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iphreeqc/ex18.out
David L Parkhurst 436985c42a 2012-05-17, latest code, databases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6570 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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Input file: ../examples/ex18
Output file: ex18.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 18.--Inverse modeling of Madison aquifer
SOLUTION 1 Recharge number 3
units mmol/kgw
temp 9.9
pe 0.
pH 7.55
Ca 1.2
Mg 1.01
Na 0.02
K 0.02
Fe(2) 0.001
Cl 0.02
S(6) 0.16
S(-2) 0
C(4) 4.30
isotope 13C -7.0 1.4
isotope 34S 9.7 0.9
SOLUTION 2 Mysse
units mmol/kgw
temp 63.
pH 6.61
pe 0.
redox S(6)/S(-2)
Ca 11.28
Mg 4.54
Na 31.89
K 2.54
Fe(2) 0.0004
Cl 17.85
S(6) 19.86
S(-2) 0.26
C(4) 6.87
isotope 13C -2.3 0.2
isotope 34S(6) 16.3 1.5
isotope 34S(-2) -22.1 7
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.05
range
isotopes
13C
34S
balances
Fe(2) 1.0
ph 0.1
phases
Dolomite dis 13C 3.0 2
Calcite pre 13C -1.5 1
Anhydrite dis 34S 13.5 2
CH2O dis 13C -25.0 5
Goethite
Pyrite pre 34S -22. 2
CaX2 pre
Ca.75Mg.25X2 pre
MgX2 pre
NaX
Halite
Sylvite
PHASES
Sylvite
KCl = K+ + Cl-
log_k 0.0
CH2O
CH2O + H2O = CO2 + 4H+ + 4e-
log_k 0.0
EXCHANGE_SPECIES
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
log_k 0.0
END
-----
TITLE
-----
Example 18.--Inverse modeling of Madison aquifer
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Recharge number 3
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 4.300e-03 4.300e-03
Ca 1.200e-03 1.200e-03
Cl 2.000e-05 2.000e-05
Fe(2) 1.000e-06 1.000e-06
K 2.000e-05 2.000e-05
Mg 1.010e-03 1.010e-03
Na 2.000e-05 2.000e-05
S(6) 1.600e-04 1.600e-04
----------------------------Description of solution----------------------------
pH = 7.550
pe = 0.000
Specific Conductance (uS/cm, 9 oC) = 272
Density (g/cm3) = 0.99999
Activity of water = 1.000
Ionic strength = 6.547e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.016e-03
Total CO2 (mol/kg) = 4.300e-03
Temperature (deg C) = 9.90
Electrical balance (eq) = 1.061e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
Iterations = 8
Total H = 1.110164e+02
Total O = 5.551946e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.094e-07 1.005e-07 -6.961 -6.998 -0.037 -5.15
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.25
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 35.36
MgHCO3+ 3.097e-05 2.848e-05 -4.509 -4.545 -0.036 4.94
CaHCO3+ 3.029e-05 2.793e-05 -4.519 -4.554 -0.035 8.97
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.15
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
NaCO3- 6.904e-10 6.351e-10 -9.161 -9.197 -0.036 -3.75
Ca 1.200e-03
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -19.19
CaHCO3+ 3.029e-05 2.793e-05 -4.519 -4.554 -0.035 8.97
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0)
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.39
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(2) 1.000e-06
Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -21.64
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0)
FeOH+ 1.968e-09 1.811e-09 -8.706 -8.742 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.22
KSO4- 1.044e-08 9.604e-09 -7.981 -8.018 -0.036 (0)
KOH 2.256e-12 2.259e-12 -11.647 -11.646 0.001 (0)
Mg 1.010e-03
Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.22
MgHCO3+ 3.097e-05 2.848e-05 -4.509 -4.545 -0.036 4.94
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
MgOH+ 2.334e-08 2.147e-08 -7.632 -7.668 -0.036 (0)
Na 2.000e-05
Na+ 1.983e-05 1.825e-05 -4.703 -4.739 -0.036 -2.09
NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11
NaSO4- 8.832e-09 8.124e-09 -8.054 -8.090 -0.036 16.49
NaCO3- 6.904e-10 6.351e-10 -9.161 -9.197 -0.036 -3.75
NaOH 1.832e-22 1.835e-22 -21.737 -21.736 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04
SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 12.55
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
KSO4- 1.044e-08 9.604e-09 -7.981 -8.018 -0.036 (0)
NaSO4- 8.832e-09 8.124e-09 -8.054 -8.090 -0.036 16.49
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0)
HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 33.81
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -3.04 -7.09 -4.05 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.02 -9.47 1.55 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Initial solution 2. Mysse
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 6.870e-03 6.870e-03
Ca 1.128e-02 1.128e-02
Cl 1.785e-02 1.785e-02
Fe(2) 4.000e-07 4.000e-07
K 2.540e-03 2.540e-03
Mg 4.540e-03 4.540e-03
Na 3.189e-02 3.189e-02
S(-2) 2.600e-04 2.600e-04
S(6) 1.986e-02 1.986e-02
----------------------------Description of solution----------------------------
pH = 6.610
pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10096
Density (g/cm3) = 0.98527
Activity of water = 0.999
Ionic strength = 7.404e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.255e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (deg C) = 63.00
Electrical balance (eq) = 3.246e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.16
Iterations = 8
Total H = 1.110179e+02
Total O = 5.560448e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6475 -0.2433
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.983e-07 4.608e-07 -6.223 -6.336 -0.113 -3.51
H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03
HCO3- 4.732e-03 3.757e-03 -2.325 -2.425 -0.100 25.46
CO2 1.788e-03 1.819e-03 -2.748 -2.740 0.007 23.72
CaHCO3+ 2.468e-04 1.960e-04 -3.608 -3.708 -0.100 10.78
MgHCO3+ 6.518e-05 5.114e-05 -4.186 -4.291 -0.105 6.20
CaCO3 1.637e-05 1.666e-05 -4.786 -4.778 0.007 -14.51
NaHCO3 1.359e-05 1.382e-05 -4.867 -4.859 0.007 33.01
NaCO3- 3.523e-06 2.764e-06 -5.453 -5.558 -0.105 -0.91
CO3-2 2.805e-06 1.115e-06 -5.552 -5.953 -0.401 -2.24
MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09
FeHCO3+ 1.180e-08 9.260e-09 -7.928 -8.033 -0.105 (0)
FeCO3 6.480e-10 6.592e-10 -9.188 -9.181 0.007 (0)
Ca 1.128e-02
Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.00
CaSO4 3.415e-03 3.474e-03 -2.467 -2.459 0.007 8.42
CaHCO3+ 2.468e-04 1.960e-04 -3.608 -3.708 -0.100 10.78
CaCO3 1.637e-05 1.666e-05 -4.786 -4.778 0.007 -14.51
CaHSO4+ 1.416e-08 1.111e-08 -7.849 -7.954 -0.105 (0)
CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0)
Cl 1.785e-02
Cl- 1.785e-02 1.378e-02 -1.748 -1.861 -0.112 18.29
FeCl+ 5.978e-10 4.690e-10 -9.223 -9.329 -0.105 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0)
Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -22.16
FeSO4 3.988e-08 4.057e-08 -7.399 -7.392 0.007 (0)
FeHCO3+ 1.180e-08 9.260e-09 -7.928 -8.033 -0.105 (0)
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
FeCO3 6.480e-10 6.592e-10 -9.188 -9.181 0.007 (0)
FeCl+ 5.978e-10 4.690e-10 -9.223 -9.329 -0.105 (0)
FeOH+ 5.015e-10 3.935e-10 -9.300 -9.405 -0.105 (0)
FeHSO4+ 1.150e-13 9.021e-14 -12.939 -13.045 -0.105 (0)
H(0) 1.183e-09
H2 5.913e-10 6.015e-10 -9.228 -9.221 0.007 28.58
K 2.540e-03
K+ 2.391e-03 1.847e-03 -2.621 -2.734 -0.112 9.94
KSO4- 1.488e-04 1.167e-04 -3.827 -3.933 -0.105 (0)
KOH 2.561e-11 2.605e-11 -10.592 -10.584 0.007 (0)
Mg 4.540e-03
MgSO4 2.377e-03 2.418e-03 -2.624 -2.617 0.007 6.77
Mg+2 2.096e-03 8.665e-04 -2.679 -3.062 -0.384 -22.42
MgHCO3+ 6.518e-05 5.114e-05 -4.186 -4.291 -0.105 6.20
MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09
MgOH+ 3.422e-07 2.685e-07 -6.466 -6.571 -0.105 (0)
Na 3.189e-02
Na+ 3.091e-02 2.433e-02 -1.510 -1.614 -0.104 0.15
NaSO4- 9.615e-04 7.544e-04 -3.017 -3.122 -0.105 17.48
NaHCO3 1.359e-05 1.382e-05 -4.867 -4.859 0.007 33.01
NaCO3- 3.523e-06 2.764e-06 -5.453 -5.558 -0.105 -0.91
NaOH 1.102e-18 1.121e-18 -17.958 -17.950 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51
S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.38
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0)
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-02
SO4-2 1.296e-02 4.997e-03 -1.888 -2.301 -0.414 16.37
CaSO4 3.415e-03 3.474e-03 -2.467 -2.459 0.007 8.42
MgSO4 2.377e-03 2.418e-03 -2.624 -2.617 0.007 6.77
NaSO4- 9.615e-04 7.544e-04 -3.017 -3.122 -0.105 17.48
KSO4- 1.488e-04 1.167e-04 -3.827 -3.933 -0.105 (0)
HSO4- 3.879e-07 3.044e-07 -6.411 -6.517 -0.105 36.60
FeSO4 3.988e-08 4.057e-08 -7.399 -7.392 0.007 (0)
CaHSO4+ 1.416e-08 1.111e-08 -7.849 -7.954 -0.105 (0)
FeHSO4+ 1.150e-13 9.021e-14 -12.939 -13.045 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.10 -4.82 -4.72 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3
Calcite 0.32 -8.47 -8.79 CaCO3
CH2O -14.59 -14.59 0.00 CH2O
CO2(g) -0.95 -2.74 -1.79 CO2
Dolomite 0.39 -17.49 -17.87 CaMg(CO3)2
FeS(ppt) -1.03 -4.94 -3.92 FeS
Gypsum -0.16 -4.82 -4.67 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S
Halite -5.13 -3.47 1.66 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.47 -13.56 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 0.000e+00 = 4.016e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + -5.305e-05 = 1.147e-03
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
K 2.000e-05 + 0.000e+00 = 2.000e-05
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
Na 2.000e-05 + 0.000e+00 = 2.000e-05
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
X 0.000e+00 + 0.000e+00 = 0.000e+00
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.255e-03 + 0.000e+00 = 5.255e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.183e-09 + 0.000e+00 = 1.183e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.260e-03 = 3.063e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
X 0.000e+00 + 0.000e+00 = 0.000e+00
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.653942 = 12.8461
13C CH2O -25 + 3.58691 = -21.4131
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+00 9.999e-01 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum
Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2
Calcite -2.393e-02 -2.567e-02 -2.144e-02 CaCO3
Anhydrite 2.288e-02 2.077e-02 2.348e-02 CaSO4
CH2O 4.141e-03 3.006e-03 5.277e-03 CH2O
Goethite 9.652e-04 6.540e-04 1.276e-03 FeOOH
Pyrite -9.658e-04 -1.275e-03 -6.560e-04 FeS2
MgX2 -7.650e-03 -8.574e-03 -6.972e-03 MgX2
NaX 1.530e-02 1.394e-02 1.715e-02 NaX
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
Redox mole transfers:
Fe(3) 9.652e-04
H(0) -1.183e-09
S(-2) -2.192e-03
Sum of residuals (epsilons in documentation): 2.686e+00
Sum of delta/uncertainty limit: 4.719e+00
Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases.
===============================================================================
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 1.135e-04 = 4.414e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
K 2.000e-05 + 0.000e+00 = 2.000e-05
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
Na 2.000e-05 + 0.000e+00 = 2.000e-05
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
X 0.000e+00 + 0.000e+00 = 0.000e+00
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+00 + 5.897e-02 = 6.669e+00
Alkalinity 5.255e-03 + 0.000e+00 = 5.255e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -2.600e-04 = 6.610e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.183e-09 + 0.000e+00 = 1.183e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.260e-03 = 3.063e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
X 0.000e+00 + 0.000e+00 = 0.000e+00
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.119664 = 13.3803
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+00 1.000e+00 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum
Dolomite 5.443e-03 4.995e-03 5.838e-03 CaMg(CO3)2
Calcite -1.214e-02 -1.333e-02 -1.098e-02 CaCO3
Anhydrite 2.252e-02 2.077e-02 2.297e-02 CaSO4
CH2O 3.455e-03 3.006e-03 4.297e-03 CH2O
Goethite 7.820e-04 6.540e-04 1.015e-03 FeOOH
Pyrite -7.826e-04 -1.014e-03 -6.560e-04 FeS2
Ca.75Mg.25X2 -7.650e-03 -8.574e-03 -6.972e-03 Ca.75Mg.25X2
NaX 1.530e-02 1.394e-02 1.715e-02 NaX
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
Redox mole transfers:
Fe(3) 7.820e-04
H(0) -1.183e-09
S(-2) -1.825e-03
Sum of residuals (epsilons in documentation): 4.216e+00
Sum of delta/uncertainty limit: 8.253e+00
Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 28
Number of calls to cl1: 80
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End of simulation.
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Reading input data for simulation 2.
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End of Run after 0.13 Seconds.
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