isotope error with Xe

[tobigithub]

Hi,
noble gases should be included, He, Ne, Ar, Kr, Xe.

The current res file gives an isotope error:

 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000004    0 1 1    3     1  2   6  3  54  1
 0.0000000    0 1 2    1     8  1
 0.9999996    0 1 3    4     1  3   6  1   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 0.0000000    0 1 5    2     6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    2     1  3   6  1
 0.0000000    0 1 1    3     1  2   6  1  54  1
 1.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 1.0000000    0 1 1    4     1  4   6  2   7  2  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    3     6  1   7  1   8  1
 1.0000000    0 1 4    3     1  4   6  2   7  1
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     6  1
 0.0000000    0 110    2     1  3   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 1.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    3     1  2   6  1  54  1
 1.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0000000    0 1 4    3     1  1   6  2   7  3
 0.0000000    0 1 5    1     7  1
 0.0000001    0 1 6    2     1  1   6  2
 0.0000578    0 1 7    2     1  3   6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.9999421    0 1 9    2     1  3   6  1
 0.0000000    0 110    1     1  1
 1.0000000    0 1 1    4     1  4   6  2   7  2  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000034    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.9999966    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    3     1  1   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 1.0000000    0 1 1    4     1  4   6  2   7  3  54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  2   6  2   7  1
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     1  1
 0.0000000    0 1 9    1     1  1
 1.0000000    0 1 1    5     1  4   6  3   7  2   8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     7  1
 0.0000000    0 1 4    2     1  1   6  1
 0.0000000    0 1 5    1     6  1
 0.0000000    0 1 6    2     1  2   6  1
 0.0000000    0 1 7    1     1  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0008187    0 1 4    3     1  3   6  1   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  2
 0.9991813    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0735533    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 0.9264467    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     7  1
 1.0000000    0 1 4    3     1  3   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     7  1
 1.0000000    0 1 4    3     1  3   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.9987590    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 0.0012410    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 1.0000000    0 1 1    5     1 11   6  8   7  4   8  2  54  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    1     8  1
 1.0000000    0 1 4    3     1  4   6  3   7  3
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  1   6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 110    1     1  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.8448715    0 1 3    4     1  4   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     6  1
 0.1551285    0 110    2     1  3   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  4   6  2   7  1
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    2     1  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    2     1  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0002501    0 1 1    5     1  4   6  4   7  2   8  2  54  1
 0.0000000    0 1 2    2     6  1   7  1
 0.0000000    0 1 3    3     1  1   6  1   7  1
 0.0000000    0 1 4    2     1  1   6  1
 0.9997499    0 1 5    2     1  3   6  1
 0.0000000    0 1 6    1     1  2
 1.0000000    0 1 1    3     1  2   6  2  54  1
 0.0000000    0 1 2    3     6  1   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  2   6  2   7  1
 0.0000000    0 1 5    3     1  1   6  1   7  1
 0.0000000    0 1 6    3     1  1   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     1  1
 0.0000000    0 1 9    1     1  1
 0.0000000    0 110    1     1  2
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    2     6  1   8  1
 1.0000000    0 1 3    3     1  4   6  2   7  2
 0.0000000    0 1 4    3     1  1   6  1   7  1
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  1
 0.0000000    0 1 1    5     1  1   6  1   7  1   8  1  54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    3     1  1   6  2   7  2
 1.0000000    0 1 4    3     1  2   6  1   7  1
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    2     1  2   6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  1
 0.0000000    0 110    1     1  1
 1.0000000    0 1 1    5     1 10   6  7   7  4   8  2  54  1
 0.0000000    0 1 2    1     6  1
 0.0000000    0 1 3    1     1  1
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  1   6  1   7  1   8  1
 1.0000000    0 1 3    3     1  3   6  2   7  2
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    1     6  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     1  2
 0.0000000    0 1 8    1     1  1
 0.0000000    0 1 9    1     1  1
 1.0000000    0 1 1    5     1  5   6  4   7  2   8  1  54  1
 0.0000000    0 1 2    4     1  2   6  2   7  1   8  1
 0.0000000    0 1 3    2     6  1   7  1
 0.0000000    0 1 4    2     1  3   6  1
 0.0000000    0 1 5    1     1  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    3     1  2   6  2   7  2
 0.0000000    0 1 4    1     7  1
 0.0297948    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.9702029    0 1 8    2     1  3   6  1
 0.0000023    0 1 9    2     1  2   6  1
 0.0000000    0 110    1     1  1
 1.0000000    0 1 1    5     1  8   6  6   7  4   8  2  54  1
 0.0000000    0 1 2    1     6  1
 0.0000000    0 1 3    2     1  2   6  1
 0.0000000    0 1 4    1     1  1
 1.0000000    0 1 1    5     1  5   6  3   7  2   8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    3     1  2   6  1   7  1
 0.0000000    0 1 4    1     6  1
 0.0000000    0 1 5    1     6  1
 0.0000000    0 1 6    1     1  1
 1.0000000    0 1 1    3     1  2   6  2  54  1
 0.0000000    0 1 2    3     6  1   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.0000000    0 1 4    3     1  2   6  2   7  1
 0.0000000    0 1 5    3     1  1   6  1   7  1
 0.0000000    0 1 6    3     1  1   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     1  1
 0.0000000    0 1 9    1     1  1
 0.0000000    0 110    1     1  2
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.4817298    0 1 3    4     1  6   6  3   7  2   8  1
 0.5182702    0 1 4    3     1  4   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    2     1  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  4   6  2   7  1
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.9999562    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000438    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000004    0 1 1    3     1  2   6  3  54  1
 0.0000000    0 1 2    1     8  1
 0.9999996    0 1 3    4     1  3   6  1   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 0.0000000    0 1 5    2     6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    2     1  3   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    3     6  1   7  1   8  1
 1.0000000    0 1 4    3     1  4   6  2   7  1
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     6  1
 0.0000000    0 110    2     1  3   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 1.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  5   6  2   7  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.9999562    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000438    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  1   6  1   7  1   8  1
 1.0000000    0 1 3    3     1  3   6  2   7  2
 0.0000000    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    1     6  2
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     1  2
 0.0000000    0 1 8    1     1  1
 0.0000000    0 1 9    1     1  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 1.0000000    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.4817297    0 1 3    4     1  6   6  3   7  2   8  1
 0.5182703    0 1 4    3     1  4   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 1.0000000    0 1 1    5     1 11   6  8   7  4   8  2  54  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.0000000    0 1 3    1     8  1
 1.0000000    0 1 4    3     1  4   6  3   7  3
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  1   6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 110    1     1  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    1     8  1
 0.8448670    0 1 3    4     1  4   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  1   6  1   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  1
 0.0000000    0 1 6    2     1  1   7  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    1     6  1
 0.1551330    0 110    2     1  3   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    4     1  3   6  2   7  1   8  1
 1.0000000    0 1 4    3     1  5   6  2   7  2
 0.0000000    0 1 5    3     1  3   6  1   7  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0000000    0 1 3    2     6  1   8  1
 0.0008186    0 1 4    3     1  3   6  1   7  1
 0.0000000    0 1 5    3     1  2   6  1   7  2
 0.9991814    0 1 6    3     1  3   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.0735545    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 0.9264455    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     7  1
 1.0000000    0 1 4    3     1  3   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    2     8  1  54  1
 0.0000000    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     7  1
 1.0000000    0 1 4    3     1  3   6  2   7  2
 0.0000000    0 1 5    2     1  1   6  1
 0.0000000    0 1 6    1     6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 8    2     1  2   6  1
 0.0000000    0 1 9    1     1  2
 0.0000000    0 1 1    1    54  1
 0.0000000    0 1 2    2     6  1   8  1
 0.9987590    0 1 3    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 4    3     1  3   6  1   7  1
 0.0012410    0 1 5    3     1  4   6  2   7  2
 0.0000000    0 1 6    2     1  1   6  1
 0.0000000    0 1 7    1     6  1
 0.0000000    0 1 1    1    54  1
 0.0000034    0 1 2    4     1  3   6  2   7  1   8  1
 0.0000000    0 1 3    1     8  1
 0.9999966    0 1 4    3     1  3   6  2   7  1
 0.0000000    0 1 5    2     1  1   7  1
 0.0000000    0 1 6    3     1  1   6  1   7  1
 0.0000000    0 1 7    2     1  1   6  1
 0.0000000    0 1 8    1     6  1
 0.0000000    0 1 9    2     1  2   6  1

the error is isotope error 2

plotms
....

 0.000000000000000E+000           0           1           9           2
           1           2           6           1
         597  fragments with           26  atoms max.
 Computing ...
 calculating traj           0 step           1 frag           5
 calculating traj           0 step           1 frag           3
 calculating traj           0 step           1 frag           2
 calculating traj           0 step           1 frag           1
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           3
 calculating traj           0 step           1 frag           2
 calculating traj           0 step           1 frag           9
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           5
 calculating traj           0 step           1 frag           1
 calculating traj           0 step           1 frag           1
 calculating traj           0 step           1 frag           6
 calculating traj           0 step           1 frag           3
 calculating traj           0 step           1 frag           5
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           3
 calculating traj           0 step           1 frag           5
 calculating traj           0 step           1 frag           1
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           4
 calculating traj           0 step           1 frag           3
 calculating traj           0 step         110 frag           2
internal isotope error 2

[Shunyang2018]

I update the new version and the problem is from Li. https://github.com/Shunyang2018/PlotMS_accurate <https://github.com/Shunyang2018/PlotMS_accurate> Shunyang

…

On Dec 2, 2021, at 9:06 PM, Tobias Kind ***@***.***> wrote: Hi, noble gases should be included, He, Ne, Ar, Kr, Xe. The current res file gives an isotope error: 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000004 0 1 1 3 1 2 6 3 54 1 0.0000000 0 1 2 1 8 1 0.9999996 0 1 3 4 1 3 6 1 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 0.0000000 0 1 5 2 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 2 1 3 6 1 0.0000000 0 1 1 3 1 2 6 1 54 1 1.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 3 1 2 6 1 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 1.0000000 0 1 1 4 1 4 6 2 7 2 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 3 6 1 7 1 8 1 1.0000000 0 1 4 3 1 4 6 2 7 1 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 6 1 0.0000000 0 110 2 1 3 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 1.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 3 1 2 6 1 54 1 1.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 3 1 2 6 1 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0000000 0 1 4 3 1 1 6 2 7 3 0.0000000 0 1 5 1 7 1 0.0000001 0 1 6 2 1 1 6 2 0.0000578 0 1 7 2 1 3 6 1 0.0000000 0 1 8 2 1 2 6 1 0.9999421 0 1 9 2 1 3 6 1 0.0000000 0 110 1 1 1 1.0000000 0 1 1 4 1 4 6 2 7 2 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 1 1 54 1 0.0000034 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.9999966 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 3 1 1 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 1.0000000 0 1 1 4 1 4 6 2 7 3 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 2 6 2 7 1 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 1 1 0.0000000 0 1 9 1 1 1 1.0000000 0 1 1 5 1 4 6 3 7 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 7 1 0.0000000 0 1 4 2 1 1 6 1 0.0000000 0 1 5 1 6 1 0.0000000 0 1 6 2 1 2 6 1 0.0000000 0 1 7 1 1 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0008187 0 1 4 3 1 3 6 1 7 1 0.0000000 0 1 5 3 1 2 6 1 7 2 0.9991813 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0735533 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 0.9264467 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 7 1 1.0000000 0 1 4 3 1 3 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 7 1 1.0000000 0 1 4 3 1 3 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.9987590 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 0.0012410 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 1.0000000 0 1 1 5 1 11 6 8 7 4 8 2 54 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 1 8 1 1.0000000 0 1 4 3 1 4 6 3 7 3 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 110 1 1 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.8448715 0 1 3 4 1 4 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 0.0000000 0 1 5 3 1 2 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 6 1 0.1551285 0 110 2 1 3 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 4 6 2 7 1 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 2 1 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 2 1 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0002501 0 1 1 5 1 4 6 4 7 2 8 2 54 1 0.0000000 0 1 2 2 6 1 7 1 0.0000000 0 1 3 3 1 1 6 1 7 1 0.0000000 0 1 4 2 1 1 6 1 0.9997499 0 1 5 2 1 3 6 1 0.0000000 0 1 6 1 1 2 1.0000000 0 1 1 3 1 2 6 2 54 1 0.0000000 0 1 2 3 6 1 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 2 6 2 7 1 0.0000000 0 1 5 3 1 1 6 1 7 1 0.0000000 0 1 6 3 1 1 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 1 1 0.0000000 0 1 9 1 1 1 0.0000000 0 110 1 1 2 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 2 6 1 8 1 1.0000000 0 1 3 3 1 4 6 2 7 2 0.0000000 0 1 4 3 1 1 6 1 7 1 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 1 0.0000000 0 1 1 5 1 1 6 1 7 1 8 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 3 1 1 6 2 7 2 1.0000000 0 1 4 3 1 2 6 1 7 1 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 2 1 2 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 1 0.0000000 0 110 1 1 1 1.0000000 0 1 1 5 1 10 6 7 7 4 8 2 54 1 0.0000000 0 1 2 1 6 1 0.0000000 0 1 3 1 1 1 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 1 6 1 7 1 8 1 1.0000000 0 1 3 3 1 3 6 2 7 2 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 1 6 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 1 2 0.0000000 0 1 8 1 1 1 0.0000000 0 1 9 1 1 1 1.0000000 0 1 1 5 1 5 6 4 7 2 8 1 54 1 0.0000000 0 1 2 4 1 2 6 2 7 1 8 1 0.0000000 0 1 3 2 6 1 7 1 0.0000000 0 1 4 2 1 3 6 1 0.0000000 0 1 5 1 1 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 3 1 2 6 2 7 2 0.0000000 0 1 4 1 7 1 0.0297948 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.9702029 0 1 8 2 1 3 6 1 0.0000023 0 1 9 2 1 2 6 1 0.0000000 0 110 1 1 1 1.0000000 0 1 1 5 1 8 6 6 7 4 8 2 54 1 0.0000000 0 1 2 1 6 1 0.0000000 0 1 3 2 1 2 6 1 0.0000000 0 1 4 1 1 1 1.0000000 0 1 1 5 1 5 6 3 7 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 3 1 2 6 1 7 1 0.0000000 0 1 4 1 6 1 0.0000000 0 1 5 1 6 1 0.0000000 0 1 6 1 1 1 1.0000000 0 1 1 3 1 2 6 2 54 1 0.0000000 0 1 2 3 6 1 7 1 8 1 0.0000000 0 1 3 1 8 1 0.0000000 0 1 4 3 1 2 6 2 7 1 0.0000000 0 1 5 3 1 1 6 1 7 1 0.0000000 0 1 6 3 1 1 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 1 1 0.0000000 0 1 9 1 1 1 0.0000000 0 110 1 1 2 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.4817298 0 1 3 4 1 6 6 3 7 2 8 1 0.5182702 0 1 4 3 1 4 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 2 1 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 4 6 2 7 1 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.9999562 0 1 3 4 1 3 6 2 7 1 8 1 0.0000438 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000004 0 1 1 3 1 2 6 3 54 1 0.0000000 0 1 2 1 8 1 0.9999996 0 1 3 4 1 3 6 1 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 0.0000000 0 1 5 2 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 2 1 3 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 3 6 1 7 1 8 1 1.0000000 0 1 4 3 1 4 6 2 7 1 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 6 1 0.0000000 0 110 2 1 3 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 1.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 5 6 2 7 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.9999562 0 1 3 4 1 3 6 2 7 1 8 1 0.0000438 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 1 6 1 7 1 8 1 1.0000000 0 1 3 3 1 3 6 2 7 2 0.0000000 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 1 6 2 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 1 2 0.0000000 0 1 8 1 1 1 0.0000000 0 1 9 1 1 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 1.0000000 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.4817297 0 1 3 4 1 6 6 3 7 2 8 1 0.5182703 0 1 4 3 1 4 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 1.0000000 0 1 1 5 1 11 6 8 7 4 8 2 54 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.0000000 0 1 3 1 8 1 1.0000000 0 1 4 3 1 4 6 3 7 3 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 110 1 1 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 1 8 1 0.8448670 0 1 3 4 1 4 6 2 7 1 8 1 0.0000000 0 1 4 3 1 1 6 1 7 1 0.0000000 0 1 5 3 1 2 6 1 7 1 0.0000000 0 1 6 2 1 1 7 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 1 6 1 0.1551330 0 110 2 1 3 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 4 1 3 6 2 7 1 8 1 1.0000000 0 1 4 3 1 5 6 2 7 2 0.0000000 0 1 5 3 1 3 6 1 7 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0000000 0 1 3 2 6 1 8 1 0.0008186 0 1 4 3 1 3 6 1 7 1 0.0000000 0 1 5 3 1 2 6 1 7 2 0.9991814 0 1 6 3 1 3 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.0735545 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 0.9264455 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 7 1 1.0000000 0 1 4 3 1 3 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 2 8 1 54 1 0.0000000 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 7 1 1.0000000 0 1 4 3 1 3 6 2 7 2 0.0000000 0 1 5 2 1 1 6 1 0.0000000 0 1 6 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 8 2 1 2 6 1 0.0000000 0 1 9 1 1 2 0.0000000 0 1 1 1 54 1 0.0000000 0 1 2 2 6 1 8 1 0.9987590 0 1 3 4 1 3 6 2 7 1 8 1 0.0000000 0 1 4 3 1 3 6 1 7 1 0.0012410 0 1 5 3 1 4 6 2 7 2 0.0000000 0 1 6 2 1 1 6 1 0.0000000 0 1 7 1 6 1 0.0000000 0 1 1 1 54 1 0.0000034 0 1 2 4 1 3 6 2 7 1 8 1 0.0000000 0 1 3 1 8 1 0.9999966 0 1 4 3 1 3 6 2 7 1 0.0000000 0 1 5 2 1 1 7 1 0.0000000 0 1 6 3 1 1 6 1 7 1 0.0000000 0 1 7 2 1 1 6 1 0.0000000 0 1 8 1 6 1 0.0000000 0 1 9 2 1 2 6 1 the error is isotope error 2 plotms .... 0.000000000000000E+000 0 1 9 2 1 2 6 1 597 fragments with 26 atoms max. Computing ... calculating traj 0 step 1 frag 5 calculating traj 0 step 1 frag 3 calculating traj 0 step 1 frag 2 calculating traj 0 step 1 frag 1 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 3 calculating traj 0 step 1 frag 2 calculating traj 0 step 1 frag 9 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 5 calculating traj 0 step 1 frag 1 calculating traj 0 step 1 frag 1 calculating traj 0 step 1 frag 6 calculating traj 0 step 1 frag 3 calculating traj 0 step 1 frag 5 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 3 calculating traj 0 step 1 frag 5 calculating traj 0 step 1 frag 1 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 4 calculating traj 0 step 1 frag 3 calculating traj 0 step 110 frag 2 internal isotope error 2 — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#10>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AHIS4TMMSXFP2R4H2QBV5YTUPBF67ANCNFSM5JI2NCGQ>. Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

[tobigithub]

Are you sure? There is no lithium in the calculation. Also "error 2" may not mean "error lithium" Li(3)?
But I parsed the output it seems there is magically lithium and also helium and nitrogen.
The input molecule is C7H6O2 (benzoic acid) and Argon.

That leads to a problem in fragms. Meaning if the input is elements CHO+Ar, it can not suddenly be CHO+Ar + Li+N+He.
This we have to follow up on. Its either the new fragms or the old fragms.

Error for benzoic-acid/pm6-bomd.

Tobias

[Shunyang2018]

The error is from qcxms.res: 0.1551330 0 110 2 1 3 6 1 1.0000000 0 1 4 3 1 5 6 2 7 2 110 makes the position miss aligned. Could you provide the whole output folder?

…

On Dec 3, 2021, at 5:42 PM, Tobias Kind ***@***.***> wrote: Are you sure? There is no lithium in the calculation. Also "error 2" may not mean "error lithium" Li(3)? But I parsed the output it seems there is magically lithium and also helium and nitrogen. The input molecule is C7H6O2 (benzoic acid) and Argon. That leads to a problem in fragms. Meaning if the input is elements CHO+Ar, it can not suddenly be CHO+Ar + Li+N+He. This we have to follow up on. Its either the new fragms or the old fragms. Tobias — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#10 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AHIS4TNQ5L3EYFGSSCZ27QTUPFWZXANCNFSM5JI2NCGQ>. Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.