diff --git a/Butadien/p_{0,4}/orca.nmrspec b/Butadien/p_{0,4}/orca.nmrspec
index 1077163..28a56b5 100644
--- a/Butadien/p_{0,4}/orca.nmrspec
+++ b/Butadien/p_{0,4}/orca.nmrspec
@@ -5,7 +5,15 @@ PrintLevel = 0                        #PrintLevel for debugging info
 NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
 NMRREF[1] 31.11                         #31.77
 NMRREF[6] 179.73                        #188.10
-#NMREquiv                             
-                    
-#end                                   #end equiv nucl block
+NMREquiv                             
+1 {0 7} end
+2 {1 6} end
+3 {2 5} end
+4 {3 4} end
+5 {8 16} end
+6 {9 17} end
+7 {10 15} end
+8 {11 14} end
+9 {12 13} end
+end                                   #end equiv nucl block
 END                                   #essential end of input
diff --git a/Butadien/p_{0,4}/output b/Butadien/p_{0,4}/output
new file mode 100644
index 0000000..affd0e7
--- /dev/null
+++ b/Butadien/p_{0,4}/output
@@ -0,0 +1,109 @@
+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 :      80.00 MHz 
+ Corresponding spectrometer fieldstrength :       1.88 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 18 
+
+Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... 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 2 ... ... done.
+Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 8, diagonalizing spin Hamiltonian of size 16 ... ... done.
+Atom 9, diagonalizing spin Hamiltonian of size 16 ... ... done.
+Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done.
+Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done.
+Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done.
+Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done.
+Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done.
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   8        5.23   12.00 
+   8        5.20   12.00 
+   8        5.13   12.00 
+   8        5.10   12.00 
+   8        5.17    8.00 
+   8        5.07    4.00 
+   9        5.35    4.00 
+   9        5.30    2.00 
+   9        5.32    4.00 
+   9        5.27    2.00 
+  10        7.00    8.00 
+  10        6.97    6.00 
+  10        6.95   10.00 
+  10        6.92   18.00 
+  10        6.93    4.00 
+  10        6.88   12.00 
+  10        6.85   22.00 
+  10        6.83   24.00 
+  10        6.80   18.00 
+  10        6.82    4.00 
+  10        6.76   22.00 
+  10        6.90    4.00 
+  10        6.73   26.00 
+  10        6.78   12.00 
+  10        6.70   16.00 
+  10        6.65   16.00 
+  10        6.71    2.00 
+  10        6.68   10.00 
+  10        6.63    4.00 
+  10        6.59    8.00 
+  11        6.27    2.00 
+  11        6.23   10.00 
+  11        6.19    6.00 
+  11        6.15   12.00 
+  11        6.12   12.00 
+  11        6.08    6.00 
+  11        6.04   10.00 
+  11        6.00    2.00 
+  12        6.49    4.00 
+  12        6.45    4.00 
+  12        6.42    4.00 
+  12        6.38    2.00 
+  13        6.53    2.00 
+  13        6.34    2.00 
+  14        6.30    2.00 
+  14        5.96    2.00 
+  15        7.09    2.00 
+  15        7.02    2.00 
+  15        6.61    2.00 
+  15        6.57    2.00 
+  16        5.24    2.00 
+  16        5.21    2.00 
+  16        5.15   10.00 
+  16        5.06    2.00 
+  17        5.34    4.00 
+  17        5.26    4.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   0      122.44    4.00 
+   1      141.56    4.00 
+   2      138.88    4.00 
+   3      135.25    4.00 
+
+----------------------------------------------------- 
+Total time                               ...      0.015 sec (=   0.000 min)
+Time in spin Hamiltonian diagonalization ...      0.004 sec (=   0.000 min)
+------------------------------------------------------------------------------
+