diff --git a/Kaffee/xanthine/orca.nmrspec b/Kaffee/xanthine/orca.nmrspec
index 3a06e34..c41f23c 100644
--- a/Kaffee/xanthine/orca.nmrspec
+++ b/Kaffee/xanthine/orca.nmrspec
@@ -2,7 +2,9 @@ NMRShieldingFile = "orca_nmr"   #property file for shieldings
 NMRCouplingFile  = "orca_sscc"  #property file for couplings
 NMRSpecFreq = 100.00                   #spectrometer freq [MHz] (default 400)
 PrintLevel = 0                        #PrintLevel for debugging info
-NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
+NMRCoal = 1.0                         #threshold for merged lines 
+NMRREF[1] 31.11                                      
+NMRREF[6] 179.73                      
 #NMREquiv                             
                     
 #end                                   #end equiv nucl block
diff --git a/Kaffee/xanthine/output b/Kaffee/xanthine/output
index 491a8a4..9e3eb97 100644
--- a/Kaffee/xanthine/output
+++ b/Kaffee/xanthine/output
@@ -6,10 +6,10 @@ 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 :      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 
+ Simulated spectrometer frequency :     100.00 MHz 
+ Corresponding spectrometer fieldstrength :       2.35 Tesla 
+ 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 15 
 
@@ -30,27 +30,27 @@ 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  31.7700 ppm : 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-   9        7.97    1.00 
-   9        7.95    1.00 
-  12        9.46    1.00 
-  12        9.44    1.00 
-  13        7.74    1.00 
-  13        7.71    1.00 
-  14        7.64    1.00 
-  14        7.61    1.00 
+   9        7.31    1.00 
+   9        7.30    1.00 
+  12        8.79    1.00 
+  12        8.78    1.00 
+  13        7.08    1.00 
+  13        7.05    1.00 
+  14        6.98    1.00 
+  14        6.96    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      159.40    1.00 
-   3      164.01    1.00 
-   4      120.94    1.00 
-   5      161.24    1.00 
-   7      146.98    1.00 
+   1      151.03    1.00 
+   3      155.64    1.00 
+   4      112.57    1.00 
+   5      152.87    1.00 
+   7      138.61    1.00 
 
 ----------------------------------------------------- 
  NMR Peaks for atom type 7, ref value 112.4775 ppm : 
@@ -65,11 +65,11 @@ Atom   shift[ppm]   rel.intensity
  NMR Peaks for atom type 8, ref value   7.7404 ppm : 
 ----------------------------------------------------- 
 Atom   shift[ppm]   rel.intensity  
-  10        0.00    5.00 
+  10       -0.00    5.00 
   11       56.69    5.00 
 
 ----------------------------------------------------- 
-Total time                               ...      0.016 sec (=   0.000 min)
+Total time                               ...      0.015 sec (=   0.000 min)
 Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
 ------------------------------------------------------------------------------