diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat
index c10bbe6a..f9861456 100644
--- a/static/data/water_aug-cc-pVDZ_CC3.dat
+++ b/static/data/water_aug-cc-pVDZ_CC3.dat
@@ -1,16 +1,23 @@
 # title  : Water
 # code   : Dalton
-# geometry: CC3,aug-cc-pVTZ,gaussian
 # method : CC3
 # basis  : aug-cc-pVDZ,gaussian
 # doi    : 10.1021/acs.jctc.8b00406
 
-#       start                  end             data
-###################   ####################### #######
-#  Spin  number  Symm      Spin  number  Symm  E_abs  
-     1     1      A_1       1     1       B_1   7.51
-     1     1      A_1       1     1       A_2   9.29
-     1     1      A_1       1     2       A_1   9.92
-     1     1      A_1       1     3       B_1   7.13
-     1     1      A_1       3     1       A_2   9.12
-     1     1      A_1       3     1       A_1   9.47
+#                 start                                          end                                       data
+#################################################   ################################################   #########################
+#  Spin  number  Symm             geom                Spin  number   Symm            geom                E_abs  Delta_ZPE E_Fluo 
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     1       B_1  C2V,CC3,aug-cc-pVTZ,gaussian   7.51
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     1       A_2  C2V,CC3,aug-cc-pVTZ,gaussian   9.29
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     2       A_1  C2V,CC3,aug-cc-pVTZ,gaussian   9.92
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     3       B_1  C2V,CC3,aug-cc-pVTZ,gaussian   7.13
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     3     1       A_2  C2V,CC3,aug-cc-pVTZ,gaussian   9.12
+     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     3     1       A_1  C2V,CC3,aug-cc-pVTZ,gaussian   9.47
+
+#XYZ
+3
+1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian
+H    0.7493682    0.0000000    0.4424329
+O    0.0000000    0.0000000   -0.1653507
+H   -0.7493682    0.0000000    0.4424329
+