diff --git a/Kaffee/1-methylxanthine/orca.nmrspec b/Kaffee/1-methylxanthine/orca.nmrspec
index ab6db7f..73239d1 100644
--- a/Kaffee/1-methylxanthine/orca.nmrspec
+++ b/Kaffee/1-methylxanthine/orca.nmrspec
@@ -3,8 +3,8 @@ NMRCouplingFile  = "orca_sscc"  #property file for couplings
 NMRSpecFreq = 80.00                   #spectrometer freq [MHz] (default 400)
 PrintLevel = 0                        #PrintLevel for debugging info
 NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
-NMRREF[1] 31.77                      
-NMRREF[6] 188.10
+NMRREF[1] 31.11                                      
+NMRREF[6] 179.73  
 NMREquiv                             
 1 {14 15 16} end                   
 end                                   #end equiv nucl block
diff --git a/Kaffee/1-methylxanthine/output b/Kaffee/1-methylxanthine/output
index 92ceaa0..1548313 100644
--- a/Kaffee/1-methylxanthine/output
+++ b/Kaffee/1-methylxanthine/output
@@ -8,8 +8,8 @@ NMR Spectrum simulated based on computed shieldings and coupling constants
  NMR Couplings File: orca_sscc.property.txt 
  Simulated spectrometer frequency :      80.00 MHz 
  Corresponding spectrometer fieldstrength :       1.88 Tesla 
- User-defined shielding reference value for nuclei of type 1 :    31.770000 ppm 
- User-defined shielding reference value for nuclei of type 6 :   188.100000 ppm 
+ User-defined shielding reference value for nuclei of type 1 :    31.110000 ppm 
+ User-defined shielding reference value for nuclei of type 6 :   179.730000 ppm 
  Lines coalesce below   1.0000 Hz difference 
  Printlevel : 0  NAtoms 18 
 
@@ -33,26 +33,26 @@ Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
 Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
 
 ----------------------------------------------------- 
- NMR Peaks for atom type 1, ref value  31.7700 ppm : 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-   9        7.94    1.00 
-   9        7.93    1.00 
-  12        9.45    1.00 
-  12        9.44    1.00 
-  14        4.05    9.00 
-  17        7.91    1.00 
+   9        7.28    1.00 
+   9        7.27    1.00 
+  12        8.79    1.00 
+  12        8.78    1.00 
+  14        3.39    9.00 
+  17        7.25    1.00 
 
 ----------------------------------------------------- 
- NMR Peaks for atom type 6, ref value 188.1000 ppm : 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-   1      161.50    1.00 
-   3      166.28    1.00 
-   4      120.65    1.00 
-   5      158.74    1.00 
-   7      146.25    1.00 
-  13       38.55    1.00 
+   1      153.13    1.00 
+   3      157.91    1.00 
+   4      112.28    1.00 
+   5      150.37    1.00 
+   7      137.88    1.00 
+  13       30.18    1.00 
 
 ----------------------------------------------------- 
  NMR Peaks for atom type 7, ref value 113.4847 ppm : 
@@ -71,7 +71,7 @@ Atom   shift[ppm]   rel.intensity
   11       67.16    5.00 
 
 ----------------------------------------------------- 
-Total time                               ...      0.018 sec (=   0.000 min)
+Total time                               ...      0.110 sec (=   0.002 min)
 Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
 ------------------------------------------------------------------------------