Index: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb
===================================================================
--- tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb	(revision 4b8630316b58cd0e54f594244af59c4f9560b633)
+++ tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb	(revision a8ae6d754f74e46c5174e011c8f6af0cfe94f719)
@@ -1,288 +1,288 @@
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 0
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.000   0.504  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.000  -0.504  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 1
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.088   0.496  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.088  -0.496  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 2
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.173   0.473  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.173  -0.473  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 3
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.253   0.436  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.253  -0.436  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 4
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.325   0.385  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.325  -0.385  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 5
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.387   0.323  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.387  -0.323  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 6
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.437   0.251  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.437  -0.251  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 7
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.474   0.171  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.474  -0.171  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 8
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.496   0.086  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.496  -0.086  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 9
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.503  -0.001  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.503   0.001  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 10
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.495  -0.088  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.495   0.088  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 11
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.472  -0.173  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.472   0.173  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 12
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.435  -0.252  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.435   0.252  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 13
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.385  -0.324  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.385   0.324  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 14
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.323  -0.386  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.323   0.386  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 15
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.251  -0.436  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.251   0.436  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 16
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.171  -0.473  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.171   0.473  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 17
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.086  -0.496  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759  -0.086   0.496  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 18
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.001  -0.503  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.001   0.503  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 19
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.088  -0.495  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.088   0.495  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 20
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.173  -0.472  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.173   0.472  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 21
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.252  -0.435  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.252   0.435  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 22
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.324  -0.385  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.324   0.385  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 23
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.386  -0.323  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.386   0.323  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 24
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.436  -0.251  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.436   0.251  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 25
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.473  -0.171  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.473   0.171  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 26
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.496  -0.086  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.496   0.086  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 27
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.503   0.001  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.503  -0.001  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 28
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.495   0.088  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.495  -0.088  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 29
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.472   0.173  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.472  -0.173  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 30
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.435   0.252  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.435  -0.252  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 31
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.385   0.324  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.385  -0.324  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 32
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.323   0.386  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.323  -0.386  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 33
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.251   0.436  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.251  -0.436  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 34
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.171   0.473  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.171  -0.473  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011, time step 35
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759  -0.086   0.496  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.086  -0.496  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 0
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.000   5.504  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.000   4.496  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 1
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.088   5.496  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.912   4.504  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 2
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.173   5.473  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.827   4.527  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 3
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.253   5.436  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.747   4.564  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 4
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.325   5.385  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.675   4.615  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 5
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.387   5.323  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.613   4.677  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 6
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.437   5.251  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.563   4.749  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 7
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.474   5.171  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.526   4.829  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 8
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.496   5.086  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.504   4.914  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 9
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.503   4.999  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.497   5.001  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 10
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.495   4.912  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.505   5.088  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 11
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.472   4.827  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.528   5.173  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 12
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.435   4.748  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.565   5.252  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 13
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.385   4.676  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.615   5.324  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 14
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.323   4.614  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.677   5.386  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 15
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.251   4.564  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.749   5.436  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 16
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.171   4.527  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.829   5.473  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 17
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.086   4.504  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   4.914   5.496  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 18
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.999   4.497  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.001   5.503  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 19
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.912   4.505  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.088   5.495  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 20
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.827   4.528  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.173   5.472  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 21
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.748   4.565  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.252   5.435  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 22
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.676   4.615  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.324   5.385  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 23
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.614   4.677  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.386   5.323  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 24
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.564   4.749  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.436   5.251  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 25
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.527   4.829  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.473   5.171  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 26
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.504   4.914  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.496   5.086  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 27
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.497   5.001  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.503   4.999  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 28
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.505   5.088  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.495   4.912  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 29
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.528   5.173  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.472   4.827  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 30
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.565   5.252  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.435   4.748  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 31
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.615   5.324  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.385   4.676  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 32
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.677   5.386  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.323   4.614  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 33
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.749   5.436  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.251   4.564  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 34
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.829   5.473  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.171   4.527  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:21 2012, time step 35
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   4.914   5.496  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.086   4.504  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
Index: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz
===================================================================
--- tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz	(revision 4b8630316b58cd0e54f594244af59c4f9560b633)
+++ tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz	(revision a8ae6d754f74e46c5174e011c8f6af0cfe94f719)
@@ -1,215 +1,215 @@
 3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 0
-O	0	0	0
-H	0.759	0	0.504
-H	0.759	0	-0.504
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1
-O	0	0	0
-H	0.759	0.088	0.496
-H	0.759	-0.088	-0.496
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 2
-O	0	0	0
-H	0.759	0.173	0.473
-H	0.759	-0.173	-0.473
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 3
-O	0	0	0
-H	0.759	0.253	0.436
-H	0.759	-0.253	-0.436
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 4
-O	0	0	0
-H	0.759	0.325	0.385
-H	0.759	-0.325	-0.385
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 5
-O	0	0	0
-H	0.759	0.387	0.323
-H	0.759	-0.387	-0.323
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 6
-O	0	0	0
-H	0.759	0.437	0.251
-H	0.759	-0.437	-0.251
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 7
-O	0	0	0
-H	0.759	0.474	0.171
-H	0.759	-0.474	-0.171
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 8
-O	0	0	0
-H	0.759	0.496	0.086
-H	0.759	-0.496	-0.086
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 9
-O	0	0	0
-H	0.759	0.503	-0.001
-H	0.759	-0.503	0.001
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 10
-O	0	0	0
-H	0.759	0.495	-0.088
-H	0.759	-0.495	0.088
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 11
-O	0	0	0
-H	0.759	0.472	-0.173
-H	0.759	-0.472	0.173
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 12
-O	0	0	0
-H	0.759	0.435	-0.252
-H	0.759	-0.435	0.252
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 13
-O	0	0	0
-H	0.759	0.385	-0.324
-H	0.759	-0.385	0.324
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 14
-O	0	0	0
-H	0.759	0.323	-0.386
-H	0.759	-0.323	0.386
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 15
-O	0	0	0
-H	0.759	0.251	-0.436
-H	0.759	-0.251	0.436
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 16
-O	0	0	0
-H	0.759	0.171	-0.473
-H	0.759	-0.171	0.473
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 17
-O	0	0	0
-H	0.759	0.086	-0.496
-H	0.759	-0.086	0.496
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 18
-O	0	0	0
-H	0.759	-0.001	-0.503
-H	0.759	0.001	0.503
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 19
-O	0	0	0
-H	0.759	-0.088	-0.495
-H	0.759	0.088	0.495
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 20
-O	0	0	0
-H	0.759	-0.173	-0.472
-H	0.759	0.173	0.472
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 21
-O	0	0	0
-H	0.759	-0.252	-0.435
-H	0.759	0.252	0.435
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 22
-O	0	0	0
-H	0.759	-0.324	-0.385
-H	0.759	0.324	0.385
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 23
-O	0	0	0
-H	0.759	-0.386	-0.323
-H	0.759	0.386	0.323
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 24
-O	0	0	0
-H	0.759	-0.436	-0.251
-H	0.759	0.436	0.251
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 25
-O	0	0	0
-H	0.759	-0.473	-0.171
-H	0.759	0.473	0.171
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 26
-O	0	0	0
-H	0.759	-0.496	-0.086
-H	0.759	0.496	0.086
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 27
-O	0	0	0
-H	0.759	-0.503	0.001
-H	0.759	0.503	-0.001
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 28
-O	0	0	0
-H	0.759	-0.495	0.088
-H	0.759	0.495	-0.088
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 29
-O	0	0	0
-H	0.759	-0.472	0.173
-H	0.759	0.472	-0.173
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 30
-O	0	0	0
-H	0.759	-0.435	0.252
-H	0.759	0.435	-0.252
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 31
-O	0	0	0
-H	0.759	-0.385	0.324
-H	0.759	0.385	-0.324
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 32
-O	0	0	0
-H	0.759	-0.323	0.386
-H	0.759	0.323	-0.386
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 33
-O	0	0	0
-H	0.759	-0.251	0.436
-H	0.759	0.251	-0.436
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 34
-O	0	0	0
-H	0.759	-0.171	0.473
-H	0.759	0.171	-0.473
-
-3
-	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 35
-O	0	0	0
-H	0.759	-0.086	0.496
-H	0.759	0.086	-0.496
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 0
+O	5	5	5
+H	5.759	5	5.504
+H	5.759	5	4.496
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 1
+O	5	5	5
+H	5.759	5.088	5.496
+H	5.759	4.912	4.504
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 2
+O	5	5	5
+H	5.759	5.173	5.473
+H	5.759	4.827	4.527
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 3
+O	5	5	5
+H	5.759	5.253	5.436
+H	5.759	4.747	4.564
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 4
+O	5	5	5
+H	5.759	5.325	5.385
+H	5.759	4.675	4.615
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 5
+O	5	5	5
+H	5.759	5.387	5.323
+H	5.759	4.613	4.677
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 6
+O	5	5	5
+H	5.759	5.437	5.251
+H	5.759	4.563	4.749
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 7
+O	5	5	5
+H	5.759	5.474	5.171
+H	5.759	4.526	4.829
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 8
+O	5	5	5
+H	5.759	5.496	5.086
+H	5.759	4.504	4.914
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 9
+O	5	5	5
+H	5.759	5.503	4.999
+H	5.759	4.497	5.001
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 10
+O	5	5	5
+H	5.759	5.495	4.912
+H	5.759	4.505	5.088
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 11
+O	5	5	5
+H	5.759	5.472	4.827
+H	5.759	4.528	5.173
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 12
+O	5	5	5
+H	5.759	5.435	4.748
+H	5.759	4.565	5.252
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 13
+O	5	5	5
+H	5.759	5.385	4.676
+H	5.759	4.615	5.324
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 14
+O	5	5	5
+H	5.759	5.323	4.614
+H	5.759	4.677	5.386
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 15
+O	5	5	5
+H	5.759	5.251	4.564
+H	5.759	4.749	5.436
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 16
+O	5	5	5
+H	5.759	5.171	4.527
+H	5.759	4.829	5.473
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 17
+O	5	5	5
+H	5.759	5.086	4.504
+H	5.759	4.914	5.496
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 18
+O	5	5	5
+H	5.759	4.999	4.497
+H	5.759	5.001	5.503
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 19
+O	5	5	5
+H	5.759	4.912	4.505
+H	5.759	5.088	5.495
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 20
+O	5	5	5
+H	5.759	4.827	4.528
+H	5.759	5.173	5.472
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 21
+O	5	5	5
+H	5.759	4.748	4.565
+H	5.759	5.252	5.435
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 22
+O	5	5	5
+H	5.759	4.676	4.615
+H	5.759	5.324	5.385
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 23
+O	5	5	5
+H	5.759	4.614	4.677
+H	5.759	5.386	5.323
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 24
+O	5	5	5
+H	5.759	4.564	4.749
+H	5.759	5.436	5.251
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 25
+O	5	5	5
+H	5.759	4.527	4.829
+H	5.759	5.473	5.171
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 26
+O	5	5	5
+H	5.759	4.504	4.914
+H	5.759	5.496	5.086
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 27
+O	5	5	5
+H	5.759	4.497	5.001
+H	5.759	5.503	4.999
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 28
+O	5	5	5
+H	5.759	4.505	5.088
+H	5.759	5.495	4.912
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 29
+O	5	5	5
+H	5.759	4.528	5.173
+H	5.759	5.472	4.827
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 30
+O	5	5	5
+H	5.759	4.565	5.252
+H	5.759	5.435	4.748
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 31
+O	5	5	5
+H	5.759	4.615	5.324
+H	5.759	5.385	4.676
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 32
+O	5	5	5
+H	5.759	4.677	5.386
+H	5.759	5.323	4.614
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 33
+O	5	5	5
+H	5.759	4.749	5.436
+H	5.759	5.251	4.564
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 34
+O	5	5	5
+H	5.759	4.829	5.473
+H	5.759	5.171	4.527
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:25 2012, time step 35
+O	5	5	5
+H	5.759	4.914	5.496
+H	5.759	5.086	4.504
Index: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb
===================================================================
--- tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb	(revision 4b8630316b58cd0e54f594244af59c4f9560b633)
+++ tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb	(revision a8ae6d754f74e46c5174e011c8f6af0cfe94f719)
@@ -1,288 +1,288 @@
-REMARK created by molecuilder on Sat Feb 12 16:48:42 2011
-ATOM      1 O01 0wat 01          0.000   0.000   0.000  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.759   0.000   0.504  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.759   0.000  -0.504  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:37 2011, time step 1
-ATOM      1 O01 0wat 01          0.005   0.000  -0.029  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.546   0.000   0.704  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.890   0.000  -0.243  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 2
-ATOM      1 O01 0wat 01          0.011   0.000  -0.042  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.417   0.000   0.773  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.920   0.000  -0.099  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 3
-ATOM      1 O01 0wat 01          0.019   0.000  -0.054  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.278   0.000   0.819  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.925   0.000   0.048  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:38 2011, time step 4
-ATOM      1 O01 0wat 01          0.029   0.000  -0.064  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.133   0.000   0.840  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.904   0.000   0.193  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 5
-ATOM      1 O01 0wat 01          0.041   0.000  -0.073  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.013   0.000   0.836  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.858   0.000   0.333  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:39 2011, time step 6
-ATOM      1 O01 0wat 01          0.054   0.000  -0.079  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.157   0.000   0.807  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.789   0.000   0.462  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 7
-ATOM      1 O01 0wat 01          0.068   0.000  -0.083  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.293   0.000   0.753  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.698   0.000   0.578  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:40 2011, time step 8
-ATOM      1 O01 0wat 01          0.083   0.000  -0.084  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.418   0.000   0.676  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.588   0.000   0.676  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 9
-ATOM      1 O01 0wat 01          0.098   0.000  -0.083  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.528   0.000   0.579  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.463   0.000   0.753  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 10
-ATOM      1 O01 0wat 01          0.112   0.000  -0.079  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.619   0.000   0.464  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.327   0.000   0.807  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:41 2011, time step 11
-ATOM      1 O01 0wat 01          0.125   0.000  -0.073  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.689   0.000   0.335  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.183   0.000   0.837  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 12
-ATOM      1 O01 0wat 01          0.137   0.000  -0.065  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.735   0.000   0.196  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.036   0.000   0.842  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:42 2011, time step 13
-ATOM      1 O01 0wat 01          0.148   0.000  -0.055  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.757   0.000   0.051  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.109   0.000   0.821  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 14
-ATOM      1 O01 0wat 01          0.157   0.000  -0.043  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.753   0.000  -0.096  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.249   0.000   0.775  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 15
-ATOM      1 O01 0wat 01          0.163   0.000  -0.030  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.724   0.000  -0.240  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.379   0.000   0.706  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:43 2011, time step 16
-ATOM      1 O01 0wat 01          0.167   0.000  -0.016  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.670   0.000  -0.377  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.495   0.000   0.615  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 17
-ATOM      1 O01 0wat 01          0.168   0.000  -0.001  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.593   0.000  -0.502  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.593   0.000   0.505  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:44 2011, time step 18
-ATOM      1 O01 0wat 01          0.167   0.000   0.014  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.496   0.000  -0.612  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.671   0.000   0.380  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 19
-ATOM      1 O01 0wat 01          0.163   0.000   0.028  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.381   0.000  -0.703  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.726   0.000   0.243  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 20
-ATOM      1 O01 0wat 01          0.157   0.000   0.041  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.252   0.000  -0.773  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.756   0.000   0.099  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:45 2011, time step 21
-ATOM      1 O01 0wat 01          0.149   0.000   0.053  0.00  0.00           O 0
-ATOM      2 H01 0wat 01         -0.113   0.000  -0.819  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.761   0.000  -0.048  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 22
-ATOM      1 O01 0wat 01          0.139   0.000   0.064  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.032   0.000  -0.841  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.740   0.000  -0.194  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:46 2011, time step 23
-ATOM      1 O01 0wat 01          0.127   0.000   0.073  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.179   0.000  -0.837  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.694   0.000  -0.334  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 24
-ATOM      1 O01 0wat 01          0.114   0.000   0.079  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.323   0.000  -0.808  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.624   0.000  -0.464  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 25
-ATOM      1 O01 0wat 01          0.100   0.000   0.083  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.460   0.000  -0.754  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.533   0.000  -0.580  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:47 2011, time step 26
-ATOM      1 O01 0wat 01          0.085   0.000   0.084  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.585   0.000  -0.677  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.423   0.000  -0.678  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 27
-ATOM      1 O01 0wat 01          0.070   0.000   0.083  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.695   0.000  -0.580  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.298   0.000  -0.756  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:48 2011, time step 28
-ATOM      1 O01 0wat 01          0.056   0.000   0.079  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.786   0.000  -0.465  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.161   0.000  -0.811  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 29
-ATOM      1 O01 0wat 01          0.043   0.000   0.073  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.856   0.000  -0.336  0.00  0.00           H 0
-ATOM      3 H02 0wat 01         -0.017   0.000  -0.841  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 30
-ATOM      1 O01 0wat 01          0.031   0.000   0.065  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.902   0.000  -0.197  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.130   0.000  -0.846  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:49 2011, time step 31
-ATOM      1 O01 0wat 01          0.020   0.000   0.055  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.924   0.000  -0.052  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.276   0.000  -0.825  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 32
-ATOM      1 O01 0wat 01          0.011   0.000   0.043  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.920   0.000   0.094  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.416   0.000  -0.779  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:50 2011, time step 33
-ATOM      1 O01 0wat 01          0.005   0.000   0.030  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.891   0.000   0.238  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.546   0.000  -0.710  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 34
-ATOM      1 O01 0wat 01          0.001   0.000   0.016  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.837   0.000   0.374  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.662   0.000  -0.619  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
-REMARK created by molecuilder on Wed Feb 16 09:12:51 2011, time step 35
-ATOM      1 O01 0wat 01         -0.000   0.000   0.001  0.00  0.00           O 0
-ATOM      2 H01 0wat 01          0.761   0.000   0.499  0.00  0.00           H 0
-ATOM      3 H02 0wat 01          0.761   0.000  -0.509  0.00  0.00           H 0
-CONECT    1    2    3
-CONECT    2    1
-CONECT    3    1
-END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 0
+ATOM      1 O01 0wat 01          5.000   5.000   5.000  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.000   5.504  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.000   4.496  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 1
+ATOM      1 O01 0wat 01          5.005   5.000   4.971  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.546   5.000   5.704  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.890   5.000   4.757  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 2
+ATOM      1 O01 0wat 01          5.011   5.000   4.958  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.417   5.000   5.773  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.920   5.000   4.901  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 3
+ATOM      1 O01 0wat 01          5.019   5.000   4.946  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.278   5.000   5.819  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.925   5.000   5.048  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 4
+ATOM      1 O01 0wat 01          5.029   5.000   4.936  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.133   5.000   5.840  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.904   5.000   5.193  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 5
+ATOM      1 O01 0wat 01          5.041   5.000   4.927  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.987   5.000   5.836  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.858   5.000   5.333  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 6
+ATOM      1 O01 0wat 01          5.054   5.000   4.921  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.843   5.000   5.807  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.789   5.000   5.462  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 7
+ATOM      1 O01 0wat 01          5.068   5.000   4.917  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.707   5.000   5.753  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.698   5.000   5.578  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 8
+ATOM      1 O01 0wat 01          5.083   5.000   4.916  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.582   5.000   5.676  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.588   5.000   5.676  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 9
+ATOM      1 O01 0wat 01          5.098   5.000   4.917  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.472   5.000   5.579  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.463   5.000   5.753  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 10
+ATOM      1 O01 0wat 01          5.112   5.000   4.921  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.381   5.000   5.464  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.327   5.000   5.807  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 11
+ATOM      1 O01 0wat 01          5.125   5.000   4.927  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.311   5.000   5.335  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.183   5.000   5.837  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 12
+ATOM      1 O01 0wat 01          5.137   5.000   4.935  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.265   5.000   5.196  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.036   5.000   5.842  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 13
+ATOM      1 O01 0wat 01          5.148   5.000   4.945  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.243   5.000   5.051  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.891   5.000   5.821  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 14
+ATOM      1 O01 0wat 01          5.157   5.000   4.957  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.247   5.000   4.904  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.751   5.000   5.775  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 15
+ATOM      1 O01 0wat 01          5.163   5.000   4.970  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.276   5.000   4.760  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.621   5.000   5.706  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 16
+ATOM      1 O01 0wat 01          5.167   5.000   4.984  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.330   5.000   4.623  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.505   5.000   5.615  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 17
+ATOM      1 O01 0wat 01          5.168   5.000   4.999  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.407   5.000   4.498  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.407   5.000   5.505  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 18
+ATOM      1 O01 0wat 01          5.167   5.000   5.014  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.504   5.000   4.388  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.329   5.000   5.380  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 19
+ATOM      1 O01 0wat 01          5.163   5.000   5.028  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.619   5.000   4.297  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.274   5.000   5.243  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 20
+ATOM      1 O01 0wat 01          5.157   5.000   5.041  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.748   5.000   4.227  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.244   5.000   5.099  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 21
+ATOM      1 O01 0wat 01          5.149   5.000   5.053  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          4.887   5.000   4.181  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.239   5.000   4.952  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 22
+ATOM      1 O01 0wat 01          5.139   5.000   5.064  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.032   5.000   4.159  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.260   5.000   4.806  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 23
+ATOM      1 O01 0wat 01          5.127   5.000   5.073  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.179   5.000   4.163  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.306   5.000   4.666  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 24
+ATOM      1 O01 0wat 01          5.114   5.000   5.079  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.323   5.000   4.192  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.376   5.000   4.536  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 25
+ATOM      1 O01 0wat 01          5.100   5.000   5.083  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.460   5.000   4.246  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.467   5.000   4.420  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 26
+ATOM      1 O01 0wat 01          5.085   5.000   5.084  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.585   5.000   4.323  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.577   5.000   4.322  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 27
+ATOM      1 O01 0wat 01          5.070   5.000   5.083  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.695   5.000   4.420  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.702   5.000   4.244  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 28
+ATOM      1 O01 0wat 01          5.056   5.000   5.079  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.786   5.000   4.535  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.839   5.000   4.189  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 29
+ATOM      1 O01 0wat 01          5.043   5.000   5.073  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.856   5.000   4.664  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          4.983   5.000   4.159  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 30
+ATOM      1 O01 0wat 01          5.031   5.000   5.065  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.902   5.000   4.803  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.130   5.000   4.154  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 31
+ATOM      1 O01 0wat 01          5.020   5.000   5.055  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.924   5.000   4.948  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.276   5.000   4.175  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 32
+ATOM      1 O01 0wat 01          5.011   5.000   5.043  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.920   5.000   5.094  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.416   5.000   4.221  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 33
+ATOM      1 O01 0wat 01          5.005   5.000   5.030  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.891   5.000   5.238  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.546   5.000   4.290  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 34
+ATOM      1 O01 0wat 01          5.001   5.000   5.016  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.837   5.000   5.374  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.662   5.000   4.381  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
+REMARK created by molecuilder on Mon Jan  9 18:20:58 2012, time step 35
+ATOM      1 O01 0wat 01          5.000   5.000   5.001  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.761   5.000   5.499  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.761   5.000   4.491  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
Index: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz
===================================================================
--- tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz	(revision 4b8630316b58cd0e54f594244af59c4f9560b633)
+++ tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz	(revision a8ae6d754f74e46c5174e011c8f6af0cfe94f719)
@@ -1,215 +1,215 @@
 3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 0
-O	0	0	0
-H	0.759	0	0.504
-H	0.759	0	-0.504
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 1
-O	0.005	0	-0.029
-H	0.546	0	0.704
-H	0.89	0	-0.243
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 2
-O	0.011	0	-0.042
-H	0.417	0	0.773
-H	0.92	0	-0.099
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 3
-O	0.019	0	-0.054
-H	0.278	0	0.819
-H	0.925	0	0.048
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 4
-O	0.029	0	-0.064
-H	0.133	0	0.84
-H	0.904	0	0.193
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 5
-O	0.041	0	-0.073
-H	-0.013	0	0.836
-H	0.858	0	0.333
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 6
-O	0.054	0	-0.079
-H	-0.157	0	0.807
-H	0.789	0	0.462
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 7
-O	0.068	0	-0.083
-H	-0.293	0	0.753
-H	0.698	0	0.578
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 8
-O	0.083	0	-0.084
-H	-0.418	0	0.676
-H	0.588	0	0.676
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 9
-O	0.098	0	-0.083
-H	-0.528	0	0.579
-H	0.463	0	0.753
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 10
-O	0.112	0	-0.079
-H	-0.619	0	0.464
-H	0.327	0	0.807
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 11
-O	0.125	0	-0.073
-H	-0.689	0	0.335
-H	0.183	0	0.837
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 12
-O	0.137	0	-0.065
-H	-0.735	0	0.196
-H	0.036	0	0.842
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 13
-O	0.148	0	-0.055
-H	-0.757	0	0.051
-H	-0.109	0	0.821
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 14
-O	0.157	0	-0.043
-H	-0.753	0	-0.096
-H	-0.249	0	0.775
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 15
-O	0.163	0	-0.03
-H	-0.724	0	-0.24
-H	-0.379	0	0.706
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 16
-O	0.167	0	-0.016
-H	-0.67	0	-0.377
-H	-0.495	0	0.615
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 17
-O	0.168	0	-0.001
-H	-0.593	0	-0.502
-H	-0.593	0	0.505
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 18
-O	0.167	0	0.014
-H	-0.496	0	-0.612
-H	-0.671	0	0.38
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 19
-O	0.163	0	0.028
-H	-0.381	0	-0.703
-H	-0.726	0	0.243
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 20
-O	0.157	0	0.041
-H	-0.252	0	-0.773
-H	-0.756	0	0.099
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 21
-O	0.149	0	0.053
-H	-0.113	0	-0.819
-H	-0.761	0	-0.048
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 22
-O	0.139	0	0.064
-H	0.032	0	-0.841
-H	-0.74	0	-0.194
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 23
-O	0.127	0	0.073
-H	0.179	0	-0.837
-H	-0.694	0	-0.334
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 24
-O	0.114	0	0.079
-H	0.323	0	-0.808
-H	-0.624	0	-0.464
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 25
-O	0.1	0	0.083
-H	0.46	0	-0.754
-H	-0.533	0	-0.58
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 26
-O	0.085	0	0.084
-H	0.585	0	-0.677
-H	-0.423	0	-0.678
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 27
-O	0.07	0	0.083
-H	0.695	0	-0.58
-H	-0.298	0	-0.756
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 28
-O	0.056	0	0.079
-H	0.786	0	-0.465
-H	-0.161	0	-0.811
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 29
-O	0.043	0	0.073
-H	0.856	0	-0.336
-H	-0.017	0	-0.841
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 30
-O	0.031	0	0.065
-H	0.902	0	-0.197
-H	0.13	0	-0.846
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 31
-O	0.02	0	0.055
-H	0.924	0	-0.052
-H	0.276	0	-0.825
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 32
-O	0.011	0	0.043
-H	0.92	0	0.094
-H	0.416	0	-0.779
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 33
-O	0.005	0	0.03
-H	0.891	0	0.238
-H	0.546	0	-0.71
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 34
-O	0.001	0	0.016
-H	0.837	0	0.374
-H	0.662	0	-0.619
-
-3
-	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 35
-O	-0	0	0.001
-H	0.761	0	0.499
-H	0.761	0	-0.509
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 0
+O	5	5	5
+H	5.759	5	5.504
+H	5.759	5	4.496
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 1
+O	5.005	5	4.971
+H	5.546	5	5.704
+H	5.89	5	4.757
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 2
+O	5.011	5	4.958
+H	5.417	5	5.773
+H	5.92	5	4.901
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 3
+O	5.019	5	4.946
+H	5.278	5	5.819
+H	5.925	5	5.048
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 4
+O	5.029	5	4.936
+H	5.133	5	5.84
+H	5.904	5	5.193
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 5
+O	5.041	5	4.927
+H	4.987	5	5.836
+H	5.858	5	5.333
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 6
+O	5.054	5	4.921
+H	4.843	5	5.807
+H	5.789	5	5.462
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 7
+O	5.068	5	4.917
+H	4.707	5	5.753
+H	5.698	5	5.578
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 8
+O	5.083	5	4.916
+H	4.582	5	5.676
+H	5.588	5	5.676
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 9
+O	5.098	5	4.917
+H	4.472	5	5.579
+H	5.463	5	5.753
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 10
+O	5.112	5	4.921
+H	4.381	5	5.464
+H	5.327	5	5.807
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 11
+O	5.125	5	4.927
+H	4.311	5	5.335
+H	5.183	5	5.837
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 12
+O	5.137	5	4.935
+H	4.265	5	5.196
+H	5.036	5	5.842
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 13
+O	5.148	5	4.945
+H	4.243	5	5.051
+H	4.891	5	5.821
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 14
+O	5.157	5	4.957
+H	4.247	5	4.904
+H	4.751	5	5.775
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 15
+O	5.163	5	4.97
+H	4.276	5	4.76
+H	4.621	5	5.706
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 16
+O	5.167	5	4.984
+H	4.33	5	4.623
+H	4.505	5	5.615
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 17
+O	5.168	5	4.999
+H	4.407	5	4.498
+H	4.407	5	5.505
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 18
+O	5.167	5	5.014
+H	4.504	5	4.388
+H	4.329	5	5.38
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 19
+O	5.163	5	5.028
+H	4.619	5	4.297
+H	4.274	5	5.243
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 20
+O	5.157	5	5.041
+H	4.748	5	4.227
+H	4.244	5	5.099
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 21
+O	5.149	5	5.053
+H	4.887	5	4.181
+H	4.239	5	4.952
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 22
+O	5.139	5	5.064
+H	5.032	5	4.159
+H	4.26	5	4.806
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 23
+O	5.127	5	5.073
+H	5.179	5	4.163
+H	4.306	5	4.666
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 24
+O	5.114	5	5.079
+H	5.323	5	4.192
+H	4.376	5	4.536
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 25
+O	5.1	5	5.083
+H	5.46	5	4.246
+H	4.467	5	4.42
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 26
+O	5.085	5	5.084
+H	5.585	5	4.323
+H	4.577	5	4.322
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 27
+O	5.07	5	5.083
+H	5.695	5	4.42
+H	4.702	5	4.244
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 28
+O	5.056	5	5.079
+H	5.786	5	4.535
+H	4.839	5	4.189
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 29
+O	5.043	5	5.073
+H	5.856	5	4.664
+H	4.983	5	4.159
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 30
+O	5.031	5	5.065
+H	5.902	5	4.803
+H	5.13	5	4.154
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 31
+O	5.02	5	5.055
+H	5.924	5	4.948
+H	5.276	5	4.175
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 32
+O	5.011	5	5.043
+H	5.92	5	5.094
+H	5.416	5	4.221
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 33
+O	5.005	5	5.03
+H	5.891	5	5.238
+H	5.546	5	4.29
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 34
+O	5.001	5	5.016
+H	5.837	5	5.374
+H	5.662	5	4.381
+
+3
+	Created by molecuilder on Mon Jan  9 18:21:30 2012, time step 35
+O	5	5	5.001
+H	5.761	5	5.499
+H	5.761	5	4.491
