$CREST HELP FILE
   GENERAL HELP INFORMATION
 CREST: Chemical Reactions and Equilibrium Statistical Thermodynamics
 ------------------------- selected keywords ------------------------
 COMPOUND      DATA          DISSOCIATION  ELEMENT       ENTHALPY
 ENTROPY       ERROR         GIBBS         MENU          REACTION
 SPECIFIC HEAT SPOOL         STOP          SYMBOLS       SYNTAX
 --------------------------------------------------------------------
 enter ?,keyword for help (e.g. ?,ELEMENT)
 enter ?,error number for advice (e.g. ?,12)
 If you have any other questions give me a call at 615-632-1887.
 To leave help and return to menu just hit Enter
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COMPOUND
 CREST allows you to define your own compounds.  Each must be identified
 by  a  unique  12-character  symbol.  The first character of the symbol
 must be an upper case letter (A-Z) and the rest can either be  a  lower
 case  letter  (a-z),  or  a blank (e.g.  Hd, Ss, Wa), or any one of the
 following "#$%&:;@^`{|}~, (e.g.  Hydroxl*, Ca:, Cl$$).  You can not use
 numbers  or  parentheses  (e.g.   H2  is  two  moles of H, not diatomic
 hydrogen, use something like Hdia for diatomic hydrogen).  The elements
 must be set-off by [].

 You might define coal using the following symbols:

   Coal[C.2H.75S.05]

 this would be "Coal" means coal and it is composed of 20% C, 75% H, and
 5% S (mole fraction).

 "COAL[etc.]"  is  not  permissible  because  there   is   no   way   of
 distinguishing this from 1 mole of C and 1 mole of O etc.

 Carbon monoxide as a compound could be defined as:

    Cmonox[CO]

 MEK (methyl-ethyl-ketone) could be defined by any of the following:

    Mek[CH3 CO C2H5]
    Mek[CHHHCOCCHHHHH]
    Mek[C4H8O]
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DATA
 You  must specify the elements, compounds, and reaction in a data file.
 You can have as many data files as you like, so there is  no  limit  to
 how many reactions which can be analyzed.

 All  of  the  elements and compounds which appear in a reaction must be
 defined in a file before reading the input file containing the reaction
 to be solved.

 The  default  data file name is CREST.GAS.  If you want to specify some
 other data file do so in the runtime string as illustrated below:

      CREST DATABASE=MYDATA.DAT

 A file named CREST.AQU containing the  properties  of  various  aqueous
 substances is also provided.
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DISSOCIATION
 To compute dissociation try something like...

      Cdiox=C+O+Odia+Cmonox+Cdiox
      Water=Water+H+Hdia+Hydroxl+O+Odia
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ELEMENT
 CREST allows you to define your own elements or isotopes.  Each must be
 identified by a unique 12-character symbol.  The first character of the
 symbol  must be an upper case letter (A-Z) and the rest can either be a
 lower case letter (a-z), or a blank (e.g.  Hd, Ss, Wa), or any  one  of
 the following "#$%&:;@^`{|}~, (e.g.  Hydroxl*, Ca:, Cl$$).  You can not
 use numbers or parentheses (e.g.  H2 is not an element).
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ENTROPY
ENTHALPY
 Enthalpy  is  in  Btu/lb-mole and is referenced to standard temperature
 and pressure, STP (which is 1 atm.  or 14.696 psia and 537R/25C).   The
 enthalpy listed includes the enthalpy of formation.

 The  enthalpy  of formation must be specified in the data file for each
 element and compound.

 Entropy is in Btu/lb-mole/R and is  referenced  to  absolute  zero  and
 standard  pressure (which is 1 atm or 14.696 psia).  The entropy listed
 includes the entropy at STP.

 The entropy at STP must be specified in the data file for each  element
 and compound.
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GIBBS
 The Gibbs free energy is in Btu/lb-mole and is referenced  to  standard
 temperature  and  pressure,  STP  (which  is 1 atm.  or 14.696 psia and
 537R/25C).  The free energy listed includes the energy of formation.
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HELP
 You're pretty bad off, confused huh?  Why not give me a call.
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MENU
 if you want to get back to the menu, just hit Enter
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METHOD
 One  of  the important applications of chemical equilibrium analysis is
 to determine dissociation.  Usually this requires  specifying  each  of
 the  dissociation  reactions  separately.   This  is not necessary with
 CREST.  Actually, I've always found this a pain.  The  reason  this  is
 done  in  most  chemical  reaction  analyses  is  that  the  theory was
 developed for hand calculations and graphical solutions before the days
 of  the  computer.   The "K" formulation while analytically elegant, is
 cumbersome and inefficient when a computer is available.   Furthermore,
 the "K" method when computerized is inherently unstable.

 I  solve  simultaneously  the elemental abundance conditions (viz.  the
 conservation of species), the conservation of energy (viz.   the  First
 Law  of  Thermodynamics), and the Gibbs condition (viz.  the Second Law
 of Thermodynamics).  The algorithm used is  a  variation  of  the  RAND
 method  as  presented  by  W.   B.   White, S.  M.  Johnson, and G.  B.
 Dantzig in "Chemical Equilibrium in Complex Mixtures," The  Journal  of
 Chemical Physics, 28:5:751-5, 1958.
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PLOT
 If  CREST  can't run TPLOT for you because of insufficient memory, then
 you can always exit CREST and run TPLOT  externally  (from  DOS).   The
 plot  commands  will  be  saved  in  CREST.PLT  and  the  data  in file
 CREST.OUT.  To run TPLOT enter:

      TPLOT CREST.PLT

 You can edit the command file, CREST.PLT, or  override  the  device  by
 using the following syntax:

      you type this command            for this device
      TPLOT LU=8086 CREST.PLT          CGA (320X200)
      TPLOT LU=8088 CREST.PLT          CGA (640X200)
      TPLOT LU=186 CREST.PLT           HGA (Hercules)
      TPLOT LU=286 CREST.PLT           EGA
      TPLOT LU=386 CREST.PLT           QGA (Compaq Plasma)
      TPLOT LU=486 CREST.PLT           VGA
      TPLOT LU=7240 CREST.PLT          HP-7240
      TPLOT LU=7470 PORT=1 CREST.PLT   HP-7470
      TPLOT LU=7475 PORT=1 CREST.PLT   HP-7475
      TPLOT LU=7550 PORT=1 CREST.PLT   HP-7550

 NOTE: the LU numbers (e.g.  8086,286,386...) have nothing whatsoever to
       do with what processor you have.  I had  to  pick  something  and
       these just happened to be the processors that I had at the time I
       was using each of the above graphics adaptors.

 Substitute PORT=2 in the above commands if the device is  connected  to
 COM1.   If  you must translate for a dot matrix printer or LaserJet use
 the following:

      ERASE TPLOT.OUT
      TPLOT LU=7550 BINARY CREST.PLT TPLOT.OUT
      HPGL2PRN LASERJET TPLOT.OUT BINARY
      ERASE TPLOT.OUT

 You can substitute Star, IBM,  or  Epson  for  LaserJet  in  the  above
 expression  (upper  or lower case doesn't matter).  If you have a Star,
 IBM, or Epson you may also want to add DOUBLE after TPLOT.OUT for  your
 final copy.
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REACTION
 There  can  only  be  1  reaction;   but it can have many reactants and
 products.  If you have more than 1 reaction in  the  data  file,  CREST
 will  read  the first and ignore the rest.  If you want to analyze more
 than 1 reaction, you can keep several data files or  just  comment  out
 the ones you don't want by putting an asterisk "*" in column 1.

 The  reaction  is  defined  by  a  group  of  elements and/or compounds
 followed by a "=" and another group of elements and/or compounds.   The
 first group is the reactants and the second is the products.

 The mole fractions of the reactants must be specified.  This is done by
 preceding the element/compound with a number (which may be  a  decimal
 fraction).   The  mole  fraction  of the products must not be specified
 (determination of the mole fraction of the products is the  reason  for
 CREST in the first place).

 An example of correct reaction syntax is as follows:

 Benzene+3Odia+7Ndia=Cdiox+Cmonox+C+O+H+Water+Hydroxl+Hdia+N+Nmonox+
   Ndiox

      where    Benzene is benzene
               Odia    is O2 (diatomic oxygen)
               Ndia    is N2 (diatomic nitrogen)
               Cdiox   is CO2 (carbon dioxide)
               Cmonox  is CO (carbon monoxide)
               Water   is H2O
               Hydroxl is HO
               Hdia    is H2 (diatomic hydrogen)
               Nmonox  is NO (monotomic nitrogen)
               Ndiox   is NO2 (nitrogen dioxide)
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REFERENCE
 The reference for enthalpy and Gibbs free energy is STP (537R/25C and 1
 atm.  or 14.696 psia).  The reference  for  entropy  is  absolute  zero
 temperature  and  1  atm.   This is the convention, although it doesn't
 really matter as long  as  you  are  consistent.   I'd  prefer  to  use
 absolute zero for both;  but then no one asked me.
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SPECIFIC HEAT
 Specific heat of each element and compound must  be  specified  in  the
 data file.  The specific heat must be curve-fitted to the equation:

     Cp=C1+C2*T+C3*T**2

 For constant specific heat only C1 need be specified.
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SYMBOLS
 Elements and compounds are identified by 12  character  symbols.   Each
 must  be unique.  CREST distinguishes between elements and compounds by
 storing the symbols in two separate lists when it reads them  from  the
 data  file.   A symbol must begin with an upper case letter followed by
 either blanks or a lower case letters.  Some examples are as follows:

    correct  incorrect
      N         N2
      S         SS
      Na        NA
      Coal      COAL
      Air       air
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SYNTAX
 Syntax  is  very important.  Computers have a nasty habit of doing what
 you tell them to, not necessarily what you want them  to  do.   "Close"
 just  won't do.  There is a reason for the syntax that I have selected,
 while it is not  the  only  possible  syntax,  it  is  self-consistent,
 straightforward, and unambiguous.  It is also easily recognizable.  For
 instance, I have not allowed parentheses in the syntax.  While this  is
 a  common  practice  in  chemistry is it a real pain to interpret.  The
 following are NOT allowed:

     Ca3(PO4)2    Na(NH4)2(Co(NO2)6)    (Hg2)3(Fe(CN)6)2

 For more help on syntax try ?,REA or ?,COM or ?,ELE
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SPOOL
FILE
PRINT
PRN
LPT
OUTPUT
 If  you  want to divert the output of CREST from the printer to a file,
 specify one in the runtime string as illustrated below:

      CREST SPOOL=MYFILE.OUT

 If you also have a data file specify both as illustrated below:

      CREST DATABASE=MYDATA.DAT SPOOL=MYFILE.OUT

 The output file must not previously exist.
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STOP
 if you want to stop, just hit Enter twice
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************************************************************************
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1
 ERROR#1: read error
 You may have typed something in wrong, file is
 corrupt,  or  any  other  problem  which would
 result in a file read error.
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2
 ERROR#2: syntax error
 This  may  be due to incorrect characters, use
 of parentheses, misplaced +,=,[,] sign etc.  A
 syntax error will also occur if something like
 the following is found: "++", "+!", or "2!H".
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3
 ERROR#3: reaction has only one reactant and only one product
 There isn't a reaction to solve.
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4
 ERROR#4: element does not appear on both sides of reaction
 This  error occurs if an  element appears on the left side
 of a reaction then it must  also appear on the  right side
 and vise versa.
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5
 ERROR#5: reaction has no products
 This can be due to a missing "=" sign or nothing
 on the right hand side of the reaction.
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6
 ERROR#6: unexpected EOF (end of file)
 CREST  was  looking  for  something  else  and
 didn't  find it before encountering the end of
 data.  Sometimes this error occurs  when  your
 reaction has no "=" sign in it or you have not
 specified a reaction.
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7
 ERROR#7: too many elements (max=32)
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8
 ERROR#8: redundant reactant/product
 The more  than  one  occurrence  of  the  same
 substance  was  found  on the same side of the
 reaction, for example Air+Coal+Air=etc...
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9
 ERROR#9: too many compounds (max=128)
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10
 ERROR#10: reaction has no reactants
 This can be due to an extra "=" sign or nothing
 on the left hand side of the reaction.
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11
 ERROR#11: undefined substance
 Every  substance  in the reaction must appear in
 the database as either an element or a compound.
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12
 ERROR#12: unable to access database
 This can be due to it not existing (e.g.,  you
 spelled it wrong), not accessible (e.g., hidden
 or locked),  too  many  files,  or  bad  PATH=
 environment variable.
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13
 ERROR#13: compound contains no elements
 Each  compound  name  in  the database must be
 followed with the elements which comprise  the
 compound.   These  must  be  contained  within
 brackets [].
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14
 ERROR#14: undefined mole fraction
 You  may  have  improper  syntax  resulting in
 CREST interpreting a  negative  or  zero  mole
 fraction.
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15
 ERROR#15: unable to access data file
 Either the file does not exist, you typed  the
 name  in wrong, the disk drive is down, or the
 file is read protected.
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16
 ERROR#16: reaction equations unstable
 This may be due to an  "ill  posed"  reaction,
 extreme  temperature  or  pressure  limits, or
 unreasonable specific heats.
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17
 ERROR#17: illegal file name
 You cannot use  spool  or  reaction  filenames
 that  begin  with  either CREST or TPLOT.  You
 can use data files that begin with either.  In
 any case, never use a filename of TPLOT.OUT as
 this  will  be  destroyed  by   any   graphics
 operations.
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18
 ERROR#18: compound contains too many elements (max=16)
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19
 ERROR#19: reaction contains too many reactants (max=128)
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20
 ERROR#20: reaction contains too many products (max=128)
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21
 ERROR#21: break detected
 You must have hit a key while  processing  was
 in progress.
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22
 ERROR#22: reaction contains no elements
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23
 ERROR#23: reaction contains no compounds
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24
 ERROR#24: more than 128 simultaneous equations
 The  total  number  of  simultaneous  equations that must be
 solved in order to determine equilibrium  is  equal  to  the
 number  of elements plus the number of products.  The number
 of elements adds to this  total;   because  conservation  of
 these  constitutes  linear constraints which are implemented
 using Lagrange multipliers.   A  128x128  matrix  of  single
 precision  (REAL*4)  variables  is  accessible through large
 memory addressing.  Anything bigger than this requires  huge
 memory  addressing  and  greatly  increases the overhead and
 subsequent runtime.  For this reason, I don't even make this
 an option.  You will just have to make do with 128.
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25
 ERROR#25: unable to open plot data file CREST.OUT
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26
 ERROR#26: write error involving plot data file CREST.OUT
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27
 ERROR#27: unable to open plot command file CREST.PLT
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28
 ERROR#28: write error involving plot command file CREST.PLT
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29
 ERROR#29: illegal video mode... may be a hardware incompatibility
 Your  CRT  should  be  in CGA or monochrome mode depending on the
 hardware.  Try setting the mode to "MODE CO80" if it  is  a  CGA.
 If  you  have  a  CGA  plasma  or  LCD display and can't tell the
 highlighted or color lines from each other, then try  setting  it
 to "MODE BW80".
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30
 ERROR#30: insufficient available memory
 In   order   to  solve  the  equations  it  is
 necessary to allocate a considerable amount of
 memory.  Your machine does not have sufficient
 available  memory  to  process  the   request.
 Either   solve  a  smaller  reaction  or  find
 another machine.
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31
 ERROR#31: substance element/compound ambiguity
 This  error  will  occur  if a substance which
 appears  in  the  reaction  is  found  in  the
 database  as  a compound and appears in itself
 or some other compound as an element.
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32
 ERROR#32: undefined state code
 The state code must  be  0-5  which  indicates
 respectively  the  following states:  unknown,
 gas, gaseous  ion,  aqueous  ion,  liquid,  or
 dispersed   solid.    CREST  does  not  handle
 precipitated solids  which  have  a  vanishing
 fugacity.
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************************************************************************
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CAN'T_CREATE_FILE
 Unable to create or access file.  This can  be
 due  to  a number of factors including illegal
 name and no such path or drive.
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CAN'T_FIND_DATABASE
 Can't find database  file.   Either  the  file
 doesn't  exist  or  it can't be located.  This
 may be a result of  a  bad  PATH=  environment
 string.  CREST must have a database from which
 to extract compositions and  properties.   You
 must supply a name.  Two database files should
 have come with CREST: CREST.GAS and CREST.AQU.
 The default database is CREST.GAS.

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CAN'T_FIND_REACTION
 Can't find reaction  file.   Either  the  file
 doesn't exist or it can't be located. This may
 be a result of a bad PATH= environment string.
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CAN'T_OPEN_DATABASE
 Unable  to open or access database file.  This
 can be due to a number of factors including no
 such  file,  illegal name, and no such path or
 drive.  CREST must have a database from  which
 to  extract  compositions and properties.  You
 must supply a name.  Two database files should
 have come with CREST: CREST.GAS and CREST.GAS.
 The default database is CREST.GAS.

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CAN'T_OPEN_REACTION
 Unable to open or access reaction file. This can
 be  due to a number of factors including no such
 file, illegal name, and no such path or drive.
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EDIT_REACTION
 You can use all of the usual full screen  edit
 keys as well as alt-C to copy a line, alt-D to
 delete a line, and alt-I  to  insert  a  line.
 Press F1 to list the substances in the current
 database.  When you are done press F10.
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FILE_ALREADY_EXISTS
 The file you have selected already exists.
?Are you sure you want to overwrite it?(Y/N)
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MAIN_MENU
 Compute properties --> compute U,H,S,G for a given T,P
 Database ------------> select another or list current database
 Edit reaction -------> display or modify the reaction
 File reaction -------> save the current reaction in a disk file
 Graph ---------------> solve a series of reactions and plot results
 Print=ON/OFF --------> begin/quit listing results to printer
 Read reaction -------> open existing disk file and read contents
 Solve reaction ------> determine equilibrium composition of products
 Units=English/SI ----> select units for input/output
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NO_DATABASE
 Database name is null. CREST must have the name of
 a database from which to extract compositions  and
 properties.  You must supply a name.  Two database
 files should have  come  with CREST: CREST.GAS and
 CREST.AQU.  The default database is CREST.GAS.
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NULL_REACTION
 Either the file is empty or there is no reaction in it.
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PLOT_DEVICE
 You  must  select a device on which to display the plot.  Of
 course, it should  go  without  saying  that  you  shouldn't
 select  one  that  you  don't have connected to your system.
 You can display the plot on the CRT and request a  PrtSc  if
 your  hard copy device does not appear in the list--provided
 that you have the proper driver installed (you  should  have
 done this before successfully before).  If you use the PrtSc
 to produce a hard copy  you  will  be  severely  limited  in
 resolution  (a  plot  produced  on  a dot matrix or LaserJet
 printer will look much better than what you would get  using
 PrtSc).
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REACTION_UNDEFINED
 The  reaction  is  not defined.  Either there is no
 reaction, it has some error (e.g., no reactants, no
 products, too many of something), or the properties
 cannot be found in the database.
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RESERVED_NAME
 You cannot use  spool  or  reaction  filenames  that
 begin  with either CREST or TPLOT.  You can use data
 files that begin with either.  In  any  case,  never
 use   a  filename  of  TPLOT.OUT  as  this  will  be
 destroyed by any graphics operations.
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TOO_MANY_CHARACTERS
 There are too many characters on a line in the  data
 file.   This is limited to 78 in order to be able to
 edit it.  You must use some other means  such  as  a
 text  editor  or word processor to edit the file and
 confine the data to 78 columns.
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TOO_MANY_LINES
 There are too many lines in the reaction file.  This
 is  limited  to  50  in order to be able to edit it.
 You must use some other means such as a text  editor
 or  word  processor to edit the file and confine the
 data to 50 lines.
$tap the spacebar or click the mouse to proceed
