diff --git a/Kaffee/xanthine/output_100_noref b/Kaffee/xanthine/output_100_noref
deleted file mode 100644
index a1c9279..0000000
--- a/Kaffee/xanthine/output_100_noref
+++ /dev/null
@@ -1,73 +0,0 @@
-Reading the GBW file orca_nmr.gbw              ... ... done.
-Reading the input file orca.nmrspec           ... ... done.
---------------------------------------------------------------------------- 
-NMR Spectrum simulated based on computed shieldings and coupling constants  
---------------------------------------------------------------------------- 
-
- NMR Shielding File: orca_nmr.property.txt 
- NMR Couplings File: orca_sscc.property.txt 
- Simulated spectrometer frequency :     100.00 MHz 
- Corresponding spectrometer fieldstrength :       2.35 Tesla 
- Lines coalesce below   1.0000 Hz difference 
- Printlevel : 0  NAtoms 15 
-
-Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
-Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
-Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done.
-Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
-Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
-Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
-Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done.
-Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
-Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
-Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
-Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
-Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
-Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
-Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
-Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
-
------------------------------------------------------ 
- NMR Peaks for atom type 1, ref value  24.1421 ppm : 
------------------------------------------------------ 
-Atom   shift[ppm]   rel.intensity  
-   9        0.34    1.00 
-   9        0.33    1.00 
-  12        1.83    1.00 
-  12        1.82    1.00 
-  13        0.11    1.00 
-  13        0.08    1.00 
-  14        0.01    1.00 
-  14       -0.01    1.00 
-
------------------------------------------------------ 
- NMR Peaks for atom type 6, ref value  67.1620 ppm : 
------------------------------------------------------ 
-Atom   shift[ppm]   rel.intensity  
-   1       38.46    1.00 
-   3       43.07    1.00 
-   4        0.00    1.00 
-   5       40.30    1.00 
-   7       26.04    1.00 
-
------------------------------------------------------ 
- NMR Peaks for atom type 7, ref value 112.4775 ppm : 
------------------------------------------------------ 
-Atom   shift[ppm]   rel.intensity  
-   0       37.74    2.00 
-   2        0.00    2.00 
-   6       23.79    2.00 
-   8      122.24    2.00 
-
------------------------------------------------------ 
- NMR Peaks for atom type 8, ref value   7.7404 ppm : 
------------------------------------------------------ 
-Atom   shift[ppm]   rel.intensity  
-  10       -0.00    5.00 
-  11       56.69    5.00 
-
------------------------------------------------------ 
-Total time                               ...      0.141 sec (=   0.002 min)
-Time in spin Hamiltonian diagonalization ...      0.001 sec (=   0.000 min)
-------------------------------------------------------------------------------
-