Index: tests/regression/Simple_configuration/2/post/test.conf.in
===================================================================
--- tests/regression/Simple_configuration/2/post/test.conf.in	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,24 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<MBPT2>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-		reference<CLHF>: (
-			basis = $:basis
-			molecule = $:molecule
-		)
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-		H [ 0	0	0 ]
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: tests/regression/Simple_configuration/2/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/2/post/test.conf.xyz	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Tue Oct  6 18:34:23 2009
-H	10	10	10
Index: tests/regression/Simple_configuration/2/post/test.in
===================================================================
--- tests/regression/Simple_configuration/2/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/2/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,24 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+		H [ 0	0	0 ]
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Simple_configuration/2/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/2/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/2/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Tue Oct  6 18:34:23 2009
+H	10	10	10
Index: tests/regression/Simple_configuration/3/post/test.conf.in
===================================================================
--- tests/regression/Simple_configuration/3/post/test.conf.in	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,24 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<MBPT2>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-		reference<CLHF>: (
-			basis = $:basis
-			molecule = $:molecule
-		)
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-		H [ 0	0	0 ]
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: tests/regression/Simple_configuration/3/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/3/post/test.conf.xyz	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Tue Oct  6 18:34:23 2009
-H	10	10	10
Index: tests/regression/Simple_configuration/3/post/test.in
===================================================================
--- tests/regression/Simple_configuration/3/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/3/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,24 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+		H [ 0	0	0 ]
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Simple_configuration/3/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/3/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/3/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Tue Oct  6 18:34:23 2009
+H	10	10	10
Index: tests/regression/Simple_configuration/3/post/test2.conf
===================================================================
--- tests/regression/Simple_configuration/3/post/test2.conf	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/3/post/test2.conf	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,72 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	0.000000000	0.000000000	-1.000000000	0 # molecule nr 0
Index: tests/regression/Simple_configuration/3/post/test2.in
===================================================================
--- tests/regression/Simple_configuration/3/post/test2.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/3/post/test2.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,24 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+		H [ 0	0	0 ]
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Simple_configuration/3/post/test2.xyz
===================================================================
--- tests/regression/Simple_configuration/3/post/test2.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/3/post/test2.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Tue Oct  6 18:34:23 2009
+H	0	0	-1
Index: tests/regression/Simple_configuration/4/post/test.conf
===================================================================
--- tests/regression/Simple_configuration/4/post/test.conf	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,72 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	2	# check every ..th steps
-MaxMinGapStopStep	1	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	2	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	2	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	2	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	2	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	1	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-Ion_Type1	1	6	1.0	3	3	12.01100000000	Carbon	C
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: tests/regression/Simple_configuration/4/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/4/post/test.conf.xyz	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Tue Oct  6 18:31:23 2009
-C	10	10	10
Index: tests/regression/Simple_configuration/4/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/4/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/4/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on
+C	10	10	10
Index: tests/regression/Simple_configuration/4/pre/test.conf
===================================================================
--- tests/regression/Simple_configuration/4/pre/test.conf	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,72 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	0	# check every ..th steps
-MaxMinGapStopStep	0	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	0	# check every ..th steps
-InitMaxMinGapStopStep	0	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	1	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: tests/regression/Simple_configuration/4/pre/test.xyz
===================================================================
--- tests/regression/Simple_configuration/4/pre/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/4/pre/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on
+H	10	10	10
Index: tests/regression/Simple_configuration/5/post/test.conf.in
===================================================================
--- tests/regression/Simple_configuration/5/post/test.conf.in	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,23 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<MBPT2>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-		reference<CLHF>: (
-			basis = $:basis
-			molecule = $:molecule
-		)
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: tests/regression/Simple_configuration/5/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/5/post/test.conf.xyz	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder on Tue Oct  6 19:18:13 2009
Index: tests/regression/Simple_configuration/5/post/test.in
===================================================================
--- tests/regression/Simple_configuration/5/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/5/post/test.in	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,23 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Simple_configuration/5/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/5/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/5/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder on Tue Oct  6 19:18:13 2009
Index: tests/regression/Simple_configuration/8/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/8/post/test.conf.xyz	(revision 35b6985cb4b968c855916ec0ced6e74b690ac7b1)
+++ 	(revision )
@@ -1,146 +1,0 @@
-144
-	Created by molecuilder on Mon May 31 18:50:20 2010
-H	9.78209	2.64589	2.64589
-H	9.78209	2.64589	4.42589
-H	10.672	3.90454	3.53589
-H	8.53279	4.78789	2.64589
-H	8.53279	4.78789	4.42589
-H	6.39363	3.90454	3.53589
-H	7.28359	2.64589	2.64589
-H	7.28359	2.64589	4.42589
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-H	0.758602	2.85714	5.71429
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-H	3.61574	0	1.00857
-H	3.61574	0	0
-H	3.61574	0	3.86571
-H	3.61574	0	2.85714
-H	3.61574	0	6.72285
-H	3.61574	0	5.71429
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	0
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	2.85714
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	5.71429
-H	3.61574	2.85714	8.57143
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	0
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	2.85714
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	5.71429
-H	3.61574	5.71429	8.57143
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	2.85714
-H	3.61574	8.57143	5.71429
-H	6.47289	0	1.00857
-H	6.47289	0	0
-H	6.47289	0	3.86571
-H	6.47289	0	2.85714
-H	6.47289	0	6.72285
-H	6.47289	0	5.71429
-H	6.47289	0	9.58
-H	6.47289	0	8.57143
-H	6.47289	2.85714	0
-H	6.47289	2.85714	6.72285
-H	6.47289	2.85714	9.58
-H	6.47289	2.85714	8.57143
-H	6.47289	5.71429	1.00857
-H	6.47289	5.71429	0
-H	6.47289	5.71429	6.72285
-H	6.47289	5.71429	5.71429
-H	6.47289	5.71429	9.58
-H	6.47289	5.71429	8.57143
-H	6.47289	8.57143	1.00857
-H	6.47289	8.57143	0
-H	6.47289	8.57143	3.86571
-H	6.47289	8.57143	2.85714
-H	6.47289	8.57143	6.72285
-H	6.47289	8.57143	5.71429
-H	9.33003	0	1.00857
-H	9.33003	0	0
-H	9.33003	0	3.86571
-H	9.33003	0	2.85714
-H	9.33003	0	6.72285
-H	9.33003	0	5.71429
-H	9.33003	0	8.57143
-H	9.33003	2.85714	0
-H	9.33003	2.85714	6.72285
-H	9.33003	2.85714	9.58
-H	9.33003	2.85714	8.57143
-H	9.33003	5.71429	0
-H	9.33003	5.71429	6.72285
-H	9.33003	5.71429	9.58
-H	9.33003	5.71429	8.57143
-H	9.33003	8.57143	1.00857
-H	9.33003	8.57143	0
-H	9.33003	8.57143	3.86571
-H	9.33003	8.57143	2.85714
-H	9.33003	8.57143	6.72285
-H	9.33003	8.57143	5.71429
-H	12.1872	0	1.00857
-H	12.1872	0	0
-H	12.1872	0	3.86571
-H	12.1872	0	2.85714
-H	12.1872	0	6.72285
-H	12.1872	0	5.71429
-H	12.1872	2.85714	1.00857
-H	12.1872	2.85714	0
-H	12.1872	2.85714	6.72285
-H	12.1872	2.85714	5.71429
-H	12.1872	5.71429	1.00857
-H	12.1872	5.71429	0
-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	2.85714
-H	12.1872	5.71429	6.72285
-H	12.1872	5.71429	5.71429
-C	9.78209	3.27519	3.53589
-C	8.53279	4.15859	3.53589
-C	7.28359	3.27519	3.53589
-O	2.85714	0	0.504284
-O	2.85714	0	3.36143
-O	2.85714	0	6.21857
-O	2.85714	2.85714	0.504284
-O	2.85714	2.85714	3.36143
-O	2.85714	2.85714	6.21857
-O	2.85714	5.71429	0.504284
-O	2.85714	5.71429	3.36143
-O	2.85714	5.71429	6.21857
-O	2.85714	8.57143	3.36143
-O	5.71429	0	0.504284
-O	5.71429	0	3.36143
-O	5.71429	0	6.21857
-O	5.71429	0	9.07571
-O	5.71429	2.85714	0.504284
-O	5.71429	2.85714	6.21857
-O	5.71429	2.85714	9.07571
-O	5.71429	5.71429	0.504284
-O	5.71429	5.71429	6.21857
-O	5.71429	5.71429	9.07571
-O	5.71429	8.57143	0.504284
-O	5.71429	8.57143	3.36143
-O	5.71429	8.57143	6.21857
-O	8.57143	0	0.504284
-O	8.57143	0	3.36143
-O	8.57143	0	6.21857
-O	8.57143	0	9.07571
-O	8.57143	2.85714	0.504284
-O	8.57143	2.85714	9.07571
-O	8.57143	5.71429	0.504284
-O	8.57143	5.71429	9.07571
-O	8.57143	8.57143	0.504284
-O	8.57143	8.57143	3.36143
-O	8.57143	8.57143	6.21857
-O	11.4286	0	0.504284
-O	11.4286	0	3.36143
-O	11.4286	0	6.21857
-O	11.4286	2.85714	0.504284
-O	11.4286	2.85714	6.21857
-O	11.4286	2.85714	9.07571
-O	11.4286	5.71429	0.504284
-O	11.4286	5.71429	6.21857
-O	11.4286	8.57143	3.36143
Index: tests/regression/Simple_configuration/8/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/8/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/8/post/test.xyz	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,146 @@
+144
+	Created by molecuilder on Mon May 31 18:50:20 2010
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	6.39363	3.90454	3.53589
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	5.71429
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+H	3.61574	0	1.00857
+H	3.61574	0	0
+H	3.61574	0	3.86571
+H	3.61574	0	2.85714
+H	3.61574	0	6.72285
+H	3.61574	0	5.71429
+H	3.61574	2.85714	1.00857
+H	3.61574	2.85714	0
+H	3.61574	2.85714	3.86571
+H	3.61574	2.85714	2.85714
+H	3.61574	2.85714	6.72285
+H	3.61574	2.85714	5.71429
+H	3.61574	2.85714	8.57143
+H	3.61574	5.71429	1.00857
+H	3.61574	5.71429	0
+H	3.61574	5.71429	3.86571
+H	3.61574	5.71429	2.85714
+H	3.61574	5.71429	6.72285
+H	3.61574	5.71429	5.71429
+H	3.61574	5.71429	8.57143
+H	3.61574	8.57143	1.00857
+H	3.61574	8.57143	3.86571
+H	3.61574	8.57143	2.85714
+H	3.61574	8.57143	5.71429
+H	6.47289	0	1.00857
+H	6.47289	0	0
+H	6.47289	0	3.86571
+H	6.47289	0	2.85714
+H	6.47289	0	6.72285
+H	6.47289	0	5.71429
+H	6.47289	0	9.58
+H	6.47289	0	8.57143
+H	6.47289	2.85714	0
+H	6.47289	2.85714	6.72285
+H	6.47289	2.85714	9.58
+H	6.47289	2.85714	8.57143
+H	6.47289	5.71429	1.00857
+H	6.47289	5.71429	0
+H	6.47289	5.71429	6.72285
+H	6.47289	5.71429	5.71429
+H	6.47289	5.71429	9.58
+H	6.47289	5.71429	8.57143
+H	6.47289	8.57143	1.00857
+H	6.47289	8.57143	0
+H	6.47289	8.57143	3.86571
+H	6.47289	8.57143	2.85714
+H	6.47289	8.57143	6.72285
+H	6.47289	8.57143	5.71429
+H	9.33003	0	1.00857
+H	9.33003	0	0
+H	9.33003	0	3.86571
+H	9.33003	0	2.85714
+H	9.33003	0	6.72285
+H	9.33003	0	5.71429
+H	9.33003	0	8.57143
+H	9.33003	2.85714	0
+H	9.33003	2.85714	6.72285
+H	9.33003	2.85714	9.58
+H	9.33003	2.85714	8.57143
+H	9.33003	5.71429	0
+H	9.33003	5.71429	6.72285
+H	9.33003	5.71429	9.58
+H	9.33003	5.71429	8.57143
+H	9.33003	8.57143	1.00857
+H	9.33003	8.57143	0
+H	9.33003	8.57143	3.86571
+H	9.33003	8.57143	2.85714
+H	9.33003	8.57143	6.72285
+H	9.33003	8.57143	5.71429
+H	12.1872	0	1.00857
+H	12.1872	0	0
+H	12.1872	0	3.86571
+H	12.1872	0	2.85714
+H	12.1872	0	6.72285
+H	12.1872	0	5.71429
+H	12.1872	2.85714	1.00857
+H	12.1872	2.85714	0
+H	12.1872	2.85714	6.72285
+H	12.1872	2.85714	5.71429
+H	12.1872	5.71429	1.00857
+H	12.1872	5.71429	0
+H	12.1872	5.71429	3.86571
+H	12.1872	5.71429	2.85714
+H	12.1872	5.71429	6.72285
+H	12.1872	5.71429	5.71429
+C	9.78209	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	7.28359	3.27519	3.53589
+O	2.85714	0	0.504284
+O	2.85714	0	3.36143
+O	2.85714	0	6.21857
+O	2.85714	2.85714	0.504284
+O	2.85714	2.85714	3.36143
+O	2.85714	2.85714	6.21857
+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	3.36143
+O	2.85714	5.71429	6.21857
+O	2.85714	8.57143	3.36143
+O	5.71429	0	0.504284
+O	5.71429	0	3.36143
+O	5.71429	0	6.21857
+O	5.71429	0	9.07571
+O	5.71429	2.85714	0.504284
+O	5.71429	2.85714	6.21857
+O	5.71429	2.85714	9.07571
+O	5.71429	5.71429	0.504284
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	8.57143	0	0.504284
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
+O	11.4286	0	0.504284
+O	11.4286	0	3.36143
+O	11.4286	0	6.21857
+O	11.4286	2.85714	0.504284
+O	11.4286	2.85714	6.21857
+O	11.4286	2.85714	9.07571
+O	11.4286	5.71429	0.504284
+O	11.4286	5.71429	6.21857
+O	11.4286	8.57143	3.36143
Index: tests/regression/Simple_configuration/8/post/test.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test.xyz-sorted	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
+++ tests/regression/Simple_configuration/8/post/test.xyz-sorted	(revision 86cff86835bac81d60b4a25d08f3dacca7c0768c)
@@ -0,0 +1,145 @@
+C	7.28359	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	9.78209	3.27519	3.53589
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	5.71429
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	3.86571
+H	10.672	3.90454	3.53589
+H	12.1872	0	0
+H	12.1872	0	1.00857
+H	12.1872	0	2.85714
+H	12.1872	0	3.86571
+H	12.1872	0	5.71429
+H	12.1872	0	6.72285
+H	12.1872	2.85714	0
+H	12.1872	2.85714	1.00857
+H	12.1872	2.85714	5.71429
+H	12.1872	2.85714	6.72285
+H	12.1872	5.71429	0
+H	12.1872	5.71429	1.00857
+H	12.1872	5.71429	2.85714
+H	12.1872	5.71429	3.86571
+H	12.1872	5.71429	5.71429
+H	12.1872	5.71429	6.72285
+H	3.61574	0	0
+H	3.61574	0	1.00857
+H	3.61574	0	2.85714
+H	3.61574	0	3.86571
+H	3.61574	0	5.71429
+H	3.61574	0	6.72285
+H	3.61574	2.85714	0
+H	3.61574	2.85714	1.00857
+H	3.61574	2.85714	2.85714
+H	3.61574	2.85714	3.86571
+H	3.61574	2.85714	5.71429
+H	3.61574	2.85714	6.72285
+H	3.61574	2.85714	8.57143
+H	3.61574	5.71429	0
+H	3.61574	5.71429	1.00857
+H	3.61574	5.71429	2.85714
+H	3.61574	5.71429	3.86571
+H	3.61574	5.71429	5.71429
+H	3.61574	5.71429	6.72285
+H	3.61574	5.71429	8.57143
+H	3.61574	8.57143	1.00857
+H	3.61574	8.57143	2.85714
+H	3.61574	8.57143	3.86571
+H	3.61574	8.57143	5.71429
+H	6.39363	3.90454	3.53589
+H	6.47289	0	0
+H	6.47289	0	1.00857
+H	6.47289	0	2.85714
+H	6.47289	0	3.86571
+H	6.47289	0	5.71429
+H	6.47289	0	6.72285
+H	6.47289	0	8.57143
+H	6.47289	0	9.58
+H	6.47289	2.85714	0
+H	6.47289	2.85714	6.72285
+H	6.47289	2.85714	8.57143
+H	6.47289	2.85714	9.58
+H	6.47289	5.71429	0
+H	6.47289	5.71429	1.00857
+H	6.47289	5.71429	5.71429
+H	6.47289	5.71429	6.72285
+H	6.47289	5.71429	8.57143
+H	6.47289	5.71429	9.58
+H	6.47289	8.57143	0
+H	6.47289	8.57143	1.00857
+H	6.47289	8.57143	2.85714
+H	6.47289	8.57143	3.86571
+H	6.47289	8.57143	5.71429
+H	6.47289	8.57143	6.72285
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	9.33003	0	0
+H	9.33003	0	1.00857
+H	9.33003	0	2.85714
+H	9.33003	0	3.86571
+H	9.33003	0	5.71429
+H	9.33003	0	6.72285
+H	9.33003	0	8.57143
+H	9.33003	2.85714	0
+H	9.33003	2.85714	6.72285
+H	9.33003	2.85714	8.57143
+H	9.33003	2.85714	9.58
+H	9.33003	5.71429	0
+H	9.33003	5.71429	6.72285
+H	9.33003	5.71429	8.57143
+H	9.33003	5.71429	9.58
+H	9.33003	8.57143	0
+H	9.33003	8.57143	1.00857
+H	9.33003	8.57143	2.85714
+H	9.33003	8.57143	3.86571
+H	9.33003	8.57143	5.71429
+H	9.33003	8.57143	6.72285
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+O	11.4286	0	0.504284
+O	11.4286	0	3.36143
+O	11.4286	0	6.21857
+O	11.4286	2.85714	0.504284
+O	11.4286	2.85714	6.21857
+O	11.4286	2.85714	9.07571
+O	11.4286	5.71429	0.504284
+O	11.4286	5.71429	6.21857
+O	11.4286	8.57143	3.36143
+O	2.85714	0	0.504284
+O	2.85714	0	3.36143
+O	2.85714	0	6.21857
+O	2.85714	2.85714	0.504284
+O	2.85714	2.85714	3.36143
+O	2.85714	2.85714	6.21857
+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	3.36143
+O	2.85714	5.71429	6.21857
+O	2.85714	8.57143	3.36143
+O	5.71429	0	0.504284
+O	5.71429	0	3.36143
+O	5.71429	0	6.21857
+O	5.71429	0	9.07571
+O	5.71429	2.85714	0.504284
+O	5.71429	2.85714	6.21857
+O	5.71429	2.85714	9.07571
+O	5.71429	5.71429	0.504284
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	8.57143	0	0.504284
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
+144
