From 559821fb4a7e3be53ddbcc65c44bc6c34627d5bf Mon Sep 17 00:00:00 2001
From: kilian <Kilian.seng@web.de>
Date: Thu, 27 Aug 2026 11:51:10 +0200
Subject: [PATCH] Dateien nach "Butadien/Butadien" hochladen

---
 Butadien/Butadien/orca.nmrspec | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/Butadien/Butadien/orca.nmrspec b/Butadien/Butadien/orca.nmrspec
index 1077163..adc1771 100644
--- a/Butadien/Butadien/orca.nmrspec
+++ b/Butadien/Butadien/orca.nmrspec
@@ -5,7 +5,11 @@ 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 3} end
+2 {1 2} end
+3 {4 8} end
+4 {5 9} end
+5 {6 7} end                    
+end                                   #end equiv nucl block
 END                                   #essential end of input