From fb8af9da5a3d0f8235991adb117e69618e6b521b Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Mon, 25 Mar 2019 23:18:37 +0100
Subject: [PATCH] create_ezfio.sh

---
 Ref/Molecules/g09/CH3.xyz         | 1 +
 Ref/Molecules/g09/create_ezfio.sh | 8 ++++++++
 2 files changed, 9 insertions(+)
 create mode 100755 Ref/Molecules/g09/create_ezfio.sh

diff --git a/Ref/Molecules/g09/CH3.xyz b/Ref/Molecules/g09/CH3.xyz
index 094bd8b..0ba6f79 100644
--- a/Ref/Molecules/g09/CH3.xyz
+++ b/Ref/Molecules/g09/CH3.xyz
@@ -3,4 +3,5 @@ C
 H,1,CH
 H,1,CH,2,120.
 H,1,CH,2,120.,3,180.,0
+
 CH=1.08130823
diff --git a/Ref/Molecules/g09/create_ezfio.sh b/Ref/Molecules/g09/create_ezfio.sh
new file mode 100755
index 0000000..4c045b2
--- /dev/null
+++ b/Ref/Molecules/g09/create_ezfio.sh
@@ -0,0 +1,8 @@
+#! /bin/bash
+
+for OUT in $( ls *.out ); do
+  MOL=${OUT%.*}
+  qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out 
+done
+
+