%%HP: T(3)A(D)F(.);
DIR
  EQ.S
  DIR
    INTRP
    DIR
      Y 1.
      X
6.46532926297E-2
      X2 .075
      X1 .05
      Y2 1.007592
      Y1 .989248
      EQ 'Y1+(Y1-Y2)/
(X1-X2)*(X-X1)=Y'
    END
    IG
    DIR
      Heq '\GDHeq=(T2-
T1)*CPA+CPB/2.*(T2^2.
-T1^2.)+CPC/3.*(T2^3.
-T1^3.)+CPD/4.*(T2^4.
-T1^4.)'
      Seq '\GDSeq=
-8.314*LN(P2/P1)+LN(
T2/T1)*CPA+CPB*(T2-T1
)+CPC/2.*(T2^2.-T1^2.
)+CPD/3.*(T2^3.-T1^3.
)'
      T2 500.
      T1 273.15
      P2 .7
      P1 .101325
      V2
      \<< '8.314*T2/P2'
\->NUM
      \>>
      V1
      \<< '8.314*T1/P1'
\->NUM
      \>>
      \GDH
      \<< '(T2-T1)*CPA+
CPB/2.*(T2^2.-T1^2.)+
CPC/3.*(T2^3.-T1^3.)+
CPD/4.*(T2^4.-T1^4.)'
\->NUM
      \>>
      \GDS
      \<< '-8.314*LN(P2
/P1)+LN(T2/T1)*CPA+
CPB*(T2-T1)+CPC/2.*(
T2^2.-T1^2.)+CPD/3.*(
T2^3.-T1^3.)' \->NUM
      \>>
      CPA 19.25
      CPB .05213
      CPC .00001197
      CPD
-.00000001132
      CP2
      \<< 'T2*(CPA/T2+
CPB+T2*(CPC+CPD*T2))'
\->NUM
      \>>
      \GDHeq
9194.69172586
      \GDSeq
8.05006780504
      EQ '\GDHeq=(T2-T1
)*CPA+CPB/2.*(T2^2.-
T1^2.)+CPC/3.*(T2^3.-
T1^3.)+CPD/4.*(T2^4.-
T1^4.)'
    END
    ANTOINE
    DIR
      PSAT
760.086369162
      T 100.
      A 8.07131
      B 1730.63
      C 233.426
      EQ 'PSAT=10.^(A
-B/(C+T))'
      EQA 'PSAT=10.^(
A-B/(C+T))'
      EQB 'PSAT=EXP(A
-B/(C+T))'
    END
    V.P
    DIR
      EQ 'Pc*ALOG(7./
3.*(\Gw+1.)*(1.-TC/T))=
PSAT'
      Pc 3.797
      TC '425.2_K'
      T '
383.177225593_K'
      \Gw .193
      PSAT 1.88
    END
    WT%
    DIR
      X1 .2857
      W1
.436602499322
      M2 16.
      M1 31.
      EQ 'M1*X1/(M1*
X1+M2*(1.-X1))=W1'
    END
  END
  prI
  DIR
    INCRT
    \<< DATA
"Critical Temp(K)?"
":Tc:" INPUT OBJ\->
EVAL 'Tc' STO
"Critical Press(MPa)?"
":Pc:" INPUT OBJ\->
EVAL 'Pc' STO
"Acentric factor?"
":w:" INPUT OBJ\-> 'W'
STO UPDIR
"Now run PVTF"
    \>>
    REFS
    \<< INCRT DATA
"CpA?(J/mol-K)"
":CpA:" INPUT OBJ\->
EVAL 'CA' STO "CpB"
":CpB:" INPUT OBJ\->
'CB' STO "CpC"
":CpC:" INPUT OBJ\->
'CC' STO "CpD"
":CpD:" INPUT OBJ\->
'CD' STO
"Reference temp(K)"
":Tref:" INPUT OBJ\->
'Tref' STO
"Reference press(MPa)?"
":Pref:" INPUT OBJ\->
'Pref' STO 'Tref/Tc'
EVAL 'Tr' STO 'Pref/
Pc' EVAL 'Pr' STO
PREOS '1.-Z' EVAL DU
+ 'Uref' STO DH
'Href' STO DS 'Sref'
STO Z "Z" \->TAG DU
"U-Uig/RT" \->TAG DH
"H-Hig/RT" \->TAG DS
"S-Sig/R " \->TAG
"Now run PVTF" UPDIR
    \>>
    PVTF
    \<< DATA INPT PREOS
OUT UPDIR
    \>>
    ZALT
    \<< DATA PREOS OUT
UPDIR
    \>>
    DEPFUN
    \<< DATA Z "Z" \->TAG
DU "U-Uig/RT" \->TAG DH
"H-Hig/RT" \->TAG DS
"S-Sig/R " \->TAG UPDIR
    \>>
    UHSG
    \<< DATA '(CA*(T-
Tref)+CB/2.*(T^2.-
Tref^2.)+CC/3.*(T^3.-
Tref^3.)+CD/4.*(T^4.-
Tref^4.))/8.314' EVAL
'HigR' STO '(CA*LN(T/
Tref)+CB*(T-Tref)+CC/
2.*(T^2.-Tref^2.)+CD/
3.*(T^3.-Tref^3.))/
8.314-LN(P/Pref)'
EVAL 'SigR' STO '(DH*
T+HigR-Href*Tref)*
8.314' EVAL 2. RND
'H' STO 'H-Z*8.314*T'
EVAL 'U' STO '(DS+
SigR-Sref)*8.314'
EVAL 3. RND 'S' STO T
"T(K)" \->TAG P
"P(MPa)" \->TAG 'Z*
8.314*T/P' EVAL 2.
RND "V(cc/mol)" \->TAG
U "U(J/mole)" \->TAG H
"H(J/mole)" \->TAG S
"S(J/mol-K)" \->TAG 'H-
T*S' \->NUM 2. RND
"G(J/mole)" \->TAG
UPDIR
    \>>
    DATA
    DIR
      Pc 22.12
      Tc 647.3
      W .344
      CA 32.24
      CB .001924
      CC .00001055
      CD
-.000000003596
      P .01
      T 323.
      Z .9987587221
      DU -.00196
      DH -.0032
      DS -.00196
      U 45918.061355
      H 48600.15
      S 152.261
      Pref .0006
      Tref 273.
      Uref
-18.6747555121
      Href -20.67474
      Sref -20.4484
      HigR
202.409185018
      SigR
-2.13268774269
      OUT
      \<< Z "Z" \->TAG P
"P(MPa)" \->TAG T
"T(K)" \->TAG '8.314*Z*
T/P' \->NUM "V(cc/mol)"
\->TAG 'P*EXP(DH-DS)'
\->NUM 5. RND
"fug(MPa)" \->TAG
      \>>
      INPT
      \<<
"Temperature (K)?"
":T:" INPUT OBJ\-> EVAL
'T' STO 'T/Tc' \->NUM
'Tr' STO
"Pressure (MPa)?"
":P:" INPUT OBJ\-> EVAL
'P' STO 'P/Pc' \->NUM
'Pr' STO
      \>>
      ZPICK
      \<<
"CHOOSE Z ROOT" ZLST
1. CHOOSE DROP 'Z'
STO 'A/B/\v/8.*LN((Z+
2.4142*B)/(Z-.4142*B)
)' EVAL 'M' STO
      \>>
      PREOS
      \<< '.37464+
1.54266*W-.26992*W*W'
\->NUM '(1.+(.37464+
1.54226*W-.26992*W^2.
)*(1.-\v/Tr))^2.' \->NUM
\-> K L
        \<< '
.4572355289*Pr*L/Tr/
Tr' EVAL 'A' STO '
.0777960739*Pr/Tr'
EVAL 'B' STO ZFND '-M
*(1.+K*\v/(Tr/L))' EVAL
5. RND 'DU' STO 'DU+Z
-1.' EVAL 5. RND 'DH'
STO 'LN(Z-B)-M*K*\v/(Tr
/L)' EVAL 5. RND 'DS'
STO
        \>>
      \>>
      ZFND
      \<< 1. 'B-1.'
\->NUM 'A-3.*B^2.-2.*B'
\->NUM 'B*(B+B^2.-A)'
\->NUM { 4. } \->ARRY
PROOT 'Z' STO { } 1.
3.
        FOR J 'Z' { J
} GET IM 0.
          IF ==
          THEN 'Z' {
J } GET RE +
          END
        NEXT SORT 10.
RND 'ZLST' STO ZPICK
      \>>
      ZLST {
.0000802341
.0010905622
.9987587221 }
      Pr
4.52079566004E-4
      Tr
.498995828827
      M
1.3119320198E-3
      B
7.04815817963E-5
      A
1.31040855572E-3
    END
  END
  PRMIX
  DIR
    INCRT
    \<< DATA 'AA' PURGE
'K' PURGE
"NUMBER COMPOS" ":N:"
INPUT OBJ\-> 'N' STO
"Critical temperatures?"
":TC:[" INPUT OBJ\->
'TC' STO
"Critical presures?"
":PC:[" INPUT OBJ\->
'PC' STO
"Acentric FACTORS?"
":W:[" INPUT OBJ\-> 'W'
STO N IDN 'K' STO N
IDN 'AA' STO N IDN
'V' STO 5. 'Rl' STO
"Kij's" ":K:[[" INPUT
OBJ\-> { N N } RDM 'K'
STO UPDIR
    \>>
    BPis
    \<< DATA
"BP ID SOLN"
" INPUT T" ":T:"
INPUT OBJ\-> 'T' STO
" INPUT X" ":X:["
INPUT OBJ\-> DUP 'X'
STO 'Y' STO 0. 'PI'
STO 1. N
      FOR I 'X(I)*PC(
I)*ALOG(7./3.*(1.+W(I
))*(1.-TC(I)/T))'
EVAL 'Y(I)' STO 'PI+Y
(I)' EVAL 'PI' STO
      NEXT 'PI' EVAL
Rl RND "P" \->TAG 1. N
      FOR I 'Y(I)/PI'
EVAL 'Y(I)' STO 'Y(I)
' EVAL Rl RND "Y" I +
\->TAG
      NEXT UPDIR
    \>>
    BUBP
    \<< DATA "NEW T"
":T:" INPUT OBJ\-> 'T'
STO "NEW X?" ":X:["
INPUT OBJ\-> DUP 'X'
STO 'BB' STO 'PI'
EVAL DUP 'PO' STO 1.2
* 'P' STO 1.01 'SO'
STO 1. N
      FOR i 0. 'K(i,i
)' STO 'T/TC(i)' \->NUM
\-> Tr
        \<< '(1.+(
.37464+1.54226*W(i)-
.26992*W(i)^2.)*(1.-\v/
Tr))^2.*.4572355289/
PC(i)*PI/Tr^2.' EVAL
'AA(i,i)' STO '
.0777960739/Tr*PI/PC(
i)' EVAL 'BB(i)' STO
        \>>
      NEXT 0. 'AL'
STO 0. 'BL' STO 1. N
      FOR i 1. N
        FOR j '\v/(AA(i
,i)*AA(j,j))*(1.-K(i,
j))' EVAL 'AA(i,j)'
STO 'AL+X(j)*X(i)*AA(
i,j)' EVAL 'AL' STO
        NEXT 'BL+X(i)
*BB(i)' EVAL 'BL' STO
      NEXT 0. 'IIP'
STO 1. 'PERR' STO
      WHILE 'PERR>
.001'
      REPEAT 'IIP+1.'
EVAL 'IIP' STO
        IF 'IIP>7.'
        THEN
"NO CNVRG" KILL
        END 'AL*P/PI'
EVAL 'A' STO 'BL*P/PI
' EVAL 'B' STO 0. 'Z'
STO ZMAN 'AA*X' EVAL
'AI' STO 1. N
        FOR i '-LN(Z-
B)+P/PI*(BB(i)/B*(Z-
1.+M)-M*2.*AI(i)/A)'
EVAL 'F' STO 'EXP(F)'
EVAL 'K(i,i)' STO
        NEXT Y 1.
ROW\-> \-> V 'V*AA*Y'
EVAL V\-> P * PI / 'A'
STO 'V*BB' EVAL V\-> P
* PI / 'B' STO 1. 'Z'
STO ZMAN 0. 'SY' STO
'AA*Y' EVAL 'AI' STO
1. N
        FOR I '-LN(Z-
B)+P/PI*(BB(I)/B*(Z-
1.+M)-M*2.*AI(I)/A)'
EVAL 'F' STO 'K(I,I)/
EXP(F)' EVAL 'K(I,I)'
STO 'K(I,I)' EVAL Rl
RND "K" I + \->TAG 'X(I
)*K(I,I)' EVAL 'Y(I)'
STO 'SY+Y(I)' EVAL
'SY' STO
        NEXT '(SY-1.)
*(P-PO)/(SY-SO)' EVAL
'CG' STO 'P' EVAL
'PO' STO 'SY' EVAL
'SO' STO 'P-CG' EVAL
'P' STO 1. N
        FOR I 'Y(I)/
SY' EVAL 'Y(I)' STO
        NEXT 'ABS(CG)
/P' EVAL 'PERR' STO
      END 'P' EVAL
"P" \->TAG UPDIR
    \>>
    KVAL
    \<< DATA
"VLE KVALUES"
" INPUT T" ":T:"
INPUT OBJ\-> 'T' STO
" INPUT P" ":P:"
INPUT OBJ\-> 'P' STO
" INPUT X" ":X:["
INPUT OBJ\-> DUP 'X'
STO 'BB' STO
" INPUT Y" ":Y:["
INPUT OBJ\-> 'Y' STO 1.
N
      FOR i 0. 'K(i,i
)' STO 'T/TC(i)' \->NUM
\-> Tr
        \<< '(1.+(
.37464+1.54226*W(i)-
.26992*W(i)^2.)*(1.-\v/
Tr))^2.*.4572355289/
PC(i)*P/Tr^2.' EVAL '
AA(i,i)' STO '
.0777960739/Tr*P/PC(i
)' EVAL 'BB(i)' STO
        \>>
      NEXT 0. 'A' STO
0. 'B' STO 1. N
      FOR i 1. N
        FOR j '\v/(AA(i
,i)*AA(j,j))*(1.-K(i,
j))' EVAL 'AA(i,j)'
STO 'A+X(j)*X(i)*AA(i
,j)' EVAL 'A' STO
        NEXT 'B+X(i)*
BB(i)' EVAL 'B' STO
      NEXT 0. 'Z' STO
ZMAN 'AA*X' EVAL 'X'
STO 1. N
      FOR i 'BB(i)/B*
(Z-1.+M)' EVAL 'F'
STO 'EXP(F-M*2.*X(i)/
A)/(Z-B)' EVAL 'K(i,i
)' STO
      NEXT Y 1. COL\->
TRN \-> V 'V*AA*Y' EVAL
V\-> 'A' STO 'V*BB'
EVAL V\-> 'B' STO 1.
'Z' STO ZMAN 'AA*Y'
EVAL 'Y' STO 1. N
      FOR I 'BB(I)/B*
(Z-1.+M)-M*2.*Y(I)/A'
EVAL 'F' STO 'K(I,I)*
(Z-B)/EXP(F)' EVAL 'K
(I,I)' STO 'K(I,I)'
EVAL Rl RND "K" I +
\->TAG
      NEXT UPDIR
    \>>
    DATA
    DIR
      AA
[[ 9.67732026506E-2 .132807363206 ]
 [ .132807363206 .182259088659 ]]
      K
[[ 1.89247837986 0. ]
 [ 0. .107386092676 ]]
      CG
3.28978291501E-5
      SY
.999932236268
      F
-.172449972749
      AI
[ 9.87086526893E-2 .135463491237 ]
      M .114038133633
      ZERR
8.74843826267E-7
      Z .903113367464
      B
1.37623647731E-2
      A .104544093393
      PERR
7.6993289343E-5
      IIP 4.
      BL
1.25745311086E-2
      AL .13616175443
      SO
.999932236268
      P .427281772617
      PO
.427314670446
      BB
[ 1.18950032593E-2 1.32540589579E-2 ]
      PI
.411532024404
      Y
[ .946303314974 5.36966850258E-2 ]
      X [ .5 .5 ]
      T 100.
      Rl 5.
      V
[[ 1. 0. ]
 [ 0. 1. ]]
      W [ .04 .011 ]
      PC
[ 3.394 4.604 ]
      TC
[ 126.1 190.6 ]
      N 2.
    END
    ZMAN
    \<< 'Z+.000001'
EVAL 'Z' STO 0. 'A-3.
*B^2.-2.*B' \->NUM 'B*(
A-B-B^2.)' \->NUM \-> I Q
R
      \<<
        DO 'Z^3.-(1.-
B)*Z^2.+Q*Z-R' \->NUM '
3.*Z^2.-(1.-B)*2.*Z+Q
' \->NUM 'I+1.' \->NUM \->
F D I
          \<<
            IF 'I>26.
'
            THEN
"ERROR NO CONVERGENCE"
CLLCD 2. DISP KILL
            END 'F/D/
Z' EVAL 'ZERR' STO 'Z
-F/D' EVAL 'Z' STO
          \>>
        UNTIL 'ABS(
ZERR)<.00001'
        END 'A/B/\v/8.*
LN((Z+2.4142*B)/(Z-
.4142*B))' EVAL 'M'
STO
      \>>
    \>>
  END
  \Gg
  DIR
    VLA
    \<< "\Gg1" ":\Gg1:"
INPUT OBJ\-> "\Gg2"
":\Gg2:" INPUT OBJ\->
"X1" ":X1:" INPUT
OBJ\-> \-> \Gg1 \Gg2 X1
      \<< 'LN(\Gg2)*(1.+
X1*LN(\Gg1)/(1.-X1)/LN(
\Gg2))^2.' EVAL 5. RND
"A21" \->TAG 'LN(\Gg1)*(
1.+(1.-X1)*LN(\Gg2)/X1/
LN(\Gg1))^2.' EVAL 5.
RND "A12" \->TAG
      \>>
    \>>
    VLAR
    \<< "A12?" ":A12:"
INPUT OBJ\-> "A21?"
":A21:" INPUT OBJ\->
"X1?" ":X1:" INPUT
OBJ\-> \-> A12 A21 X1
      \<< 'A12/(1.+X1*
A12/(1.-X1)/A21)^2.'
EVAL EXP "\Gg1" \->TAG '
A21/(1.+(1.-X1)*A21/
X1/A12)^2.' EVAL EXP
"\Gg2" \->TAG
      \>>
    \>>
  END
  UNIFAC
  DIR
    INIT
    \<< DATA
"# of comps?" ":n:"
INPUT OBJ\-> 'n' STO {
n 13. } 0. CON 'NU'
STO NU 1. COL- 'GR0'
STO 'W' STO 1. 'I'
STO "COMP" I + GROUPS
    \>>
    CONC
    \<< DATA { 1. n }
0. CON 'X' STO { 1.
13. } 0. CON 'AFG'
STO
"Enter mole fractions"
":X:[[" INPUT OBJ\->
'X' STO 'X*qI' EVAL
V\-> 'QT' STO 'X*rI'
EVAL V\-> 'RT' STO qI
'GC' STO 1. n
      FOR I 'qI(I)*X(
1.,I)/QT' EVAL
'THETA' STO 'rI(I)*X(
1.,I)/RT' EVAL 'PHI'
STO 'LN(PHI/X(1.,I))+
(1.-PHI/X(1.,I))-5.*
qI(I)*(LN(PHI/THETA)+
(1.-PHI/THETA))' EVAL
'GC(I)' STO 1. 13.
        FOR J 'AFG(1.
,J)+NU(I,J)*Q(J)*X(1.
,I)/QT' EVAL 'AFG(1.,
J)' STO
        NEXT
      NEXT RESID 1. n
      FOR I 'EXP(GC(I
)+GR(1.,I)-GR0(I))'
EVAL "\Gg" I \->STR +
\->TAG
      NEXT UPDIR
    \>>
    TDEGC 80.
    NEWT
    \<<
"New temperature (C)?"
":TDEGC:" INPUT OBJ\->
'TDEGC' STO DATA 1.
13.
      FOR I 1. 13.
        FOR J 'Y(I,J)
^(TOLD/(273.+TDEGC))'
EVAL 'Y(I,J)' STO
        NEXT
      NEXT TDEGC 273.
+ 'TOLD' STO UPDIR
    \>>
    DATA
    DIR
      DONE
      \<< 'NU*Q' EVAL
'qI' STO 'NU*R' EVAL
'rI' STO UPDIR
      \>>
      GR
[[ .665906443527 .69788462615 ]]
      GR0 [ 0. 0. ]
      GC
[ -6.59079279725E-2 -.11611228976 ]
      TOLD 353.
      Y
[[ 1. 1. 1. .84116229517 .805608510521 .805608510521 6.11186616797E-2 .138512159566 2.37291257121E-2 2.28653743702E-2 .259533651183 .14707956651 .152806176446 ]
 [ 1. 1. 1. .84116229517 .805608510521 .805608510521 6.11186616797E-2 .138512159566 2.37291257121E-2 2.28653743702E-2 .259533651183 .14707956651 .152806176446 ]
 [ 1. 1. 1. .84116229517 .805608510521 .805608510521 6.11186616797E-2 .138512159566 2.37291257121E-2 2.28653743702E-2 .259533651183 .14707956651 .152806176446 ]
 [ 1.03172640649 1.03172640649 1.03172640649 1. .622990001672 .622990001672 .165252899018 .164293621858 7.76006503756E-2 2.28653743702E-2 .932499093021 .3737473833 .218435551346 ]
 [ 1.21779881789 1.21779881789 1.21779881789 1.51540246222 1. 1. .102672178301 .180640943334 0. 8.12905489099E-2 1.15914245178 .189328120782 .180640943334 ]
 [ 1.21779881789 1.21779881789 1.21779881789 1.51540246222 1. 1. .102672178301 .180640943334 0. 8.12905489099E-2 1.15914245178 .189328120782 .180640943334 ]
 [ .642579812346 .642579812346 .642579812346 .775349440489 .929341264983 .929341264983 1. 1.47005935876 .367735936384 2.08670069056 .787862894456 .286143463939 .569547275069 ]
 [ .954619851069 .954619851069 .954619851069 1.15168833659 1.13466009396 1.13466009396 .493961862853 1. 1.67032019362 1.33341481828 .935657494552 .420002325445 2.27068345041 ]
 [ .427065922203 .427065922203 .427065922203 .358728661753 .342745811473 .342745811473 1.91342991663 .44020059646 1. .398850111978 1.7399089158 2.07241415888 1.04019569152 ]
 [ .457408386329 .457408386329 .457408386329 .930393810499 .501086706692 .501086706692 3.59429372083 2.1196895809 5.50051868716 1. 2.74240410089 1. 1. ]
 [ .927236365759 .927236365759 .927236365759 .672541608782 .354729300029 .354729300029 .627111462649 .734756266641 .262483343245 1.45819607353 1. 1.11233133314 .149941405493 ]
 [ .238937168024 .238937168024 .238937168024 .935657494552 .740993710258 .740993710258 3.14770331192 2.62097312511 .517392368445 1. .696355579493 1. 1. ]
 [ .40891528332 .40891528332 .40891528332 .838021902432 .467546940716 .467546940716 1.53377645032 5.56744996916E-2 1.20605517963 1. 2.32482148272 1. 1. ]]
      RESID
      \<< 'AFG*Y' EVAL
'W' STO Q 'GR' STO 1.
13.
        FOR I 'Q(I)*(
1.-LN(W(1.,I)))' EVAL
'GR(I)' STO 'AFG(1.,I
)/W(1.,I)' EVAL 'W(1.
,I)' STO
        NEXT Y W TRN
* \->COL SWAP 'W' STO
1. 13.
        FOR I '-Q(I)*
W(I)' EVAL 'W(I)' STO
        NEXT W GR +
SWAP ROW\-> NU TRN *
'GR' STO
      \>>
      W
[ -.689394347535 -.439001117534 -.185356027403 -.341980242442 -.65939551241 -.967113418201 -1.88166990248 -2.05220795233 -.889978187987 -1.311588567 -1.80477613701 -2.04166533908 -.406004468301 ]
      AFG
[[ .357203032856 .341196293176 0. 0. 0. 0. 0. .301600673968 0. 0. 0. 0. 0. ]]
      PHI
.272253400552
      THETA
.301600673968
      RT 2.62825
      QT 2.374
      X
[[ .5 .5 ]]
      rI
[ 3.8254 1.4311 ]
      qI
[ 3.316 1.432 ]
      R
[ .9011 .6744 .4469 .5313 1.0396 1.2663 1. 1.4311 .92 .8952 1.6724 .998 1.3103 ]
      Q
[ .848 .54 .228 .4 .66 .968 1.2 1.432 1.4 .68 1.488 .948 1.224 ]
      I 2.
      GROUPS
      DIR
        INCPT
        \<< UPDIR NU Q
* I GET 'QT' STO NU
TRN I COL- QT / 1.
COL\-> TRN 'AFG' STO 1.
13.
          FOR I 'AFG(
1.,I)*Q(I)' EVAL 'AFG
(1.,I)' STO
          NEXT RESID
GR I GET 'GR0(I)' STO
'W' STO
          IF I n \>=
          THEN DONE
          ELSE 1. I +
'I' STO "COMP" I \->STR
+ GROUPS
          END
        \>>
        CH3
        \<< \-> IT
          \<< UPDIR NU
{ I 1. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        CH2
        \<< \-> IT
          \<< UPDIR NU
{ I 2. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        CH
        \<< \-> IT
          \<< UPDIR NU
{ I 3. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        ACH
        \<< \-> IT
          \<< UPDIR NU
{ I 4. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        ACCH2
        \<< \-> IT
          \<< UPDIR NU
{ I 5. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        ACCH3
        \<< \-> IT
          \<< UPDIR NU
{ I 6. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        OH
        \<< \-> IT
          \<< UPDIR NU
{ I 7. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        MeOH
        \<< \-> IT
          \<< UPDIR NU
{ I 8. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        H2O
        \<< \-> IT
          \<< UPDIR NU
{ I 9. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        ACOH
        \<< \-> IT
          \<< UPDIR NU
{ I 10. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        CH3CO
        \<< \-> IT
          \<< UPDIR NU
{ I 11. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        CHO
        \<< \-> IT
          \<< UPDIR NU
{ I 12. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
        COOH
        \<< \-> IT
          \<< UPDIR NU
{ I 13. } IT PUT 'NU'
STO GROUPS
          \>>
        \>>
      END
      NU
[[ 2. 3. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ]
 [ 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. ]]
      n 2.
    END
  END
END