IMoS v1.12 RESULTS FILE 
 

File: AnalIainc.xlsx          Molecule: Tryphenylene

Number of atoms: 30
Molecular Weight:    228.00 Da
Total Charge: 1.000003e+00


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Tryphenylene is 138.4765 A^2 and the Mobility is 1.7082  cm^2/Vs.
Time taken is a mere 0.10237 seconds 
The drag tensor is given by: 
6.718801e-16 -2.098214e-17 6.643630e-17 
5.794509e-18 8.325931e-16 -5.206411e-17 
-1.335583e-16 8.102259e-17 1.309387e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: NEthylaniline

Number of atoms: 21
Molecular Weight:    122.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for NEthylaniline is 112.5078 A^2 and the Mobility is 2.2001  cm^2/Vs.
Time taken is a mere 0.066509 seconds 
The drag tensor is given by: 
6.214297e-16 2.098526e-17 4.354377e-17 
-1.354300e-17 8.014727e-16 3.056904e-17 
7.511495e-17 -2.874218e-17 7.618186e-16 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Dexamethasone

Number of atoms: 58
Molecular Weight:    393.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Dexamethasone is 198.103 A^2 and the Mobility is 1.1663  cm^2/Vs.
Time taken is a mere 0.16652 seconds 
The drag tensor is given by: 
1.109179e-15 -1.642854e-16 2.217952e-16 
6.507505e-17 1.543542e-15 1.302048e-17 
1.021919e-16 -8.409086e-17 1.468495e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Acetaminophen

Number of atoms: 21
Molecular Weight:    152.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Acetaminophen is 138.5959 A^2 and the Mobility is 1.7527  cm^2/Vs.
Time taken is a mere 0.070391 seconds 
The drag tensor is given by: 
5.788953e-16 -1.286197e-16 4.042622e-17 
4.264819e-17 1.150119e-15 3.212663e-17 
-5.055364e-17 -4.793465e-17 1.013286e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Betamethasone

Number of atoms: 58
Molecular Weight:    393.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Betamethasone is 193.6147 A^2 and the Mobility is 1.1933  cm^2/Vs.
Time taken is a mere 0.16952 seconds 
The drag tensor is given by: 
1.079338e-15 -8.329027e-17 1.708326e-16 
8.446009e-17 1.558151e-15 1.329860e-17 
1.655458e-16 -1.057492e-16 1.390355e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Anthracene

Number of atoms: 24
Molecular Weight:    178.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Anthracene is 123.438 A^2 and the Mobility is 1.9455  cm^2/Vs.
Time taken is a mere 0.10153 seconds 
The drag tensor is given by: 
4.555379e-16 -1.711116e-17 2.132088e-17 
1.160956e-16 9.281552e-16 -2.863424e-18 
-8.289040e-17 6.613201e-17 1.086918e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Choline

Number of atoms: 21
Molecular Weight:    104.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Choline is 109.0953 A^2 and the Mobility is 2.3052  cm^2/Vs.
Time taken is a mere 0.073778 seconds 
The drag tensor is given by: 
6.182472e-16 -6.652816e-17 -1.246234e-17 
4.589002e-18 7.970900e-16 5.501737e-19 
-7.889771e-17 2.272888e-17 6.697050e-16 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Phenanthrene

Number of atoms: 24
Molecular Weight:    178.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Phenanthrene is 126.5073 A^2 and the Mobility is 1.8983  cm^2/Vs.
Time taken is a mere 0.099564 seconds 
The drag tensor is given by: 
5.384772e-16 1.852865e-17 4.347340e-17 
4.026464e-17 8.874005e-16 -3.606916e-17 
-4.009740e-17 1.680176e-17 1.106165e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Acetylcholine

Number of atoms: 26
Molecular Weight:    146.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Acetylcholine is 122.9537 A^2 and the Mobility is 1.982  cm^2/Vs.
Time taken is a mere 0.09026 seconds 
The drag tensor is given by: 
7.123245e-16 5.321184e-18 8.013031e-17 
4.512629e-17 8.517233e-16 -2.222442e-17 
4.790678e-17 1.038186e-16 8.610118e-16 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: C60

Number of atoms: 60
Molecular Weight:    720.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for C60 is 215.727 A^2 and the Mobility is 1.0547  cm^2/Vs.
Time taken is a mere 0.1511 seconds 
The drag tensor is given by: 
1.543531e-15 -1.094542e-16 8.025791e-17 
7.867778e-17 1.508258e-15 -9.138177e-17 
-1.312358e-16 6.950138e-17 1.505419e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: C70

Number of atoms: 70
Molecular Weight:    840.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for C70 is 229.2498 A^2 and the Mobility is 0.98984  cm^2/Vs.
Time taken is a mere 0.1829 seconds 
The drag tensor is given by: 
1.400123e-15 -2.481400e-16 6.856062e-17 
8.659696e-17 1.759914e-15 -1.024335e-16 
-1.468998e-16 1.767716e-18 1.695841e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Naphtalene

Number of atoms: 18
Molecular Weight:    128.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Naphtalene is 105.8137 A^2 and the Mobility is 2.329  cm^2/Vs.
Time taken is a mere 0.08158 seconds 
The drag tensor is given by: 
4.535838e-16 1.482153e-17 4.310567e-17 
3.206782e-17 7.589209e-16 3.938992e-17 
9.371907e-18 1.122699e-17 8.512754e-16 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Paracetamol2

Number of atoms: 21
Molecular Weight:    152.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Paracetamol2 is 135.1309 A^2 and the Mobility is 1.7977  cm^2/Vs.
Time taken is a mere 0.084125 seconds 
The drag tensor is given by: 
5.141727e-16 -4.174393e-17 -1.505862e-17 
1.182675e-16 1.077620e-15 -3.878731e-18 
-8.903590e-17 5.720419e-17 1.081948e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: Pyrene

Number of atoms: 26
Molecular Weight:    202.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Pyrene is 132.6318 A^2 and the Mobility is 1.7959  cm^2/Vs.
Time taken is a mere 0.10405 seconds 
The drag tensor is given by: 
5.688486e-16 -4.191140e-17 3.187600e-17 
-4.748231e-18 8.833971e-16 -4.082923e-17 
-4.591867e-17 -1.519246e-17 1.224077e-15 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: TtEA

Number of atoms: 29
Molecular Weight:    130.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for TtEA is 118.7496 A^2 and the Mobility is 2.0724  cm^2/Vs.
Time taken is a mere 0.1142 seconds 
The drag tensor is given by: 
6.888911e-16 -8.630586e-17 -7.168069e-17 
-4.168918e-18 8.169122e-16 -1.891943e-17 
8.619856e-18 2.648378e-17 8.134825e-16 
in units of kg/s (and includes reduced mass correction)


File: AnalIainc.xlsx          Molecule: TMA

Number of atoms: 17
Molecular Weight:     74.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for TMA is 97.4793 A^2 and the Mobility is 2.6886  cm^2/Vs.
Time taken is a mere 0.068097 seconds 
The drag tensor is given by: 
6.269301e-16 -2.172760e-17 5.966998e-17 
4.226075e-17 5.190260e-16 1.006684e-17 
7.140554e-17 5.384722e-17 6.417958e-16 
in units of kg/s (and includes reduced mass correction)

PARAMETERS USED: 

Gas: N2 
Reduction Coef: 1.000 
Molecular mass of Gas: 28.00 Da
Alpha polarization: 1.70 A3
Radius of gas: 1.50 A
Temperature: 304 K
Pressure: 101325 Pa

Lennard Jones parameters for basic 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.9000000000  4.0000000000
N      1.3500000000  3.8400000000
F      0.1922400000  3.4000000000
Cs     0.5814000000  4.2008100000
Na     0.4167763200  3.5000000000
Cl     0.4167763200  3.5000000000
I      0.6300000000  5.4000000000
K      0.4167763200  3.5000000000
Rb     0.4167763200  3.5000000000
P      0.4167763200  3.5000000000
Ca     0.4167763200  3.5000000000
Li     0.4167763200  3.5000000000
S      0.4167763200  3.5000000000
Other  0.4167763200  3.5000000000


           SUMMARY OF REGULAR CALCULATIONS 

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  138.476499      1.708168 
  112.507829      2.200067 
  198.103044      1.166290 
  138.595934      1.752737 
  193.614736      1.193326 
  123.438031      1.945483 
  109.095336      2.305244 
  126.507305      1.898283 
  122.953712      1.982026 
  215.726965      1.054710 
  229.249832      0.989838 
  105.813666      2.328994 
  135.130935      1.797681 
  132.631845      1.795946 
  118.749610      2.072419 
   97.479325      2.688590 


                            AnalIainc.xlsx - Sheet #1
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -0.037000     2.847000     0.000000    1.70000    -0.2335540000                12 
    0.878000     3.424000     0.000000    1.10000     0.1696540000                 1 
   -1.241000     3.538000     0.000000    1.70000     0.0164670000                12 
   -1.236000     4.623000     0.000000    1.10000     0.1477940000                 1 
   -2.472000     2.840000     0.000000    1.70000    -0.1059910000                12 
   -3.409000     3.388000     0.000000    1.10000     0.1617550000                 1 
   -2.471000     1.468000     0.000000    1.70000    -0.1649070000                12 
   -3.421000     0.953000     0.000000    1.10000     0.1626630000                 1 
   -2.478000    -1.456000     0.000000    1.70000    -0.1645830000                12 
   -3.426000    -0.936000     0.000000    1.10000     0.1626320000                 1 
   -2.487000    -2.828000     0.000000    1.70000    -0.1060860000                12 
   -3.426000    -3.371000     0.000000    1.10000     0.1617320000                 1 
   -1.259000    -3.531000     0.000000    1.70000     0.0156690000                12 
   -1.259000    -4.617000     0.000000    1.10000     0.1479830000                 1 
   -0.051000    -2.847000     0.000000    1.70000    -0.2313680000                12 
    0.860000    -3.429000     0.000000    1.10000     0.1689700000                 1 
    2.504000    -1.391000     0.000000    1.70000    -0.1004450000                12 
    2.535000    -2.473000     0.000000    1.10000     0.1490260000                 1 
    3.721000    -0.705000     0.000000    1.70000    -0.0896240000                12 
    4.653000    -1.261000     0.000000    1.10000     0.1586980000                 1 
    3.725000     0.687000     0.000000    1.70000    -0.0888260000                12 
    4.659000     1.238000     0.000000    1.10000     0.1585220000                 1 
    2.511000     1.379000     0.000000    1.70000    -0.1036130000                12 
    2.547000     2.461000     0.000000    1.10000     0.1500950000                 1 
    0.008000     1.442000     0.000000    1.70000     0.1410250000                12 
   -1.249000     0.719000     0.000000    1.70000     0.0847350000                12 
   -1.252000    -0.713000     0.000000    1.70000     0.0837650000                12 
    0.000000    -1.442000     0.000000    1.70000     0.1406790000                12 
    1.267000    -0.713000     0.000000    1.70000     0.0017150000                12 
    1.271000     0.707000     0.000000    1.70000     0.0054210000                12 


                            AnalIainc.xlsx - Sheet #2
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.601000     1.113000    -0.531000    1.70000    -0.2353780000                12 
    1.915000     1.267000    -0.082000    1.70000    -0.0368450000          1     12 
    0.028000    -0.155000    -0.479000    1.70000     0.1903190000                12 
    2.625000     0.166000     0.404000    1.70000    -0.1136680000        122     12 
    0.716000    -1.269000    -0.003000    1.70000    -0.1924850000                12 
    2.028000    -1.098000     0.442000    1.70000    -0.0650150000                12 
   -1.373000    -0.332000    -0.948000    1.55000    -0.4801540000                14 
   -2.441000    -0.504000     0.143000    1.70000     0.1944770000                12 
   -2.604000     0.753000     0.978000    1.70000    -0.3500800000                12 
    0.049000     1.968000    -0.913000    1.10000     0.1692130000                 1 
    2.381000     2.246000    -0.117000    1.10000     0.1510160000                 1 
    3.646000     0.291000     0.749000    1.10000     0.1582860000                 1 
    0.254000    -2.253000     0.018000    1.10000     0.1709160000                 1 
    2.583000    -1.954000     0.811000    1.10000     0.1542010000                 1 
   -1.414000    -1.146000    -1.570000    1.10000     0.3599880000                 1 
   -3.360000    -0.767000    -0.387000    1.10000     0.0664830000                 1 
   -2.119000    -1.360000     0.739000    1.10000     0.0747850000                 1 
   -1.686000     1.013000     1.512000    1.10000     0.1380680000                 1 
   -2.922000     1.608000     0.372000    1.10000     0.1182840000                 1 
   -3.384000     0.572000     1.722000    1.10000     0.1467120000                 1 
   -1.630000     0.474000    -1.527000    1.10000     0.3808760000                 1 


                            AnalIainc.xlsx - Sheet #3
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.833000    -0.486000     0.615000    1.70000    -0.0146550000                12 
    3.517000     0.851000     0.467000    1.70000     0.3633100000          1     12 
    3.519000    -1.595000    -0.113000    1.70000     0.0142560000                12 
    4.663000     0.987000    -0.269000    1.70000    -0.5536040000        393     12 
    4.655000    -1.437000    -0.832000    1.70000    -0.3347500000                12 
    5.231000    -0.133000    -0.926000    1.70000     0.6847390000                12 
    1.353000    -0.282000     0.034000    1.70000     0.2426170000                12 
    0.597000     0.845000     0.779000    1.70000     0.1543020000                12 
    2.870000     2.020000     1.134000    1.70000    -0.1723040000                12 
    1.388000     2.164000     0.706000    1.70000     0.0252320000                12 
    0.554000    -1.596000    -0.198000    1.70000     0.2088760000                12 
   -0.902000    -1.356000    -0.649000    1.70000    -0.2431990000                12 
   -0.800000     1.005000     0.157000    1.70000    -0.0240250000                12 
   -1.647000    -0.296000     0.177000    1.70000     0.3589600000                12 
   -1.745000     2.088000     0.709000    1.70000    -0.2339730000                12 
   -3.175000     1.635000     0.265000    1.70000     0.3736490000                12 
   -2.943000     0.285000    -0.524000    1.70000     0.0720170000                12 
    6.325000    -0.043000    -1.654000    1.52000    -0.5200590000                16 
    2.876000    -0.886000     2.139000    1.70000    -0.4500820000                12 
    0.662000    -2.385000     0.992000    1.52000    -0.6868310000                16 
   -1.923000    -0.798000     1.612000    1.70000    -0.6087070000                12 
    0.499000     0.543000     1.828000    1.10000    -0.0151060000                 1 
   -4.219000    -0.582000    -0.567000    1.70000     0.3555540000                12 
   -4.950000    -1.120000     0.658000    1.70000     0.2133440000                12 
   -6.281000    -1.452000     0.365000    1.52000    -0.6416570000                16 
   -4.706000    -0.825000    -1.665000    1.52000    -0.4602410000                16 
   -2.600000     0.574000    -1.869000    1.52000    -0.6323410000                16 
   -3.944000     2.687000    -0.539000    1.70000    -0.4304240000                12 
   -0.637000     1.238000    -0.900000    1.10000     0.0680730000                 1 
    1.586000     0.188000    -1.291000    1.49000    -0.2900460000                19 
    1.067000    -2.115000    -1.020000    1.10000     0.0482860000                 1 
   -3.760000     1.408000     1.161000    1.10000    -0.0590260000                 1 
    3.081000    -2.583000    -0.007000    1.10000     0.1619420000                 1 
    5.144000     1.958000    -0.365000    1.10000     0.2053780000                 1 
    5.151000    -2.259000    -1.336000    1.10000     0.2196470000                 1 
    2.915000     1.869000     2.221000    1.10000     0.0728480000                 1 
    3.422000     2.938000     0.918000    1.10000     0.0961150000                 1 
    1.352000     2.548000    -0.319000    1.10000     0.0255010000                 1 
    0.915000     2.912000     1.347000    1.10000     0.0309230000                 1 
   -0.884000    -1.033000    -1.694000    1.10000     0.0763100000                 1 
   -1.415000    -2.328000    -0.631000    1.10000     0.0721390000                 1 
   -1.684000     2.161000     1.802000    1.10000     0.0471770000                 1 
   -1.508000     3.077000     0.306000    1.10000     0.0602600000                 1 
    3.914000    -0.888000     2.482000    1.10000     0.1436160000                 1 
    2.314000    -0.177000     2.745000    1.10000     0.1622770000                 1 
    2.443000    -1.874000     2.275000    1.10000     0.1934430000                 1 
    0.044000    -3.126000     0.933000    1.10000     0.4470250000                 1 
   -2.529000    -0.104000     2.198000    1.10000     0.1228360000                 1 
   -2.441000    -1.761000     1.599000    1.10000     0.1168140000                 1 
   -0.994000    -0.965000     2.158000    1.10000     0.1754520000                 1 
   -4.392000    -2.006000     1.005000    1.10000     0.0382410000                 1 
   -4.944000    -0.398000     1.480000    1.10000     0.0770560000                 1 
   -3.312000     0.208000    -2.427000    1.10000     0.4183890000                 1 
   -4.097000     3.583000     0.071000    1.10000     0.1048700000                 1 
   -3.396000     2.969000    -1.441000    1.10000     0.1202840000                 1 
   -4.931000     2.324000    -0.843000    1.10000     0.1104940000                 1 
   -6.341000    -1.622000    -0.590000    1.10000     0.4164470000                 1 
    6.686000     0.860000    -1.693000    1.10000     0.4723320000                 1 


                            AnalIainc.xlsx - Sheet #4
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.149000     0.310000    -0.331000    1.70000     0.3508170000                12 
   -0.424000    -0.914000    -0.694000    1.70000    -0.2772420000          1     12 
   -0.628000     1.343000     0.197000    1.70000    -0.2373120000                12 
   -1.784000    -1.116000    -0.499000    1.70000    -0.1900710000        152     12 
   -1.993000     1.142000     0.388000    1.70000    -0.2780500000                12 
   -2.575000    -0.089000     0.043000    1.70000     0.4201720000                12 
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                            AnalIainc.xlsx - Sheet #5
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.828000    -0.358000     0.697000    1.70000     0.0732980000                12 
    3.530000     0.922000     0.315000    1.70000     0.3556120000          1     12 
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    4.676000    -1.578000    -0.492000    1.70000    -0.3422710000                12 
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    0.476000     0.888000     1.636000    1.10000    -0.0297600000                 1 
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                            AnalIainc.xlsx - Sheet #6
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    1.233000     0.721000     0.000000    1.70000     0.1008600000                12 
    1.233000    -0.721000     0.000000    1.70000     0.1388430000          1     12 
    2.470000     1.408000     0.000000    1.70000    -0.1435100000                12 
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    3.671000     0.703000     0.000000    1.70000    -0.0714540000                12 
    3.671000    -0.703000     0.000000    1.70000    -0.0414550000                12 
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    0.000000    -1.407000     0.000000    1.70000    -0.1491950000                12 
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    2.476000     2.494000     0.000000    1.10000     0.1722240000                 1 
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    4.612000    -1.242000     0.000000    1.10000     0.1567260000                 1 
    0.000000     2.494000     0.000000    1.10000     0.1601370000                 1 
    0.000000    -2.494000     0.000000    1.10000     0.1653740000                 1 
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                            AnalIainc.xlsx - Sheet #7
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -0.878000     0.022000     0.000000    1.55000    -0.0210590000                14 
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    1.645000    -1.079000     0.893000    1.10000     0.0421230000                 1 
    1.647000    -1.081000    -0.891000    1.10000     0.0420790000                 1 
    3.633000    -0.154000     0.000000    1.10000     0.4635920000                 1 


                            AnalIainc.xlsx - Sheet #8
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.906000    -1.510000     0.000000    1.70000     0.0009680000                12 
    3.590000    -0.283000     0.000000    1.70000    -0.0782170000          1     12 
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   -3.467000    -2.439000     0.000000    1.10000     0.1403980000                 1 
   -4.674000    -0.260000     0.000000    1.10000     0.1492070000                 1 


                            AnalIainc.xlsx - Sheet #9
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -1.869000     0.087000     0.077000    1.55000     0.0259170000                14 
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    4.375000    -0.454000    -0.341000    1.10000     0.1918500000                 1 
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    3.892000    -0.375000     1.353000    1.10000     0.1784610000                 1 


                            AnalIainc.xlsx - Sheet #10
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    1.847000    -2.424000     1.826000    1.70000    -0.0017640000                12 
    0.605000    -3.127000     1.523000    1.70000     0.0397140000          1     12 
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    1.864000    -2.990000    -0.452000    1.70000     0.0125350000                12 
    2.624000    -2.339000     0.601000    1.70000    -0.0057740000                12 
   -1.841000    -2.707000     1.377000    1.70000     0.0090590000                12 
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   -1.859000    -0.911000     2.886000    1.70000     0.0063300000                12 
    0.599000     2.743000    -2.141000    1.70000    -0.0055070000                12 
   -1.847000     2.423000    -1.826000    1.70000    -0.0165630000                12 
   -0.605000     3.127000    -1.523000    1.70000     0.0811370000                12 
    0.578000     3.429000     0.614000    1.70000     0.0283260000                12 
    0.572000     2.889000     1.947000    1.70000     0.0584840000                12 
   -0.616000     3.476000    -0.128000    1.70000     0.0097930000                12 
   -0.627000     2.410000     2.504000    1.70000    -0.0057950000                12 
   -1.869000     2.468000     1.741000    1.70000     0.0438050000                12 
   -2.624000     2.339000    -0.601000    1.70000     0.0131160000                12 
   -1.864000     2.990000     0.451000    1.70000    -0.0120870000                12 


                            AnalIainc.xlsx - Sheet #11
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    3.954000    -0.730000     1.004000    1.70000     0.0082280000                12 
    3.954000     0.729000     1.005000    1.70000     0.0048300000          1     12 
    3.964000     1.176000    -0.379000    1.70000     0.0577640000                12 
    3.969000     0.001000    -1.231000    1.70000    -0.0182270000        840     12 
    3.964000    -1.175000    -0.380000    1.70000     0.0561580000                12 
    3.217000     1.427000     1.958000    1.70000     0.0116890000                12 
    2.443000     2.589000     1.571000    1.70000    -0.0770410000                12 
    2.437000     3.011000     0.246000    1.70000     0.1124730000                12 
    3.222000     2.298000    -0.748000    1.70000    -0.0195380000                12 
    2.447000     2.290000    -1.967000    1.70000    -0.0417040000                12 
    2.443000     1.166000    -2.782000    1.70000     0.0663130000                12 
    3.221000     0.001000    -2.412000    1.70000    -0.0006630000                12 
    2.443000    -1.162000    -2.784000    1.70000     0.0665190000                12 
    2.447000    -2.287000    -1.970000    1.70000    -0.0417800000                12 
    3.222000    -2.297000    -0.751000    1.70000    -0.0184630000                12 
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                            AnalIainc.xlsx - Sheet #12
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                            AnalIainc.xlsx - Sheet #13
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                            AnalIainc.xlsx - Sheet #14
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                            AnalIainc.xlsx - Sheet #15
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                            AnalIainc.xlsx - Sheet #16
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                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/Workhorse/AnalIainc.xlsx /savefolder/AnalIainc.txt       N2

interface 0 0
fromvalue 1
tovalue 16
red_coef 1
Charge 1
radgas 1.5
Mgas 28
Pressure 101325
Mweight 228
Temperature 304
Polarizability 1.7
NrotationsPA 500
NrotationsEHSS 3
NrotationsTM 3
NgastotalEHSS 300000
NgastotalTM 1000
Accommodation 0
Timestep 100
Boxdomain 16
Diffuse? 1
reemvel 1
Other 0
Simplify 0
PA 0
PATSA 0
EHSS/DHSS 0
TM 1
TDHSS 0
qpol 0
LennardJones 1
DTM 0
seed 13
Numthreads 7
Repeatseed 1
DragRG 1
