476  /
      data (xnrg(65,15,i),i=6,10) /  4.27164888d0,0.176517054d0,
     $     3.759999946d-02, 1.588583924d-02,1.034808718d-02/
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     $     3.440000117d-02, 1.453385316d-02,9.467399679d-03/
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     $     0.156000003d0, 6.590933353d-02,4.293355718d-02/
      data (xnrg(65,18,i),i=6,10) /  11.5425415d0,0.476971626d0,
     $     0.101599999d0, 4.292556643d-02,2.796185389d-02/
      data (xnrg(65,19,i),i=6,10) /  11.5425415d0,0.476971626d0,
     $     0.101599999d0, 4.292556643d-02,2.796185389d-02/
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     $     107.577003d0,  69.9246979d0, 56.4359131d0, 53.8422890  /
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     $     18.0916004d0,  11.7594805d0, 9.49102497d0, 9.05484581  /
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     $     17.1611996d0,  11.1547232d0, 9.00292778d0, 8.58918095  /
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     $     15.5802002d0,  10.1270790d0, 8.17352009d0, 7.79789019  /
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     $     4.09359980d0,  2.66082668d0, 2.14754128d0, 2.04884672  /
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     $     3.68360019d0,  2.39432788d0, 1.93245149d0, 1.84364188  /
      data (xnrg(66, 7,i),i=6,11) /  35.7194023d0, 7.26105547d0,
     $     3.35119987d0,  2.17826891d0, 1.75807130d0, 1.67727554  /
      data (xnrg(66, 8,i),i=6,11) /  28.4054108d0, 5.77426386d0,
     $     2.66499996d0,  1.73224127d0, 1.39808428d0, 1.33383250  /
      data (xnrg(66, 9,i),i=6,11) /  27.6038780d0, 5.61132765d0,
     $     2.58980012d0,  1.68336153d0, 1.35863364d0, 1.29619491  /
      data (xnrg(66,10,i),i=6,10) /  189.179520d0, 7.81745195d0,
     $     1.66520000d0, 0.703539908d0,0.458288163  /
      data (xnrg(66,11,i),i=6,10) /  150.780121d0, 6.23067665d0,
     $     1.32720006d0, 0.560736358d0,0.365265489  /
      data (xnrg(66,12,i),i=6,10) /  133.102768d0, 5.50019646d0,
     $     1.17159998d0, 0.494996011d0,0.322442025  /
      data (xnrg(66,13,i),i=6,10) /  70.0732193d0, 2.89563084d0,
     $     0.616800010d0, 0.260595351d0,0.169752672  /
      data (xnrg(66,14,i),i=6,10) /  70.0732193d0, 2.89563084d0,
     $     0.616800010d0, 0.260595351d0,0.169752672  /
      data (xnrg(66,15,i),i=6,10) /  1.90860915d0,7.886932045d-02,
     $     1.679999940d-02, 7.097928319d-03,4.623613786d-03/
      data (xnrg(66,16,i),i=6,10) /  1.90860915d0,7.886932045d-02,
     $     1.679999940d-02, 7.097928319d-03,4.623613786d-03/
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     $     0.251599997d0, 0.106299929d0,6.924411654d-02/
      data (xnrg(66,18,i),i=6,10) /  11.9515285d0,0.493872195d0,
     $     0.105200000d0, 4.444655031d-02,2.895262837d-02/
      data (xnrg(66,19,i),i=6,10) /  11.9515285d0,0.493872195d0,
     $     0.105200000d0, 4.444655031d-02,2.895262837d-02/
      data (xnrg(67, 1,i),i=6,11) /  1185.62378d0, 241.014099d0,
     $     111.235397d0,  72.3026428d0, 58.3551445d0, 55.6733170  /
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     $     18.7884007d0,  12.2123985d0, 9.85657215d0, 9.40359402  /
      data (xnrg(67, 3,i),i=6,11) /  190.104141d0, 38.6444511d0,
     $     17.8355999d0,  11.5930815d0, 9.35672474d0, 8.92671776  /
      data (xnrg(67, 4,i),i=6,11) /  172.054718d0, 34.9753571d0,
     $     16.1422005d0,  10.4923773d0, 8.46835136d0, 8.07917118  /
      data (xnrg(67, 5,i),i=6,11) /  45.3697853d0, 9.22278881d0,
     $     4.25659990d0,  2.76677608d0, 2.23305273d0, 2.13042831  /
      data (xnrg(67, 6,i),i=6,11) /  40.9890594d0, 8.33227348d0,
     $     3.84559989d0,  2.49962735d0, 2.01743817d0, 1.92472279  /
      data (xnrg(67, 7,i),i=6,11) /  37.1178246d0, 7.54532671d0,
     $     3.48239994d0,  2.26354861d0, 1.82690001d0, 1.74294114  /
      data (xnrg(67, 8,i),i=6,11) /  29.6631374d0, 6.02993488d0,
     $     2.78299999d0,  1.80894089d0, 1.45998824d0, 1.39289153  /
      data (xnrg(67, 9,i),i=6,11) /  28.8083096d0, 5.85616541d0,
     $     2.70280004d0,  1.75681114d0, 1.41791451d0, 1.35275137  /
      data (xnrg(67,10,i),i=6,10) /  197.995483d0, 8.18175316d0,
     $     1.74280000d0, 0.736325562d0,0.479644865  /
      data (xnrg(67,11,i),i=6,10) /  156.096954d0, 6.45038366d0,
     $     1.37399995d0, 0.580509126d0,0.378145546  /
      data (xnrg(67,12,i),i=6,10) /  139.328461d0, 5.75746059d0,
     $     1.22640002d0, 0.518148780d0,0.337523788  /
      data (xnrg(67,13,i),i=6,10) /  73.1633530d0, 3.02332401d0,
     $     0.643999994d0, 0.272087246d0,0.177238524  /
      data (xnrg(67,14,i),i=6,10) /  73.1633530d0, 3.02332401d0,
     $     0.643999994d0, 0.272087246d0,0.177238524  /
      data (xnrg(67,15,i),i=6,10) /  1.68139374d0,6.948012114d-02,
     $     1.480000000d-02, 6.252937019d-03,4.073183518d-03/
      data (xnrg(67,16,i),i=6,10) /  1.68139374d0,6.948012114d-02,
     $     1.480000000d-02, 6.252937019d-03,4.073183518d-03/
      data (xnrg(67,17,i),i=6,10) /  23.2668552d0,0.961454630d0,
     $     0.204799995d0, 8.652712405d-02,5.636405200d-02/
      data (xnrg(67,18,i),i=6,10) /  9.22494411d0,0.381201744d0,
     $     8.120000362d-02, 3.430665284d-02,2.234746702d-02/
      data (xnrg(67,19,i),i=6,10) /  9.22494411d0,0.381201744d0,
     $     8.120000362d-02, 3.430665284d-02,2.234746702d-02/
      data (xnrg(68, 1,i),i=6,11) /  1225.44031d0, 249.108032d0,
     $     114.971001d0,  74.7307739d0, 60.3148766d0, 57.5429840  /
      data (xnrg(68, 2,i),i=6,11) /  207.872177d0, 42.2563438d0,
     $     19.5025997d0,  12.6766262d0, 10.2312489d0, 9.76105118  /
      data (xnrg(68, 3,i),i=6,11) /  197.490616d0, 40.1459770d0,
     $     18.5286007d0,  12.0435295d0, 9.72027874d0, 9.27356434  /
      data (xnrg(68, 4,i),i=6,11) /  178.168549d0, 36.2181778d0,
     $     16.7157993d0,  10.8652153d0, 8.76926708d0, 8.36625767  /
      data (xnrg(68, 5,i),i=6,11) /  47.0368042d0, 9.56166077d0,
     $     4.41300011d0,  2.86843562d0, 2.31510162d0, 2.20870662  /
      data (xnrg(68, 6,i),i=6,11) /  42.7584038d0, 8.69194698d0,
     $     4.01160002d0,  2.60752678d0, 2.10452342d0, 2.00780582  /
      data (xnrg(68, 7,i),i=6,11) /  38.6228333d0, 7.85126591d0,
     $     3.62360001d0,  2.35532808d0, 1.90097499d0, 1.81361187  /
      data (xnrg(68, 8,i),i=6,11) /  30.9805508d0, 6.29773951d0,
     $     2.90660000d0,  1.88928056d0, 1.52482998d0, 1.45475340  /
      data (xnrg(68, 9,i),i=6,11) /  30.0425854d0, 6.10706949d0,
     $     2.81859994d0,  1.83208072d0, 1.47866428d0, 1.41070926  /
      data (xnrg(68,10,i),i=6,10) /  204.084839d0, 8.43338394d0,
     $     1.79639995d0, 0.758971334d0,0.494396389  /
      data (xnrg(68,11,i),i=6,10) /  166.412537d0, 6.87665367d0,
     $     1.46480000d0, 0.618871748d0,0.403135061  /
      data (xnrg(68,12,i),i=6,10) /  145.417831d0, 6.00909138d0,
     $     1.27999997d0, 0.540794551d0,0.352275312  /
      data (xnrg(68,13,i),i=6,10) /  80.2979126d0, 3.31814504d0,
     $     0.706799984d0, 0.298619986d0,0.194522023  /
      data (xnrg(68,14,i),i=6,10) /  76.1625900d0, 3.14726162d0,
     $     0.670400023d0, 0.283241153d0,0.184504196  /
      data (xnrg(68,15,i),i=6,10) /  1.95405221d0,8.074716479d-02,
     $     1.720000058d-02, 7.266926579d-03,4.733699840d-03/
      data (xnrg(68,16,i),i=6,10) /  1.95405221d0,8.074716479d-02,
     $     1.720000058d-02, 7.266926579d-03,4.733699840d-03/
      data (xnrg(68,17,i),i=6,10) /  27.1749592d0, 1.12294888d0,
     $     0.239199996d0, 0.101060979d0,6.583145261d-02/
      data (xnrg(68,18,i),i=6,10) /  13.3602638d0,0.552085280d0,
     $     0.117600001d0, 4.968549684d-02,3.236529604d-02/
      data (xnrg(68,19,i),i=6,10) /  13.3602638d0,0.552085280d0,
     $     0.117600001d0, 4.968549684d-02,3.236529604d-02/
      data (xnrg(69, 1,i),i=6,11) /  1266.03076d0, 257.359253d0,
     $     118.779198d0,  77.2060928d0, 62.3126945d0, 59.4489899  /
      data (xnrg(69, 2,i),i=6,11) /  215.640228d0, 43.8354378d0,
     $     20.2313995d0,  13.1503439d0, 10.6135836d0, 10.1258154  /
      data (xnrg(69, 3,i),i=6,11) /  205.007126d0, 41.6739349d0,
     $     19.2337990d0,  12.5019064d0, 10.0902338d0, 9.62651730  /
      data (xnrg(69, 4,i),i=6,11) /  184.352707d0, 37.4752960d0,
     $     17.2959995d0,  11.2423429d0, 9.07364559d0, 8.65664768  /
      data (xnrg(69, 5,i),i=6,11) /  49.1749344d0, 9.99630165d0,
     $     4.61359978d0,  2.99882483d0, 2.42033815d0, 2.30910683  /
      data (xnrg(69, 6,i),i=6,11) /  44.5490646d0, 9.05595303d0,
     $     4.17960024d0,  2.71672630d0, 2.19265771d0, 2.09188986  /
      data (xnrg(69, 7,i),i=6,11) /  40.1726074d0, 8.16630459d0,
     $     3.76900005d0,  2.44983768d0, 1.97725320d0, 1.88638449  /
      data (xnrg(69, 8,i),i=6,11) /  32.2873077d0, 6.56337738d0,
     $     3.02920008d0,  1.96897018d0, 1.58914709d0, 1.51611471  /
      data (xnrg(69, 9,i),i=6,11) /  31.2875195d0, 6.36014032d0,
     $     2.93540001d0,  1.90800035d0, 1.53993857d0, 1.46916771  /
      data (xnrg(69,10,i),i=6,10) /  214.354980d0, 8.85777569d0,
     $     1.88679993d0, 0.797164917d0,0.519275844  /
      data (xnrg(69,11,i),i=6,10) /  175.364822d0, 7.24658871d0,
     $     1.54359996d0, 0.652164400d0,0.424822032  /
      data (xnrg(69,12,i),i=6,10) /  152.961395d0, 6.32081270d0,
     $     1.34640002d0, 0.568848252d0,0.370549619  /
      data (xnrg(69,13,i),i=6,10) /  81.6157608d0, 3.37260246d0,
     $     0.718400002d0, 0.303520918d0,0.197714522  /
      data (xnrg(69,14,i),i=6,10) /  81.6157608d0, 3.37260246d0,
     $     0.718400002d0, 0.303520918d0,0.197714522  /
      data (xnrg(69,15,i),i=6,10) /  2.40848303d0,9.952557087d-02,
     $     2.119999938d-02, 8.956909180d-03,5.834559910d-03/
      data (xnrg(69,16,i),i=6,10) /  2.40848303d0,9.952557087d-02,
     $     2.119999938d-02, 8.956909180d-03,5.834559910d-03/
      data (xnrg(69,17,i),i=6,10) /  24.1757164d0,0.999011397d0,
     $     0.212799996d0, 8.990709484d-02,5.856577307d-02/
      data (xnrg(69,18,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/
      data (xnrg(69,19,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/
      data (xnrg(70, 1,i),i=6,11) /  1307.44409d0, 265.777771d0,
     $     122.664604d0,  79.7315903d0, 64.3510132d0, 61.3936348  /
      data (xnrg(70, 2,i),i=6,11) /  223.542587d0, 45.4418335d0,
     $     20.9727993d0,  13.6322508d0, 11.0025291d0, 10.4968863  /
      data (xnrg(70, 3,i),i=6,11) /  212.709091d0, 43.2395935d0,
     $     19.9563999d0,  12.9715948d0, 10.4693165d0, 9.98817825  /
      data (xnrg(70, 4,i),i=6,11) /  190.654129d0, 38.7562523d0,
     $     17.8871994d0,  11.6266212d0, 9.38379478d0, 8.95254326  /
      data (xnrg(70, 5,i),i=6,11) /  51.1212120d0, 10.3919420d0,
     $     4.79619980d0,  3.11751413d0, 2.51613188d0, 2.40049815  /
      data (xnrg(70, 6,i),i=6,11) /  46.3226700d0, 9.41649151d0,
     $     4.34599972d0,  2.82488561d0, 2.27995276d0, 2.17517304  /
      data (xnrg(70, 7,i),i=6,11) /  41.5646286d0, 8.44927597d0,
     $     3.89960003d0,  2.53472710d0, 2.04576707d0, 1.95174980  /
      data (xnrg(70, 8,i),i=6,11) /  33.6025887d0, 6.83074808d0,
     $     3.15259981d0,  2.04917955d0, 1.65388381d0, 1.57787621  /
      data (xnrg(70, 9,i),i=6,11) /  32.5686951d0, 6.62057781d0,
     $     3.05559993d0,  1.98612988d0, 1.60299659d0, 1.52932775  /
      data (xnrg(70,10,i),i=6,10) /  221.398666d0, 9.14884186d0,
     $     1.94879997d0, 0.823359668d0,0.536339164  /
      data (xnrg(70,11,i),i=6,10) /  180.272675d0, 7.44939518d0,
     $     1.58679998d0, 0.670416236d0,0.436711311  /
      data (xnrg(70,12,i),i=6,10) /  156.096954d0, 6.45038366d0,
     $     1.37399995d0, 0.580509126d0,0.378145546  /
      data (xnrg(70,13,i),i=6,10) /  90.0227356d0, 3.72000313d0,
     $     0.792400002d0, 0.334785610d0,0.218080446  /
      data (xnrg(70,14,i),i=6,10) /  84.0242462d0, 3.47212815d0,
     $     0.739600003d0, 0.312477857d0,0.203549087  /
      data (xnrg(70,15,i),i=6,10) /  2.86291385d0,0.118303984d0,
     $     2.520000003d-02, 1.064689271d-02,6.935420446d-03/
      data (xnrg(70,16,i),i=6,10) /  2.86291385d0,0.118303984d0,
     $     2.520000003d-02, 1.064689271d-02,6.935420446d-03/
      data (xnrg(70,17,i),i=6,10) /  24.5847034d0, 1.01591194d0,
     $     0.216399997d0, 9.142807871d-02,5.955654755d-02/
      data (xnrg(70,18,i),i=6,10) /  10.6336794d0,0.439414799d0,
     $     9.360000491d-02, 3.954559937d-02,2.576013282d-02/
      data (xnrg(70,19,i),i=6,10) /  10.6336794d0,0.439414799d0,
     $     9.360000491d-02, 3.954559937d-02,2.576013282d-02/
      data (xnrg(71, 1,i),i=6,11) /  1349.68445d0, 274.364410d0,
     $     126.627602d0,  82.3075256d0, 66.4300385d0, 63.3771133  /
      data (xnrg(71, 2,i),i=6,11) /  231.728455d0, 47.1058617d0,
     $     21.7408009d0,  14.1314487d0, 11.4054298d0, 10.8812704  /
      data (xnrg(71, 3,i),i=6,11) /  220.605057d0, 44.8446884d0,
     $     20.6972008d0,  13.4531116d0, 10.8579473d0, 10.3589487  /
      data (xnrg(71, 4,i),i=6,11) /  197.059998d0, 40.0584412d0,
     $     18.4881992d0,  12.0172691d0, 9.69908524d0, 9.25334454  /
      data (xnrg(71, 5,i),i=6,11) /  53.1058617d0, 10.7953815d0,
     $     4.98239994d0,  3.23854375d0, 2.61381435d0, 2.49369121  /
      data (xnrg(71, 6,i),i=6,11) /  48.2518921d0, 9.80866528d0,
     $     4.52699995d0,  2.94253516d0, 2.37490702d0, 2.26576352  /
      data (xnrg(71, 7,i),i=6,11) /  43.1378517d0, 8.76908112d0,
     $     4.04720020d0,  2.63066673d0, 2.12319946d0, 2.02562356  /
      data (xnrg(71, 8,i),i=6,11) /  34.9477158d0, 7.10418606d0,
     $     3.27880001d0,  2.13120914d0, 1.72008955d0, 1.64103937  /
      data (xnrg(71, 9,i),i=6,11) /  33.8626595d0, 6.88361549d0,
     $     3.17699981d0,  2.06503940d0, 1.66668427d0, 1.59008849  /
      data (xnrg(71,10,i),i=6,10) /  230.032837d0, 9.50563145d0,
     $     2.02480006d0, 0.855469346d0,0.557255507  /
      data (xnrg(71,11,i),i=6,10) /  186.362045d0, 7.70102596d0,
     $     1.64040005d0, 0.693062007d0,0.451462835  /
      data (xnrg(71,12,i),i=6,10) /  163.276962d0, 6.74708271d0,
     $     1.43719995d0, 0.607210875d0,0.395539135  /
      data (xnrg(71,13,i),i=6,10) /  93.0674210d0, 3.84581852d0,
     $     0.819200039d0, 0.346108496d0,0.225456208  /
      data (xnrg(71,14,i),i=6,10) /  88.6139984d0, 3.66178989d0,
     $     0.780000031d0, 0.329546660d0,0.214667782  /
      data (xnrg(71,15,i),i=6,10) /  3.13557220d0,0.129571036d0,
     $     2.759999968d-02, 1.166088227d-02,7.595936768d-03/
      data (xnrg(71,16,i),i=6,10) /  3.13557220d0,0.129571036d0,
     $     2.759999968d-02, 1.166088227d-02,7.595936768d-03/
      data (xnrg(71,17,i),i=6,10) /  25.8116665d0, 1.06661367d0,
     $     0.227200001d0, 9.599103034d-02,6.252887100d-02/
      data (xnrg(71,18,i),i=6,10) /  12.7240610d0,0.525795460d0,
     $     0.112000003d0, 4.731952026d-02,3.082409129d-02/
      data (xnrg(71,19,i),i=6,10) /  12.7240610d0,0.525795460d0,
     $     0.112000003d0, 4.731952026d-02,3.082409129d-02/
      data (xnrg(72, 1,i),i=6,11) /  1393.10791d0, 283.191559d0,
     $     130.701599d0,  84.9556122d0, 68.5672989d0, 65.4161530  /
      data (xnrg(72, 2,i),i=6,11) /  240.261810d0, 48.8405228d0,
     $     22.5414009d0,  14.6518364d0, 11.8254318d0, 11.2819710  /
      data (xnrg(72, 3,i),i=6,11) /  228.935883d0, 46.5381851d0,
     $     21.4787998d0,  13.9611492d0, 11.2679815d0, 10.7501392  /
      data (xnrg(72, 4,i),i=6,11) /  203.809082d0, 41.4303970d0,
     $     19.1214008d0,  12.4288473d0, 10.0312672d0, 9.57026100  /
      data (xnrg(72, 5,i),i=6,11) /  55.4443779d0, 11.2707567d0,
     $     5.20179987d0,  3.38115287d0, 2.72891355d0, 2.60350084  /
      data (xnrg(72, 6,i),i=6,11) /  50.4241333d0, 10.2502394d0,
     $     4.73079967d0,  3.07500434d0, 2.48182249d0, 2.36776543  /
      data (xnrg(72, 7,i),i=6,11) /  44.9285126d0, 9.13308716d0,
     $     4.21519995d0,  2.73986626d0, 2.21133375d0, 2.10970759  /
      data (xnrg(72, 8,i),i=6,11) /  36.5891533d0, 7.43785858d0,
     $     3.43279982d0,  2.23130870d0, 1.80087936d0, 1.71811640  /
      data (xnrg(72, 9,i),i=6,11) /  35.4230919d0, 7.20082092d0,
     $     3.32339978d0,  2.16019893d0, 1.74348700d0, 1.66336167  /
      data (xnrg(72,10,i),i=6,10) /  244.529190d0, 10.1046629d0,
     $     2.15240002d0, 0.909379840d0,0.592372954  /
      data (xnrg(72,11,i),i=6,10) /  198.586227d0, 8.20616531d0,
     $     1.74800003d0, 0.738522530d0,0.481075972  /
      data (xnrg(72,12,i),i=6,10) /  172.865463d0, 7.14330721d0,
     $     1.52160001d0, 0.642869532d0,0.418767303  /
      data (xnrg(72,13,i),i=6,10) /  101.701599d0, 4.20260811d0,
     $     0.895199955d0, 0.378218174d0,0.246372551  /
      data (xnrg(72,14,i),i=6,10) /  97.1118469d0, 4.01294613d0,
     $     0.854799986d0, 0.361149341d0,0.235253856  /
      data (xnrg(72,15,i),i=6,10) /  7.77076530d0,0.321110815d0,
     $     6.839999557d-02, 2.889870666d-02,1.882471144d-02/
      data (xnrg(72,16,i),i=6,10) /  7.77076530d0,0.321110815d0,
     $     6.839999557d-02, 2.889870666d-02,1.882471144d-02/
      data (xnrg(72,17,i),i=6,10) /  29.4925556d0, 1.21871877d0,
     $     0.259599984d0, 0.109679893d0,7.144583762d-02/
      data (xnrg(72,18,i),i=6,10) /  17.3138123d0,0.715457439d0,
     $     0.152400002d0, 6.438834965d-02,4.194278270d-02/
      data (xnrg(72,19,i),i=6,10) /  13.9055805d0,0.574619353d0,
     $     0.122400001d0, 5.171347782d-02,3.368632868d-02/
      data (xnrg(72,20,i),i=6,10) /  2.27215385d0,9.389205277d-02,
     $     1.999999955d-02, 8.449914865d-03,5.504302215d-03/
      data (xnrg(73, 1,i),i=6,11) /  1437.14111d0, 292.142639d0,
     $     134.832794d0,  87.6408768d0, 70.7345657d0, 67.4838181  /
      data (xnrg(73, 2,i),i=6,11) /  249.018982d0, 50.6206856d0,
     $     23.3629990d0,  15.1858730d0, 12.2564507d0, 11.6931810  /
      data (xnrg(73, 3,i),i=6,11) /  237.392487d0, 48.2572441d0,
     $     22.2721996d0,  14.4768572d0, 11.6842070d0, 11.1472359  /
      data (xnrg(73, 4,i),i=6,11) /  210.639175d0, 42.8188210d0,
     $     19.7621994d0,  12.8453655d0, 10.3674374d0, 9.89098072  /
      data (xnrg(73, 5,i),i=6,11) /  57.7274666d0, 11.7348642d0,
     $     5.41599989d0,  3.52038217d0, 2.84128499d0, 2.71070790  /
      data (xnrg(73, 6,i),i=6,11) /  52.6262169d0, 10.6978798d0,
     $     4.93739986d0,  3.20929360d0, 2.59020662d0, 2.47116852  /
      data (xnrg(73, 7,i),i=6,11) /  46.7703362d0, 9.50749397d0,
     $     4.38800001d0,  2.85218573d0, 2.30198646d0, 2.19619393  /
      data (xnrg(73, 8,i),i=6,11) /  38.2263298d0, 7.77066422d0,
     $     3.58640003d0,  2.33114839d0, 1.88145947d0, 1.79499328  /
      data (xnrg(73, 9,i),i=6,11) /  36.9877892d0, 7.51889324d0,
     $     3.47019982d0,  2.25561857d0, 1.82049978d0, 1.73683500  /
      data (xnrg(73,10,i),i=6,10) /  256.980591d0, 10.6191912d0,
     $     2.26200008d0, 0.955685377d0,0.622536540  /
      data (xnrg(73,11,i),i=6,10) /  211.219406d0, 8.72820473d0,
     $     1.85920000d0, 0.785504103d0,0.511679888  /
      data (xnrg(73,12,i),i=6,10) /  183.817245d0, 7.59586716d0,
     $     1.61800003d0, 0.683598101d0,0.445298016  /
      data (xnrg(73,13,i),i=6,10) /  109.654144d0, 4.53123045d0,
     $     0.965200007d0, 0.407792896d0,0.265637606  /
      data (xnrg(73,14,i),i=6,10) /  104.200966d0, 4.30588913d0,
     $     0.917199969d0, 0.387513071d0,0.252427280  /
      data (xnrg(73,15,i),i=6,10) /  11.3607683d0,0.469460249d0,
     $     0.100000001d0, 4.224957153d-02,2.752150968d-02/
      data (xnrg(73,16,i),i=6,10) /  11.3607683d0,0.469460249d0,
     $     0.100000001d0, 4.224957153d-02,2.752150968d-02/
      data (xnrg(73,17,i),i=6,10) /  32.3100243d0, 1.33514500d0,
     $     0.284399986d0, 0.120157786d0,7.827117294d-02/
      data (xnrg(73,18,i),i=6,10) /  20.4039402d0,0.843150616d0,
     $     0.179600000d0, 7.588023692d-02,4.942863062d-02/
      data (xnrg(73,19,i),i=6,10) /  16.5412788d0,0.683534145d0,
     $     0.145600006d0, 6.151537970d-02,4.007131979d-02/
      data (xnrg(73,20,i),i=6,10) /  2.59025526d0,0.107036933d0,
     $     2.280000038d-02, 9.632902220d-03,6.274904124d-03/
      data (xnrg(74, 1,i),i=6,11) /  1482.09094d0, 301.280060d0,
     $     139.050003d0,  90.3820419d0, 72.9469452d0, 69.5945282  /
      data (xnrg(74, 2,i),i=6,11) /  257.936066d0, 52.4333496d0,
     $     24.1996002d0,  15.7296610d0, 12.6953392d0, 12.1119003  /
      data (xnrg(74, 3,i),i=6,11) /  246.087845d0, 50.0248413d0,
     $     23.0879993d0,  15.0071239d0, 12.1121836d0, 11.5555439  /
      data (xnrg(74, 4,i),i=6,11) /  217.582245d0, 44.2302132d0,
     $     20.4135990d0,  13.2687731d0, 10.7091675d0, 10.2170067  /
      data (xnrg(74, 5,i),i=6,11) /  60.1064911d0, 12.2184725d0,
     $     5.63920021d0,  3.66546154d0, 2.95837784d0, 2.82241964  /
      data (xnrg(74, 6,i),i=6,11) /  54.8901253d0, 11.1580877d0,
     $     5.14979982d0,  3.34735298d0, 2.70163393d0, 2.57747483  /
      data (xnrg(74, 7,i),i=6,11) /  48.6249466d0, 9.88449955d0,
     $     4.56199980d0,  2.96528506d0, 2.39326835d0, 2.28328085  /
      data (xnrg(74, 8,i),i=6,11) /  39.8976097d0, 8.11040306d0,
     $     3.74320006d0,  2.43306780d0, 1.96371818d0, 1.87347162  /
      data (xnrg(74, 9,i),i=6,11) /  38.5674057d0, 7.83999872d0,
     $     3.61840010d0,  2.35194802d0, 1.89824688d0, 1.81100917  /
      data (xnrg(74,10,i),i=6,10) /  270.386292d0, 11.1731539d0,
     $     2.37999988d0,  1.00553989d0,0.655011952  /
      data (xnrg(74,11,i),i=6,10) /  223.398148d0, 9.23146629d0,
     $     1.96640003d0, 0.830795586d0,0.541182935  /
      data (xnrg(74,12,i),i=6,10) /  193.269394d0, 7.98645782d0,
     $     1.70120001d0, 0.718749762d0,0.468195915  /
      data (xnrg(74,13,i),i=6,10) /  117.606674d0, 4.85985279d0,
     $     1.03520000d0, 0.437367588d0,0.284902662  /
      data (xnrg(74,14,i),i=6,10) /  111.517303d0, 4.60822201d0,
     $     0.981599987d0, 0.414721817d0,0.270151138  /
      data (xnrg(74,15,i),i=6,10) /  16.5867214d0,0.685411990d0,
     $     0.145999998d0, 6.168437749d-02,4.018140584d-02/
      data (xnrg(74,16,i),i=6,10) /  15.2688732d0,0.630954564d0,
     $     0.134399995d0, 5.678342655d-02,3.698891029d-02/
      data (xnrg(74,17,i),i=6,10) /  35.0366096d0, 1.44781542d0,
     $     0.308400005d0, 0.130297676d0,8.487633616d-02/
      data (xnrg(74,18,i),i=6,10) /  21.2673588d0,0.878829598d0,
     $     0.187199995d0, 7.909119874d-02,5.152026564d-02/
      data (xnrg(74,19,i),i=6,10) /  16.1777344d0,0.668511391d0,
     $     0.142399997d0, 6.016339362d-02,3.919063136d-02/
      data (xnrg(74,20,i),i=6,10) /  2.77202749d0,0.114548303d0,
     $     2.439999953d-02, 1.030889619d-02,6.715248339d-03/
      data (xnrg(75, 1,i),i=6,11) /  1527.95313d0, 310.602966d0,
     $     143.352798d0,  93.1788483d0, 75.2042389d0, 71.7480774  /
      data (xnrg(75, 2,i),i=6,11) /  267.036438d0, 54.2832794d0,
     $     25.0534000d0,  16.2846279d0, 13.1432505d0, 12.5392265  /
      data (xnrg(75, 3,i),i=6,11) /  254.928162d0, 51.8219070d0,
     $     23.9174004d0,  15.5462313d0, 12.5472946d0, 11.9706583  /
      data (xnrg(75, 4,i),i=6,11) /  224.585007d0, 45.6537361d0,
     $     21.0706005d0,  13.6958208d0, 11.0538359d0, 10.5458355  /
      data (xnrg(75, 5,i),i=6,11) /  62.4961662d0, 12.7042475d0,
     $     5.86339998d0,  3.81119061d0, 3.07599521d0, 2.93463159  /
      data (xnrg(75, 6,i),i=6,11) /  57.1646881d0, 11.6204624d0,
     $     5.36319971d0,  3.48606229d0, 2.81358552d0, 2.68428159  /
      data (xnrg(75, 7,i),i=6,11) /  50.4646378d0, 10.2584724d0,
     $     4.73460007d0,  3.07747436d0, 2.48381591d0, 2.36966729  /
      data (xnrg(75, 8,i),i=6,11) /  41.5454445d0, 8.44537544d0,
     $     3.89779997d0,  2.53355718d0, 2.04482269d0, 1.95084894  /
      data (xnrg(75, 9,i),i=6,11) /  40.1384964d0, 8.15937042d0,
     $     3.76580000d0,  2.44775772d0, 1.97557437d0, 1.88478291  /
      data (xnrg(75,10,i),i=6,10) /  284.019226d0, 11.7365065d0,
     $     2.50000000d0,  1.05623937d0,0.688037753  /
      data (xnrg(75,11,i),i=6,10) /  235.349686d0, 9.72533894d0,
     $     2.07159996d0, 0.875242174d0,0.570135593  /
      data (xnrg(75,12,i),i=6,10) /  201.949020d0, 8.34512520d0,
     $     1.77759993d0, 0.751028419d0,0.489222348  /
      data (xnrg(75,13,i),i=6,10) /  124.377693d0, 5.13965082d0,
     $     1.09480000d0, 0.462548316d0,0.301305473  /
      data (xnrg(75,14,i),i=6,10) /  118.242882d0, 4.88614225d0,
     $     1.04079998d0, 0.439733565d0,0.286443889  /
      data (xnrg(75,15,i),i=6,10) /  18.4498882d0,0.762403429d0,
     $     0.162399992d0, 6.861330569d-02,4.469493032d-02/
      data (xnrg(75,16,i),i=6,10) /  18.4498882d0,0.762403429d0,
     $     0.162399992d0, 6.861330569d-02,4.469493032d-02/
      data (xnrg(75,17,i),i=6,10) /  37.6268654d0, 1.55485237d0,
     $     0.331200004d0, 0.139930591d0,9.115123749d-02/
      data (xnrg(75,18,i),i=6,10) /  20.7220421d0,0.856295526d0,
     $     0.182400003d0, 7.706321776d-02,5.019923300d-02/
      data (xnrg(75,19,i),i=6,10) /  15.7233038d0,0.649733007d0,
     $     0.138400003d0, 5.847340822d-02,3.808977082d-02/
      data (xnrg(75,20,i),i=6,10) /  2.75506401d0,0.113847315d0,
     $     2.425068244d-02, 1.024581026d-02,6.674154196d-03/
      data (xnrg(75,21,i),i=6,10) /  2.36718655d0,9.781908989d-02,
     $     2.083650045d-02, 8.803332224d-03,5.734519567d-03/
      data (xnrg(76, 1,i),i=6,11) /  1574.73206d0, 320.112183d0,
     $     147.741608d0,  96.0315552d0, 77.5066452d0, 73.9446716  /
      data (xnrg(76, 2,i),i=6,11) /  276.443817d0, 56.1956139d0,
     $     25.9360008d0,  16.8583145d0, 13.6062717d0, 12.9809685  /
      data (xnrg(76, 3,i),i=6,11) /  264.015778d0, 53.6692390d0,
     $     24.7700005d0,  16.1004181d0, 12.9945765d0, 12.3973846  /
      data (xnrg(76, 4,i),i=6,11) /  231.739120d0, 47.1080284d0,
     $     21.7418003d0,  14.1320982d0, 11.4059544d0, 10.8817711  /
      data (xnrg(76, 5,i),i=6,11) /  64.9860382d0, 13.2103891d0,
     $     6.09700012d0,  3.96302986d0, 3.19854403d0, 3.05154848  /
      data (xnrg(76, 6,i),i=6,11) /  59.5223923d0, 12.0997372d0,
     $     5.58440018d0,  3.62984157d0, 2.92962909d0, 2.79499221  /
      data (xnrg(76, 7,i),i=6,11) /  52.3810692d0, 10.6480455d0,
     $     4.91440010d0,  3.19434381d0, 2.57814074d0, 2.45965719  /
      data (xnrg(76, 8,i),i=6,11) /  43.2913399d0, 8.80028152d0,
     $     4.06160021d0,  2.64002681d0, 2.13075399d0, 2.03283095  /
      data (xnrg(76, 9,i),i=6,11) /  41.7841988d0, 8.49390984d0,
     $     3.92019987d0,  2.54811716d0, 2.05657411d0, 1.96206009  /
      data (xnrg(76,10,i),i=6,10) /  297.334045d0, 12.2867136d0,
     $     2.61720014d0,  1.10575581d0,0.720292985  /
      data (xnrg(76,11,i),i=6,10) /  248.346405d0, 10.2624006d0,
     $     2.18600011d0, 0.923575640d0,0.601620197  /
      data (xnrg(76,12,i),i=6,10) /  212.764481d0, 8.79205132d0,
     $     1.87279999d0, 0.791249990d0,0.515422821  /
      data (xnrg(76,13,i),i=6,10) /  131.512253d0, 5.43447161d0,
     $     1.15759993d0, 0.489081055d0,0.318589002  /
      data (xnrg(76,14,i),i=6,10) /  123.968712d0, 5.12275028d0,
     $     1.09119999d0, 0.461027354d0,0.300314724  /
      data (xnrg(76,15,i),i=6,10) /  21.0401440d0,0.869440377d0,
     $     0.185200006d0, 7.824621350d-02,5.096983537d-02/
      data (xnrg(76,16,i),i=6,10) /  21.0401440d0,0.869440377d0,
     $     0.185200006d0, 7.824621350d-02,5.096983537d-02/
      data (xnrg(76,17,i),i=6,10) /  38.0358543d0, 1.57175291d0,
     $     0.334800005d0, 0.141451567d0,9.214201570d-02/
      data (xnrg(76,18,i),i=6,10) /  26.3569832d0, 1.08914781d0,
     $     0.231999993d0, 9.801901132d-02,6.384990364d-02/
      data (xnrg(76,19,i),i=6,10) /  20.6311550d0,0.852539837d0,
     $     0.181600004d0, 7.672522217d-02,4.997906089d-02/
      data (xnrg(76,20,i),i=6,10) /  3.20493889d0,0.132437468d0,
     $     2.821058221d-02, 1.191885024d-02,7.763978094d-03/
      data (xnrg(76,21,i),i=6,10) /  2.73928213d0,0.113195166d0,
     $     2.411176823d-02, 1.018711925d-02,6.635922473d-03/
      data (xnrg(77, 1,i),i=6,11) /  1622.48718d0, 329.819885d0,
     $     152.222000d0,  98.9438019d0, 79.8571014d0, 76.1871109  /
      data (xnrg(77, 2,i),i=6,11) /  286.047272d0, 58.1478119d0,
     $     26.8369999d0,  17.4439621d0, 14.0789442d0, 13.4319181  /
      data (xnrg(77, 3,i),i=6,11) /  273.376221d0, 55.5720367d0,
     $     25.6481991d0,  16.6712456d0, 13.4552889d0, 12.8369246  /
      data (xnrg(77, 4,i),i=6,11) /  239.078690d0, 48.6000175d0,
     $     22.4304008d0,  14.5796862d0, 11.7672005d0, 11.2264156  /
      data (xnrg(77, 5,i),i=6,11) /  67.6549683d0, 13.7529316d0,
     $     6.34739971d0,  4.12578917d0, 3.32990599d0, 3.17687368  /
      data (xnrg(77, 6,i),i=6,11) /  62.0058670d0, 12.6045790d0,
     $     5.81739998d0,  3.78129101d0, 3.05186319d0, 2.91160870  /
      data (xnrg(77, 7,i),i=6,11) /  54.3742447d0, 11.0532198d0,
     $     5.10139990d0,  3.31589317d0, 2.67624283d0, 2.55325079  /
      data (xnrg(77, 8,i),i=6,11) /  45.1097107d0, 9.16992092d0,
     $     4.23220015d0,  2.75091624d0, 2.22025228d0, 2.11821628  /
      data (xnrg(77, 9,i),i=6,11) /  43.4959831d0, 8.84188175d0,
     $     4.08080006d0,  2.65250659d0, 2.14082623d0, 2.04244041  /
      data (xnrg(77,10,i),i=6,10) /  313.602661d0, 12.9589806d0,
     $     2.76040006d0,  1.16625726d0,0.759703755  /
      data (xnrg(77,11,i),i=6,10) /  262.251984d0, 10.8370209d0,
     $     2.30839992d0, 0.975289166d0,0.635306537  /
      data (xnrg(77,12,i),i=6,10) /  224.625122d0, 9.28216839d0,
     $     1.97720003d0, 0.835358560d0,0.544155300  /
      data (xnrg(77,13,i),i=6,10) /  141.509735d0, 5.84759665d0,
     $     1.24559999d0, 0.526260674d0,0.342807919  /
      data (xnrg(77,14,i),i=6,10) /  134.011627d0, 5.53775311d0,
     $     1.17960000d0, 0.498375952d0,0.324643731  /
      data (xnrg(77,15,i),i=6,10) /  28.8109093d0, 1.19055116d0,
     $     0.253600001d0, 0.107144915d0,6.979455054d-02/
      data (xnrg(77,16,i),i=6,10) /  27.4930611d0, 1.13609385d0,
     $     0.241999999d0, 0.102243967d0,6.660205126d-02/
      data (xnrg(77,17,i),i=6,10) /  43.2618065d0, 1.78770459d0,
     $     0.380800009d0, 0.160886377d0,0.104801908  /
      data (xnrg(77,18,i),i=6,10) /  28.6291370d0, 1.18303990d0,
     $     0.252000004d0, 0.106468923d0,6.935420632d-02/
      data (xnrg(77,19,i),i=6,10) /  22.9487514d0,0.948309720d0,
     $     0.201999992d0, 8.534413576d-02,5.559344962d-02/
      data (xnrg(77,20,i),i=6,10) /  3.66395903d0,0.151405513d0,
     $     3.225097805d-02, 1.362590026d-02,8.875955828d-03/
      data (xnrg(77,21,i),i=6,10) /  3.11492109d0,0.128717676d0,
     $     2.741822600d-02, 1.158408355d-02,7.545909379d-03/
      data (xnrg(78, 1,i),i=6,11) /  1671.17188d0, 339.716522d0,
     $     156.789597d0,  101.912727d0, 82.2533112d0, 78.4731979  /
      data (xnrg(78, 2,i),i=6,11) /  295.883118d0, 60.1472473d0,
     $     27.7598000d0,  18.0437794d0, 14.5630541d0, 13.8937798  /
      data (xnrg(78, 3,i),i=6,11) /  282.937073d0, 57.5155678d0,
     $     26.5452003d0,  17.2542934d0, 13.9258633d0, 13.2858725  /
      data (xnrg(78, 4,i),i=6,11) /  246.507797d0, 50.1102104d0,
     $     23.1273994d0,  15.0327339d0, 12.1328535d0, 11.5752640  /
      data (xnrg(78, 5,i),i=6,11) /  70.2620850d0, 14.2829065d0,
     $     6.59200001d0,  4.28477812d0, 3.45822549d0, 3.29929590  /
      data (xnrg(78, 6,i),i=6,11) /  64.5170593d0, 13.1150541d0,
     $     6.05299997d0,  3.93443012d0, 3.17546129d0, 3.02952647  /
      data (xnrg(78, 7,i),i=6,11) /  56.3929977d0, 11.4635925d0,
     $     5.29080009d0,  3.43900251d0, 2.77560377d0, 2.64804530  /
      data (xnrg(78, 8,i),i=6,11) /  46.9387398d0, 9.54172707d0,
     $     4.40380001d0,  2.86245537d0, 2.31027508d0, 2.20410180  /
      data (xnrg(78, 9,i),i=6,11) /  45.2269554d0, 9.19375515d0,
     $     4.24320030d0,  2.75806618d0, 2.22602296d0, 2.12372160  /
      data (xnrg(78,10,i),i=6,10) /  328.098999d0, 13.5580120d0,
     $     2.88800001d0,  1.22016764d0,0.794821203  /
      data (xnrg(78,11,i),i=6,10) /  276.839203d0, 11.4398079d0,
     $     2.43680000d0,  1.02953756d0,0.670644164  /
      data (xnrg(78,12,i),i=6,10) /  235.849548d0, 9.74599457d0,
     $     2.07599998d0, 0.877101123d0,0.571346521  /
      data (xnrg(78,13,i),i=6,10) /  150.325684d0, 6.21189785d0,
     $     1.32319999d0, 0.559046328d0,0.364164621  /
      data (xnrg(78,14,i),i=6,10) /  142.373154d0, 5.88327599d0,
     $     1.25320005d0, 0.529471636d0,0.344899565  /
      data (xnrg(78,15,i),i=6,10) /  33.7642059d0, 1.39523590d0,
     $     0.297199994d0, 0.125565737d0,8.179392666d-02/
      data (xnrg(78,16,i),i=6,10) /  32.3100243d0, 1.33514500d0,
     $     0.284399986d0, 0.120157786d0,7.827117294d-02/
      data (xnrg(78,17,i),i=6,10) /  46.2156067d0, 1.90976429d0,
     $     0.406800002d0, 0.171871260d0,0.111957498  /
      data (xnrg(78,18,i),i=6,10) /  29.6743279d0, 1.22623014d0,
     $     0.261200011d0, 0.110355884d0,7.188618183d-02/
      data (xnrg(78,19,i),i=6,10) /  23.4940701d0,0.970843792d0,
     $     0.206799999d0, 8.737211674d-02,5.691448227d-02/
      data (xnrg(78,20,i),i=6,10) /  3.38092208d0,0.139709607d0,
     $     2.975962311d-02, 1.257331390d-02,8.190297522d-03/
      data (xnrg(78,21,i),i=6,10) /  2.78356099d0,0.115024894d0,
     $     2.450151928d-02, 1.035178732d-02,6.743188016d-03/
      data (xnrg(79, 1,i),i=6,10) /  372.712921d0, 168.043701d0,
     $     114.162247d0,  92.0403137d0, 82.6876373  /
      data (xnrg(79, 2,i),i=6,11) /  305.964111d0, 62.1965141d0,
     $     28.7056007d0,  18.6585464d0, 15.0592299d0, 14.3671532  /
      data (xnrg(79, 3,i),i=6,11) /  292.764404d0, 59.5132713d0,
     $     27.4672012d0,  17.8535900d0, 14.4095535d0, 13.7473335  /
      data (xnrg(79, 4,i),i=6,11) /  254.075470d0, 51.6485710d0,
     $     23.8374004d0,  15.4942312d0, 12.5053253d0, 11.9306183  /
      data (xnrg(79, 5,i),i=6,11) /  73.0099030d0, 14.8414831d0,
     $     6.84980011d0,  4.45234728d0, 3.59346986d0, 3.42832494  /
      data (xnrg(79, 6,i),i=6,11) /  67.1028519d0, 13.6406965d0,
     $     6.29559994d0,  4.09211922d0, 3.30273151d0, 3.15094781  /
      data (xnrg(79, 7,i),i=6,11) /  58.4735756d0, 11.8865337d0,
     $     5.48600006d0,  3.56588197d0, 2.87800741d0, 2.74574304  /
      data (xnrg(79, 8,i),i=6,11) /  48.8402519d0, 9.92826748d0,
     $     4.58220005d0,  2.97841501d0, 2.40386558d0, 2.29339123  /
      data (xnrg(79, 9,i),i=6,11) /  47.0197487d0, 9.55819416d0,
     $     4.41139984d0,  2.86739564d0, 2.31426215d0, 2.20790577  /
      data (xnrg(79,10,i),i=6,10) /  344.822052d0, 14.2490578d0,
     $     3.03519988d0,  1.28235900d0,0.835332870  /
      data (xnrg(79,11,i),i=6,10) /  292.517059d0, 12.0876627d0,
     $     2.57480001d0,  1.08784199d0,0.708623827  /
      data (xnrg(79,12,i),i=6,10) /  247.846527d0, 10.2417450d0,
     $     2.18160009d0, 0.921716690d0,0.600409269  /
      data (xnrg(79,13,i),i=6,10) /  159.959625d0, 6.61000013d0,
     $     1.40799999d0, 0.594873965d0,0.387502849  /
      data (xnrg(79,14,i),i=6,10) /  151.734421d0, 6.27011108d0,
     $     1.33560002d0, 0.564285278d0,0.367577285  /
      data (xnrg(79,15,i),i=6,10) /  39.2628174d0, 1.62245464d0,
     $     0.345600009d0, 0.146014526d0,9.511433542d-02/
      data (xnrg(79,16,i),i=6,10) /  37.6268654d0, 1.55485237d0,
     $     0.331200004d0, 0.139930591d0,9.115123749d-02/
      data (xnrg(79,17,i),i=6,10) /  48.9876328d0, 2.02431273d0,
     $     0.431199998d0, 0.182180166d0,0.118672751  /
      data (xnrg(79,18,i),i=6,10) /  32.5826836d0, 1.34641194d0,
     $     0.286799997d0, 0.121171772d0,7.893168926d-02/
      data (xnrg(79,19,i),i=6,10) /  24.4029312d0, 1.00840068d0,
     $     0.214800000d0, 9.075208008d-02,5.911620334d-02/
      data (xnrg(79,20,i),i=6,10) /  3.77558589d0,0.156018272d0,
     $     3.323354200d-02, 1.404102985d-02,9.146372788d-03/
      data (xnrg(79,21,i),i=6,10) /  3.08572841d0,0.127511337d0,
     $     2.716126479d-02, 1.147551835d-02,7.475190330d-03/
      data (xnrg(80, 1,i),i=6,10) /  383.689545d0, 172.992691d0,
     $     117.524399d0,  94.7509613d0, 85.1228409  /
      data (xnrg(80, 2,i),i=6,11) /  316.335022d0, 64.3047180d0,
     $     29.6786003d0,  19.2909927d0, 15.5696745d0, 14.8541393  /
      data (xnrg(80, 3,i),i=6,11) /  302.892303d0, 61.5720711d0,
     $     28.4174004d0,  18.4712181d0, 14.9080381d0, 14.2229090  /
      data (xnrg(80, 4,i),i=6,11) /  261.860565d0, 53.2311287d0,
     $     24.5678005d0,  15.9689894d0, 12.8885002d0, 12.2961836  /
      data (xnrg(80, 5,i),i=6,11) /  75.9239883d0, 15.4338598d0,
     $     7.12319994d0,  4.63005686d0, 3.73689818d0, 3.56516171  /
      data (xnrg(80, 6,i),i=6,11) /  69.8890381d0, 14.2070723d0,
     $     6.55700016d0,  4.26202822d0, 3.43986440d0, 3.28177857  /
      data (xnrg(80, 7,i),i=6,11) /  60.6927147d0, 12.3376408d0,
     $     5.69420004d0,  3.70121121d0, 2.98723125d0, 2.84994698  /
      data (xnrg(80, 8,i),i=6,11) /  50.8398209d0, 10.3347406d0,
     $     4.76979971d0,  3.10035419d0, 2.50228214d0, 2.38728476  /
      data (xnrg(80, 9,i),i=6,11) /  48.9212570d0, 9.94473362d0,
     $     4.58979988d0,  2.98335481d0, 2.40785241d0, 2.29719496  /
      data (xnrg(80,10,i),i=6,10) /  363.680939d0, 15.0283613d0,
     $     3.20120001d0,  1.35249329d0,0.881018579  /
      data (xnrg(80,11,i),i=6,10) /  307.604156d0, 12.7111053d0,
     $     2.70759988d0,  1.14394939d0,0.745172381  /
      data (xnrg(80,12,i),i=6,10) /  259.479950d0, 10.7224722d0,
     $     2.28399992d0, 0.964980245d0,0.628591299  /
      data (xnrg(80,13,i),i=6,10) /  171.911148d0, 7.10387278d0,
     $     1.51320004d0, 0.639320552d0,0.416455477  /
      data (xnrg(80,14,i),i=6,10) /  163.504181d0, 6.75647211d0,
     $     1.43920004d0, 0.608055890d0,0.396089584  /
      data (xnrg(80,15,i),i=6,10) /  46.4428215d0, 1.91915357d0,
     $     0.408800006d0, 0.172716260d0,0.112507932  /
      data (xnrg(80,16,i),i=6,10) /  44.7614288d0, 1.84967339d0,
     $     0.393999994d0, 0.166463315d0,0.108434752  /
      data (xnrg(80,17,i),i=6,10) /  54.6680183d0, 2.25904274d0,
     $     0.481200010d0, 0.203304946d0,0.132433504  /
      data (xnrg(80,18,i),i=6,10) /  36.5816765d0, 1.51166201d0,
     $     0.321999997d0, 0.136043623d0,8.861926198d-02/
      data (xnrg(80,19,i),i=6,10) /  26.1752110d0, 1.08163643d0,
     $     0.230399996d0, 9.734302014d-02,6.340955943d-02/
      data (xnrg(80,20,i),i=6,10) /  2.90835667d0,0.120181821d0,
     $     2.559999935d-02, 1.081589051d-02,7.045506500d-03/
      data (xnrg(80,21,i),i=6,10) /  2.90835667d0,0.120181821d0,
     $     2.559999935d-02, 1.081589051d-02,7.045506500d-03/
      data (xnrg(80,22,i),i=6,10) /  3.50529981d0,0.144849256d0,
     $     3.085442446d-02, 1.303586271d-02,8.491603658d-03/
      data (xnrg(81, 1,i),i=6,10) /  394.900269d0, 178.047226d0,
     $     120.958252d0,  97.5194168d0, 87.6099777  /
      data (xnrg(81, 2,i),i=6,11) /  327.151459d0, 66.5034866d0,
     $     30.6934013d0,  19.9506092d0, 16.1020489d0, 15.3620472  /
      data (xnrg(81, 3,i),i=6,11) /  313.320740d0, 63.6919708d0,
     $     29.3957996d0,  19.1071720d0, 15.4213142d0, 14.7125969  /
      data (xnrg(81, 4,i),i=6,11) /  269.824768d0, 54.8500900d0,
     $     25.3150005d0,  16.4546661d0, 13.2804890d0, 12.6701574  /
      data (xnrg(81, 5,i),i=6,11) /  78.9617157d0, 16.0513706d0,
     $     7.40819979d0,  4.81530571d0, 3.88641191d0, 3.70780420  /
      data (xnrg(81, 6,i),i=6,11) /  72.8137817d0, 14.8016167d0,
     $     6.83139992d0,  4.44038773d0, 3.58381724d0, 3.41911578  /
      data (xnrg(81, 7,i),i=6,11) /  63.0269699d0, 12.8121490d0,
     $     5.91319990d0,  3.84356046d0, 3.10212064d0, 2.95955658  /
      data (xnrg(81, 8,i),i=6,11) /  52.9758263d0, 10.7689486d0,
     $     4.97020006d0,  3.23061371d0, 2.60741401d0, 2.48758507  /
      data (xnrg(81, 9,i),i=6,11) /  50.9336205d0, 10.3538074d0,
     $     4.77860022d0,  3.10607433d0, 2.50689888d0, 2.39168930  /
      data (xnrg(81,10,i),i=6,10) /  384.221191d0, 15.8771458d0,
     $     3.38199997d0,  1.42888057d0,0.930777490  /
      data (xnrg(81,11,i),i=6,10) /  327.780884d0, 13.5448675d0,
     $     2.88520002d0,  1.21898472d0,0.794050574  /
      data (xnrg(81,12,i),i=6,10) /  276.748322d0, 11.4360514d0,
     $     2.43600011d0,  1.02919960d0,0.670423985  /
      data (xnrg(81,13,i),i=6,10) /  184.771545d0, 7.63530159d0,
     $     1.62639999d0, 0.687147021d0,0.447609842  /
      data (xnrg(81,14,i),i=6,10) /  175.501160d0, 7.25222206d0,
     $     1.54480004d0, 0.652671397d0,0.425152272  /
      data (xnrg(81,15,i),i=6,10) /  55.8040962d0, 2.30598879d0,
     $     0.491200000d0, 0.207529902d0,0.135185659  /
      data (xnrg(81,16,i),i=6,10) /  53.8500443d0, 2.22524166d0,
     $     0.474000007d0, 0.200262979d0,0.130451962  /
      data (xnrg(81,17,i),i=6,10) /  61.9389153d0, 2.55949736d0,
     $     0.545200050d0, 0.230344683d0,0.150047272  /
      data (xnrg(81,18,i),i=6,10) /  45.2613029d0, 1.87032962d0,
     $     0.398400009d0, 0.168322295d0,0.109645694  /
      data (xnrg(81,19,i),i=6,10) /  34.2640762d0, 1.41589212d0,
     $     0.301600009d0, 0.127424717d0,8.300486952d-02/
      data (xnrg(81,20,i),i=6,10) /  6.95279026d0,0.287309676d0,
     $     6.120000035d-02, 2.585673891d-02,1.684316434d-02/
      data (xnrg(81,21,i),i=6,10) /  5.95304298d0,0.245997176d0,
     $     5.240000039d-02, 2.213877626d-02,1.442127116d-02/
      data (xnrg(81,22,i),i=6,10) /  4.39199686d0,0.181490168d0,
     $     3.865932673d-02, 1.633340120d-02,1.063963026d-02/
      data (xnrg(82, 1,i),i=6,10) /  406.323364d0, 183.197510d0,
     $     124.457153d0,  100.340317d0, 90.1442337  /
      data (xnrg(82, 2,i),i=6,11) /  338.110718d0, 68.7312927d0,
     $     31.7215996d0,  20.6189365d0, 16.6414528d0, 15.8766613  /
      data (xnrg(82, 3,i),i=6,11) /  324.024200d0, 65.8677750d0,
     $     30.4000015d0,  19.7599010d0, 15.9481287d0, 15.2152004  /
      data (xnrg(82, 4,i),i=6,11) /  277.876343d0, 56.4868164d0,
     $     26.0704002d0,  16.9456749d0, 13.6767788d0, 13.0482349  /
      data (xnrg(82, 5,i),i=6,11) /  82.0868378d0, 16.6866474d0,
     $     7.70139980d0,  5.00588465d0, 4.04022741d0, 3.85455060  /
      data (xnrg(82, 6,i),i=6,11) /  75.7662354d0, 15.4017925d0,
     $     7.10839987d0,  4.62043667d0, 3.72913408d0, 3.55775428  /
      data (xnrg(82, 7,i),i=6,11) /  65.3676147d0, 13.2879572d0,
     $     6.13280010d0,  3.98629975d0, 3.21732497d0, 3.06946635  /
      data (xnrg(82, 8,i),i=6,11) /  55.1182213d0, 11.2044554d0,
     $     5.17119980d0,  3.36126304d0, 2.71286035d0, 2.58818555  /
      data (xnrg(82, 9,i),i=6,11) /  52.9523735d0, 10.7641811d0,
     $     4.96799994d0,  3.22918367d0, 2.60625982d0, 2.48648405  /
      data (xnrg(82,10,i),i=6,10) /  406.079315d0, 16.7803879d0,
     $     3.57439995d0,  1.51016879d0,0.983728826  /
      data (xnrg(82,11,i),i=6,10) /  347.139648d0, 14.3448277d0,
     $     3.05559993d0,  1.29097795d0,0.840947270  /
      data (xnrg(82,12,i),i=6,10) /  292.880615d0, 12.1026850d0,
     $     2.57800007d0,  1.08919406d0,0.709504545  /
      data (xnrg(82,13,i),i=6,10) /  197.768265d0, 8.17236423d0,
     $     1.74080002d0, 0.735480547d0,0.479094446  /
      data (xnrg(82,14,i),i=6,10) /  187.634460d0, 7.75360537d0,
     $     1.65160000d0, 0.697793961d0,0.454545259  /
      data (xnrg(82,15,i),i=6,10) /  64.9381561d0, 2.68343496d0,
     $     0.571600020d0, 0.241498560d0,0.157312959  /
      data (xnrg(82,16,i),i=6,10) /  62.7568893d0, 2.59329844d0,
     $     0.552399993d0, 0.233386651d0,0.152028829  /
      data (xnrg(82,17,i),i=6,10) /  66.9376450d0, 2.76605964d0,
     $     0.589199960d0, 0.248934478d0,0.162156731  /
      data (xnrg(82,18,i),i=6,10) /  47.6243439d0, 1.96797740d0,
     $     0.419200003d0, 0.177110210d0,0.115370169  /
      data (xnrg(82,19,i),i=6,10) /  39.0810432d0, 1.61494327d0,
     $     0.344000012d0, 0.145338535d0,9.467399120d-02/
      data (xnrg(82,20,i),i=6,10) /  9.90659046d0,0.409369349d0,
     $     8.720000088d-02, 3.684162721d-02,2.399875596d-02/
      data (xnrg(82,21,i),i=6,10) /  8.72507000d0,0.360545486d0,
     $     7.680000365d-02, 3.244767338d-02,2.113652043d-02/
      data (xnrg(82,22,i),i=6,10) /  5.31246948d0,0.219526812d0,
     $     4.676153511d-02, 1.975654811d-02,1.286948007d-02/
      data (xnrg(82,23,i),i=6,10) /  2.23201036d0,9.223321080d-02,
     $     1.964665018d-02, 8.300625719d-03,5.407054443d-03/
      data (xnrg(83, 1,i),i=6,10) /  417.964874d0, 188.446274d0,
     $     128.022949d0,  103.215149d0, 92.7269363  /
      data (xnrg(83, 2,i),i=6,11) /  349.338593d0, 71.0136948d0,
     $     32.7750015d0,  21.3036423d0, 17.1940765d0, 16.4038887  /
      data (xnrg(83, 3,i),i=6,11) /  334.919525d0, 68.0825806d0,
     $     31.4222012d0,  20.4243279d0, 16.4843845d0, 15.7268114  /
      data (xnrg(83, 4,i),i=6,11) /  286.049408d0, 58.1482468d0,
     $     26.8372002d0,  17.4440918d0, 14.0790491d0, 13.4320183  /
      data (xnrg(83, 5,i),i=6,11) /  85.2503357d0, 17.3297253d0,
     $     7.99819994d0,  5.19880342d0, 4.19593143d0, 4.00309896  /
      data (xnrg(83, 6,i),i=6,11) /  78.7954330d0, 16.0175686d0,
     $     7.39260006d0,  4.80516577d0, 3.87822795d0, 3.69999623  /
      data (xnrg(83, 7,i),i=6,11) /  67.7231903d0, 13.7667990d0,
     $     6.35379982d0,  4.12994909d0, 3.33326364d0, 3.18007684  /
      data (xnrg(83, 8,i),i=6,11) /  57.2925911d0, 11.6464624d0,
     $     5.37519979d0,  3.49386215d0, 2.81988072d0, 2.69028759  /
      data (xnrg(83, 9,i),i=6,11) /  54.9903145d0, 11.1784544d0,
     $     5.15919971d0,  3.35346293d0, 2.70656514d0, 2.58217955  /
      data (xnrg(83,10,i),i=6,10) /  426.346924d0, 17.6179047d0,
     $     3.75279999d0,  1.58554196d0, 1.03282726  /
      data (xnrg(83,11,i),i=6,10) /  365.953094d0, 15.1222534d0,
     $     3.22119999d0,  1.36094320d0,0.886522889  /
      data (xnrg(83,12,i),i=6,10) /  308.513031d0, 12.7486629d0,
     $     2.71560001d0,  1.14732945d0,0.747374117  /
      data (xnrg(83,13,i),i=6,10) /  210.674103d0, 8.70567131d0,
     $     1.85440004d0, 0.783476114d0,0.510358870  /
      data (xnrg(83,14,i),i=6,10) /  199.949524d0, 8.26250076d0,
     $     1.75999999d0, 0.743592501d0,0.484378576  /
      data (xnrg(83,15,i),i=6,10) /  73.5723343d0, 3.04022455d0,
     $     0.647599995d0, 0.273608238d0,0.178229287  /
      data (xnrg(83,16,i),i=6,10) /  71.5273972d0, 2.95572186d0,
     $     0.629599988d0, 0.266003311d0,0.173275426  /
      data (xnrg(83,17,i),i=6,10) /  72.3908234d0, 2.99140072d0,
     $     0.637199998d0, 0.269214272d0,0.175367057  /
      data (xnrg(83,18,i),i=6,10) /  53.0775108d0, 2.19331837d0,
     $     0.467200011d0, 0.197390005d0,0.128580496  /
      data (xnrg(83,19,i),i=6,10) /  42.1711731d0, 1.74263644d0,
     $     0.371199995d0, 0.156830415d0,0.102159843  /
      data (xnrg(83,20,i),i=6,10) /  12.0424147d0,0.497627884d0,
     $     0.105999999d0, 4.478454962d-02,2.917280048d-02/
      data (xnrg(83,21,i),i=6,10) /  11.0881100d0,0.458193213d0,
     $     9.759999812d-02, 4.123558104d-02,2.686099336d-02/
      data (xnrg(83,22,i),i=6,10) /  6.46809006d0,0.267280430d0,
     $     5.693355948d-02, 2.405418642d-02,1.566897519d-02/
      data (xnrg(83,23,i),i=6,10) /  2.80379581d0,0.115861058d0,
     $     2.467963099d-02, 1.042703912d-02,6.792207249d-03/
      data (xnrg(84, 1,i),i=6,10) /  429.872772d0, 193.815140d0,
     $     131.670349d0,  106.155762d0, 95.3687439  /
      data (xnrg(84, 2,i),i=6,11) /  361.101532d0, 73.4048691d0,
     $     33.8786011d0,  22.0209789d0, 17.7730350d0, 16.9562397  /
      data (xnrg(84, 3,i),i=6,11) /  346.285950d0, 70.3931503d0,
     $     32.4886017d0,  21.1174831d0, 17.0438271d0, 16.2605438  /
      data (xnrg(84, 4,i),i=6,11) /  294.474060d0, 59.8608093d0,
     $     27.6276016d0,  17.9578495d0, 14.4937010d0, 13.8276148  /
      data (xnrg(84, 5,i),i=6,11) /  88.4543457d0, 17.9810371d0,
     $     8.29880047d0,  5.39419270d0, 4.35362911d0, 4.15354967  /
      data (xnrg(84, 6,i),i=6,11) /  82.1593170d0, 16.7013817d0,
     $     7.70819998d0,  5.01030445d0, 4.04379463d0, 3.85795403  /
      data (xnrg(84, 7,i),i=6,11) /  70.3878632d0, 14.3084745d0,
     $     6.60379982d0,  4.29244804d0, 3.46441603d0, 3.30520177  /
      data (xnrg(84, 8,i),i=6,11) /  59.6460304d0, 12.1248703d0,
     $     5.59599972d0,  3.63738155d0, 2.93571448d0, 2.80079794  /
      data (xnrg(84, 9,i),i=6,11) /  57.1945343d0, 11.6265287d0,
     $     5.36600018d0,  3.48788238d0, 2.81505442d0, 2.68568301  /
      data (xnrg(84,10,i),i=6,10) /  452.294922d0, 18.6901512d0,
     $     3.98119998d0,  1.68203998d0, 1.09568632  /
      data (xnrg(84,11,i),i=6,10) /  386.720581d0, 15.9804268d0,
     $     3.40400004d0,  1.43817544d0,0.936832190  /
      data (xnrg(84,12,i),i=6,10) /  320.373688d0, 13.2387791d0,
     $     2.81999993d0,  1.19143796d0,0.776106596  /
      data (xnrg(84,13,i),i=6,10) /  227.306259d0, 9.39296055d0,
     $     2.00079989d0, 0.845329463d0,0.550650358  /
      data (xnrg(84,14,i),i=6,10) /  215.127518d0, 8.88969898d0,
     $     1.89359999d0, 0.800037920d0,0.521147311  /
      data (xnrg(84,15,i),i=6,10) /  79.6816254d0, 3.29267836d0,
     $     0.701375306d0, 0.296328098d0,0.193029076  /
      data (xnrg(84,16,i),i=6,10) /  76.9632339d0, 3.18034625d0,
     $     0.677447379d0, 0.286218643d0,0.186443746  /
      data (xnrg(84,17,i),i=6,10) /  77.6650696d0, 3.20934820d0,
     $     0.683625102d0, 0.288828701d0,0.188143954  /
      data (xnrg(84,18,i),i=6,10) /  57.1197777d0, 2.36035657d0,
     $     0.502780914d0, 0.212422788d0,0.138372898  /
      data (xnrg(84,19,i),i=6,10) /  44.6769676d0, 1.84618330d0,
     $     0.393256575d0, 0.166149214d0,0.108230144  /
      data (xnrg(84,20,i),i=6,10) /  14.2691259d0,0.589642107d0,
     $     0.125599995d0, 5.306546390d-02,3.456701711d-02/
      data (xnrg(84,21,i),i=6,10) /  14.2691259d0,0.589642107d0,
     $     0.125599995d0, 5.306546390d-02,3.456701711d-02/
      data (xnrg(84,22,i),i=6,10) /  7.62429142d0,0.315058053d0,
     $     6.711070240d-02, 2.835398540d-02,1.846987754d-02/
      data (xnrg(84,23,i),i=6,10) /  3.43538022d0,0.141959980d0,
     $     3.023897670d-02, 1.277583838d-02,8.322223090d-03/
      data (xnrg(84,24,i),i=6,10) /  2.45154977d0,0.101305217d0,
     $     2.157908306d-02, 9.117070585d-03,5.938889459d-03/
      data (xnrg(85, 1,i),i=6,10) /  441.992126d0, 199.279358d0,
     $     135.382523d0,  109.148605d0, 98.0574646  /
      data (xnrg(85, 2,i),i=6,11) /  372.904938d0, 75.8042755d0,
     $     34.9860001d0,  22.7407856d0, 18.3539867d0, 17.5104923  /
      data (xnrg(85, 3,i),i=6,11) /  357.805847d0, 72.7349243d0,
     $     33.5694008d0,  21.8199997d0, 17.6108246d0, 16.8014851  /
      data (xnrg(85, 4,i),i=6,11) /  302.994598d0, 61.5928688d0,
     $     28.4269981d0,  18.4774551d0, 14.9130726d0, 14.2277126  /
      data (xnrg(85, 5,i),i=6,11) /  92.0271378d0, 18.7073154d0,
     $     8.63399982d0,  5.61207151d0, 4.52947807d0, 4.32131720  /
      data (xnrg(85, 6,i),i=6,11) /  85.4400635d0, 17.3682919d0,
     $     8.01599979d0,  5.21037388d0, 4.20526934d0, 4.01200819  /
      data (xnrg(85, 7,i),i=6,11) /  73.0333481d0, 14.8462505d0,
     $     6.85200024d0,  4.45377731d0, 3.59462404d0, 3.42942595  /
      data (xnrg(85, 8,i),i=6,11) /  62.0058670d0, 12.6045790d0,
     $     5.81739998d0,  3.78129101d0, 3.05186319d0, 2.91160870  /
      data (xnrg(85, 9,i),i=6,11) /  59.4051476d0, 12.0759029d0,
     $     5.57340002d0,  3.62269163d0, 2.92385840d0, 2.78948665  /
      data (xnrg(85,10,i),i=6,11) /  22.2127113d0, 4.51540947d0,
     $     2.08400011d0,  1.35459316d0, 1.09328616d0, 1.04304194  /
      data (xnrg(85,11,i),i=6,10) /  402.625641d0, 16.6376705d0,
     $     3.54399991d0,  1.49732482d0,0.975362301  /
      data (xnrg(85,12,i),i=6,10) /  336.278748d0, 13.8960238d0,
     $     2.96000004d0,  1.25058734d0,0.814636707  /
      data (xnrg(85,13,i),i=6,10) /  242.302475d0, 10.0126486d0,
     $     2.13280010d0, 0.901098907d0,0.586978734  /
      data (xnrg(85,14,i),i=6,10) /  216.029388d0, 8.92696762d0,
     $     1.90153849d0, 0.803391874d0,0.523332119  /
      data (xnrg(85,15,i),i=6,10) /  89.5572205d0, 3.70076704d0,
     $     0.788302481d0, 0.333054453d0,0.216952756  /
      data (xnrg(85,16,i),i=6,10) /  86.6041489d0, 3.57873726d0,
     $     0.762308896d0, 0.322072238d0,0.209798917  /
      data (xnrg(85,17,i),i=6,10) /  84.3500137d0, 3.48558974d0,
     $     0.742467463d0, 0.313689321d0,0.204338253  /
      data (xnrg(85,18,i),i=6,10) /  62.9383812d0, 2.60079837d0,
     $     0.553997576d0, 0.234061599d0,0.152468488  /
      data (xnrg(85,19,i),i=6,10) /  49.2721024d0, 2.03606772d0,
     $     0.433703929d0, 0.183238059d0,0.119361870  /
      data (xnrg(85,20,i),i=6,10) /  18.9016819d0,0.781072855d0,
     $     0.166376784d0, 7.029347867d-02,4.578940198d-02/
      data (xnrg(85,21,i),i=6,10) /  17.1146832d0,0.707228839d0,
     $     0.150647223d0, 6.364781410d-02,4.146039113d-02/
      data (xnrg(85,22,i),i=6,10) /  8.78822899d0,0.363155365d0,
     $     7.735593617d-02, 3.268255293d-02,2.128952183d-02/
      data (xnrg(85,23,i),i=6,10) /  4.10398197d0,0.169588551d0,
     $     3.612415865d-02, 1.526230201d-02,9.941913188d-03/
      data (xnrg(85,24,i),i=6,10) /  2.83769464d0,0.117261857d0,
     $     2.497801557d-02, 1.055310573d-02,6.874327082d-03/
      data (xnrg(86, 1,i),i=6,10) /  454.338654d0, 204.845993d0,
     $     139.164276d0,  112.197540d0, 100.796585  /
      data (xnrg(86, 2,i),i=6,11) /  384.757416d0, 78.2136536d0,
     $     36.0979996d0,  23.4635811d0, 18.9373531d0, 18.0670490  /
      data (xnrg(86, 3,i),i=6,11) /  369.581573d0, 75.1287003d0,
     $     34.6741982d0,  22.5381165d0, 18.1904144d0, 17.3544369  /
      data (xnrg(86, 4,i),i=6,11) /  311.647308d0, 63.3517990d0,
     $     29.2388000d0,  19.0051231d0, 15.3389511d0, 14.6340189  /
      data (xnrg(86, 5,i),i=6,11) /  95.5445023d0, 19.4223270d0,
     $     8.96399975d0,  5.82657051d0, 4.70259953d0, 4.48648214  /
      data (xnrg(86, 6,i),i=6,11) /  88.6589890d0, 18.0226364d0,
     $     8.31799984d0,  5.40667248d0, 4.36370134d0, 4.16315889  /
      data (xnrg(86, 7,i),i=6,11) /  75.4208908d0, 15.3315916d0,
     $     7.07599974d0,  4.59937668d0, 3.71213651d0, 3.54153800  /
      data (xnrg(86, 8,i),i=6,11) /  64.4104691d0, 13.0933867d0,
     $     6.04299974d0,  3.92793012d0, 3.17021489d0, 3.02452135  /
      data (xnrg(86, 9,i),i=6,11) /  61.6583939d0, 12.5339441d0,
     $     5.78480005d0,  3.76010108d0, 3.03476095d0, 2.89529252  /
      data (xnrg(86,10,i),i=6,11) /  23.3851681d0, 4.75374651d0,
     $     2.19400001d0,  1.42609274d0, 1.15099323d0, 1.09809697  /
      data (xnrg(86,11,i),i=6,10) /  422.166168d0, 17.4451427d0,
     $     3.71600008d0,  1.56999409d0, 1.02269936  /
      data (xnrg(86,12,i),i=6,10) /  349.002808d0, 14.4218187d0,
     $     3.07200003d0,  1.29790688d0,0.845460773  /
      data (xnrg(86,13,i),i=6,10) /  257.480469d0, 10.6398468d0,
     $     2.26640010d0, 0.957544327d0,0.623747468  /
      data (xnrg(86,14,i),i=6,10) /  244.029312d0, 10.0840063d0,
     $     2.14800000d0, 0.907520831d0,0.591162026  /
      data (xnrg(86,15,i),i=6,10) /  99.8069687d0, 4.12431622d0,
     $     0.878523052d0, 0.371172220d0,0.241782799  /
      data (xnrg(86,16,i),i=6,10) /  96.6063461d0, 3.99205732d0,
     $     0.850350440d0, 0.359269410d0,0.234029278  /
      data (xnrg(86,17,i),i=6,10) /  91.2637482d0, 3.77128530d0,
     $     0.803323686d0, 0.339400828d0,0.221086800  /
      data (xnrg(86,18,i),i=6,10) /  68.9694824d0, 2.85002112d0,
     $     0.607084632d0, 0.256490648d0,0.167078853  /
      data (xnrg(86,19,i),i=6,10) /  53.9939003d0, 2.23118615d0,
     $     0.475266248d0, 0.200797960d0,0.130800441  /
      data (xnrg(86,20,i),i=6,10) /  22.1267567d0,0.914342403d0,
     $     0.194764599d0, 8.228721470d-02,5.360215902d-02/
      data (xnrg(86,21,i),i=6,10) /  20.1108532d0,0.831039429d0,
     $     0.177020177d0, 7.479026914d-02,4.871862754d-02/
      data (xnrg(86,22,i),i=6,10) /  9.97006226d0,0.411992192d0,
     $     8.775869757d-02, 3.707767278d-02,2.415251732d-02/
      data (xnrg(86,23,i),i=6,10) /  4.80451918d0,0.198536798d0,
     $     4.229043797d-02, 1.786752976d-02,1.163896732d-02/
      data (xnrg(86,24,i),i=6,10) /  3.23821735d0,0.133812636d0,
     $     2.850350551d-02, 1.204260904d-02,7.844595239d-03/
      data (xnrg(87, 1,i),i=6,10) /  466.957123d0, 210.535233d0,
     $     143.029312d0,  115.313629d0, 103.596031  /
      data (xnrg(87, 2,i),i=6,11) /  397.334656d0, 80.7703629d0,
     $     37.2779999d0,  24.2305775d0, 19.5563908d0, 18.6576385  /
      data (xnrg(87, 3,i),i=6,11) /  381.719696d0, 77.5961456d0,
     $     35.8129997d0,  23.2783337d0, 18.7878399d0, 17.9244061  /
      data (xnrg(87, 4,i),i=6,11) /  320.425812d0, 65.1362915d0,
     $     30.0623989d0,  19.5404606d0, 15.7710190d0, 15.0462303  /
      data (xnrg(87, 5,i),i=6,11) /  99.1684570d0, 20.1590061d0,
     $     9.30399990d0,  6.04756927d0, 4.88096666d0, 4.65665197  /
      data (xnrg(87, 6,i),i=6,11) /  92.2403107d0, 18.7506485d0,
     $     8.65400028d0,  5.62507153d0, 4.53997040d0, 4.33132696  /
      data (xnrg(87, 7,i),i=6,11) /  78.0855713d0, 15.8732672d0,
     $     7.32600021d0,  4.76187611d0, 3.84328890d0, 3.66666293  /
      data (xnrg(87, 8,i),i=6,11) /  66.8555756d0, 13.5904293d0,
     $     6.27239990d0,  4.07703924d0, 3.29056048d0, 3.13933635  /
      data (xnrg(87, 9,i),i=6,11) /  63.9457474d0, 12.9989185d0,
     $     5.99940014d0,  3.89959025d0, 3.14734197d0, 3.00269961  /
      data (xnrg(87,10,i),i=6,11) /  24.5789413d0, 4.99641752d0,
     $     2.30599999d0,  1.49889243d0, 1.20974946d0, 1.15415299  /
      data (xnrg(87,11,i),i=6,10) /  445.342133d0, 18.4028416d0,
     $     3.92000008d0,  1.65618324d0, 1.07884324  /
      data (xnrg(87,12,i),i=6,10) /  368.088898d0, 15.2105122d0,
     $     3.24000001d0,  1.36888611d0,0.891696930  /
      data (xnrg(87,13,i),i=6,10) /  274.158081d0, 11.3290148d0,
     $     2.41319990d0,  1.01956666d0,0.664149106  /
      data (xnrg(87,14,i),i=6,10) /  262.206543d0, 10.8351431d0,
     $     2.30800009d0, 0.975120127d0,0.635196447  /
      data (xnrg(87,15,i),i=6,10) /  112.011917d0, 4.62866068d0,
     $     0.985953689d0, 0.416561216d0,0.271349341  /
      data (xnrg(87,16,i),i=6,10) /  108.546692d0, 4.48546743d0,
     $     0.955451965d0, 0.403674394d0,0.262954801  /
      data (xnrg(87,17,i),i=6,10) /  99.9908829d0, 4.13191652d0,
     $     0.880141914d0, 0.371856183d0,0.242228344  /
      data (xnrg(87,18,i),i=6,10) /  76.8030090d0, 3.17372537d0,
     $     0.676037073d0, 0.285622776d0,0.186055616  /
      data (xnrg(87,19,i),i=6,10) /  60.4199524d0, 2.49672937d0,
     $     0.531829774d0, 0.224695817d0,0.146367580  /
      data (xnrg(87,20,i),i=6,10) /  27.0558186d0, 1.11802578d0,
     $     0.238151312d0, 0.100617915d0,6.554283947d-02/
      data (xnrg(87,21,i),i=6,10) /  24.7905121d0, 1.02441657d0,
     $     0.218211561d0, 9.219345450d-02,6.005511805d-02/
      data (xnrg(87,22,i),i=6,10) /  12.6640158d0,0.523314238d0,
     $     0.111471474d0, 4.709622264d-02,3.067863174d-02/
      data (xnrg(87,23,i),i=6,10) /  6.89143038d0,0.284774095d0,
     $     6.065989658d-02, 2.562854625d-02,1.669451967d-02/
      data (xnrg(87,24,i),i=6,10) /  4.82253885d0,0.199281439d0,
     $     4.244905338d-02, 1.793454401d-02,1.168262027d-02/
      data (xnrg(88, 1,i),i=6,10) /  479.815216d0, 216.332504d0,
     $     146.967758d0,  118.488899d0, 106.448647  /
      data (xnrg(88, 2,i),i=6,11) /  410.076080d0, 83.3604355d0,
     $     38.4734001d0,  25.0075836d0, 20.1835098d0, 19.2559376  /
      data (xnrg(88, 3,i),i=6,11) /  394.036865d0, 80.0999832d0,
     $     36.9686012d0,  24.0294685d0, 19.3940773d0, 18.5027847  /
      data (xnrg(88, 4,i),i=6,11) /  329.234161d0, 66.9268646d0,
     $     30.8888016d0,  20.0776196d0, 16.2045574d0, 15.4598446  /
      data (xnrg(88, 5,i),i=6,11) /  102.792412d0, 20.8956852d0,
     $     9.64400005d0,  6.26856852d0, 5.05933380d0, 4.82682180  /
      data (xnrg(88, 6,i),i=6,11) /  95.7043839d0, 19.4548283d0,
     $     8.97900009d0,  5.83632040d0, 4.71046829d0, 4.49398947  /
      data (xnrg(88, 7,i),i=6,11) /  80.8312454d0, 16.4314098d0,
     $     7.58360004d0,  4.92931509d0, 3.97842836d0, 3.79559183  /
      data (xnrg(88, 8,i),i=6,11) /  69.2473831d0, 14.0766373d0,
     $     6.49679995d0,  4.22289848d0, 3.40828276d0, 3.25164843  /
      data (xnrg(88, 9,i),i=6,11) /  66.1883392d0, 13.4547930d0,
     $     6.20980024d0,  4.03634977d0, 3.25771999d0, 3.10800505  /
      data (xnrg(88,10,i),i=6,11) /  25.7599239d0, 5.23648834d0,
     $     2.41680002d0,  1.57091200d0, 1.26787615d0, 1.20960844  /
      data (xnrg(88,11,i),i=6,11) /  22.5452633d0, 4.58301067d0,
     $     2.11520004d0,  1.37487304d0, 1.10965395d0, 1.05865765  /
      data (xnrg(88,12,i),i=6,10) /  399.490082d0, 16.5081005d0,
     $     3.51640010d0,  1.48566401d0,0.967766345  /
      data (xnrg(88,13,i),i=6,10) /  288.972504d0, 11.9411907d0,
     $     2.54360008d0,  1.07466018d0,0.700037122  /
      data (xnrg(88,14,i),i=6,10) /  273.885406d0, 11.3177481d0,
     $     2.41079998d0,  1.01855266d0,0.663488567  /
      data (xnrg(88,15,i),i=6,10) /  135.829346d0, 5.61286688d0,
     $     1.19560003d0, 0.505135894d0,0.329047173  /
      data (xnrg(88,16,i),i=6,10) /  135.829346d0, 5.61286688d0,
     $     1.19560003d0, 0.505135894d0,0.329047173  /
      data (xnrg(88,17,i),i=6,10) /  115.607178d0, 4.77722740d0,
     $     1.01760006d0, 0.429931641d0,0.280058891  /
      data (xnrg(88,18,i),i=6,10) /  91.0679245d0, 3.76319337d0,
     $     0.801599979d0, 0.338672578d0,0.220612422  /
      data (xnrg(88,19,i),i=6,10) /  69.4370193d0, 2.86934090d0,
     $     0.611199975d0, 0.258229375d0,0.168211460  /
      data (xnrg(88,20,i),i=6,10) /  30.5377464d0, 1.26190913d0,
     $     0.268799990d0, 0.113566853d0,7.397782058d-02/
      data (xnrg(88,21,i),i=6,10) /  30.5377464d0, 1.26190913d0,
     $     0.268799990d0, 0.113566853d0,7.397782058d-02/
      data (xnrg(88,22,i),i=6,10) /  19.7677383d0,0.816860855d0,
     $     0.173999995d0, 7.351426035d-02,4.788742587d-02/
      data (xnrg(88,23,i),i=6,10) /  8.54329777d0,0.353034109d0,
     $     7.519999892d-02, 3.177167848d-02,2.069617435d-02/
      data (xnrg(88,24,i),i=6,10) /  8.54329777d0,0.353034109d0,
     $     7.519999892d-02, 3.177167848d-02,2.069617435d-02/
      data (xnrg(89, 1,i),i=6,10) /  492.897217d0, 222.230743d0,
     $     150.974792d0,  121.719460d0, 109.350937  /
      data (xnrg(89, 2,i),i=6,11) /  422.936829d0, 85.9747772d0,
     $     39.6800003d0,  25.7918701d0, 20.8165035d0, 19.8598404  /
      data (xnrg(89, 3,i),i=6,11) /  406.803864d0, 82.6952591d0,
     $     38.1664009d0,  24.8080349d0, 20.0224552d0, 19.1022835  /
      data (xnrg(89, 4,i),i=6,11) /  338.328156d0, 68.7754898d0,
     $     31.7420006d0,  20.6321964d0, 16.6521549d0, 15.8868713  /
      data (xnrg(89, 5,i),i=6,11) /  106.629539d0, 21.6756973d0,
     $     10.0039997d0,  6.50256729d0, 5.24819326d0, 5.00700188  /
      data (xnrg(89, 6,i),i=6,11) /  99.2537231d0, 20.1763401d0,
     $     9.31200027d0,  6.05276918d0, 4.88516331d0, 4.66065598  /
      data (xnrg(89, 7,i),i=6,11) /  83.3296432d0, 16.9392853d0,
     $     7.81799984d0,  5.08167410d0, 4.10139704d0, 3.91290903  /
      data (xnrg(89, 8,i),i=6,11) /  71.8438416d0, 14.6044455d0,
     $     6.74039984d0,  4.38123798d0, 3.53607774d0, 3.37357020  /
      data (xnrg(89, 9,i),i=6,11) /  68.6206512d0, 13.9492350d0,
     $     6.43800020d0,  4.18467903d0, 3.37743568d0, 3.22221899  /
      data (xnrg(89,10,i),i=6,11) /  27.0517559d0, 5.49909258d0,
     $     2.53800011d0,  1.64969170d0, 1.33145881d0, 1.27026904  /
      data (xnrg(89,11,i),i=6,11) /  23.0227718d0, 4.68007898d0,
     $     2.16000009d0,  1.40399289d0, 1.13315642d0, 1.08107996  /
      data (xnrg(89,12,i),i=6,10) /  404.443359d0, 16.7127857d0,
     $     3.55999994d0,  1.50408483d0,0.979765713  /
      data (xnrg(89,13,i),i=6,10) /  306.695313d0, 12.6735487d0,
     $     2.69959998d0,  1.14056945d0,0.742970705  /
      data (xnrg(89,14,i),i=6,10) /  289.472382d0, 11.9618473d0,
     $     2.54800010d0,  1.07651913d0,0.701248050  /
      data (xnrg(89,15,i),i=6,10) /  138.121368d0, 5.70758009d0,
     $     1.21577489d0, 0.513659716d0,0.334599614  /
      data (xnrg(89,16,i),i=6,10) /  134.087570d0, 5.54089117d0,
     $     1.18026841d0, 0.498658359d0,0.324827671  /
      data (xnrg(89,17,i),i=6,10) /  118.722435d0, 4.90595865d0,
     $     1.04502118d0, 0.441516966d0,0.287605584  /
      data (xnrg(89,18,i),i=6,10) /  93.6906281d0, 3.87157130d0,
     $     0.824685633d0, 0.348426163d0,0.226965934  /
      data (xnrg(89,19,i),i=6,10) /  74.1787567d0, 3.06528354d0,
     $     0.652937829d0, 0.275863439d0,0.179698348  /
      data (xnrg(89,20,i),i=6,10) /  37.7796021d0, 1.56116390d0,
     $     0.332544416d0, 0.140498593d0,9.152124077d-02/
      data (xnrg(89,21,i),i=6,10) /  34.9634132d0, 1.44479060d0,
     $     0.307755679d0, 0.130025461d0,8.469901234d-02/
      data (xnrg(89,22,i),i=6,10) /  18.3879013d0,0.759841919d0,
     $     0.161854371d0, 6.838277727d-02,4.454476759d-02/
      data (xnrg(89,23,i),i=6,10) /  11.4448824d0,0.472936064d0,
     $     0.100740388d0, 4.256238416d-02,2.772527561d-02/
      data (xnrg(89,24,i),i=6,10) /  8.36247349d0,0.345561922d0,
     $     7.360834628d-02, 3.109921142d-02,2.025812678d-02/
      data (xnrg(90, 1,i),i=6,10) /  506.266418d0, 228.258469d0,
     $     155.069794d0,  125.020943d0, 112.316940  /
      data (xnrg(90, 2,i),i=6,11) /  436.411560d0, 88.7139282d0,
     $     40.9441986d0,  26.6135941d0, 21.4797153d0, 20.4925709  /
      data (xnrg(90, 3,i),i=6,11) /  419.807465d0, 85.3386383d0,
     $     39.3864021d0,  25.6010303d0, 20.6624794d0, 19.7128944  /
      data (xnrg(90, 4,i),i=6,11) /  347.479706d0, 70.6358185d0,
     $     32.6006012d0,  21.1902828d0, 17.1025829d0, 16.3166008  /
      data (xnrg(90, 5,i),i=6,11) /  110.473068d0, 22.4570122d0,
     $     10.3646002d0,  6.73695612d0, 5.43736744d0, 5.18748236  /
      data (xnrg(90, 6,i),i=6,11) /  102.971481d0, 20.9320869d0,
     $     9.66079998d0,  6.27948856d0, 5.06814718d0, 4.83523035  /
      data (xnrg(90, 7,i),i=6,11) /  86.2522583d0, 17.5333958d0,
     $     8.09220028d0,  5.25990343d0, 4.24524498d0, 4.05014610  /
      data (xnrg(90, 8,i),i=6,11) /  74.4147110d0, 15.1270542d0,
     $     6.98159981d0,  4.53801727d0, 3.66261339d0, 3.49429083  /
      data (xnrg(90, 9,i),i=6,11) /  71.0295105d0, 14.4389095d0,
     $     6.66400003d0,  4.33157825d0, 3.49599743d0, 3.33533192  /
      data (xnrg(90,10,i),i=6,11) /  28.3414593d0, 5.76126385d0,
     $     2.65899992d0,  1.72834122d0, 1.39493656d0, 1.33082950  /
      data (xnrg(90,11,i),i=6,11) /  24.9029655d0, 5.06228542d0,
     $     2.33640003d0,  1.51865232d0, 1.22569752d0, 1.16936815  /
      data (xnrg(90,12,i),i=6,10) /  439.570862d0, 18.1643562d0,
     $     3.86919999d0,  1.63472044d0, 1.06486225  /
      data (xnrg(90,13,i),i=6,10) /  324.509003d0, 13.4096622d0,
     $     2.85640001d0,  1.20681679d0,0.786124408  /
      data (xnrg(90,14,i),i=6,10) /  307.376953d0, 12.7017164d0,
     $     2.70560002d0,  1.14310443d0,0.744621992  /
      data (xnrg(90,15,i),i=6,10) /  156.505951d0, 6.46728468d0,
     $     1.37759995d0, 0.582030118d0,0.379136324  /
      data (xnrg(90,16,i),i=6,10) /  152.325180d0, 6.29452324d0,
     $     1.34080005d0, 0.566482306d0,0.369008392  /
      data (xnrg(90,17,i),i=6,10) /  131.875809d0, 5.44949436d0,
     $     1.16079998d0, 0.490433037d0,0.319469690  /
      data (xnrg(90,18,i),i=6,10) /  104.246414d0, 4.30776739d0,
     $     0.917599976d0, 0.387682080d0,0.252537370  /
      data (xnrg(90,19,i),i=6,10) /  82.6155090d0, 3.41391516d0,
     $     0.727200031d0, 0.307238907d0,0.200136423  /
      data (xnrg(90,20,i),i=6,10) /  42.8528175d0, 1.77080405d0,
     $     0.377200007d0, 0.159365386d0,0.103811137  /
      data (xnrg(90,21,i),i=6,10) /  39.9444618d0, 1.65062225d0,
     $     0.351599991d0, 0.148549497d0,9.676562995d-02/
      data (xnrg(90,22,i),i=6,10) /  27.0386295d0, 1.11731541d0,
     $     0.238000005d0, 0.100553982d0,6.550119072d-02/
      data (xnrg(90,23,i),i=6,10) /  22.2671070d0,0.920142114d0,
     $     0.195999995d0, 8.280916512d-02,5.394215882d-02/
      data (xnrg(90,24,i),i=6,10) /  19.5405216d0,0.807471633d0,
     $     0.172000006d0, 7.266926765d-02,4.733699560d-02/
      data (xnrg(91, 1,i),i=6,10) /  519.889099d0, 234.400482d0,
     $     159.242432d0,  128.385025d0, 115.339180  /
      data (xnrg(91, 2,i),i=6,11) /  449.894806d0, 91.4548035d0,
     $     42.2091980d0,  27.4358406d0, 22.1433449d0, 21.1257038  /
      data (xnrg(91, 3,i),i=6,11) /  433.034882d0, 88.0275192d0,
     $     40.6273994d0,  26.4076767d0, 21.3135185d0, 20.3340130  /
      data (xnrg(91, 4,i),i=6,11) /  356.705872d0, 72.5113220d0,
     $     33.4662018d0,  21.7529202d0, 17.5566864d0, 16.7498341  /
      data (xnrg(91, 5,i),i=6,11) /  114.408257d0, 23.2569580d0,
     $     10.7337999d0,  6.97693491d0, 5.63105297d0, 5.37226677  /
      data (xnrg(91, 6,i),i=6,11) /  106.606094d0, 21.6709328d0,
     $     10.0018005d0,  6.50113726d0, 5.24703884d0, 5.00590086  /
      data (xnrg(91, 7,i),i=6,11) /  88.9744873d0, 18.0867710d0,
     $     8.34759998d0,  5.42591286d0, 4.37923002d0, 4.17797375  /
      data (xnrg(91, 8,i),i=6,11) /  76.9813232d0, 15.6487970d0,
     $     7.22239971d0,  4.69453621d0, 3.78893948d0, 3.61481118  /
      data (xnrg(91, 9,i),i=6,11) /  73.3701630d0, 14.9147177d0,
     $     6.88359976d0,  4.47431755d0, 3.61120176d0, 3.44524169  /
      data (xnrg(91,10,i),i=6,11) /  29.5693417d0, 6.01086807d0,
     $     2.77420020d0,  1.80322099d0, 1.45537162d0, 1.38848710  /
      data (xnrg(91,11,i),i=6,11) /  26.0988693d0, 5.30538940d0,
     $     2.44860005d0,  1.59158194d0, 1.28455877d0, 1.22552431  /
      data (xnrg(91,12,i),i=6,11) /  21.4602070d0, 4.36244011d0,
     $     2.01340008d0,  1.30870342d0, 1.05624866d0, 1.00770664  /
      data (xnrg(91,13,i),i=6,10) /  337.823822d0, 13.9598703d0,
     $     2.97359991d0,  1.25633335d0,0.818379641  /
      data (xnrg(91,14,i),i=6,10) /  321.827850d0, 13.2988701d0,
     $     2.83279991d0,  1.19684589d0,0.779629350  /
      data (xnrg(91,15,i),i=6,10) /  168.684692d0, 6.97054577d0,
     $     1.48479998d0, 0.627321661d0,0.408639371  /
      data (xnrg(91,16,i),i=6,10) /  163.367859d0, 6.75083828d0,
     $     1.43799996d0, 0.607548833d0,0.395759314  /
      data (xnrg(91,17,i),i=6,10) /  140.691757d0, 5.81379557d0,
     $     1.23839998d0, 0.523218691d0,0.340826362  /
      data (xnrg(91,18,i),i=6,10) /  106.165833d0, 4.38708353d0,
     $     0.934495151d0, 0.394820213d0,0.257187188  /
      data (xnrg(91,19,i),i=6,10) /  83.1835709d0, 3.43738890d0,
     $     0.732200205d0, 0.309351444d0,0.201512545  /
      data (xnrg(91,20,i),i=6,10) /  43.9338608d0, 1.81547582d0,
     $     0.386715561d0, 0.163385674d0,0.106429957  /
      data (xnrg(91,21,i),i=6,10) /  40.5537643d0, 1.67580032d0,
     $     0.356963187d0, 0.150815427d0,9.824166447d-02/
      data (xnrg(91,22,i),i=6,10) /  20.6577549d0,0.853638947d0,
     $     0.181834131d0, 7.682414353d-02,5.004349723d-02/
      data (xnrg(91,23,i),i=6,10) /  12.9717808d0,0.536032021d0,
     $     0.114180483d0, 4.824076593d-02,3.142419457d-02/
      data (xnrg(91,24,i),i=6,10) /  9.23429012d0,0.381587923d0,
     $     8.128226548d-02, 3.434140980d-02,2.237010561d-02/
      data (xnrg(92, 1,i),i=6,10) /  533.762024d0, 240.655319d0,
     $     163.491714d0,  131.810898d0, 118.416931  /
      data (xnrg(92, 2,i),i=6,11) /  463.810791d0, 94.2836533d0,
     $     43.5148010d0,  28.2844772d0, 22.8282757d0, 21.7791576  /
      data (xnrg(92, 3,i),i=6,11) /  446.547974d0, 90.7744598d0,
     $     41.8951988d0,  27.2317429d0, 21.9786186d0, 20.9685478  /
      data (xnrg(92, 4,i),i=6,11) /  365.940582d0, 74.3885498d0,
     $     34.3325996d0,  22.3160782d0, 18.0112076d0, 17.1834660  /
      data (xnrg(92, 5,i),i=6,11) /  118.268829d0, 24.0417385d0,
     $     11.0959997d0,  7.21236372d0, 5.82106686d0, 5.55354786  /
      data (xnrg(92, 6,i),i=6,11) /  110.470932d0, 22.4565792d0,
     $     10.3643999d0,  6.73682594d0, 5.43726254d0, 5.18738222  /
      data (xnrg(92, 7,i),i=6,11) /  91.7372208d0, 18.6483803d0,
     $     8.60680008d0,  5.59439182d0, 4.51520872d0, 4.30770350  /
      data (xnrg(92, 8,i),i=6,11) /  79.4626694d0, 16.1532059d0,
     $     7.45519972d0,  4.84585571d0, 3.91106844d0, 3.73132753  /
      data (xnrg(92, 9,i),i=6,11) /  75.7129440d0, 15.3909588d0,
     $     7.10339975d0,  4.61718655d0, 3.72651100d0, 3.55525160  /
      data (xnrg(92,10,i),i=6,11) /  30.7140846d0, 6.24357176d0,
     $     2.88160014d0,  1.87303054d0, 1.51171470d0, 1.44224083  /
      data (xnrg(92,11,i),i=6,11) /  27.1285000d0, 5.51469278d0,
     $     2.54519987d0,  1.65437162d0, 1.33523607d0, 1.27387261  /
      data (xnrg(92,12,i),i=6,11) /  22.2745323d0, 4.52797604d0,
     $     2.08979988d0,  1.35836315d0, 1.09632885d0, 1.04594493  /
      data (xnrg(92,13,i),i=6,10) /  354.637756d0, 14.6546717d0,
     $     3.12159991d0,  1.31886268d0,0.859111428  /
      data (xnrg(92,14,i),i=6,10) /  335.233551d0, 13.8528328d0,
     $     2.95079994d0,  1.24670041d0,0.812104702  /
      data (xnrg(92,15,i),i=6,10) /  177.818756d0, 7.34799194d0,
     $     1.56519997d0, 0.661290348d0,0.430766672  /
      data (xnrg(92,16,i),i=6,10) /  173.092667d0, 7.15269661d0,
     $     1.52359998d0, 0.643714488d0,0.419317722  /
      data (xnrg(92,17,i),i=6,10) /  147.099228d0, 6.07857132d0,
     $     1.29480004d0, 0.547047496d0,0.356348515  /
      data (xnrg(92,18,i),i=6,10) /  117.833893d0, 4.86924171d0,
     $     1.03719997d0, 0.438212574d0,0.285453111  /
      data (xnrg(92,19,i),i=6,10) /  88.6594391d0, 3.66366792d0,
     $     0.780400038d0, 0.329715669d0,0.214777872  /
      data (xnrg(92,20,i),i=6,10) /  47.7152290d0, 1.97173309d0,
     $     0.419999987d0, 0.177448213d0,0.115590341  /
      data (xnrg(92,21,i),i=6,10) /  43.7616806d0, 1.80836093d0,
     $     0.385199994d0, 0.162745357d0,0.106012858  /
      data (xnrg(92,22,i),i=6,10) /  32.1282539d0, 1.32763362d0,
     $     0.282799989d0, 0.119481795d0,7.783082873d-02/
      data (xnrg(92,23,i),i=6,10) /  19.2224197d0,0.794326723d0,
     $     0.169200003d0, 7.148627937d-02,4.656639323d-02/
      data (xnrg(92,24,i),i=6,10) /  14.6781130d0,0.606542647d0,
     $     0.129199997d0, 5.458644778d-02,3.555779159d-02/

c  initialize the trivial parts of xnrg:
c  (non-trivial parts are given in the data statements above)
       norbz = norb(iz)
       do 50 k = 1, 5
          do 30 j = 1, norbz
             xnrg(iz,j,k) = xnrdat(k)
 30       continue 
 50    continue 
       if (iz.gt.3) then
c look-up coefficients for this element
          do 100 i = 1, 24
             nparmz(i) = nparms(iz,i)
             benaz(i)  = binden(iz,i)/ kev2ry
             do 80 j = 1, 11
                xnrgz(i,j) = xnrg(iz,i,j)
                xscz(i,j)  = xsc(iz,i,j)
 80          continue 
 100      continue 
c calculate fp and fpp for each energy point
          do 200 i = 1, npts
             ener = energy(i) / 1000
             call cromer(iz,ener,nparmz,norbz,benaz,xnrgz,xscz,f1,f2)
             fp(i)  = f1 - relcor(iz) + kpcor(iz)
             fpp(i) = f2
 200      continue 
       end if
       return
       end
       subroutine cromer(iz,ener,nparms,norb,benaz,xnrg,xsc,f1,f2)
c modified from cowan-brennan routines      matt newville oct 1996
c this routine reads data for f' and f" according to an
c algorithm by cromer and lieberman, given to fuoss.
c converted to direct access file by brennan
c converted to internal data 3-may-1993 smb
       implicit none
       integer        iz, irb, ipr, icount,i0,inxs, norb, nparms(24)
       double precision  benaz(24), xnrg(24,11), xsc(24,11)
       double precision  ener, f1, f2, zero, fourpi
       double precision  f1orb, f2orb, en_s(11), xs_s(11), aknint
       double precision  xlnnrg(11),xln_xs(11),en_int(5), xs_int(5)
       double precision  xsedga, f1corr, xlne, energa, bena, xsb 
       double precision  var, au, kev2ry, fscinv, tiny, tinlog 
       double precision  finepi, sigma0, sigma1, sigma2, sigma3, gauss
       parameter (zero=0, fourpi=12.56637061435917d0, tiny =  1.d-9)
       parameter (au = 2.80022d+7 ,kev2ry = 0.02721d0)
c finepi = 1/(4*alpha*pi**2)
       parameter (finepi = 3.47116243d0, fscinv =137.036d0 ) 
       common /gaus/ xsb,bena,xs_int, energa, xsedga,icount
       external sigma0,sigma1,sigma2,sigma3
       save
c      executable code
c ener is in kev
       xlne   = log(ener)
       energa = ener /  kev2ry
       f1     = zero
       f2     = zero
       tinlog = log(tiny)
      
c      main loop through the orbitals
       do 400 irb=1,norb
          icount= 6
          f1orb = zero
          f1corr= zero
          f2orb = zero
          xsb   = zero
          bena  = benaz(irb)
          if (nparms(irb) .eq. 11) xsedga = xsc(irb,11)/ au
         
c      also copy subset into second array
          do 110 ipr=6,10
             xs_int(ipr-5) = xsc(irb,ipr)/ au
             en_int(ipr-5) = xnrg(irb,ipr)
 110       continue 
          
c   the sorting routine messes up subsequent calls with same energy
c   so copy to second array before sorting.
          do 150 ipr=1,nparms(irb)
             xs_s(ipr) = xsc(irb,ipr)
             en_s(ipr) = xnrg(irb,ipr)
 150       continue 
          call sort(nparms(irb),en_s,xs_s)
          call sort(5,en_int,xs_int)
c      convert to log of energy,xsect
          do 190 ipr=1,nparms(irb)
             xlnnrg(ipr) = log(en_s(ipr))
             xln_xs(ipr) = log(max(tiny,xs_s(ipr)))
             if (xln_xs(ipr).le.tinlog) xln_xs(ipr) = zero
 190      continue 
c
          if (bena .le. energa) then
             do 250 i0 = 1, nparms(irb)
                if (abs(xln_xs(i0)) .ge. tiny ) go to 255
 250         continue
 255         continue
             inxs = nparms(irb) - i0 + 1
             xsb  = exp(aknint(xlne,inxs,xlnnrg(i0),xln_xs(i0)))/au
             f2orb= fscinv * energa * xsb / fourpi
             var  = energa-bena
             if (abs(var). le. tiny) var = 1
             f1corr = - finepi * xsb * energa * log((energa+bena)/var)
          end if
c
          if((bena.gt.energa).and.(nparms(irb).eq.11)) then
             f1orb  = gauss(sigma3) 
             f1corr = finepi * xsedga * bena**2 * log((-bena+energa)
     $            /(-bena-energa)) / energa 
          else
             if (nparms(irb).eq.11)   then
                f1orb = gauss(sigma0)
             elseif ((nparms(irb).eq.10).and.
     $               (iz.ge.79).and.(irb.eq.1)) then
                f1orb = gauss(sigma1)
             else 
                f1orb = gauss(sigma2)
             end if
          end if
          f1 = f1 + f1orb * 2 * finepi + f1corr
          f2 = f2 + f2orb
 400   continue 
c      this is the end of the loop over orbits
     
c      
c      note: the jensen correction to f' was subsequently shown to be incorrect
c      (see l. kissel and r.h. pratt, acta cryst. a46, 170 (1990))
c      and that the relativistic correction that ludwig used is also
c      wrong.  this section retained as comments for historical reasons.
c      
c      jensen_cor = -0.5*float(iz)
c      1			*(energa/fscinv**2)**2
c      
c      subtract relcor ala ludwig and change back to real*4
c      
c      f1 = sumf1+jensen_cor-relcor(iz)
c      
c      kissel and pratt give better corrections.  the relativistic correction
c      that ludwig used is (5/3)(e_tot/mc^2).  kissel and pratt say that this
c      should be simply (e_tot/mc^2), but their correction (kpcor) apparently
c      takes this into account.  so we can use the old relcor and simply add
c      the (energy independent) kpcor term:
c      
       return
       end
       double precision function sigma0( x)
       implicit none
       double precision  x, xsb, bena, xs_int(5)
       double precision  energa, d_prod, xsedga, tiny
       parameter(tiny=1.d-30)
       integer icount
       common /gaus/ xsb, bena, xs_int, energa, xsedga, icount
       save
c      executable code
       icount = icount-1
       sigma0 = xs_int(icount)* bena/(x*x)
       d_prod = (energa*x)**2 - bena**2
       if(abs( d_prod) .gt. tiny)
     $      sigma0 =bena * ( sigma0 * bena - xsb* energa**2)/ d_prod
       return
       end
c***********************************************************************
       double precision function sigma1( x)
       implicit none
       double precision  x, xsb, bena, xs_int(5)
       double precision  energa, xsedga, half
       parameter (half = 0.5d0)
       integer icount
       common /gaus/ xsb, bena, xs_int,
     $      energa, xsedga, icount
       save
c      executable code
       icount = icount-1
       sigma1 = half* bena**3* xs_int( icount)
     $ /( sqrt(x)*( energa**2* x**2- bena**2* x))
       return
       end
c***********************************************************************
       double precision function sigma2(x)
       implicit none
       double precision x, zero, tiny, p1, denom, eps
       double precision xsb, bena, xs_int(5), energa, xsedga
       integer icount
       common /gaus/ xsb, bena, xs_int, energa, xsedga,icount
       parameter (zero = 0, tiny = 1.d-18, eps = 1.d-5, p1 = 1.001d0)
       save
       icount=icount-1
c     code modified by chris t. chantler, may 12-1992
c     code modified by matt newville  oct 1996 
       if ((abs(x).lt.tiny).or.(energa.lt.tiny)) then
          sigma2= zero
       elseif (abs(xs_int(icount)-xsb).lt.tiny) then
          sigma2=-2*xs_int(icount)*bena/x**3
       else
          denom= x**3*energa**2-bena**2/ x
          if (abs(denom).lt.eps) then
cc chantler:        sigma2=-2*xs_int(icount)*bena/x**3
             denom= x**3*(energa*p1)**2-bena**2/ x
             print*, ' weird point at e =  ', energa * 27.21d0
          end if
          sigma2= 2*(xs_int(icount)*(bena/x)**3/x-
     $         bena* xsb* energa**2)/ denom
       endif
       return
       end
c***********************************************************************
       double precision function sigma3( x)
       implicit none
       double precision  x, xsb, bena, xs_int(5), energa, xsedga
       integer icount
       common /gaus/ xsb,bena,xs_int, energa, xsedga,icount
       save
c      executable code
       icount = icount-1
       sigma3 = bena**3*( xs_int( icount)
     $      - xsedga* x**2)/( x**2*( x**2* energa**2- bena**2))
       return
       end
c***********************************************************************
       subroutine lgndr (index,dbb,dcc)
       implicit none
       integer index, ip
       double precision  dbb, dcc, const, d_x(2), d_a(3)
       double precision half,zero,one
       parameter(half = 0.5d0, zero = 0d0, one = 1d0)
       data d_x(1), d_x(2) /.04691007703067d0, .23076534494716d0/
       data d_a(1), d_a(2) /.11846344252810d0, .23931433524968d0/
       data d_a(3)         /.28444444444444d0/

c      executable code
c      warning! this routine has been stripped so it is only useful
c      with abs$cromer in this set of routines.
       dcc = half
       const=zero
       ip= index
c      ip limited to 1,2,3
       if ( ip .gt. 3) then
          ip   = 6 - ip
          const= -one
       end if
       dbb = d_a(ip)
       if( ip .eq. 3) return
       dcc= -const+ sign( d_x(ip), const)
       return
       end
c***********************************************************************
       double precision function gauss (sigma)
       implicit none
       integer i
       double precision  b, c, sigma, zero
       parameter (zero  = 0.d0)
       external sigma
       gauss = zero
       do 10 i=1,5
          call lgndr( i, b, c)
          gauss = gauss + b * sigma(c)
 10    continue 
       return
       end
c*************************************************************
c***********************************************
c      bubble sort.  largest becomes last
       subroutine sort (n,a,b)
       implicit none
       integer i, n, j
       double precision  a(*), b(*), x, y
       
       do 11 i=1,n-1
          do 10 j=i+1,n
             if(a(j).lt.a(i)) then
        	x=a(j)
        	y=a(i)
        	a(i)=x
        	a(j)=y
        	x=b(j)
        	y=b(i)
        	b(i)=x
        	b(j)=y
             end if
 10       continue 
 11    continue 
       return
       end
c      aitken repeated interpolation
c      xlne   = abscissa at which interpolation is desired
c      xlnnrg = vector of n values of abscissa
c      xln_xs = vector of n values of ordinate
c      t      = temporary storage vector of 4*(m+1) locations)
       double precision function aknint( xlne, n, xlnnrg, xln_xs)
       implicit none
       integer n, i, ii, j
       double precision  t(20), xlne, xlnnrg(n), xln_xs( n)
c      executable code
       if(n .le. 2) then
          write(*,'(a)') ' aknint:  too few points, funct=y(1)'
          aknint = xln_xs(1)
          return
       end if
       if (xlnnrg(2) .gt. xlnnrg(1)) then
          do 10 i = 1, n
             if (xlnnrg(i) .ge. xlne) go to 30
 10       continue 
       else
          do 20 i = 1, n
             if (xlnnrg(i) .le. xlne) go to 30
 20       continue 
       end if
 30    continue 
       ii = min(n-2, max(1, i-1))
       do 40 i= ii, ii+2
          t(i-ii+1) = xln_xs(i)
          t(i-ii+4) = xlnnrg(i)- xlne
 40    continue 
       
       do 70 i=1,2
          do 60 j=i+1,3
             t(j) = ( t(i)*t(j+3)-t(j)*t(i+3))
     $            /( xlnnrg( j + ii - 1)- xlnnrg( i + ii - 1))
 60       continue 
 70    continue 
       aknint= t(3)
       return
       end
       subroutine convl2(npts, x, y, gamma, xout, yout)
c  broaden the two arrays x and y with a lorentzian 
c  arrays are assumed to be on the same even grid
c
c  note: gamma is the lorentzian width in units of grid points!!
       implicit none
       integer npts, i, j
       double precision x(npts), y(npts), xout(npts), yout(npts)
       double precision gamma, sum, factr, zero, one, small
       double precision  tmpx, tmpy, gami2
       parameter  (zero = 0.d0, one = 1.d0, small = 1.d-20)

      gamma = max(small, gamma)
      gami2 = one /(gamma*gamma)
       do 100 i = 1, npts
          sum  = zero
          tmpx = zero
          tmpy = zero
          do 50 j = 1, npts
             factr = 1 / ( 1 + gami2 * (j-i) * (j-i) )
             sum   = sum  + factr
             tmpx  = tmpx + x(j) *  factr
             tmpy  = tmpy + y(j) *  factr
 50       continue 
          yout(i) = tmpy / max (small, sum)
          xout(i) = tmpx / max (small, sum)
 100   continue 
       return
       end
       subroutine  dkfit
c     part of diffkk
c  match the externally supplied mu(E) to f'' from CL, allowing
c  a band-limited differential KK transform to be done.  here, we
c  set up for, and call to lmdif1, for a non-linear least-squares 
c  fit using subroutine dkfcn.
c        include "dkcom.f"
c#{dkcom.f:
       implicit none
       integer    mpts,mdoc,mtitle,mvarys, npts,ndoc,ntitle
       integer    iencol,imucol,iatz, npad, numvar
       parameter (mpts = 2**14, mdoc = 20, mtitle = 10, mvarys=20)
       double precision egrid, e0, elow, ehigh, ewidth
       double precision epad,  xvarys(mvarys)
       double precision energy(mpts), f2ex(mpts), f2cl(mpts)
       character*100    doc(mdoc), title(mtitle), versn*6
       character*100    inpfil, xmufil, outfil, label
       logical  active, isfeff
       integer  ne0, nelo, nehi, ne0ish, ne0dif, iprint
       common /dfkdat/  energy, f2ex, f2cl, xvarys, egrid, e0, elow, 
     $      ehigh,  ewidth, epad, npad,  npts, ndoc, ntitle, iencol, 
     $      imucol, ne0, nelo, nehi, ne0ish, ne0dif, iprint,
     $      iatz, numvar, active, isfeff
       common /dfkchr/  doc, title, label, inpfil, xmufil, outfil,
     $      versn
       save
c#dkcom.f}
       integer   lenwrk, lenfvc, lminfo, nofx, i, iwork(mvarys)
       parameter(lenwrk = 2*mpts*(mvarys + 1)  + 20*mvarys )
       parameter(lenfvc = mpts)
       double precision  work(lenwrk), fvect(lenfvc), toler, etmp
       parameter (toler = 1.d-5)
       external  nofx, dkfcn
c make sure e0 is set
       if (e0.le.0) call findee(npts, energy, f2ex, e0)
c find useful indices in the energy array
       ne0  = min(npts, max(1, nofx( e0  , energy, npts)) )
       etmp = e0 - elow
       etmp = energy(1) 
       nelo = min(npts, max(1, nofx( etmp, energy, npts)) )
       etmp = energy(npts) - ehigh
       etmp = energy(npts)
       nehi = min(npts, max(1, nofx( etmp, energy, npts)) )
       ne0ish =  ne0 - 5
       ne0dif = 200

cc       ne0 = min(npts, max(1, nofx(e0,energy,npts)))
       nelo = int ( elow / egrid)
       nehi = npts - int(ehigh/ egrid)

cc       print*, "dkfit: ne0, nelo, nehi, ne0ish, ne0dif, npts" 
cc       print*, ne0, nelo, nehi, ne0ish, ne0dif, npts
cc       print*, e0, elow, ehigh, egrid
c initialize variables
       do 10 i = 1, mvarys
          xvarys(i) = 1.d0
 10    continue
c xvarys(4) and xvarys(5) should be pretty small
       xvarys(4) = 1.d-4
       xvarys(5) = 1.d-6
       numvar = 5
       lminfo = 0
c  call lmdif1
       call lmdif1 (dkfcn, npts, numvar, xvarys, fvect,
     $               toler, lminfo, iwork, work, lenwrk)
c done!
       return
       end
       subroutine dkfcn(m,n,x,f,iflag)
c fitting function to match feff's mu to CL f''
c used by lmdif1, called in routine dkfit
c        include "dkcom.f"
c#{dkcom.f:
       implicit none
       integer    mpts,mdoc,mtitle,mvarys, npts,ndoc,ntitle
       integer    iencol,imucol,iatz, npad, numvar
       parameter (mpts = 2**14, mdoc = 20, mtitle = 10, mvarys=20)
       double precision egrid, e0, elow, ehigh, ewidth
       double precision epad,  xvarys(mvarys)
       double precision energy(mpts), f2ex(mpts), f2cl(mpts)
       character*100    doc(mdoc), title(mtitle), versn*6
       character*100    inpfil, xmufil, outfil, label
       logical  active, isfeff
       integer  ne0, nelo, nehi, ne0ish, ne0dif, iprint
       common /dfkdat/  energy, f2ex, f2cl, xvarys, egrid, e0, elow, 
     $      ehigh,  ewidth, epad, npad,  npts, ndoc, ntitle, iencol, 
     $      imucol, ne0, nelo, nehi, ne0ish, ne0dif, iprint,
     $      iatz, numvar, active, isfeff
       common /dfkchr/  doc, title, label, inpfil, xmufil, outfil,
     $      versn
       save
c#dkcom.f}
       integer m,n,iflag, i, ipos
       double precision x(n),f(m), de, shifte, f2new
c
       ipos = 1
       do 100 i = 1, npts
          shifte  = energy(i) + x(1)
          call lintrp(energy,f2ex,npts,shifte,ipos,f2new)
          de   = shifte - e0 
          f(i) = 0
          if ((i.gt.nelo).and.(i.lt.nehi)) then
             f(i) = -f2cl(i) + x(2) + x(3) * f2new
     $                       + de * (x(4) + x(5)  * de )
          end if
cc          if (abs(i-ne0).lt.ne0dif) f(i) = f(i) * (i - ne0)/ne0dif
          if ((i.gt.nelo).and.(i.le.ne0ish))
     $         f(i) = f(i) * (i - nelo) / ne0dif
 100   continue 
       return
       end
      subroutine lmdif1(fcn,m,n,x,fvec,tol,info,iwa,wa,lwa)
      integer m,n,info,lwa
      integer iwa(n)
      double precision tol
      double precision x(n),fvec(m),wa(lwa)
      external fcn
c     **********
c
c     subroutine lmdif1
c
c     the purpose of lmdif1 is to minimize the sum of the squares of
c     m nonlinear functions in n variables by a modification of the
c     levenberg-marquardt algorithm. this is done by using the more
c     general least-squares solver lmdif. the user must provide a
c     subroutine which calculates the functions. the jacobian is
c     then calculated by a forward-difference approximation.
c
c     the subroutine statement is
c
c       subroutine lmdif1(fcn,m,n,x,fvec,tol,info,iwa,wa,lwa)
c
c     where
c
c       fcn is the name of the user-supplied subroutine which
c         calculates the functions. fcn must be declared
c         in an external statement in the user calling
c         program, and should be written as follows.
c
c         subroutine fcn(m,n,x,fvec,iflag)
c         integer m,n,iflag
c         double precision x(n),fvec(m)
c         ----------
c         calculate the functions at x and
c         return this vector in fvec.
c         ----------
c         return
c         end
c
c         the value of iflag should not be changed by fcn unless
c         the user wants to terminate execution of lmdif1.
c         in this case set iflag to a negative integer.
c
c       m is a positive integer input variable set to the number
c         of functions.
c
c       n is a positive integer input variable set to the number
c         of variables. n must not exceed m.
c
c       x is an array of length n. on input x must contain
c         an initial estimate of the solution vector. on output x
c         contains the final estimate of the solution vector.
c
c       fvec is an output array of length m which contains
c         the functions evaluated at the output x.
c
c       tol is a nonnegative input variable. termination occurs
c         when the algorithm estimates either that the relative
c         error in the sum of squares is at most tol or that
c         the relative error between x and the solution is at
c         most tol.
c
c       info is an integer output variable. if the user has
c         terminated execution, info is set to the (negative)
c         value of iflag. see description of fcn. otherwise,
c         info is set as follows.
c
c         info = 0  improper input parameters.
c
c         info = 1  algorithm estimates that the relative error
c                   in the sum of squares is at most tol.
c
c         info = 2  algorithm estimates that the relative error
c                   between x and the solution is at most tol.
c
c         info = 3  conditions for info = 1 and info = 2 both hold.
c
c         info = 4  fvec is orthogonal to the columns of the
c                   jacobian to machine precision.
c
c         info = 5  number of calls to fcn has reached or
c                   exceeded 200*(n+1).
c
c         info = 6  tol is too small. no further reduction in
c                   the sum of squares is possible.
c
c         info = 7  tol is too small. no further improvement in
c                   the approximate solution x is possible.
c
c       iwa is an integer work array of length n.
c
c       wa is a work array of length lwa.
c
c       lwa is a positive integer input variable not less than
c         m*n+5*n+m.
c
c     subprograms called
c
c       user-supplied ...... fcn
c
c       minpack-supplied ... lmdif
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer maxfev,mode,mp5n,nfev,nprint
      double precision epsfcn,factor,ftol,gtol,xtol,zero
      data factor,zero /1.0d2,0.0d0/
      info = 0
c
c     check the input parameters for errors.
c
      if (n .le. 0 .or. m .lt. n .or. tol .lt. zero
     *    .or. lwa .lt. m*n + 5*n + m) go to 10
c
c     call lmdif.
c
      maxfev = 200*(n + 1)
      ftol = tol
      xtol = tol
      gtol = zero
      epsfcn = zero
      mode = 1
      nprint = 0
      mp5n = m + 5*n
      call lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn,wa(1),
     *           mode,factor,nprint,info,nfev,wa(mp5n+1),m,iwa,
     *           wa(n+1),wa(2*n+1),wa(3*n+1),wa(4*n+1),wa(5*n+1))
      if (info .eq. 8) info = 4
   10 continue
      return
c
c     last card of subroutine lmdif1.
c
      end
      double precision function dpmpar(i)
      integer i
c     **********
c
c     Function dpmpar
c
c     This function provides double precision machine parameters
c     when the appropriate set of data statements is activated (by
c     removing the c from column 1) and all other data statements are
c     rendered inactive. Most of the parameter values were obtained
c     from the corresponding Bell Laboratories Port Library function.
c
c     The function statement is
c
c       double precision function dpmpar(i)
c
c     where
c
c       i is an integer input variable set to 1, 2, or 3 which
c         selects the desired machine parameter. If the machine has
c         t base b digits and its smallest and largest exponents are
c         emin and emax, respectively, then these parameters are
c
c         dpmpar(1) = b**(1 - t), the machine precision,
c
c         dpmpar(2) = b**(emin - 1), the smallest magnitude,
c
c         dpmpar(3) = b**emax*(1 - b**(-t)), the largest magnitude.
c
c     Argonne National Laboratory. MINPACK Project. November 1996.
c     Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More'
c
c     **********
      integer mcheps(4)
      integer minmag(4)
      integer maxmag(4)
      double precision dmach(3)
      equivalence (dmach(1),mcheps(1))
      equivalence (dmach(2),minmag(1))
      equivalence (dmach(3),maxmag(1))
c
c     Machine constants for the IBM 360/370 series,
c     the Amdahl 470/V6, the ICL 2900, the Itel AS/6,
c     the Xerox Sigma 5/7/9 and the Sel systems 85/86.
c
c     data mcheps(1),mcheps(2) / z34100000, z00000000 /
c     data minmag(1),minmag(2) / z00100000, z00000000 /
c     data maxmag(1),maxmag(2) / z7fffffff, zffffffff /
c
c     Machine constants for the Honeywell 600/6000 series.
c
c     data mcheps(1),mcheps(2) / o606400000000, o000000000000 /
c     data minmag(1),minmag(2) / o402400000000, o000000000000 /
c     data maxmag(1),maxmag(2) / o376777777777, o777777777777 /
c
c     Machine constants for the CDC 6000/7000 series.
c
c     data mcheps(1) / 15614000000000000000b /
c     data mcheps(2) / 15010000000000000000b /
c
c     data minmag(1) / 00604000000000000000b /
c     data minmag(2) / 00000000000000000000b /
c
c     data maxmag(1) / 37767777777777777777b /
c     data maxmag(2) / 37167777777777777777b /
c
c     Machine constants for the PDP-10 (KA processor).
c
c     data mcheps(1),mcheps(2) / "114400000000, "000000000000 /
c     data minmag(1),minmag(2) / "033400000000, "000000000000 /
c     data maxmag(1),maxmag(2) / "377777777777, "344777777777 /
c
c     Machine constants for the PDP-10 (KI processor).
c
c     data mcheps(1),mcheps(2) / "104400000000, "000000000000 /
c     data minmag(1),minmag(2) / "000400000000, "000000000000 /
c     data maxmag(1),maxmag(2) / "377777777777, "377777777777 /
c
c     Machine constants for the PDP-11. 
c
c     data mcheps(1),mcheps(2) /   9472,      0 /
c     data mcheps(3),mcheps(4) /      0,      0 /
c
c     data minmag(1),minmag(2) /    128,      0 /
c     data minmag(3),minmag(4) /      0,      0 /
c
c     data maxmag(1),maxmag(2) /  32767,     -1 /
c     data maxmag(3),maxmag(4) /     -1,     -1 /
c
c     Machine constants for the Burroughs 6700/7700 systems.
c
c     data mcheps(1) / o1451000000000000 /
c     data mcheps(2) / o0000000000000000 /
c
c     data minmag(1) / o1771000000000000 /
c     data minmag(2) / o7770000000000000 /
c
c     data maxmag(1) / o0777777777777777 /
c     data maxmag(2) / o7777777777777777 /
c
c     Machine constants for the Burroughs 5700 system.
c
c     data mcheps(1) / o1451000000000000 /
c     data mcheps(2) / o0000000000000000 /
c
c     data minmag(1) / o1771000000000000 /
c     data minmag(2) / o0000000000000000 /
c
c     data maxmag(1) / o0777777777777777 /
c     data maxmag(2) / o0007777777777777 /
c
c     Machine constants for the Burroughs 1700 system.
c
c     data mcheps(1) / zcc6800000 /
c     data mcheps(2) / z000000000 /
c
c     data minmag(1) / zc00800000 /
c     data minmag(2) / z000000000 /
c
c     data maxmag(1) / zdffffffff /
c     data maxmag(2) / zfffffffff /
c
c     Machine constants for the Univac 1100 series.
c
c     data mcheps(1),mcheps(2) / o170640000000, o000000000000 /
c     data minmag(1),minmag(2) / o000040000000, o000000000000 /
c     data maxmag(1),maxmag(2) / o377777777777, o777777777777 /
c
c     Machine constants for the Data General Eclipse S/200.
c
c     Note - it may be appropriate to include the following card -
c     static dmach(3)
c
c     data minmag/20k,3*0/,maxmag/77777k,3*177777k/
c     data mcheps/32020k,3*0/
c
c     Machine constants for the Harris 220.
c
c     data mcheps(1),mcheps(2) / '20000000, '00000334 /
c     data minmag(1),minmag(2) / '20000000, '00000201 /
c     data maxmag(1),maxmag(2) / '37777777, '37777577 /
c
c     Machine constants for the Cray-1.
c
c     data mcheps(1) / 0376424000000000000000b /
c     data mcheps(2) / 0000000000000000000000b /
c
c     data minmag(1) / 0200034000000000000000b /
c     data minmag(2) / 0000000000000000000000b /
c
c     data maxmag(1) / 0577777777777777777777b /
c     data maxmag(2) / 0000007777777777777776b /
c
c     Machine constants for the Prime 400.
c
c     data mcheps(1),mcheps(2) / :10000000000, :00000000123 /
c     data minmag(1),minmag(2) / :10000000000, :00000100000 /
c     data maxmag(1),maxmag(2) / :17777777777, :37777677776 /
c
c     Machine constants for the VAX-11.
c
c     data mcheps(1),mcheps(2) /   9472,  0 /
c     data minmag(1),minmag(2) /    128,  0 /
c     data maxmag(1),maxmag(2) / -32769, -1 /
c
c     Machine constants for IEEE machines.
c
      data dmach(1) /2.22044604926d-16/
      data dmach(2) /2.22507385852d-308/
      data dmach(3) /1.79769313485d+308/
c
      dpmpar = dmach(i)
      return
c
c     Last card of function dpmpar.
c
      end
      double precision function enorm(n,x)
      integer n
      double precision x(n)
c     **********
c
c     function enorm
c
c     given an n-vector x, this function calculates the
c     euclidean norm of x.
c
c     the euclidean norm is computed by accumulating the sum of
c     squares in three different sums. the sums of squares for the
c     small and large components are scaled so that no overflows
c     occur. non-destructive underflows are permitted. underflows
c     and overflows do not occur in the computation of the unscaled
c     sum of squares for the intermediate components.
c     the definitions of small, intermediate and large components
c     depend on two constants, rdwarf and rgiant. the main
c     restrictions on these constants are that rdwarf**2 not
c     underflow and rgiant**2 not overflow. the constants
c     given here are suitable for every known computer.
c
c     the function statement is
c
c       double precision function enorm(n,x)
c
c     where
c
c       n is a positive integer input variable.
c
c       x is an input array of length n.
c
c     subprograms called
c
c       fortran-supplied ... dabs,dsqrt
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i
      double precision agiant,floatn,one,rdwarf,rgiant,s1,s2,s3,xabs,
     *                 x1max,x3max,zero
      data one,zero,rdwarf,rgiant /1.0d0,0.0d0,3.834d-20,1.304d19/
      s1 = zero
      s2 = zero
      s3 = zero
      x1max = zero
      x3max = zero
      floatn = n
      agiant = rgiant/floatn
      do 90 i = 1, n
         xabs = dabs(x(i))
         if (xabs .gt. rdwarf .and. xabs .lt. agiant) go to 70
            if (xabs .le. rdwarf) go to 30
c
c              sum for large components.
c
               if (xabs .le. x1max) go to 10
                  s1 = one + s1*(x1max/xabs)**2
                  x1max = xabs
                  go to 20
   10          continue
                  s1 = s1 + (xabs/x1max)**2
   20          continue
               go to 60
   30       continue
c
c              sum for small components.
c
               if (xabs .le. x3max) go to 40
                  s3 = one + s3*(x3max/xabs)**2
                  x3max = xabs
                  go to 50
   40          continue
                  if (xabs .ne. zero) s3 = s3 + (xabs/x3max)**2
   50          continue
   60       continue
            go to 80
   70    continue
c
c           sum for intermediate components.
c
            s2 = s2 + xabs**2
   80    continue
   90    continue
c
c     calculation of norm.
c
      if (s1 .eq. zero) go to 100
         enorm = x1max*dsqrt(s1+(s2/x1max)/x1max)
         go to 130
  100 continue
         if (s2 .eq. zero) go to 110
            if (s2 .ge. x3max)
     *         enorm = dsqrt(s2*(one+(x3max/s2)*(x3max*s3)))
            if (s2 .lt. x3max)
     *         enorm = dsqrt(x3max*((s2/x3max)+(x3max*s3)))
            go to 120
  110    continue
            enorm = x3max*dsqrt(s3)
  120    continue
  130 continue
      return
c
c     last card of function enorm.
c
      end
      subroutine fdjac2(fcn,m,n,x,fvec,fjac,ldfjac,iflag,epsfcn,wa)
      integer m,n,ldfjac,iflag
      double precision epsfcn
      double precision x(n),fvec(m),fjac(ldfjac,n),wa(m)
c     **********
c
c     subroutine fdjac2
c
c     this subroutine computes a forward-difference approximation
c     to the m by n jacobian matrix associated with a specified
c     problem of m functions in n variables.
c
c     the subroutine statement is
c
c       subroutine fdjac2(fcn,m,n,x,fvec,fjac,ldfjac,iflag,epsfcn,wa)
c
c     where
c
c       fcn is the name of the user-supplied subroutine which
c         calculates the functions. fcn must be declared
c         in an external statement in the user calling
c         program, and should be written as follows.
c
c         subroutine fcn(m,n,x,fvec,iflag)
c         integer m,n,iflag
c         double precision x(n),fvec(m)
c         ----------
c         calculate the functions at x and
c         return this vector in fvec.
c         ----------
c         return
c         end
c
c         the value of iflag should not be changed by fcn unless
c         the user wants to terminate execution of fdjac2.
c         in this case set iflag to a negative integer.
c
c       m is a positive integer input variable set to the number
c         of functions.
c
c       n is a positive integer input variable set to the number
c         of variables. n must not exceed m.
c
c       x is an input array of length n.
c
c       fvec is an input array of length m which must contain the
c         functions evaluated at x.
c
c       fjac is an output m by n array which contains the
c         approximation to the jacobian matrix evaluated at x.
c
c       ldfjac is a positive integer input variable not less than m
c         which specifies the leading dimension of the array fjac.
c
c       iflag is an integer variable which can be used to terminate
c         the execution of fdjac2. see description of fcn.
c
c       epsfcn is an input variable used in determining a suitable
c         step length for the forward-difference approximation. this
c         approximation assumes that the relative errors in the
c         functions are of the order of epsfcn. if epsfcn is less
c         than the machine precision, it is assumed that the relative
c         errors in the functions are of the order of the machine
c         precision.
c
c       wa is a work array of length m.
c
c     subprograms called
c
c       user-supplied ...... fcn
c
c       minpack-supplied ... dpmpar
c
c       fortran-supplied ... dabs,dmax1,dsqrt
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i,j
      double precision eps,epsmch,h,temp,zero
      double precision dpmpar
      data zero /0.0d0/
c
c     epsmch is the machine precision.
c
      epsmch = dpmpar(1)
c
      eps = dsqrt(dmax1(epsfcn,epsmch))
      do 20 j = 1, n
         temp = x(j)
         h = eps*dabs(temp)
         if (h .eq. zero) h = eps
         x(j) = temp + h
         call fcn(m,n,x,wa,iflag)
         if (iflag .lt. 0) go to 30
         x(j) = temp
         do 10 i = 1, m
            fjac(i,j) = (wa(i) - fvec(i))/h
   10       continue
   20    continue
   30 continue
      return
c
c     last card of subroutine fdjac2.
c
      end
      subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn,
     *                 diag,mode,factor,nprint,info,nfev,fjac,ldfjac,
     *                 ipvt,qtf,wa1,wa2,wa3,wa4)
      integer m,n,maxfev,mode,nprint,info,nfev,ldfjac
      integer ipvt(n)
      double precision ftol,xtol,gtol,epsfcn,factor
      double precision x(n),fvec(m),diag(n),fjac(ldfjac,n),qtf(n),
     *                 wa1(n),wa2(n),wa3(n),wa4(m)
      external fcn
c     **********
c
c     subroutine lmdif
c
c     the purpose of lmdif is to minimize the sum of the squares of
c     m nonlinear functions in n variables by a modification of
c     the levenberg-marquardt algorithm. the user must provide a
c     subroutine which calculates the functions. the jacobian is
c     then calculated by a forward-difference approximation.
c
c     the subroutine statement is
c
c       subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn,
c                        diag,mode,factor,nprint,info,nfev,fjac,
c                        ldfjac,ipvt,qtf,wa1,wa2,wa3,wa4)
c
c     where
c
c       fcn is the name of the user-supplied subroutine which
c         calculates the functions. fcn must be declared
c         in an external statement in the user calling
c         program, and should be written as follows.
c
c         subroutine fcn(m,n,x,fvec,iflag)
c         integer m,n,iflag
c         double precision x(n),fvec(m)
c         ----------
c         calculate the functions at x and
c         return this vector in fvec.
c         ----------
c         return
c         end
c
c         the value of iflag should not be changed by fcn unless
c         the user wants to terminate execution of lmdif.
c         in this case set iflag to a negative integer.
c
c       m is a positive integer input variable set to the number
c         of functions.
c
c       n is a positive integer input variable set to the number
c         of variables. n must not exceed m.
c
c       x is an array of length n. on input x must contain
c         an initial estimate of the solution vector. on output x
c         contains the final estimate of the solution vector.
c
c       fvec is an output array of length m which contains
c         the functions evaluated at the output x.
c
c       ftol is a nonnegative input variable. termination
c         occurs when both the actual and predicted relative
c         reductions in the sum of squares are at most ftol.
c         therefore, ftol measures the relative error desired
c         in the sum of squares.
c
c       xtol is a nonnegative input variable. termination
c         occurs when the relative error between two consecutive
c         iterates is at most xtol. therefore, xtol measures the
c         relative error desired in the approximate solution.
c
c       gtol is a nonnegative input variable. termination
c         occurs when the cosine of the angle between fvec and
c         any column of the jacobian is at most gtol in absolute
c         value. therefore, gtol measures the orthogonality
c         desired between the function vector and the columns
c         of the jacobian.
c
c       maxfev is a positive integer input variable. termination
c         occurs when the number of calls to fcn is at least
c         maxfev by the end of an iteration.
c
c       epsfcn is an input variable used in determining a suitable
c         step length for the forward-difference approximation. this
c         approximation assumes that the relative errors in the
c         functions are of the order of epsfcn. if epsfcn is less
c         than the machine precision, it is assumed that the relative
c         errors in the functions are of the order of the machine
c         precision.
c
c       diag is an array of length n. if mode = 1 (see
c         below), diag is internally set. if mode = 2, diag
c         must contain positive entries that serve as
c         multiplicative scale factors for the variables.
c
c       mode is an integer input variable. if mode = 1, the
c         variables will be scaled internally. if mode = 2,
c         the scaling is specified by the input diag. other
c         values of mode are equivalent to mode = 1.
c
c       factor is a positive input variable used in determining the
c         initial step bound. this bound is set to the product of
c         factor and the euclidean norm of diag*x if nonzero, or else
c         to factor itself. in most cases factor should lie in the
c         interval (.1,100.). 100. is a generally recommended value.
c
c       nprint is an integer input variable that enables controlled
c         printing of iterates if it is positive. in this case,
c         fcn is called with iflag = 0 at the beginning of the first
c         iteration and every nprint iterations thereafter and
c         immediately prior to return, with x and fvec available
c         for printing. if nprint is not positive, no special calls
c         of fcn with iflag = 0 are made.
c
c       info is an integer output variable. if the user has
c         terminated execution, info is set to the (negative)
c         value of iflag. see description of fcn. otherwise,
c         info is set as follows.
c
c         info = 0  improper input parameters.
c
c         info = 1  both actual and predicted relative reductions
c                   in the sum of squares are at most ftol.
c
c         info = 2  relative error between two consecutive iterates
c                   is at most xtol.
c
c         info = 3  conditions for info = 1 and info = 2 both hold.
c
c         info = 4  the cosine of the angle between fvec and any
c                   column of the jacobian is at most gtol in
c                   absolute value.
c
c         info = 5  number of calls to fcn has reached or
c                   exceeded maxfev.
c
c         info = 6  ftol is too small. no further reduction in
c                   the sum of squares is possible.
c
c         info = 7  xtol is too small. no further improvement in
c                   the approximate solution x is possible.
c
c         info = 8  gtol is too small. fvec is orthogonal to the
c                   columns of the jacobian to machine precision.
c
c       nfev is an integer output variable set to the number of
c         calls to fcn.
c
c       fjac is an output m by n array. the upper n by n submatrix
c         of fjac contains an upper triangular matrix r with
c         diagonal elements of nonincreasing magnitude such that
c
c                t     t           t
c               p *(jac *jac)*p = r *r,
c
c         where p is a permutation matrix and jac is the final
c         calculated jacobian. column j of p is column ipvt(j)
c         (see below) of the identity matrix. the lower trapezoidal
c         part of fjac contains information generated during
c         the computation of r.
c
c       ldfjac is a positive integer input variable not less than m
c         which specifies the leading dimension of the array fjac.
c
c       ipvt is an integer output array of length n. ipvt
c         defines a permutation matrix p such that jac*p = q*r,
c         where jac is the final calculated jacobian, q is
c         orthogonal (not stored), and r is upper triangular
c         with diagonal elements of nonincreasing magnitude.
c         column j of p is column ipvt(j) of the identity matrix.
c
c       qtf is an output array of length n which contains
c         the first n elements of the vector (q transpose)*fvec.
c
c       wa1, wa2, and wa3 are work arrays of length n.
c
c       wa4 is a work array of length m.
c
c     subprograms called
c
c       user-supplied ...... fcn
c
c       minpack-supplied ... dpmpar,enorm,fdjac2,lmpar,qrfac
c
c       fortran-supplied ... dabs,dmax1,dmin1,dsqrt,mod
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i,iflag,iter,j,l
      double precision actred,delta,dirder,epsmch,fnorm,fnorm1,gnorm,
     *                 one,par,pnorm,prered,p1,p5,p25,p75,p0001,ratio,
     *                 sum,temp,temp1,temp2,xnorm,zero
      double precision dpmpar,enorm
      data one,p1,p5,p25,p75,p0001,zero
     *     /1.0d0,1.0d-1,5.0d-1,2.5d-1,7.5d-1,1.0d-4,0.0d0/
c
c     epsmch is the machine precision.
c
      epsmch = dpmpar(1)
c
      info = 0
      iflag = 0
      nfev = 0
c
c     check the input parameters for errors.
c
      if (n .le. 0 .or. m .lt. n .or. ldfjac .lt. m
     *    .or. ftol .lt. zero .or. xtol .lt. zero .or. gtol .lt. zero
     *    .or. maxfev .le. 0 .or. factor .le. zero) go to 300
      if (mode .ne. 2) go to 20
      do 10 j = 1, n
         if (diag(j) .le. zero) go to 300
   10    continue
   20 continue
c
c     evaluate the function at the starting point
c     and calculate its norm.
c
      iflag = 1
      call fcn(m,n,x,fvec,iflag)
      nfev = 1
      if (iflag .lt. 0) go to 300
      fnorm = enorm(m,fvec)
c
c     initialize levenberg-marquardt parameter and iteration counter.
c
      par = zero
      iter = 1
c
c     beginning of the outer loop.
c
   30 continue
c
c        calculate the jacobian matrix.
c
         iflag = 2
         call fdjac2(fcn,m,n,x,fvec,fjac,ldfjac,iflag,epsfcn,wa4)
         nfev = nfev + n
         if (iflag .lt. 0) go to 300
c
c        if requested, call fcn to enable printing of iterates.
c
         if (nprint .le. 0) go to 40
         iflag = 0
         if (mod(iter-1,nprint) .eq. 0) call fcn(m,n,x,fvec,iflag)
         if (iflag .lt. 0) go to 300
   40    continue
c
c        compute the qr factorization of the jacobian.
c
         call qrfac(m,n,fjac,ldfjac,.true.,ipvt,n,wa1,wa2,wa3)
c
c        on the first iteration and if mode is 1, scale according
c        to the norms of the columns of the initial jacobian.
c
         if (iter .ne. 1) go to 80
         if (mode .eq. 2) go to 60
         do 50 j = 1, n
            diag(j) = wa2(j)
            if (wa2(j) .eq. zero) diag(j) = one
   50       continue
   60    continue
c
c        on the first iteration, calculate the norm of the scaled x
c        and initialize the step bound delta.
c
         do 70 j = 1, n
            wa3(j) = diag(j)*x(j)
   70       continue
         xnorm = enorm(n,wa3)
         delta = factor*xnorm
         if (delta .eq. zero) delta = factor
   80    continue
c
c        form (q transpose)*fvec and store the first n components in
c        qtf.
c
         do 90 i = 1, m
            wa4(i) = fvec(i)
   90       continue
         do 130 j = 1, n
            if (fjac(j,j) .eq. zero) go to 120
            sum = zero
            do 100 i = j, m
               sum = sum + fjac(i,j)*wa4(i)
  100          continue
            temp = -sum/fjac(j,j)
            do 110 i = j, m
               wa4(i) = wa4(i) + fjac(i,j)*temp
  110          continue
  120       continue
            fjac(j,j) = wa1(j)
            qtf(j) = wa4(j)
  130       continue
c
c        compute the norm of the scaled gradient.
c
         gnorm = zero
         if (fnorm .eq. zero) go to 170
         do 160 j = 1, n
            l = ipvt(j)
            if (wa2(l) .eq. zero) go to 150
            sum = zero
            do 140 i = 1, j
               sum = sum + fjac(i,j)*(qtf(i)/fnorm)
  140          continue
            gnorm = dmax1(gnorm,dabs(sum/wa2(l)))
  150       continue
  160       continue
  170    continue
c
c        test for convergence of the gradient norm.
c
         if (gnorm .le. gtol) info = 4
         if (info .ne. 0) go to 300
c
c        rescale if necessary.
c
         if (mode .eq. 2) go to 190
         do 180 j = 1, n
            diag(j) = dmax1(diag(j),wa2(j))
  180       continue
  190    continue
c
c        beginning of the inner loop.
c
  200    continue
c
c           determine the levenberg-marquardt parameter.
c
            call lmpar(n,fjac,ldfjac,ipvt,diag,qtf,delta,par,wa1,wa2,
     *                 wa3,wa4)
c
c           store the direction p and x + p. calculate the norm of p.
c
            do 210 j = 1, n
               wa1(j) = -wa1(j)
               wa2(j) = x(j) + wa1(j)
               wa3(j) = diag(j)*wa1(j)
  210          continue
            pnorm = enorm(n,wa3)
c
c           on the first iteration, adjust the initial step bound.
c
            if (iter .eq. 1) delta = dmin1(delta,pnorm)
c
c           evaluate the function at x + p and calculate its norm.
c
            iflag = 1
            call fcn(m,n,wa2,wa4,iflag)
            nfev = nfev + 1
            if (iflag .lt. 0) go to 300
            fnorm1 = enorm(m,wa4)
c
c           compute the scaled actual reduction.
c
            actred = -one
            if (p1*fnorm1 .lt. fnorm) actred = one - (fnorm1/fnorm)**2
c
c           compute the scaled predicted reduction and
c           the scaled directional derivative.
c
            do 230 j = 1, n
               wa3(j) = zero
               l = ipvt(j)
               temp = wa1(l)
               do 220 i = 1, j
                  wa3(i) = wa3(i) + fjac(i,j)*temp
  220             continue
  230          continue
            temp1 = enorm(n,wa3)/fnorm
            temp2 = (dsqrt(par)*pnorm)/fnorm
            prered = temp1**2 + temp2**2/p5
            dirder = -(temp1**2 + temp2**2)
c
c           compute the ratio of the actual to the predicted
c           reduction.
c
            ratio = zero
            if (prered .ne. zero) ratio = actred/prered
c
c           update the step bound.
c
            if (ratio .gt. p25) go to 240
               if (actred .ge. zero) temp = p5
               if (actred .lt. zero)
     *            temp = p5*dirder/(dirder + p5*actred)
               if (p1*fnorm1 .ge. fnorm .or. temp .lt. p1) temp = p1
               delta = temp*dmin1(delta,pnorm/p1)
               par = par/temp
               go to 260
  240       continue
               if (par .ne. zero .and. ratio .lt. p75) go to 250
               delta = pnorm/p5
               par = p5*par
  250          continue
  260       continue
c
c           test for successful iteration.
c
            if (ratio .lt. p0001) go to 290
c
c           successful iteration. update x, fvec, and their norms.
c
            do 270 j = 1, n
               x(j) = wa2(j)
               wa2(j) = diag(j)*x(j)
  270          continue
            do 280 i = 1, m
               fvec(i) = wa4(i)
  280          continue
            xnorm = enorm(n,wa2)
            fnorm = fnorm1
            iter = iter + 1
  290       continue
c
c           tests for convergence.
c
            if (dabs(actred) .le. ftol .and. prered .le. ftol
     *          .and. p5*ratio .le. one) info = 1
            if (delta .le. xtol*xnorm) info = 2
            if (dabs(actred) .le. ftol .and. prered .le. ftol
     *          .and. p5*ratio .le. one .and. info .eq. 2) info = 3
            if (info .ne. 0) go to 300
c
c           tests for termination and stringent tolerances.
c
            if (nfev .ge. maxfev) info = 5
            if (dabs(actred) .le. epsmch .and. prered .le. epsmch
     *          .and. p5*ratio .le. one) info = 6
            if (delta .le. epsmch*xnorm) info = 7
            if (gnorm .le. epsmch) info = 8
            if (info .ne. 0) go to 300
c
c           end of the inner loop. repeat if iteration unsuccessful.
c
            if (ratio .lt. p0001) go to 200
c
c        end of the outer loop.
c
         go to 30
  300 continue
c
c     termination, either normal or user imposed.
c
      if (iflag .lt. 0) info = iflag
      iflag = 0
      if (nprint .gt. 0) call fcn(m,n,x,fvec,iflag)
      return
c
c     last card of subroutine lmdif.
c
      end
      subroutine lmpar(n,r,ldr,ipvt,diag,qtb,delta,par,x,sdiag,wa1,
     *                 wa2)
      integer n,ldr
      integer ipvt(n)
      double precision delta,par
      double precision r(ldr,n),diag(n),qtb(n),x(n),sdiag(n),wa1(n),
     *                 wa2(n)
c     **********
c
c     subroutine lmpar
c
c     given an m by n matrix a, an n by n nonsingular diagonal
c     matrix d, an m-vector b, and a positive number delta,
c     the problem is to determine a value for the parameter
c     par such that if x solves the system
c
c           a*x = b ,     sqrt(par)*d*x = 0 ,
c
c     in the least squares sense, and dxnorm is the euclidean
c     norm of d*x, then either par is zero and
c
c           (dxnorm-delta) .le. 0.1*delta ,
c
c     or par is positive and
c
c           abs(dxnorm-delta) .le. 0.1*delta .
c
c     this subroutine completes the solution of the problem
c     if it is provided with the necessary information from the
c     qr factorization, with column pivoting, of a. that is, if
c     a*p = q*r, where p is a permutation matrix, q has orthogonal
c     columns, and r is an upper triangular matrix with diagonal
c     elements of nonincreasing magnitude, then lmpar expects
c     the full upper triangle of r, the permutation matrix p,
c     and the first n components of (q transpose)*b. on output
c     lmpar also provides an upper triangular matrix s such that
c
c            t   t                   t
c           p *(a *a + par*d*d)*p = s *s .
c
c     s is employed within lmpar and may be of separate interest.
c
c     only a few iterations are generally needed for convergence
c     of the algorithm. if, however, the limit of 10 iterations
c     is reached, then the output par will contain the best
c     value obtained so far.
c
c     the subroutine statement is
c
c       subroutine lmpar(n,r,ldr,ipvt,diag,qtb,delta,par,x,sdiag,
c                        wa1,wa2)
c
c     where
c
c       n is a positive integer input variable set to the order of r.
c
c       r is an n by n array. on input the full upper triangle
c         must contain the full upper triangle of the matrix r.
c         on output the full upper triangle is unaltered, and the
c         strict lower triangle contains the strict upper triangle
c         (transposed) of the upper triangular matrix s.
c
c       ldr is a positive integer input variable not less than n
c         which specifies the leading dimension of the array r.
c
c       ipvt is an integer input array of length n which defines the
c         permutation matrix p such that a*p = q*r. column j of p
c         is column ipvt(j) of the identity matrix.
c
c       diag is an input array of length n which must contain the
c         diagonal elements of the matrix d.
c
c       qtb is an input array of length n which must contain the first
c         n elements of the vector (q transpose)*b.
c
c       delta is a positive input variable which specifies an upper
c         bound on the euclidean norm of d*x.
c
c       par is a nonnegative variable. on input par contains an
c         initial estimate of the levenberg-marquardt parameter.
c         on output par contains the final estimate.
c
c       x is an output array of length n which contains the least
c         squares solution of the system a*x = b, sqrt(par)*d*x = 0,
c         for the output par.
c
c       sdiag is an output array of length n which contains the
c         diagonal elements of the upper triangular matrix s.
c
c       wa1 and wa2 are work arrays of length n.
c
c     subprograms called
c
c       minpack-supplied ... dpmpar,enorm,qrsolv
c
c       fortran-supplied ... dabs,dmax1,dmin1,dsqrt
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i,iter,j,jm1,jp1,k,l,nsing
      double precision dxnorm,dwarf,fp,gnorm,parc,parl,paru,p1,p001,
     *                 sum,temp,zero
      double precision dpmpar,enorm
      data p1,p001,zero /1.0d-1,1.0d-3,0.0d0/
c
c     dwarf is the smallest positive magnitude.
c
      dwarf = dpmpar(2)
c
c     compute and store in x the gauss-newton direction. if the
c     jacobian is rank-deficient, obtain a least squares solution.
c
      nsing = n
      do 10 j = 1, n
         wa1(j) = qtb(j)
         if (r(j,j) .eq. zero .and. nsing .eq. n) nsing = j - 1
         if (nsing .lt. n) wa1(j) = zero
   10    continue
      if (nsing .lt. 1) go to 50
      do 40 k = 1, nsing
         j = nsing - k + 1
         wa1(j) = wa1(j)/r(j,j)
         temp = wa1(j)
         jm1 = j - 1
         if (jm1 .lt. 1) go to 30
         do 20 i = 1, jm1
            wa1(i) = wa1(i) - r(i,j)*temp
   20       continue
   30    continue
   40    continue
   50 continue
      do 60 j = 1, n
         l = ipvt(j)
         x(l) = wa1(j)
   60    continue
c
c     initialize the iteration counter.
c     evaluate the function at the origin, and test
c     for acceptance of the gauss-newton direction.
c
      iter = 0
      do 70 j = 1, n
         wa2(j) = diag(j)*x(j)
   70    continue
      dxnorm = enorm(n,wa2)
      fp = dxnorm - delta
      if (fp .le. p1*delta) go to 220
c
c     if the jacobian is not rank deficient, the newton
c     step provides a lower bound, parl, for the zero of
c     the function. otherwise set this bound to zero.
c
      parl = zero
      if (nsing .lt. n) go to 120
      do 80 j = 1, n
         l = ipvt(j)
         wa1(j) = diag(l)*(wa2(l)/dxnorm)
   80    continue
      do 110 j = 1, n
         sum = zero
         jm1 = j - 1
         if (jm1 .lt. 1) go to 100
         do 90 i = 1, jm1
            sum = sum + r(i,j)*wa1(i)
   90       continue
  100    continue
         wa1(j) = (wa1(j) - sum)/r(j,j)
  110    continue
      temp = enorm(n,wa1)
      parl = ((fp/delta)/temp)/temp
  120 continue
c
c     calculate an upper bound, paru, for the zero of the function.
c
      do 140 j = 1, n
         sum = zero
         do 130 i = 1, j
            sum = sum + r(i,j)*qtb(i)
  130       continue
         l = ipvt(j)
         wa1(j) = sum/diag(l)
  140    continue
      gnorm = enorm(n,wa1)
      paru = gnorm/delta
      if (paru .eq. zero) paru = dwarf/dmin1(delta,p1)
c
c     if the input par lies outside of the interval (parl,paru),
c     set par to the closer endpoint.
c
      par = dmax1(par,parl)
      par = dmin1(par,paru)
      if (par .eq. zero) par = gnorm/dxnorm
c
c     beginning of an iteration.
c
  150 continue
         iter = iter + 1
c
c        evaluate the function at the current value of par.
c
         if (par .eq. zero) par = dmax1(dwarf,p001*paru)
         temp = dsqrt(par)
         do 160 j = 1, n
            wa1(j) = temp*diag(j)
  160       continue
         call qrsolv(n,r,ldr,ipvt,wa1,qtb,x,sdiag,wa2)
         do 170 j = 1, n
            wa2(j) = diag(j)*x(j)
  170       continue
         dxnorm = enorm(n,wa2)
         temp = fp
         fp = dxnorm - delta
c
c        if the function is small enough, accept the current value
c        of par. also test for the exceptional cases where parl
c        is zero or the number of iterations has reached 10.
c
         if (dabs(fp) .le. p1*delta
     *       .or. parl .eq. zero .and. fp .le. temp
     *            .and. temp .lt. zero .or. iter .eq. 10) go to 220
c
c        compute the newton correction.
c
         do 180 j = 1, n
            l = ipvt(j)
            wa1(j) = diag(l)*(wa2(l)/dxnorm)
  180       continue
         do 210 j = 1, n
            wa1(j) = wa1(j)/sdiag(j)
            temp = wa1(j)
            jp1 = j + 1
            if (n .lt. jp1) go to 200
            do 190 i = jp1, n
               wa1(i) = wa1(i) - r(i,j)*temp
  190          continue
  200       continue
  210       continue
         temp = enorm(n,wa1)
         parc = ((fp/delta)/temp)/temp
c
c        depending on the sign of the function, update parl or paru.
c
         if (fp .gt. zero) parl = dmax1(parl,par)
         if (fp .lt. zero) paru = dmin1(paru,par)
c
c        compute an improved estimate for par.
c
         par = dmax1(parl,par+parc)
c
c        end of an iteration.
c
         go to 150
  220 continue
c
c     termination.
c
      if (iter .eq. 0) par = zero
      return
c
c     last card of subroutine lmpar.
c
      end
      subroutine qrfac(m,n,a,lda,pivot,ipvt,lipvt,rdiag,acnorm,wa)
      integer m,n,lda,lipvt
      integer ipvt(lipvt)
      logical pivot
      double precision a(lda,n),rdiag(n),acnorm(n),wa(n)
c     **********
c
c     subroutine qrfac
c
c     this subroutine uses householder transformations with column
c     pivoting (optional) to compute a qr factorization of the
c     m by n matrix a. that is, qrfac determines an orthogonal
c     matrix q, a permutation matrix p, and an upper trapezoidal
c     matrix r with diagonal elements of nonincreasing magnitude,
c     such that a*p = q*r. the householder transformation for
c     column k, k = 1,2,...,min(m,n), is of the form
c
c                           t
c           i - (1/u(k))*u*u
c
c     where u has zeros in the first k-1 positions. the form of
c     this transformation and the method of pivoting first
c     appeared in the corresponding linpack subroutine.
c
c     the subroutine statement is
c
c       subroutine qrfac(m,n,a,lda,pivot,ipvt,lipvt,rdiag,acnorm,wa)
c
c     where
c
c       m is a positive integer input variable set to the number
c         of rows of a.
c
c       n is a positive integer input variable set to the number
c         of columns of a.
c
c       a is an m by n array. on input a contains the matrix for
c         which the qr factorization is to be computed. on output
c         the strict upper trapezoidal part of a contains the strict
c         upper trapezoidal part of r, and the lower trapezoidal
c         part of a contains a factored form of q (the non-trivial
c         elements of the u vectors described above).
c
c       lda is a positive integer input variable not less than m
c         which specifies the leading dimension of the array a.
c
c       pivot is a logical input variable. if pivot is set true,
c         then column pivoting is enforced. if pivot is set false,
c         then no column pivoting is done.
c
c       ipvt is an integer output array of length lipvt. ipvt
c         defines the permutation matrix p such that a*p = q*r.
c         column j of p is column ipvt(j) of the identity matrix.
c         if pivot is false, ipvt is not referenced.
c
c       lipvt is a positive integer input variable. if pivot is false,
c         then lipvt may be as small as 1. if pivot is true, then
c         lipvt must be at least n.
c
c       rdiag is an output array of length n which contains the
c         diagonal elements of r.
c
c       acnorm is an output array of length n which contains the
c         norms of the corresponding columns of the input matrix a.
c         if this information is not needed, then acnorm can coincide
c         with rdiag.
c
c       wa is a work array of length n. if pivot is false, then wa
c         can coincide with rdiag.
c
c     subprograms called
c
c       minpack-supplied ... dpmpar,enorm
c
c       fortran-supplied ... dmax1,dsqrt,min0
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i,j,jp1,k,kmax,minmn
      double precision ajnorm,epsmch,one,p05,sum,temp,zero
      double precision dpmpar,enorm
      data one,p05,zero /1.0d0,5.0d-2,0.0d0/
c
c     epsmch is the machine precision.
c
      epsmch = dpmpar(1)
c
c     compute the initial column norms and initialize several arrays.
c
      do 10 j = 1, n
         acnorm(j) = enorm(m,a(1,j))
         rdiag(j) = acnorm(j)
         wa(j) = rdiag(j)
         if (pivot) ipvt(j) = j
   10    continue
c
c     reduce a to r with householder transformations.
c
      minmn = min0(m,n)
      do 110 j = 1, minmn
         if (.not.pivot) go to 40
c
c        bring the column of largest norm into the pivot position.
c
         kmax = j
         do 20 k = j, n
            if (rdiag(k) .gt. rdiag(kmax)) kmax = k
   20       continue
         if (kmax .eq. j) go to 40
         do 30 i = 1, m
            temp = a(i,j)
            a(i,j) = a(i,kmax)
            a(i,kmax) = temp
   30       continue
         rdiag(kmax) = rdiag(j)
         wa(kmax) = wa(j)
         k = ipvt(j)
         ipvt(j) = ipvt(kmax)
         ipvt(kmax) = k
   40    continue
c
c        compute the householder transformation to reduce the
c        j-th column of a to a multiple of the j-th unit vector.
c
         ajnorm = enorm(m-j+1,a(j,j))
         if (ajnorm .eq. zero) go to 100
         if (a(j,j) .lt. zero) ajnorm = -ajnorm
         do 50 i = j, m
            a(i,j) = a(i,j)/ajnorm
   50       continue
         a(j,j) = a(j,j) + one
c
c        apply the transformation to the remaining columns
c        and update the norms.
c
         jp1 = j + 1
         if (n .lt. jp1) go to 100
         do 90 k = jp1, n
            sum = zero
            do 60 i = j, m
               sum = sum + a(i,j)*a(i,k)
   60          continue
            temp = sum/a(j,j)
            do 70 i = j, m
               a(i,k) = a(i,k) - temp*a(i,j)
   70          continue
            if (.not.pivot .or. rdiag(k) .eq. zero) go to 80
            temp = a(j,k)/rdiag(k)
            rdiag(k) = rdiag(k)*dsqrt(dmax1(zero,one-temp**2))
            if (p05*(rdiag(k)/wa(k))**2 .gt. epsmch) go to 80
            rdiag(k) = enorm(m-j,a(jp1,k))
            wa(k) = rdiag(k)
   80       continue
   90       continue
  100    continue
         rdiag(j) = -ajnorm
  110    continue
      return
c
c     last card of subroutine qrfac.
c
      end
      subroutine qrsolv(n,r,ldr,ipvt,diag,qtb,x,sdiag,wa)
      integer n,ldr
      integer ipvt(n)
      double precision r(ldr,n),diag(n),qtb(n),x(n),sdiag(n),wa(n)
c     **********
c
c     subroutine qrsolv
c
c     given an m by n matrix a, an n by n diagonal matrix d,
c     and an m-vector b, the problem is to determine an x which
c     solves the system
c
c           a*x = b ,     d*x = 0 ,
c
c     in the least squares sense.
c
c     this subroutine completes the solution of the problem
c     if it is provided with the necessary information from the
c     qr factorization, with column pivoting, of a. that is, if
c     a*p = q*r, where p is a permutation matrix, q has orthogonal
c     columns, and r is an upper triangular matrix with diagonal
c     elements of nonincreasing magnitude, then qrsolv expects
c     the full upper triangle of r, the permutation matrix p,
c     and the first n components of (q transpose)*b. the system
c     a*x = b, d*x = 0, is then equivalent to
c
c                  t       t
c           r*z = q *b ,  p *d*p*z = 0 ,
c
c     where x = p*z. if this system does not have full rank,
c     then a least squares solution is obtained. on output qrsolv
c     also provides an upper triangular matrix s such that
c
c            t   t               t
c           p *(a *a + d*d)*p = s *s .
c
c     s is computed within qrsolv and may be of separate interest.
c
c     the subroutine statement is
c
c       subroutine qrsolv(n,r,ldr,ipvt,diag,qtb,x,sdiag,wa)
c
c     where
c
c       n is a positive integer input variable set to the order of r.
c
c       r is an n by n array. on input the full upper triangle
c         must contain the full upper triangle of the matrix r.
c         on output the full upper triangle is unaltered, and the
c         strict lower triangle contains the strict upper triangle
c         (transposed) of the upper triangular matrix s.
c
c       ldr is a positive integer input variable not less than n
c         which specifies the leading dimension of the array r.
c
c       ipvt is an integer input array of length n which defines the
c         permutation matrix p such that a*p = q*r. column j of p
c         is column ipvt(j) of the identity matrix.
c
c       diag is an input array of length n which must contain the
c         diagonal elements of the matrix d.
c
c       qtb is an input array of length n which must contain the first
c         n elements of the vector (q transpose)*b.
c
c       x is an output array of length n which contains the least
c         squares solution of the system a*x = b, d*x = 0.
c
c       sdiag is an output array of length n which contains the
c         diagonal elements of the upper triangular matrix s.
c
c       wa is a work array of length n.
c
c     subprograms called
c
c       fortran-supplied ... dabs,dsqrt
c
c     argonne national laboratory. minpack project. march 1980.
c     burton s. garbow, kenneth e. hillstrom, jorge j. more
c
c     **********
      integer i,j,jp1,k,kp1,l,nsing
      double precision cos,cotan,p5,p25,qtbpj,sin,sum,tan,temp,zero
      data p5,p25,zero /5.0d-1,2.5d-1,0.0d0/
c
c     copy r and (q transpose)*b to preserve input and initialize s.
c     in particular, save the diagonal elements of r in x.
c
      do 20 j = 1, n
         do 10 i = j, n
            r(i,j) = r(j,i)
   10       continue
         x(j) = r(j,j)
         wa(j) = qtb(j)
   20    continue
c
c     eliminate the diagonal matrix d using a givens rotation.
c
      do 100 j = 1, n
c
c        prepare the row of d to be eliminated, locating the
c        diagonal element using p from the qr factorization.
c
         l = ipvt(j)
         if (diag(l) .eq. zero) go to 90
         do 30 k = j, n
            sdiag(k) = zero
   30       continue
         sdiag(j) = diag(l)
c
c        the transformations to eliminate the row of d
c        modify only a single element of (q transpose)*b
c        beyond the first n, which is initially zero.
c
         qtbpj = zero
         do 80 k = j, n
c
c           determine a givens rotation which eliminates the
c           appropriate element in the current row of d.
c
            if (sdiag(k) .eq. zero) go to 70
            if (dabs(r(k,k)) .ge. dabs(sdiag(k))) go to 40
               cotan = r(k,k)/sdiag(k)
               sin = p5/dsqrt(p25+p25*cotan**2)
               cos = sin*cotan
               go to 50
   40       continue
               tan = sdiag(k)/r(k,k)
               cos = p5/dsqrt(p25+p25*tan**2)
               sin = cos*tan
   50       continue
c
c           compute the modified diagonal element of r and
c           the modified element of ((q transpose)*b,0).
c
            r(k,k) = cos*r(k,k) + sin*sdiag(k)
            temp = cos*wa(k) + sin*qtbpj
            qtbpj = -sin*wa(k) + cos*qtbpj
            wa(k) = temp
c
c           accumulate the tranformation in the row of s.
c
            kp1 = k + 1
            if (n .lt. kp1) go to 70
            do 60 i = kp1, n
               temp = cos*r(i,k) + sin*sdiag(i)
               sdiag(i) = -sin*r(i,k) + cos*sdiag(i)
               r(i,k) = temp
   60          continue
   70       continue
   80       continue
   90    continue
c
c        store the diagonal element of s and restore
c        the corresponding diagonal element of r.
c
         sdiag(j) = r(j,j)
         r(j,j) = x(j)
  100    continue
c
c     solve the triangular system for z. if the system is
c     singular, then obtain a least squares solution.
c
      nsing = n
      do 110 j = 1, n
         if (sdiag(j) .eq. zero .and. nsing .eq. n) nsing = j - 1
         if (nsing .lt. n) wa(j) = zero
  110    continue
      if (nsing .lt. 1) go to 150
      do 140 k = 1, nsing
         j = nsing - k + 1
         sum = zero
         jp1 = j + 1
         if (nsing .lt. jp1) go to 130
         do 120 i = jp1, nsing
            sum = sum + r(i,j)*wa(i)
  120       continue
  130    continue
         wa(j) = (wa(j) - sum)/sdiag(j)
  140    continue
  150 continue
c
c     permute the components of z back to components of x.
c
      do 160 j = 1, n
         l = ipvt(j)
         x(l) = wa(j)
  160    continue
      return
c
c     last card of subroutine qrsolv.
c
      end
       subroutine kkmclr(npts, e, finp, fout)
c  reverse (f''->f') kk transform, using maclaurin series algorithm
c  arguments: 
c    npts   size of arrays to consider 
c    e      energy array *must be on an even grid*  [npts]  (in)
c    finp   f''    array                            [npts]  (in)
c    fout   f'     array                            [npts]  (out)
c m newville  jan 1997
       implicit none
       double precision  e(*), finp(*), fout(*)
       double precision  factor, ei2, de2, fopi, zero, tiny
       parameter(fopi = 1.273239544735163d0, zero = 0.d0, tiny=1.d-20)
       integer   npts, i, j, k, ioff, nptsk
       
       if (npts.ge.2) then 
          factor = - fopi * (e(npts) - e(1)) / (npts - 1)
          nptsk  = npts / 2
          do 100 i=1, npts
             fout(i) = zero
             e
