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iphreeqc/ex18.out
David L Parkhurst 047a07398a test cases at version 7728. Trunk is good, optimize model to be tested. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7729 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2013-05-17 16:03:22 +00:00

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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
Volume (L) = 1.00057
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- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
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 23.15
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.67
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.33
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)
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 2.13
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.49
Ca 1.200e-03
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
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 17.40
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 -23.19
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+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -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 8.43
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0)
Mg 1.010e-03
Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
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+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0)
Na 2.000e-05
Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.33
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 2.13
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 18.16
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.49
NaOH 1.897e-22 1.900e-22 -21.722 -21.721 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 11.51
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- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0)
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 18.16
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 38.92
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 -2.97 -7.09 -4.12 CaSO4
Aragonite -0.20 -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 -11.03 -9.47 1.56 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) = 10103
Density (g/cm3) = 0.98527
Volume (L) = 1.02100
Activity of water = 0.999
Ionic strength = 7.403e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.262e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (deg C) = 63.00
Electrical balance (eq) = 3.239e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15
Iterations = 8
Total H = 1.110179e+02
Total O = 5.560449e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6474 -0.2433
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
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- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.27
CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 23.33
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80
CO3-2 2.794e-06 1.111e-06 -5.554 -5.954 -0.401 -6.56
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0)
FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0)
Ca 1.128e-02
Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
CaHSO4+ 1.417e-08 1.112e-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 1.382e-02 -1.748 -1.859 -0.111 18.29
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0)
Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.91
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0)
FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0)
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0)
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0)
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0)
H(0) 1.182e-09
H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58
K 2.540e-03
K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0)
Mg 4.540e-03
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0)
Na 3.189e-02
Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.16
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80
NaOH 1.104e-18 1.123e-18 -17.957 -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 21.39
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.820e-07 2.869e-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 5.000e-03 -1.887 -2.301 -0.414 16.30
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0)
HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0)
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0)
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.82 -4.75 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 0.38 -17.49 -17.87 CaMg(CO3)2
FeS(ppt) -1.03 -4.94 -3.92 FeS
Gypsum -0.15 -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 -5.07 -3.47 1.60 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 + 1.061e-04 = 4.122e-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 + 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 + 0.000e+00 = 6.610e+00
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-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) 1.182e-09 + 0.000e+00 = 1.182e-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 + -1.253e-03 = 3.064e-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 + -0.735135 = 12.7649
13C CH2O -25 + 4.0781 = -20.9219
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 -2.404e-02 -2.597e-02 -2.115e-02 CaCO3
Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4
CH2O 4.248e-03 2.509e-03 5.832e-03 CH2O
Goethite 9.935e-04 5.217e-04 1.424e-03 FeOOH
Pyrite -9.941e-04 -1.424e-03 -5.235e-04 FeS2
MgX2 -7.654e-03 -8.578e-03 -6.972e-03 MgX2
NaX 1.531e-02 1.394e-02 1.716e-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) 9.935e-04
H(0) -1.182e-09
S(-2) -2.248e-03
Sum of residuals (epsilons in documentation): 2.327e+00
Sum of delta/uncertainty limit: 4.497e+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 + 0.000e+00 = 4.300e-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 + 0.000e+00 = 6.610e+00
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.435e-04 = 6.527e-03
Ca 1.128e-02 + -1.219e-04 = 1.116e-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) 1.182e-09 + 0.000e+00 = 1.182e-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 + -1.009e-03 = 3.088e-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 + -0.164666 = 13.3353
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 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2
Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3
Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4
CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O
Goethite 7.972e-04 5.217e-04 1.015e-03 FeOOH
Pyrite -7.978e-04 -1.015e-03 -5.235e-04 FeS2
Ca.75Mg.25X2 -7.775e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2
NaX 1.555e-02 1.394e-02 1.716e-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) 7.972e-04
H(0) -1.182e-09
S(-2) -1.856e-03
Sum of residuals (epsilons in documentation): 3.401e+00
Sum of delta/uncertainty limit: 7.460e+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 0.08 Seconds.
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