Index: tests/regression/Filling/1/post/test.conf
===================================================================
--- tests/regression/Filling/1/post/test.conf	(revision 1325ba2a70cd4c53a15d898817be78a5d79deb8a)
+++ tests/regression/Filling/1/post/test.conf	(revision 1325ba2a70cd4c53a15d898817be78a5d79deb8a)
@@ -0,0 +1,1089 @@
+# 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	0	# 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	0	# 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	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	3	# 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	678	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+Ion_Type3	335	8	1.0	3	3	15.99900000000	Oxygen	O
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 0
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 1
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 2
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 3
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 4
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 5
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 7
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 8
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 9
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 10
+Ion_Type3_1	0.000000000	0.000000000	0.504284000	0 # molecule nr 11
+Ion_Type1_9	0.758602000	0.000000000	1.008568000	0 # molecule nr 12
+Ion_Type1_10	0.758602000	0.000000000	0.000000000	0 # molecule nr 13
+Ion_Type3_2	0.000000000	0.000000000	3.361426857	0 # molecule nr 14
+Ion_Type1_11	0.758602000	0.000000000	3.865710857	0 # molecule nr 15
+Ion_Type1_12	0.758602000	0.000000000	2.857142857	0 # molecule nr 16
+Ion_Type3_3	0.000000000	0.000000000	6.218569714	0 # molecule nr 17
+Ion_Type1_13	0.758602000	0.000000000	6.722853714	0 # molecule nr 18
+Ion_Type1_14	0.758602000	0.000000000	5.714285714	0 # molecule nr 19
+Ion_Type3_4	0.000000000	0.000000000	9.075712571	0 # molecule nr 20
+Ion_Type1_15	0.758602000	0.000000000	9.579996571	0 # molecule nr 21
+Ion_Type1_16	0.758602000	0.000000000	8.571428571	0 # molecule nr 22
+Ion_Type3_5	0.000000000	0.000000000	11.932855429	0 # molecule nr 23
+Ion_Type1_17	0.758602000	0.000000000	12.437139429	0 # molecule nr 24
+Ion_Type1_18	0.758602000	0.000000000	11.428571429	0 # molecule nr 25
+Ion_Type3_6	0.000000000	0.000000000	14.789998286	0 # molecule nr 26
+Ion_Type1_19	0.758602000	0.000000000	15.294282286	0 # molecule nr 27
+Ion_Type1_20	0.758602000	0.000000000	14.285714286	0 # molecule nr 28
+Ion_Type3_7	0.000000000	0.000000000	17.647141143	0 # molecule nr 29
+Ion_Type1_21	0.758602000	0.000000000	18.151425143	0 # molecule nr 30
+Ion_Type1_22	0.758602000	0.000000000	17.142857143	0 # molecule nr 31
+Ion_Type3_8	0.000000000	2.857142857	0.504284000	0 # molecule nr 32
+Ion_Type1_23	0.758602000	2.857142857	1.008568000	0 # molecule nr 33
+Ion_Type1_24	0.758602000	2.857142857	0.000000000	0 # molecule nr 34
+Ion_Type3_9	0.000000000	2.857142857	3.361426857	0 # molecule nr 35
+Ion_Type1_25	0.758602000	2.857142857	3.865710857	0 # molecule nr 36
+Ion_Type1_26	0.758602000	2.857142857	2.857142857	0 # molecule nr 37
+Ion_Type3_10	0.000000000	2.857142857	6.218569714	0 # molecule nr 38
+Ion_Type1_27	0.758602000	2.857142857	6.722853714	0 # molecule nr 39
+Ion_Type1_28	0.758602000	2.857142857	5.714285714	0 # molecule nr 40
+Ion_Type3_11	0.000000000	2.857142857	9.075712571	0 # molecule nr 41
+Ion_Type1_29	0.758602000	2.857142857	9.579996571	0 # molecule nr 42
+Ion_Type1_30	0.758602000	2.857142857	8.571428571	0 # molecule nr 43
+Ion_Type3_12	0.000000000	2.857142857	11.932855429	0 # molecule nr 44
+Ion_Type1_31	0.758602000	2.857142857	12.437139429	0 # molecule nr 45
+Ion_Type1_32	0.758602000	2.857142857	11.428571429	0 # molecule nr 46
+Ion_Type3_13	0.000000000	2.857142857	14.789998286	0 # molecule nr 47
+Ion_Type1_33	0.758602000	2.857142857	15.294282286	0 # molecule nr 48
+Ion_Type1_34	0.758602000	2.857142857	14.285714286	0 # molecule nr 49
+Ion_Type3_14	0.000000000	2.857142857	17.647141143	0 # molecule nr 50
+Ion_Type1_35	0.758602000	2.857142857	18.151425143	0 # molecule nr 51
+Ion_Type1_36	0.758602000	2.857142857	17.142857143	0 # molecule nr 52
+Ion_Type3_15	0.000000000	5.714285714	0.504284000	0 # molecule nr 53
+Ion_Type1_37	0.758602000	5.714285714	1.008568000	0 # molecule nr 54
+Ion_Type1_38	0.758602000	5.714285714	0.000000000	0 # molecule nr 55
+Ion_Type3_16	0.000000000	5.714285714	3.361426857	0 # molecule nr 56
+Ion_Type1_39	0.758602000	5.714285714	3.865710857	0 # molecule nr 57
+Ion_Type1_40	0.758602000	5.714285714	2.857142857	0 # molecule nr 58
+Ion_Type3_17	0.000000000	5.714285714	6.218569714	0 # molecule nr 59
+Ion_Type1_41	0.758602000	5.714285714	6.722853714	0 # molecule nr 60
+Ion_Type1_42	0.758602000	5.714285714	5.714285714	0 # molecule nr 61
+Ion_Type3_18	0.000000000	5.714285714	9.075712571	0 # molecule nr 62
+Ion_Type1_43	0.758602000	5.714285714	9.579996571	0 # molecule nr 63
+Ion_Type1_44	0.758602000	5.714285714	8.571428571	0 # molecule nr 64
+Ion_Type3_19	0.000000000	5.714285714	11.932855429	0 # molecule nr 65
+Ion_Type1_45	0.758602000	5.714285714	12.437139429	0 # molecule nr 66
+Ion_Type1_46	0.758602000	5.714285714	11.428571429	0 # molecule nr 67
+Ion_Type3_20	0.000000000	5.714285714	14.789998286	0 # molecule nr 68
+Ion_Type1_47	0.758602000	5.714285714	15.294282286	0 # molecule nr 69
+Ion_Type1_48	0.758602000	5.714285714	14.285714286	0 # molecule nr 70
+Ion_Type3_21	0.000000000	5.714285714	17.647141143	0 # molecule nr 71
+Ion_Type1_49	0.758602000	5.714285714	18.151425143	0 # molecule nr 72
+Ion_Type1_50	0.758602000	5.714285714	17.142857143	0 # molecule nr 73
+Ion_Type3_22	0.000000000	8.571428571	0.504284000	0 # molecule nr 74
+Ion_Type1_51	0.758602000	8.571428571	1.008568000	0 # molecule nr 75
+Ion_Type1_52	0.758602000	8.571428571	0.000000000	0 # molecule nr 76
+Ion_Type3_23	0.000000000	8.571428571	3.361426857	0 # molecule nr 77
+Ion_Type1_53	0.758602000	8.571428571	3.865710857	0 # molecule nr 78
+Ion_Type1_54	0.758602000	8.571428571	2.857142857	0 # molecule nr 79
+Ion_Type3_24	0.000000000	8.571428571	6.218569714	0 # molecule nr 80
+Ion_Type1_55	0.758602000	8.571428571	6.722853714	0 # molecule nr 81
+Ion_Type1_56	0.758602000	8.571428571	5.714285714	0 # molecule nr 82
+Ion_Type3_25	0.000000000	8.571428571	9.075712571	0 # molecule nr 83
+Ion_Type1_57	0.758602000	8.571428571	9.579996571	0 # molecule nr 84
+Ion_Type1_58	0.758602000	8.571428571	8.571428571	0 # molecule nr 85
+Ion_Type3_26	0.000000000	8.571428571	11.932855429	0 # molecule nr 86
+Ion_Type1_59	0.758602000	8.571428571	12.437139429	0 # molecule nr 87
+Ion_Type1_60	0.758602000	8.571428571	11.428571429	0 # molecule nr 88
+Ion_Type3_27	0.000000000	8.571428571	14.789998286	0 # molecule nr 89
+Ion_Type1_61	0.758602000	8.571428571	15.294282286	0 # molecule nr 90
+Ion_Type1_62	0.758602000	8.571428571	14.285714286	0 # molecule nr 91
+Ion_Type3_28	0.000000000	8.571428571	17.647141143	0 # molecule nr 92
+Ion_Type1_63	0.758602000	8.571428571	18.151425143	0 # molecule nr 93
+Ion_Type1_64	0.758602000	8.571428571	17.142857143	0 # molecule nr 94
+Ion_Type3_29	0.000000000	11.428571429	0.504284000	0 # molecule nr 95
+Ion_Type1_65	0.758602000	11.428571429	1.008568000	0 # molecule nr 96
+Ion_Type1_66	0.758602000	11.428571429	0.000000000	0 # molecule nr 97
+Ion_Type3_30	0.000000000	11.428571429	3.361426857	0 # molecule nr 98
+Ion_Type1_67	0.758602000	11.428571429	3.865710857	0 # molecule nr 99
+Ion_Type1_68	0.758602000	11.428571429	2.857142857	0 # molecule nr 100
+Ion_Type3_31	0.000000000	11.428571429	6.218569714	0 # molecule nr 101
+Ion_Type1_69	0.758602000	11.428571429	6.722853714	0 # molecule nr 102
+Ion_Type1_70	0.758602000	11.428571429	5.714285714	0 # molecule nr 103
+Ion_Type3_32	0.000000000	11.428571429	9.075712571	0 # molecule nr 104
+Ion_Type1_71	0.758602000	11.428571429	9.579996571	0 # molecule nr 105
+Ion_Type1_72	0.758602000	11.428571429	8.571428571	0 # molecule nr 106
+Ion_Type3_33	0.000000000	11.428571429	11.932855429	0 # molecule nr 107
+Ion_Type1_73	0.758602000	11.428571429	12.437139429	0 # molecule nr 108
+Ion_Type1_74	0.758602000	11.428571429	11.428571429	0 # molecule nr 109
+Ion_Type3_34	0.000000000	11.428571429	14.789998286	0 # molecule nr 110
+Ion_Type1_75	0.758602000	11.428571429	15.294282286	0 # molecule nr 111
+Ion_Type1_76	0.758602000	11.428571429	14.285714286	0 # molecule nr 112
+Ion_Type3_35	0.000000000	11.428571429	17.647141143	0 # molecule nr 113
+Ion_Type1_77	0.758602000	11.428571429	18.151425143	0 # molecule nr 114
+Ion_Type1_78	0.758602000	11.428571429	17.142857143	0 # molecule nr 115
+Ion_Type3_36	0.000000000	14.285714286	0.504284000	0 # molecule nr 116
+Ion_Type1_79	0.758602000	14.285714286	1.008568000	0 # molecule nr 117
+Ion_Type1_80	0.758602000	14.285714286	0.000000000	0 # molecule nr 118
+Ion_Type3_37	0.000000000	14.285714286	3.361426857	0 # molecule nr 119
+Ion_Type1_81	0.758602000	14.285714286	3.865710857	0 # molecule nr 120
+Ion_Type1_82	0.758602000	14.285714286	2.857142857	0 # molecule nr 121
+Ion_Type3_38	0.000000000	14.285714286	6.218569714	0 # molecule nr 122
+Ion_Type1_83	0.758602000	14.285714286	6.722853714	0 # molecule nr 123
+Ion_Type1_84	0.758602000	14.285714286	5.714285714	0 # molecule nr 124
+Ion_Type3_39	0.000000000	14.285714286	9.075712571	0 # molecule nr 125
+Ion_Type1_85	0.758602000	14.285714286	9.579996571	0 # molecule nr 126
+Ion_Type1_86	0.758602000	14.285714286	8.571428571	0 # molecule nr 127
+Ion_Type3_40	0.000000000	14.285714286	11.932855429	0 # molecule nr 128
+Ion_Type1_87	0.758602000	14.285714286	12.437139429	0 # molecule nr 129
+Ion_Type1_88	0.758602000	14.285714286	11.428571429	0 # molecule nr 130
+Ion_Type3_41	0.000000000	14.285714286	14.789998286	0 # molecule nr 131
+Ion_Type1_89	0.758602000	14.285714286	15.294282286	0 # molecule nr 132
+Ion_Type1_90	0.758602000	14.285714286	14.285714286	0 # molecule nr 133
+Ion_Type3_42	0.000000000	14.285714286	17.647141143	0 # molecule nr 134
+Ion_Type1_91	0.758602000	14.285714286	18.151425143	0 # molecule nr 135
+Ion_Type1_92	0.758602000	14.285714286	17.142857143	0 # molecule nr 136
+Ion_Type3_43	0.000000000	17.142857143	0.504284000	0 # molecule nr 137
+Ion_Type1_93	0.758602000	17.142857143	1.008568000	0 # molecule nr 138
+Ion_Type1_94	0.758602000	17.142857143	0.000000000	0 # molecule nr 139
+Ion_Type3_44	0.000000000	17.142857143	3.361426857	0 # molecule nr 140
+Ion_Type1_95	0.758602000	17.142857143	3.865710857	0 # molecule nr 141
+Ion_Type1_96	0.758602000	17.142857143	2.857142857	0 # molecule nr 142
+Ion_Type3_45	0.000000000	17.142857143	6.218569714	0 # molecule nr 143
+Ion_Type1_97	0.758602000	17.142857143	6.722853714	0 # molecule nr 144
+Ion_Type1_98	0.758602000	17.142857143	5.714285714	0 # molecule nr 145
+Ion_Type3_46	0.000000000	17.142857143	9.075712571	0 # molecule nr 146
+Ion_Type1_99	0.758602000	17.142857143	9.579996571	0 # molecule nr 147
+Ion_Type1_100	0.758602000	17.142857143	8.571428571	0 # molecule nr 148
+Ion_Type3_47	0.000000000	17.142857143	11.932855429	0 # molecule nr 149
+Ion_Type1_101	0.758602000	17.142857143	12.437139429	0 # molecule nr 150
+Ion_Type1_102	0.758602000	17.142857143	11.428571429	0 # molecule nr 151
+Ion_Type3_48	0.000000000	17.142857143	14.789998286	0 # molecule nr 152
+Ion_Type1_103	0.758602000	17.142857143	15.294282286	0 # molecule nr 153
+Ion_Type1_104	0.758602000	17.142857143	14.285714286	0 # molecule nr 154
+Ion_Type3_49	0.000000000	17.142857143	17.647141143	0 # molecule nr 155
+Ion_Type1_105	0.758602000	17.142857143	18.151425143	0 # molecule nr 156
+Ion_Type1_106	0.758602000	17.142857143	17.142857143	0 # molecule nr 157
+Ion_Type3_50	2.857142857	0.000000000	0.504284000	0 # molecule nr 158
+Ion_Type1_107	3.615744857	0.000000000	1.008568000	0 # molecule nr 159
+Ion_Type1_108	3.615744857	0.000000000	0.000000000	0 # molecule nr 160
+Ion_Type3_51	2.857142857	0.000000000	3.361426857	0 # molecule nr 161
+Ion_Type1_109	3.615744857	0.000000000	3.865710857	0 # molecule nr 162
+Ion_Type1_110	3.615744857	0.000000000	2.857142857	0 # molecule nr 163
+Ion_Type3_52	2.857142857	0.000000000	6.218569714	0 # molecule nr 164
+Ion_Type1_111	3.615744857	0.000000000	6.722853714	0 # molecule nr 165
+Ion_Type1_112	3.615744857	0.000000000	5.714285714	0 # molecule nr 166
+Ion_Type3_53	2.857142857	0.000000000	9.075712571	0 # molecule nr 167
+Ion_Type1_113	3.615744857	0.000000000	9.579996571	0 # molecule nr 168
+Ion_Type1_114	3.615744857	0.000000000	8.571428571	0 # molecule nr 169
+Ion_Type3_54	2.857142857	0.000000000	11.932855429	0 # molecule nr 170
+Ion_Type1_115	3.615744857	0.000000000	12.437139429	0 # molecule nr 171
+Ion_Type1_116	3.615744857	0.000000000	11.428571429	0 # molecule nr 172
+Ion_Type3_55	2.857142857	0.000000000	14.789998286	0 # molecule nr 173
+Ion_Type1_117	3.615744857	0.000000000	15.294282286	0 # molecule nr 174
+Ion_Type1_118	3.615744857	0.000000000	14.285714286	0 # molecule nr 175
+Ion_Type3_56	2.857142857	0.000000000	17.647141143	0 # molecule nr 176
+Ion_Type1_119	3.615744857	0.000000000	18.151425143	0 # molecule nr 177
+Ion_Type1_120	3.615744857	0.000000000	17.142857143	0 # molecule nr 178
+Ion_Type3_57	2.857142857	2.857142857	0.504284000	0 # molecule nr 179
+Ion_Type1_121	3.615744857	2.857142857	1.008568000	0 # molecule nr 180
+Ion_Type1_122	3.615744857	2.857142857	0.000000000	0 # molecule nr 181
+Ion_Type3_58	2.857142857	2.857142857	3.361426857	0 # molecule nr 182
+Ion_Type1_123	3.615744857	2.857142857	3.865710857	0 # molecule nr 183
+Ion_Type1_124	3.615744857	2.857142857	2.857142857	0 # molecule nr 184
+Ion_Type3_59	2.857142857	2.857142857	6.218569714	0 # molecule nr 185
+Ion_Type1_125	3.615744857	2.857142857	6.722853714	0 # molecule nr 186
+Ion_Type1_126	3.615744857	2.857142857	5.714285714	0 # molecule nr 187
+Ion_Type3_60	2.857142857	2.857142857	9.075712571	0 # molecule nr 188
+Ion_Type1_127	3.615744857	2.857142857	9.579996571	0 # molecule nr 189
+Ion_Type1_128	3.615744857	2.857142857	8.571428571	0 # molecule nr 190
+Ion_Type3_61	2.857142857	2.857142857	11.932855429	0 # molecule nr 191
+Ion_Type1_129	3.615744857	2.857142857	12.437139429	0 # molecule nr 192
+Ion_Type1_130	3.615744857	2.857142857	11.428571429	0 # molecule nr 193
+Ion_Type3_62	2.857142857	2.857142857	14.789998286	0 # molecule nr 194
+Ion_Type1_131	3.615744857	2.857142857	15.294282286	0 # molecule nr 195
+Ion_Type1_132	3.615744857	2.857142857	14.285714286	0 # molecule nr 196
+Ion_Type3_63	2.857142857	2.857142857	17.647141143	0 # molecule nr 197
+Ion_Type1_133	3.615744857	2.857142857	18.151425143	0 # molecule nr 198
+Ion_Type1_134	3.615744857	2.857142857	17.142857143	0 # molecule nr 199
+Ion_Type3_64	2.857142857	5.714285714	0.504284000	0 # molecule nr 200
+Ion_Type1_135	3.615744857	5.714285714	1.008568000	0 # molecule nr 201
+Ion_Type1_136	3.615744857	5.714285714	0.000000000	0 # molecule nr 202
+Ion_Type3_65	2.857142857	5.714285714	3.361426857	0 # molecule nr 203
+Ion_Type1_137	3.615744857	5.714285714	3.865710857	0 # molecule nr 204
+Ion_Type1_138	3.615744857	5.714285714	2.857142857	0 # molecule nr 205
+Ion_Type3_66	2.857142857	5.714285714	6.218569714	0 # molecule nr 206
+Ion_Type1_139	3.615744857	5.714285714	6.722853714	0 # molecule nr 207
+Ion_Type1_140	3.615744857	5.714285714	5.714285714	0 # molecule nr 208
+Ion_Type3_67	2.857142857	5.714285714	9.075712571	0 # molecule nr 209
+Ion_Type1_141	3.615744857	5.714285714	9.579996571	0 # molecule nr 210
+Ion_Type1_142	3.615744857	5.714285714	8.571428571	0 # molecule nr 211
+Ion_Type3_68	2.857142857	5.714285714	11.932855429	0 # molecule nr 212
+Ion_Type1_143	3.615744857	5.714285714	12.437139429	0 # molecule nr 213
+Ion_Type1_144	3.615744857	5.714285714	11.428571429	0 # molecule nr 214
+Ion_Type3_69	2.857142857	5.714285714	14.789998286	0 # molecule nr 215
+Ion_Type1_145	3.615744857	5.714285714	15.294282286	0 # molecule nr 216
+Ion_Type1_146	3.615744857	5.714285714	14.285714286	0 # molecule nr 217
+Ion_Type3_70	2.857142857	5.714285714	17.647141143	0 # molecule nr 218
+Ion_Type1_147	3.615744857	5.714285714	18.151425143	0 # molecule nr 219
+Ion_Type1_148	3.615744857	5.714285714	17.142857143	0 # molecule nr 220
+Ion_Type3_71	2.857142857	8.571428571	0.504284000	0 # molecule nr 221
+Ion_Type1_149	3.615744857	8.571428571	1.008568000	0 # molecule nr 222
+Ion_Type1_150	3.615744857	8.571428571	0.000000000	0 # molecule nr 223
+Ion_Type3_72	2.857142857	8.571428571	3.361426857	0 # molecule nr 224
+Ion_Type1_151	3.615744857	8.571428571	3.865710857	0 # molecule nr 225
+Ion_Type1_152	3.615744857	8.571428571	2.857142857	0 # molecule nr 226
+Ion_Type3_73	2.857142857	8.571428571	6.218569714	0 # molecule nr 227
+Ion_Type1_153	3.615744857	8.571428571	6.722853714	0 # molecule nr 228
+Ion_Type1_154	3.615744857	8.571428571	5.714285714	0 # molecule nr 229
+Ion_Type3_74	2.857142857	8.571428571	9.075712571	0 # molecule nr 230
+Ion_Type1_155	3.615744857	8.571428571	9.579996571	0 # molecule nr 231
+Ion_Type1_156	3.615744857	8.571428571	8.571428571	0 # molecule nr 232
+Ion_Type3_75	2.857142857	8.571428571	11.932855429	0 # molecule nr 233
+Ion_Type1_157	3.615744857	8.571428571	12.437139429	0 # molecule nr 234
+Ion_Type1_158	3.615744857	8.571428571	11.428571429	0 # molecule nr 235
+Ion_Type3_76	2.857142857	8.571428571	14.789998286	0 # molecule nr 236
+Ion_Type1_159	3.615744857	8.571428571	15.294282286	0 # molecule nr 237
+Ion_Type1_160	3.615744857	8.571428571	14.285714286	0 # molecule nr 238
+Ion_Type3_77	2.857142857	8.571428571	17.647141143	0 # molecule nr 239
+Ion_Type1_161	3.615744857	8.571428571	18.151425143	0 # molecule nr 240
+Ion_Type1_162	3.615744857	8.571428571	17.142857143	0 # molecule nr 241
+Ion_Type3_78	2.857142857	11.428571429	0.504284000	0 # molecule nr 242
+Ion_Type1_163	3.615744857	11.428571429	1.008568000	0 # molecule nr 243
+Ion_Type1_164	3.615744857	11.428571429	0.000000000	0 # molecule nr 244
+Ion_Type3_79	2.857142857	11.428571429	3.361426857	0 # molecule nr 245
+Ion_Type1_165	3.615744857	11.428571429	3.865710857	0 # molecule nr 246
+Ion_Type1_166	3.615744857	11.428571429	2.857142857	0 # molecule nr 247
+Ion_Type3_80	2.857142857	11.428571429	6.218569714	0 # molecule nr 248
+Ion_Type1_167	3.615744857	11.428571429	6.722853714	0 # molecule nr 249
+Ion_Type1_168	3.615744857	11.428571429	5.714285714	0 # molecule nr 250
+Ion_Type3_81	2.857142857	11.428571429	9.075712571	0 # molecule nr 251
+Ion_Type1_169	3.615744857	11.428571429	9.579996571	0 # molecule nr 252
+Ion_Type1_170	3.615744857	11.428571429	8.571428571	0 # molecule nr 253
+Ion_Type3_82	2.857142857	11.428571429	11.932855429	0 # molecule nr 254
+Ion_Type1_171	3.615744857	11.428571429	12.437139429	0 # molecule nr 255
+Ion_Type1_172	3.615744857	11.428571429	11.428571429	0 # molecule nr 256
+Ion_Type3_83	2.857142857	11.428571429	14.789998286	0 # molecule nr 257
+Ion_Type1_173	3.615744857	11.428571429	15.294282286	0 # molecule nr 258
+Ion_Type1_174	3.615744857	11.428571429	14.285714286	0 # molecule nr 259
+Ion_Type3_84	2.857142857	11.428571429	17.647141143	0 # molecule nr 260
+Ion_Type1_175	3.615744857	11.428571429	18.151425143	0 # molecule nr 261
+Ion_Type1_176	3.615744857	11.428571429	17.142857143	0 # molecule nr 262
+Ion_Type3_85	2.857142857	14.285714286	0.504284000	0 # molecule nr 263
+Ion_Type1_177	3.615744857	14.285714286	1.008568000	0 # molecule nr 264
+Ion_Type1_178	3.615744857	14.285714286	0.000000000	0 # molecule nr 265
+Ion_Type3_86	2.857142857	14.285714286	3.361426857	0 # molecule nr 266
+Ion_Type1_179	3.615744857	14.285714286	3.865710857	0 # molecule nr 267
+Ion_Type1_180	3.615744857	14.285714286	2.857142857	0 # molecule nr 268
+Ion_Type3_87	2.857142857	14.285714286	6.218569714	0 # molecule nr 269
+Ion_Type1_181	3.615744857	14.285714286	6.722853714	0 # molecule nr 270
+Ion_Type1_182	3.615744857	14.285714286	5.714285714	0 # molecule nr 271
+Ion_Type3_88	2.857142857	14.285714286	9.075712571	0 # molecule nr 272
+Ion_Type1_183	3.615744857	14.285714286	9.579996571	0 # molecule nr 273
+Ion_Type1_184	3.615744857	14.285714286	8.571428571	0 # molecule nr 274
+Ion_Type3_89	2.857142857	14.285714286	11.932855429	0 # molecule nr 275
+Ion_Type1_185	3.615744857	14.285714286	12.437139429	0 # molecule nr 276
+Ion_Type1_186	3.615744857	14.285714286	11.428571429	0 # molecule nr 277
+Ion_Type3_90	2.857142857	14.285714286	14.789998286	0 # molecule nr 278
+Ion_Type1_187	3.615744857	14.285714286	15.294282286	0 # molecule nr 279
+Ion_Type1_188	3.615744857	14.285714286	14.285714286	0 # molecule nr 280
+Ion_Type3_91	2.857142857	14.285714286	17.647141143	0 # molecule nr 281
+Ion_Type1_189	3.615744857	14.285714286	18.151425143	0 # molecule nr 282
+Ion_Type1_190	3.615744857	14.285714286	17.142857143	0 # molecule nr 283
+Ion_Type3_92	2.857142857	17.142857143	0.504284000	0 # molecule nr 284
+Ion_Type1_191	3.615744857	17.142857143	1.008568000	0 # molecule nr 285
+Ion_Type1_192	3.615744857	17.142857143	0.000000000	0 # molecule nr 286
+Ion_Type3_93	2.857142857	17.142857143	3.361426857	0 # molecule nr 287
+Ion_Type1_193	3.615744857	17.142857143	3.865710857	0 # molecule nr 288
+Ion_Type1_194	3.615744857	17.142857143	2.857142857	0 # molecule nr 289
+Ion_Type3_94	2.857142857	17.142857143	6.218569714	0 # molecule nr 290
+Ion_Type1_195	3.615744857	17.142857143	6.722853714	0 # molecule nr 291
+Ion_Type1_196	3.615744857	17.142857143	5.714285714	0 # molecule nr 292
+Ion_Type3_95	2.857142857	17.142857143	9.075712571	0 # molecule nr 293
+Ion_Type1_197	3.615744857	17.142857143	9.579996571	0 # molecule nr 294
+Ion_Type1_198	3.615744857	17.142857143	8.571428571	0 # molecule nr 295
+Ion_Type3_96	2.857142857	17.142857143	11.932855429	0 # molecule nr 296
+Ion_Type1_199	3.615744857	17.142857143	12.437139429	0 # molecule nr 297
+Ion_Type1_200	3.615744857	17.142857143	11.428571429	0 # molecule nr 298
+Ion_Type3_97	2.857142857	17.142857143	14.789998286	0 # molecule nr 299
+Ion_Type1_201	3.615744857	17.142857143	15.294282286	0 # molecule nr 300
+Ion_Type1_202	3.615744857	17.142857143	14.285714286	0 # molecule nr 301
+Ion_Type3_98	2.857142857	17.142857143	17.647141143	0 # molecule nr 302
+Ion_Type1_203	3.615744857	17.142857143	18.151425143	0 # molecule nr 303
+Ion_Type1_204	3.615744857	17.142857143	17.142857143	0 # molecule nr 304
+Ion_Type3_99	5.714285714	0.000000000	0.504284000	0 # molecule nr 305
+Ion_Type1_205	6.472887714	0.000000000	1.008568000	0 # molecule nr 306
+Ion_Type1_206	6.472887714	0.000000000	0.000000000	0 # molecule nr 307
+Ion_Type3_100	5.714285714	0.000000000	3.361426857	0 # molecule nr 308
+Ion_Type1_207	6.472887714	0.000000000	3.865710857	0 # molecule nr 309
+Ion_Type1_208	6.472887714	0.000000000	2.857142857	0 # molecule nr 310
+Ion_Type3_101	5.714285714	0.000000000	6.218569714	0 # molecule nr 311
+Ion_Type1_209	6.472887714	0.000000000	6.722853714	0 # molecule nr 312
+Ion_Type1_210	6.472887714	0.000000000	5.714285714	0 # molecule nr 313
+Ion_Type3_102	5.714285714	0.000000000	9.075712571	0 # molecule nr 314
+Ion_Type1_211	6.472887714	0.000000000	9.579996571	0 # molecule nr 315
+Ion_Type1_212	6.472887714	0.000000000	8.571428571	0 # molecule nr 316
+Ion_Type3_103	5.714285714	0.000000000	11.932855429	0 # molecule nr 317
+Ion_Type1_213	6.472887714	0.000000000	12.437139429	0 # molecule nr 318
+Ion_Type1_214	6.472887714	0.000000000	11.428571429	0 # molecule nr 319
+Ion_Type3_104	5.714285714	0.000000000	14.789998286	0 # molecule nr 320
+Ion_Type1_215	6.472887714	0.000000000	15.294282286	0 # molecule nr 321
+Ion_Type1_216	6.472887714	0.000000000	14.285714286	0 # molecule nr 322
+Ion_Type3_105	5.714285714	0.000000000	17.647141143	0 # molecule nr 323
+Ion_Type1_217	6.472887714	0.000000000	18.151425143	0 # molecule nr 324
+Ion_Type1_218	6.472887714	0.000000000	17.142857143	0 # molecule nr 325
+Ion_Type3_106	5.714285714	2.857142857	0.504284000	0 # molecule nr 326
+Ion_Type1_219	6.472887714	2.857142857	0.000000000	0 # molecule nr 327
+Ion_Type3_107	5.714285714	2.857142857	6.218569714	0 # molecule nr 328
+Ion_Type1_220	6.472887714	2.857142857	6.722853714	0 # molecule nr 329
+Ion_Type3_108	5.714285714	2.857142857	9.075712571	0 # molecule nr 330
+Ion_Type1_221	6.472887714	2.857142857	9.579996571	0 # molecule nr 331
+Ion_Type1_222	6.472887714	2.857142857	8.571428571	0 # molecule nr 332
+Ion_Type3_109	5.714285714	2.857142857	11.932855429	0 # molecule nr 333
+Ion_Type1_223	6.472887714	2.857142857	12.437139429	0 # molecule nr 334
+Ion_Type1_224	6.472887714	2.857142857	11.428571429	0 # molecule nr 335
+Ion_Type3_110	5.714285714	2.857142857	14.789998286	0 # molecule nr 336
+Ion_Type1_225	6.472887714	2.857142857	15.294282286	0 # molecule nr 337
+Ion_Type1_226	6.472887714	2.857142857	14.285714286	0 # molecule nr 338
+Ion_Type3_111	5.714285714	2.857142857	17.647141143	0 # molecule nr 339
+Ion_Type1_227	6.472887714	2.857142857	18.151425143	0 # molecule nr 340
+Ion_Type1_228	6.472887714	2.857142857	17.142857143	0 # molecule nr 341
+Ion_Type3_112	5.714285714	5.714285714	0.504284000	0 # molecule nr 342
+Ion_Type1_229	6.472887714	5.714285714	1.008568000	0 # molecule nr 343
+Ion_Type1_230	6.472887714	5.714285714	0.000000000	0 # molecule nr 344
+Ion_Type3_113	5.714285714	5.714285714	6.218569714	0 # molecule nr 345
+Ion_Type1_231	6.472887714	5.714285714	6.722853714	0 # molecule nr 346
+Ion_Type1_232	6.472887714	5.714285714	5.714285714	0 # molecule nr 347
+Ion_Type3_114	5.714285714	5.714285714	9.075712571	0 # molecule nr 348
+Ion_Type1_233	6.472887714	5.714285714	9.579996571	0 # molecule nr 349
+Ion_Type1_234	6.472887714	5.714285714	8.571428571	0 # molecule nr 350
+Ion_Type3_115	5.714285714	5.714285714	11.932855429	0 # molecule nr 351
+Ion_Type1_235	6.472887714	5.714285714	12.437139429	0 # molecule nr 352
+Ion_Type1_236	6.472887714	5.714285714	11.428571429	0 # molecule nr 353
+Ion_Type3_116	5.714285714	5.714285714	14.789998286	0 # molecule nr 354
+Ion_Type1_237	6.472887714	5.714285714	15.294282286	0 # molecule nr 355
+Ion_Type1_238	6.472887714	5.714285714	14.285714286	0 # molecule nr 356
+Ion_Type3_117	5.714285714	5.714285714	17.647141143	0 # molecule nr 357
+Ion_Type1_239	6.472887714	5.714285714	18.151425143	0 # molecule nr 358
+Ion_Type1_240	6.472887714	5.714285714	17.142857143	0 # molecule nr 359
+Ion_Type3_118	5.714285714	8.571428571	0.504284000	0 # molecule nr 360
+Ion_Type1_241	6.472887714	8.571428571	1.008568000	0 # molecule nr 361
+Ion_Type1_242	6.472887714	8.571428571	0.000000000	0 # molecule nr 362
+Ion_Type3_119	5.714285714	8.571428571	3.361426857	0 # molecule nr 363
+Ion_Type1_243	6.472887714	8.571428571	3.865710857	0 # molecule nr 364
+Ion_Type1_244	6.472887714	8.571428571	2.857142857	0 # molecule nr 365
+Ion_Type3_120	5.714285714	8.571428571	6.218569714	0 # molecule nr 366
+Ion_Type1_245	6.472887714	8.571428571	6.722853714	0 # molecule nr 367
+Ion_Type1_246	6.472887714	8.571428571	5.714285714	0 # molecule nr 368
+Ion_Type3_121	5.714285714	8.571428571	9.075712571	0 # molecule nr 369
+Ion_Type1_247	6.472887714	8.571428571	9.579996571	0 # molecule nr 370
+Ion_Type1_248	6.472887714	8.571428571	8.571428571	0 # molecule nr 371
+Ion_Type3_122	5.714285714	8.571428571	11.932855429	0 # molecule nr 372
+Ion_Type1_249	6.472887714	8.571428571	12.437139429	0 # molecule nr 373
+Ion_Type1_250	6.472887714	8.571428571	11.428571429	0 # molecule nr 374
+Ion_Type3_123	5.714285714	8.571428571	14.789998286	0 # molecule nr 375
+Ion_Type1_251	6.472887714	8.571428571	15.294282286	0 # molecule nr 376
+Ion_Type1_252	6.472887714	8.571428571	14.285714286	0 # molecule nr 377
+Ion_Type3_124	5.714285714	8.571428571	17.647141143	0 # molecule nr 378
+Ion_Type1_253	6.472887714	8.571428571	18.151425143	0 # molecule nr 379
+Ion_Type1_254	6.472887714	8.571428571	17.142857143	0 # molecule nr 380
+Ion_Type3_125	5.714285714	11.428571429	0.504284000	0 # molecule nr 381
+Ion_Type1_255	6.472887714	11.428571429	1.008568000	0 # molecule nr 382
+Ion_Type1_256	6.472887714	11.428571429	0.000000000	0 # molecule nr 383
+Ion_Type3_126	5.714285714	11.428571429	3.361426857	0 # molecule nr 384
+Ion_Type1_257	6.472887714	11.428571429	3.865710857	0 # molecule nr 385
+Ion_Type1_258	6.472887714	11.428571429	2.857142857	0 # molecule nr 386
+Ion_Type3_127	5.714285714	11.428571429	6.218569714	0 # molecule nr 387
+Ion_Type1_259	6.472887714	11.428571429	6.722853714	0 # molecule nr 388
+Ion_Type1_260	6.472887714	11.428571429	5.714285714	0 # molecule nr 389
+Ion_Type3_128	5.714285714	11.428571429	9.075712571	0 # molecule nr 390
+Ion_Type1_261	6.472887714	11.428571429	9.579996571	0 # molecule nr 391
+Ion_Type1_262	6.472887714	11.428571429	8.571428571	0 # molecule nr 392
+Ion_Type3_129	5.714285714	11.428571429	11.932855429	0 # molecule nr 393
+Ion_Type1_263	6.472887714	11.428571429	12.437139429	0 # molecule nr 394
+Ion_Type1_264	6.472887714	11.428571429	11.428571429	0 # molecule nr 395
+Ion_Type3_130	5.714285714	11.428571429	14.789998286	0 # molecule nr 396
+Ion_Type1_265	6.472887714	11.428571429	15.294282286	0 # molecule nr 397
+Ion_Type1_266	6.472887714	11.428571429	14.285714286	0 # molecule nr 398
+Ion_Type3_131	5.714285714	11.428571429	17.647141143	0 # molecule nr 399
+Ion_Type1_267	6.472887714	11.428571429	18.151425143	0 # molecule nr 400
+Ion_Type1_268	6.472887714	11.428571429	17.142857143	0 # molecule nr 401
+Ion_Type3_132	5.714285714	14.285714286	0.504284000	0 # molecule nr 402
+Ion_Type1_269	6.472887714	14.285714286	1.008568000	0 # molecule nr 403
+Ion_Type1_270	6.472887714	14.285714286	0.000000000	0 # molecule nr 404
+Ion_Type3_133	5.714285714	14.285714286	3.361426857	0 # molecule nr 405
+Ion_Type1_271	6.472887714	14.285714286	3.865710857	0 # molecule nr 406
+Ion_Type1_272	6.472887714	14.285714286	2.857142857	0 # molecule nr 407
+Ion_Type3_134	5.714285714	14.285714286	6.218569714	0 # molecule nr 408
+Ion_Type1_273	6.472887714	14.285714286	6.722853714	0 # molecule nr 409
+Ion_Type1_274	6.472887714	14.285714286	5.714285714	0 # molecule nr 410
+Ion_Type3_135	5.714285714	14.285714286	9.075712571	0 # molecule nr 411
+Ion_Type1_275	6.472887714	14.285714286	9.579996571	0 # molecule nr 412
+Ion_Type1_276	6.472887714	14.285714286	8.571428571	0 # molecule nr 413
+Ion_Type3_136	5.714285714	14.285714286	11.932855429	0 # molecule nr 414
+Ion_Type1_277	6.472887714	14.285714286	12.437139429	0 # molecule nr 415
+Ion_Type1_278	6.472887714	14.285714286	11.428571429	0 # molecule nr 416
+Ion_Type3_137	5.714285714	14.285714286	14.789998286	0 # molecule nr 417
+Ion_Type1_279	6.472887714	14.285714286	15.294282286	0 # molecule nr 418
+Ion_Type1_280	6.472887714	14.285714286	14.285714286	0 # molecule nr 419
+Ion_Type3_138	5.714285714	14.285714286	17.647141143	0 # molecule nr 420
+Ion_Type1_281	6.472887714	14.285714286	18.151425143	0 # molecule nr 421
+Ion_Type1_282	6.472887714	14.285714286	17.142857143	0 # molecule nr 422
+Ion_Type3_139	5.714285714	17.142857143	0.504284000	0 # molecule nr 423
+Ion_Type1_283	6.472887714	17.142857143	1.008568000	0 # molecule nr 424
+Ion_Type1_284	6.472887714	17.142857143	0.000000000	0 # molecule nr 425
+Ion_Type3_140	5.714285714	17.142857143	3.361426857	0 # molecule nr 426
+Ion_Type1_285	6.472887714	17.142857143	3.865710857	0 # molecule nr 427
+Ion_Type1_286	6.472887714	17.142857143	2.857142857	0 # molecule nr 428
+Ion_Type3_141	5.714285714	17.142857143	6.218569714	0 # molecule nr 429
+Ion_Type1_287	6.472887714	17.142857143	6.722853714	0 # molecule nr 430
+Ion_Type1_288	6.472887714	17.142857143	5.714285714	0 # molecule nr 431
+Ion_Type3_142	5.714285714	17.142857143	9.075712571	0 # molecule nr 432
+Ion_Type1_289	6.472887714	17.142857143	9.579996571	0 # molecule nr 433
+Ion_Type1_290	6.472887714	17.142857143	8.571428571	0 # molecule nr 434
+Ion_Type3_143	5.714285714	17.142857143	11.932855429	0 # molecule nr 435
+Ion_Type1_291	6.472887714	17.142857143	12.437139429	0 # molecule nr 436
+Ion_Type1_292	6.472887714	17.142857143	11.428571429	0 # molecule nr 437
+Ion_Type3_144	5.714285714	17.142857143	14.789998286	0 # molecule nr 438
+Ion_Type1_293	6.472887714	17.142857143	15.294282286	0 # molecule nr 439
+Ion_Type1_294	6.472887714	17.142857143	14.285714286	0 # molecule nr 440
+Ion_Type3_145	5.714285714	17.142857143	17.647141143	0 # molecule nr 441
+Ion_Type1_295	6.472887714	17.142857143	18.151425143	0 # molecule nr 442
+Ion_Type1_296	6.472887714	17.142857143	17.142857143	0 # molecule nr 443
+Ion_Type3_146	8.571428571	0.000000000	0.504284000	0 # molecule nr 444
+Ion_Type1_297	9.330030571	0.000000000	1.008568000	0 # molecule nr 445
+Ion_Type1_298	9.330030571	0.000000000	0.000000000	0 # molecule nr 446
+Ion_Type3_147	8.571428571	0.000000000	3.361426857	0 # molecule nr 447
+Ion_Type1_299	9.330030571	0.000000000	3.865710857	0 # molecule nr 448
+Ion_Type1_300	9.330030571	0.000000000	2.857142857	0 # molecule nr 449
+Ion_Type3_148	8.571428571	0.000000000	6.218569714	0 # molecule nr 450
+Ion_Type1_301	9.330030571	0.000000000	6.722853714	0 # molecule nr 451
+Ion_Type1_302	9.330030571	0.000000000	5.714285714	0 # molecule nr 452
+Ion_Type3_149	8.571428571	0.000000000	9.075712571	0 # molecule nr 453
+Ion_Type1_303	9.330030571	0.000000000	9.579996571	0 # molecule nr 454
+Ion_Type1_304	9.330030571	0.000000000	8.571428571	0 # molecule nr 455
+Ion_Type3_150	8.571428571	0.000000000	11.932855429	0 # molecule nr 456
+Ion_Type1_305	9.330030571	0.000000000	12.437139429	0 # molecule nr 457
+Ion_Type1_306	9.330030571	0.000000000	11.428571429	0 # molecule nr 458
+Ion_Type3_151	8.571428571	0.000000000	14.789998286	0 # molecule nr 459
+Ion_Type1_307	9.330030571	0.000000000	15.294282286	0 # molecule nr 460
+Ion_Type1_308	9.330030571	0.000000000	14.285714286	0 # molecule nr 461
+Ion_Type3_152	8.571428571	0.000000000	17.647141143	0 # molecule nr 462
+Ion_Type1_309	9.330030571	0.000000000	18.151425143	0 # molecule nr 463
+Ion_Type1_310	9.330030571	0.000000000	17.142857143	0 # molecule nr 464
+Ion_Type3_153	8.571428571	2.857142857	0.504284000	0 # molecule nr 465
+Ion_Type1_311	9.330030571	2.857142857	0.000000000	0 # molecule nr 466
+Ion_Type1_312	9.330030571	2.857142857	6.722853714	0 # molecule nr 467
+Ion_Type3_154	8.571428571	2.857142857	9.075712571	0 # molecule nr 468
+Ion_Type1_313	9.330030571	2.857142857	9.579996571	0 # molecule nr 469
+Ion_Type1_314	9.330030571	2.857142857	8.571428571	0 # molecule nr 470
+Ion_Type3_155	8.571428571	2.857142857	11.932855429	0 # molecule nr 471
+Ion_Type1_315	9.330030571	2.857142857	12.437139429	0 # molecule nr 472
+Ion_Type1_316	9.330030571	2.857142857	11.428571429	0 # molecule nr 473
+Ion_Type3_156	8.571428571	2.857142857	14.789998286	0 # molecule nr 474
+Ion_Type1_317	9.330030571	2.857142857	15.294282286	0 # molecule nr 475
+Ion_Type1_318	9.330030571	2.857142857	14.285714286	0 # molecule nr 476
+Ion_Type3_157	8.571428571	2.857142857	17.647141143	0 # molecule nr 477
+Ion_Type1_319	9.330030571	2.857142857	18.151425143	0 # molecule nr 478
+Ion_Type1_320	9.330030571	2.857142857	17.142857143	0 # molecule nr 479
+Ion_Type3_158	8.571428571	5.714285714	0.504284000	0 # molecule nr 480
+Ion_Type1_321	9.330030571	5.714285714	0.000000000	0 # molecule nr 481
+Ion_Type1_322	9.330030571	5.714285714	6.722853714	0 # molecule nr 482
+Ion_Type3_159	8.571428571	5.714285714	9.075712571	0 # molecule nr 483
+Ion_Type1_323	9.330030571	5.714285714	9.579996571	0 # molecule nr 484
+Ion_Type1_324	9.330030571	5.714285714	8.571428571	0 # molecule nr 485
+Ion_Type3_160	8.571428571	5.714285714	11.932855429	0 # molecule nr 486
+Ion_Type1_325	9.330030571	5.714285714	12.437139429	0 # molecule nr 487
+Ion_Type1_326	9.330030571	5.714285714	11.428571429	0 # molecule nr 488
+Ion_Type3_161	8.571428571	5.714285714	14.789998286	0 # molecule nr 489
+Ion_Type1_327	9.330030571	5.714285714	15.294282286	0 # molecule nr 490
+Ion_Type1_328	9.330030571	5.714285714	14.285714286	0 # molecule nr 491
+Ion_Type3_162	8.571428571	5.714285714	17.647141143	0 # molecule nr 492
+Ion_Type1_329	9.330030571	5.714285714	18.151425143	0 # molecule nr 493
+Ion_Type1_330	9.330030571	5.714285714	17.142857143	0 # molecule nr 494
+Ion_Type3_163	8.571428571	8.571428571	0.504284000	0 # molecule nr 495
+Ion_Type1_331	9.330030571	8.571428571	1.008568000	0 # molecule nr 496
+Ion_Type1_332	9.330030571	8.571428571	0.000000000	0 # molecule nr 497
+Ion_Type3_164	8.571428571	8.571428571	3.361426857	0 # molecule nr 498
+Ion_Type1_333	9.330030571	8.571428571	3.865710857	0 # molecule nr 499
+Ion_Type1_334	9.330030571	8.571428571	2.857142857	0 # molecule nr 500
+Ion_Type3_165	8.571428571	8.571428571	6.218569714	0 # molecule nr 501
+Ion_Type1_335	9.330030571	8.571428571	6.722853714	0 # molecule nr 502
+Ion_Type1_336	9.330030571	8.571428571	5.714285714	0 # molecule nr 503
+Ion_Type3_166	8.571428571	8.571428571	9.075712571	0 # molecule nr 504
+Ion_Type1_337	9.330030571	8.571428571	9.579996571	0 # molecule nr 505
+Ion_Type1_338	9.330030571	8.571428571	8.571428571	0 # molecule nr 506
+Ion_Type3_167	8.571428571	8.571428571	11.932855429	0 # molecule nr 507
+Ion_Type1_339	9.330030571	8.571428571	12.437139429	0 # molecule nr 508
+Ion_Type1_340	9.330030571	8.571428571	11.428571429	0 # molecule nr 509
+Ion_Type3_168	8.571428571	8.571428571	14.789998286	0 # molecule nr 510
+Ion_Type1_341	9.330030571	8.571428571	15.294282286	0 # molecule nr 511
+Ion_Type1_342	9.330030571	8.571428571	14.285714286	0 # molecule nr 512
+Ion_Type3_169	8.571428571	8.571428571	17.647141143	0 # molecule nr 513
+Ion_Type1_343	9.330030571	8.571428571	18.151425143	0 # molecule nr 514
+Ion_Type1_344	9.330030571	8.571428571	17.142857143	0 # molecule nr 515
+Ion_Type3_170	8.571428571	11.428571429	0.504284000	0 # molecule nr 516
+Ion_Type1_345	9.330030571	11.428571429	1.008568000	0 # molecule nr 517
+Ion_Type1_346	9.330030571	11.428571429	0.000000000	0 # molecule nr 518
+Ion_Type3_171	8.571428571	11.428571429	3.361426857	0 # molecule nr 519
+Ion_Type1_347	9.330030571	11.428571429	3.865710857	0 # molecule nr 520
+Ion_Type1_348	9.330030571	11.428571429	2.857142857	0 # molecule nr 521
+Ion_Type3_172	8.571428571	11.428571429	6.218569714	0 # molecule nr 522
+Ion_Type1_349	9.330030571	11.428571429	6.722853714	0 # molecule nr 523
+Ion_Type1_350	9.330030571	11.428571429	5.714285714	0 # molecule nr 524
+Ion_Type3_173	8.571428571	11.428571429	9.075712571	0 # molecule nr 525
+Ion_Type1_351	9.330030571	11.428571429	9.579996571	0 # molecule nr 526
+Ion_Type1_352	9.330030571	11.428571429	8.571428571	0 # molecule nr 527
+Ion_Type3_174	8.571428571	11.428571429	11.932855429	0 # molecule nr 528
+Ion_Type1_353	9.330030571	11.428571429	12.437139429	0 # molecule nr 529
+Ion_Type1_354	9.330030571	11.428571429	11.428571429	0 # molecule nr 530
+Ion_Type3_175	8.571428571	11.428571429	14.789998286	0 # molecule nr 531
+Ion_Type1_355	9.330030571	11.428571429	15.294282286	0 # molecule nr 532
+Ion_Type1_356	9.330030571	11.428571429	14.285714286	0 # molecule nr 533
+Ion_Type3_176	8.571428571	11.428571429	17.647141143	0 # molecule nr 534
+Ion_Type1_357	9.330030571	11.428571429	18.151425143	0 # molecule nr 535
+Ion_Type1_358	9.330030571	11.428571429	17.142857143	0 # molecule nr 536
+Ion_Type3_177	8.571428571	14.285714286	0.504284000	0 # molecule nr 537
+Ion_Type1_359	9.330030571	14.285714286	1.008568000	0 # molecule nr 538
+Ion_Type1_360	9.330030571	14.285714286	0.000000000	0 # molecule nr 539
+Ion_Type3_178	8.571428571	14.285714286	3.361426857	0 # molecule nr 540
+Ion_Type1_361	9.330030571	14.285714286	3.865710857	0 # molecule nr 541
+Ion_Type1_362	9.330030571	14.285714286	2.857142857	0 # molecule nr 542
+Ion_Type3_179	8.571428571	14.285714286	6.218569714	0 # molecule nr 543
+Ion_Type1_363	9.330030571	14.285714286	6.722853714	0 # molecule nr 544
+Ion_Type1_364	9.330030571	14.285714286	5.714285714	0 # molecule nr 545
+Ion_Type3_180	8.571428571	14.285714286	9.075712571	0 # molecule nr 546
+Ion_Type1_365	9.330030571	14.285714286	9.579996571	0 # molecule nr 547
+Ion_Type1_366	9.330030571	14.285714286	8.571428571	0 # molecule nr 548
+Ion_Type3_181	8.571428571	14.285714286	11.932855429	0 # molecule nr 549
+Ion_Type1_367	9.330030571	14.285714286	12.437139429	0 # molecule nr 550
+Ion_Type1_368	9.330030571	14.285714286	11.428571429	0 # molecule nr 551
+Ion_Type3_182	8.571428571	14.285714286	14.789998286	0 # molecule nr 552
+Ion_Type1_369	9.330030571	14.285714286	15.294282286	0 # molecule nr 553
+Ion_Type1_370	9.330030571	14.285714286	14.285714286	0 # molecule nr 554
+Ion_Type3_183	8.571428571	14.285714286	17.647141143	0 # molecule nr 555
+Ion_Type1_371	9.330030571	14.285714286	18.151425143	0 # molecule nr 556
+Ion_Type1_372	9.330030571	14.285714286	17.142857143	0 # molecule nr 557
+Ion_Type3_184	8.571428571	17.142857143	0.504284000	0 # molecule nr 558
+Ion_Type1_373	9.330030571	17.142857143	1.008568000	0 # molecule nr 559
+Ion_Type1_374	9.330030571	17.142857143	0.000000000	0 # molecule nr 560
+Ion_Type3_185	8.571428571	17.142857143	3.361426857	0 # molecule nr 561
+Ion_Type1_375	9.330030571	17.142857143	3.865710857	0 # molecule nr 562
+Ion_Type1_376	9.330030571	17.142857143	2.857142857	0 # molecule nr 563
+Ion_Type3_186	8.571428571	17.142857143	6.218569714	0 # molecule nr 564
+Ion_Type1_377	9.330030571	17.142857143	6.722853714	0 # molecule nr 565
+Ion_Type1_378	9.330030571	17.142857143	5.714285714	0 # molecule nr 566
+Ion_Type3_187	8.571428571	17.142857143	9.075712571	0 # molecule nr 567
+Ion_Type1_379	9.330030571	17.142857143	9.579996571	0 # molecule nr 568
+Ion_Type1_380	9.330030571	17.142857143	8.571428571	0 # molecule nr 569
+Ion_Type3_188	8.571428571	17.142857143	11.932855429	0 # molecule nr 570
+Ion_Type1_381	9.330030571	17.142857143	12.437139429	0 # molecule nr 571
+Ion_Type1_382	9.330030571	17.142857143	11.428571429	0 # molecule nr 572
+Ion_Type3_189	8.571428571	17.142857143	14.789998286	0 # molecule nr 573
+Ion_Type1_383	9.330030571	17.142857143	15.294282286	0 # molecule nr 574
+Ion_Type1_384	9.330030571	17.142857143	14.285714286	0 # molecule nr 575
+Ion_Type3_190	8.571428571	17.142857143	17.647141143	0 # molecule nr 576
+Ion_Type1_385	9.330030571	17.142857143	18.151425143	0 # molecule nr 577
+Ion_Type1_386	9.330030571	17.142857143	17.142857143	0 # molecule nr 578
+Ion_Type3_191	11.428571429	0.000000000	0.504284000	0 # molecule nr 579
+Ion_Type1_387	12.187173429	0.000000000	1.008568000	0 # molecule nr 580
+Ion_Type1_388	12.187173429	0.000000000	0.000000000	0 # molecule nr 581
+Ion_Type3_192	11.428571429	0.000000000	3.361426857	0 # molecule nr 582
+Ion_Type1_389	12.187173429	0.000000000	3.865710857	0 # molecule nr 583
+Ion_Type1_390	12.187173429	0.000000000	2.857142857	0 # molecule nr 584
+Ion_Type3_193	11.428571429	0.000000000	6.218569714	0 # molecule nr 585
+Ion_Type1_391	12.187173429	0.000000000	6.722853714	0 # molecule nr 586
+Ion_Type1_392	12.187173429	0.000000000	5.714285714	0 # molecule nr 587
+Ion_Type3_194	11.428571429	0.000000000	9.075712571	0 # molecule nr 588
+Ion_Type1_393	12.187173429	0.000000000	9.579996571	0 # molecule nr 589
+Ion_Type1_394	12.187173429	0.000000000	8.571428571	0 # molecule nr 590
+Ion_Type3_195	11.428571429	0.000000000	11.932855429	0 # molecule nr 591
+Ion_Type1_395	12.187173429	0.000000000	12.437139429	0 # molecule nr 592
+Ion_Type1_396	12.187173429	0.000000000	11.428571429	0 # molecule nr 593
+Ion_Type3_196	11.428571429	0.000000000	14.789998286	0 # molecule nr 594
+Ion_Type1_397	12.187173429	0.000000000	15.294282286	0 # molecule nr 595
+Ion_Type1_398	12.187173429	0.000000000	14.285714286	0 # molecule nr 596
+Ion_Type3_197	11.428571429	0.000000000	17.647141143	0 # molecule nr 597
+Ion_Type1_399	12.187173429	0.000000000	18.151425143	0 # molecule nr 598
+Ion_Type1_400	12.187173429	0.000000000	17.142857143	0 # molecule nr 599
+Ion_Type3_198	11.428571429	2.857142857	0.504284000	0 # molecule nr 600
+Ion_Type1_401	12.187173429	2.857142857	1.008568000	0 # molecule nr 601
+Ion_Type1_402	12.187173429	2.857142857	0.000000000	0 # molecule nr 602
+Ion_Type3_199	11.428571429	2.857142857	6.218569714	0 # molecule nr 603
+Ion_Type1_403	12.187173429	2.857142857	6.722853714	0 # molecule nr 604
+Ion_Type1_404	12.187173429	2.857142857	5.714285714	0 # molecule nr 605
+Ion_Type3_200	11.428571429	2.857142857	9.075712571	0 # molecule nr 606
+Ion_Type1_405	12.187173429	2.857142857	9.579996571	0 # molecule nr 607
+Ion_Type1_406	12.187173429	2.857142857	8.571428571	0 # molecule nr 608
+Ion_Type3_201	11.428571429	2.857142857	11.932855429	0 # molecule nr 609
+Ion_Type1_407	12.187173429	2.857142857	12.437139429	0 # molecule nr 610
+Ion_Type1_408	12.187173429	2.857142857	11.428571429	0 # molecule nr 611
+Ion_Type3_202	11.428571429	2.857142857	14.789998286	0 # molecule nr 612
+Ion_Type1_409	12.187173429	2.857142857	15.294282286	0 # molecule nr 613
+Ion_Type1_410	12.187173429	2.857142857	14.285714286	0 # molecule nr 614
+Ion_Type3_203	11.428571429	2.857142857	17.647141143	0 # molecule nr 615
+Ion_Type1_411	12.187173429	2.857142857	18.151425143	0 # molecule nr 616
+Ion_Type1_412	12.187173429	2.857142857	17.142857143	0 # molecule nr 617
+Ion_Type3_204	11.428571429	5.714285714	0.504284000	0 # molecule nr 618
+Ion_Type1_413	12.187173429	5.714285714	1.008568000	0 # molecule nr 619
+Ion_Type1_414	12.187173429	5.714285714	0.000000000	0 # molecule nr 620
+Ion_Type1_415	12.187173429	5.714285714	3.865710857	0 # molecule nr 621
+Ion_Type1_416	12.187173429	5.714285714	2.857142857	0 # molecule nr 622
+Ion_Type3_205	11.428571429	5.714285714	6.218569714	0 # molecule nr 623
+Ion_Type1_417	12.187173429	5.714285714	6.722853714	0 # molecule nr 624
+Ion_Type1_418	12.187173429	5.714285714	5.714285714	0 # molecule nr 625
+Ion_Type3_206	11.428571429	5.714285714	9.075712571	0 # molecule nr 626
+Ion_Type1_419	12.187173429	5.714285714	9.579996571	0 # molecule nr 627
+Ion_Type1_420	12.187173429	5.714285714	8.571428571	0 # molecule nr 628
+Ion_Type3_207	11.428571429	5.714285714	11.932855429	0 # molecule nr 629
+Ion_Type1_421	12.187173429	5.714285714	12.437139429	0 # molecule nr 630
+Ion_Type1_422	12.187173429	5.714285714	11.428571429	0 # molecule nr 631
+Ion_Type3_208	11.428571429	5.714285714	14.789998286	0 # molecule nr 632
+Ion_Type1_423	12.187173429	5.714285714	15.294282286	0 # molecule nr 633
+Ion_Type1_424	12.187173429	5.714285714	14.285714286	0 # molecule nr 634
+Ion_Type3_209	11.428571429	5.714285714	17.647141143	0 # molecule nr 635
+Ion_Type1_425	12.187173429	5.714285714	18.151425143	0 # molecule nr 636
+Ion_Type1_426	12.187173429	5.714285714	17.142857143	0 # molecule nr 637
+Ion_Type3_210	11.428571429	8.571428571	0.504284000	0 # molecule nr 638
+Ion_Type1_427	12.187173429	8.571428571	1.008568000	0 # molecule nr 639
+Ion_Type1_428	12.187173429	8.571428571	0.000000000	0 # molecule nr 640
+Ion_Type3_211	11.428571429	8.571428571	3.361426857	0 # molecule nr 641
+Ion_Type1_429	12.187173429	8.571428571	3.865710857	0 # molecule nr 642
+Ion_Type1_430	12.187173429	8.571428571	2.857142857	0 # molecule nr 643
+Ion_Type3_212	11.428571429	8.571428571	6.218569714	0 # molecule nr 644
+Ion_Type1_431	12.187173429	8.571428571	6.722853714	0 # molecule nr 645
+Ion_Type1_432	12.187173429	8.571428571	5.714285714	0 # molecule nr 646
+Ion_Type3_213	11.428571429	8.571428571	9.075712571	0 # molecule nr 647
+Ion_Type1_433	12.187173429	8.571428571	9.579996571	0 # molecule nr 648
+Ion_Type1_434	12.187173429	8.571428571	8.571428571	0 # molecule nr 649
+Ion_Type3_214	11.428571429	8.571428571	11.932855429	0 # molecule nr 650
+Ion_Type1_435	12.187173429	8.571428571	12.437139429	0 # molecule nr 651
+Ion_Type1_436	12.187173429	8.571428571	11.428571429	0 # molecule nr 652
+Ion_Type3_215	11.428571429	8.571428571	14.789998286	0 # molecule nr 653
+Ion_Type1_437	12.187173429	8.571428571	15.294282286	0 # molecule nr 654
+Ion_Type1_438	12.187173429	8.571428571	14.285714286	0 # molecule nr 655
+Ion_Type3_216	11.428571429	8.571428571	17.647141143	0 # molecule nr 656
+Ion_Type1_439	12.187173429	8.571428571	18.151425143	0 # molecule nr 657
+Ion_Type1_440	12.187173429	8.571428571	17.142857143	0 # molecule nr 658
+Ion_Type3_217	11.428571429	11.428571429	0.504284000	0 # molecule nr 659
+Ion_Type1_441	12.187173429	11.428571429	1.008568000	0 # molecule nr 660
+Ion_Type1_442	12.187173429	11.428571429	0.000000000	0 # molecule nr 661
+Ion_Type3_218	11.428571429	11.428571429	3.361426857	0 # molecule nr 662
+Ion_Type1_443	12.187173429	11.428571429	3.865710857	0 # molecule nr 663
+Ion_Type1_444	12.187173429	11.428571429	2.857142857	0 # molecule nr 664
+Ion_Type3_219	11.428571429	11.428571429	6.218569714	0 # molecule nr 665
+Ion_Type1_445	12.187173429	11.428571429	6.722853714	0 # molecule nr 666
+Ion_Type1_446	12.187173429	11.428571429	5.714285714	0 # molecule nr 667
+Ion_Type3_220	11.428571429	11.428571429	9.075712571	0 # molecule nr 668
+Ion_Type1_447	12.187173429	11.428571429	9.579996571	0 # molecule nr 669
+Ion_Type1_448	12.187173429	11.428571429	8.571428571	0 # molecule nr 670
+Ion_Type3_221	11.428571429	11.428571429	11.932855429	0 # molecule nr 671
+Ion_Type1_449	12.187173429	11.428571429	12.437139429	0 # molecule nr 672
+Ion_Type1_450	12.187173429	11.428571429	11.428571429	0 # molecule nr 673
+Ion_Type3_222	11.428571429	11.428571429	14.789998286	0 # molecule nr 674
+Ion_Type1_451	12.187173429	11.428571429	15.294282286	0 # molecule nr 675
+Ion_Type1_452	12.187173429	11.428571429	14.285714286	0 # molecule nr 676
+Ion_Type3_223	11.428571429	11.428571429	17.647141143	0 # molecule nr 677
+Ion_Type1_453	12.187173429	11.428571429	18.151425143	0 # molecule nr 678
+Ion_Type1_454	12.187173429	11.428571429	17.142857143	0 # molecule nr 679
+Ion_Type3_224	11.428571429	14.285714286	0.504284000	0 # molecule nr 680
+Ion_Type1_455	12.187173429	14.285714286	1.008568000	0 # molecule nr 681
+Ion_Type1_456	12.187173429	14.285714286	0.000000000	0 # molecule nr 682
+Ion_Type3_225	11.428571429	14.285714286	3.361426857	0 # molecule nr 683
+Ion_Type1_457	12.187173429	14.285714286	3.865710857	0 # molecule nr 684
+Ion_Type1_458	12.187173429	14.285714286	2.857142857	0 # molecule nr 685
+Ion_Type3_226	11.428571429	14.285714286	6.218569714	0 # molecule nr 686
+Ion_Type1_459	12.187173429	14.285714286	6.722853714	0 # molecule nr 687
+Ion_Type1_460	12.187173429	14.285714286	5.714285714	0 # molecule nr 688
+Ion_Type3_227	11.428571429	14.285714286	9.075712571	0 # molecule nr 689
+Ion_Type1_461	12.187173429	14.285714286	9.579996571	0 # molecule nr 690
+Ion_Type1_462	12.187173429	14.285714286	8.571428571	0 # molecule nr 691
+Ion_Type3_228	11.428571429	14.285714286	11.932855429	0 # molecule nr 692
+Ion_Type1_463	12.187173429	14.285714286	12.437139429	0 # molecule nr 693
+Ion_Type1_464	12.187173429	14.285714286	11.428571429	0 # molecule nr 694
+Ion_Type3_229	11.428571429	14.285714286	14.789998286	0 # molecule nr 695
+Ion_Type1_465	12.187173429	14.285714286	15.294282286	0 # molecule nr 696
+Ion_Type1_466	12.187173429	14.285714286	14.285714286	0 # molecule nr 697
+Ion_Type3_230	11.428571429	14.285714286	17.647141143	0 # molecule nr 698
+Ion_Type1_467	12.187173429	14.285714286	18.151425143	0 # molecule nr 699
+Ion_Type1_468	12.187173429	14.285714286	17.142857143	0 # molecule nr 700
+Ion_Type3_231	11.428571429	17.142857143	0.504284000	0 # molecule nr 701
+Ion_Type1_469	12.187173429	17.142857143	1.008568000	0 # molecule nr 702
+Ion_Type1_470	12.187173429	17.142857143	0.000000000	0 # molecule nr 703
+Ion_Type3_232	11.428571429	17.142857143	3.361426857	0 # molecule nr 704
+Ion_Type1_471	12.187173429	17.142857143	3.865710857	0 # molecule nr 705
+Ion_Type1_472	12.187173429	17.142857143	2.857142857	0 # molecule nr 706
+Ion_Type3_233	11.428571429	17.142857143	6.218569714	0 # molecule nr 707
+Ion_Type1_473	12.187173429	17.142857143	6.722853714	0 # molecule nr 708
+Ion_Type1_474	12.187173429	17.142857143	5.714285714	0 # molecule nr 709
+Ion_Type3_234	11.428571429	17.142857143	9.075712571	0 # molecule nr 710
+Ion_Type1_475	12.187173429	17.142857143	9.579996571	0 # molecule nr 711
+Ion_Type1_476	12.187173429	17.142857143	8.571428571	0 # molecule nr 712
+Ion_Type3_235	11.428571429	17.142857143	11.932855429	0 # molecule nr 713
+Ion_Type1_477	12.187173429	17.142857143	12.437139429	0 # molecule nr 714
+Ion_Type1_478	12.187173429	17.142857143	11.428571429	0 # molecule nr 715
+Ion_Type3_236	11.428571429	17.142857143	14.789998286	0 # molecule nr 716
+Ion_Type1_479	12.187173429	17.142857143	15.294282286	0 # molecule nr 717
+Ion_Type1_480	12.187173429	17.142857143	14.285714286	0 # molecule nr 718
+Ion_Type3_237	11.428571429	17.142857143	17.647141143	0 # molecule nr 719
+Ion_Type1_481	12.187173429	17.142857143	18.151425143	0 # molecule nr 720
+Ion_Type1_482	12.187173429	17.142857143	17.142857143	0 # molecule nr 721
+Ion_Type3_238	14.285714286	0.000000000	0.504284000	0 # molecule nr 722
+Ion_Type1_483	15.044316286	0.000000000	1.008568000	0 # molecule nr 723
+Ion_Type1_484	15.044316286	0.000000000	0.000000000	0 # molecule nr 724
+Ion_Type3_239	14.285714286	0.000000000	3.361426857	0 # molecule nr 725
+Ion_Type1_485	15.044316286	0.000000000	3.865710857	0 # molecule nr 726
+Ion_Type1_486	15.044316286	0.000000000	2.857142857	0 # molecule nr 727
+Ion_Type3_240	14.285714286	0.000000000	6.218569714	0 # molecule nr 728
+Ion_Type1_487	15.044316286	0.000000000	6.722853714	0 # molecule nr 729
+Ion_Type1_488	15.044316286	0.000000000	5.714285714	0 # molecule nr 730
+Ion_Type3_241	14.285714286	0.000000000	9.075712571	0 # molecule nr 731
+Ion_Type1_489	15.044316286	0.000000000	9.579996571	0 # molecule nr 732
+Ion_Type1_490	15.044316286	0.000000000	8.571428571	0 # molecule nr 733
+Ion_Type3_242	14.285714286	0.000000000	11.932855429	0 # molecule nr 734
+Ion_Type1_491	15.044316286	0.000000000	12.437139429	0 # molecule nr 735
+Ion_Type1_492	15.044316286	0.000000000	11.428571429	0 # molecule nr 736
+Ion_Type3_243	14.285714286	0.000000000	14.789998286	0 # molecule nr 737
+Ion_Type1_493	15.044316286	0.000000000	15.294282286	0 # molecule nr 738
+Ion_Type1_494	15.044316286	0.000000000	14.285714286	0 # molecule nr 739
+Ion_Type3_244	14.285714286	0.000000000	17.647141143	0 # molecule nr 740
+Ion_Type1_495	15.044316286	0.000000000	18.151425143	0 # molecule nr 741
+Ion_Type1_496	15.044316286	0.000000000	17.142857143	0 # molecule nr 742
+Ion_Type3_245	14.285714286	2.857142857	0.504284000	0 # molecule nr 743
+Ion_Type1_497	15.044316286	2.857142857	1.008568000	0 # molecule nr 744
+Ion_Type1_498	15.044316286	2.857142857	0.000000000	0 # molecule nr 745
+Ion_Type3_246	14.285714286	2.857142857	3.361426857	0 # molecule nr 746
+Ion_Type1_499	15.044316286	2.857142857	3.865710857	0 # molecule nr 747
+Ion_Type1_500	15.044316286	2.857142857	2.857142857	0 # molecule nr 748
+Ion_Type3_247	14.285714286	2.857142857	6.218569714	0 # molecule nr 749
+Ion_Type1_501	15.044316286	2.857142857	6.722853714	0 # molecule nr 750
+Ion_Type1_502	15.044316286	2.857142857	5.714285714	0 # molecule nr 751
+Ion_Type3_248	14.285714286	2.857142857	9.075712571	0 # molecule nr 752
+Ion_Type1_503	15.044316286	2.857142857	9.579996571	0 # molecule nr 753
+Ion_Type1_504	15.044316286	2.857142857	8.571428571	0 # molecule nr 754
+Ion_Type3_249	14.285714286	2.857142857	11.932855429	0 # molecule nr 755
+Ion_Type1_505	15.044316286	2.857142857	12.437139429	0 # molecule nr 756
+Ion_Type1_506	15.044316286	2.857142857	11.428571429	0 # molecule nr 757
+Ion_Type3_250	14.285714286	2.857142857	14.789998286	0 # molecule nr 758
+Ion_Type1_507	15.044316286	2.857142857	15.294282286	0 # molecule nr 759
+Ion_Type1_508	15.044316286	2.857142857	14.285714286	0 # molecule nr 760
+Ion_Type3_251	14.285714286	2.857142857	17.647141143	0 # molecule nr 761
+Ion_Type1_509	15.044316286	2.857142857	18.151425143	0 # molecule nr 762
+Ion_Type1_510	15.044316286	2.857142857	17.142857143	0 # molecule nr 763
+Ion_Type3_252	14.285714286	5.714285714	0.504284000	0 # molecule nr 764
+Ion_Type1_511	15.044316286	5.714285714	1.008568000	0 # molecule nr 765
+Ion_Type1_512	15.044316286	5.714285714	0.000000000	0 # molecule nr 766
+Ion_Type3_253	14.285714286	5.714285714	3.361426857	0 # molecule nr 767
+Ion_Type1_513	15.044316286	5.714285714	3.865710857	0 # molecule nr 768
+Ion_Type1_514	15.044316286	5.714285714	2.857142857	0 # molecule nr 769
+Ion_Type3_254	14.285714286	5.714285714	6.218569714	0 # molecule nr 770
+Ion_Type1_515	15.044316286	5.714285714	6.722853714	0 # molecule nr 771
+Ion_Type1_516	15.044316286	5.714285714	5.714285714	0 # molecule nr 772
+Ion_Type3_255	14.285714286	5.714285714	9.075712571	0 # molecule nr 773
+Ion_Type1_517	15.044316286	5.714285714	9.579996571	0 # molecule nr 774
+Ion_Type1_518	15.044316286	5.714285714	8.571428571	0 # molecule nr 775
+Ion_Type3_256	14.285714286	5.714285714	11.932855429	0 # molecule nr 776
+Ion_Type1_519	15.044316286	5.714285714	12.437139429	0 # molecule nr 777
+Ion_Type1_520	15.044316286	5.714285714	11.428571429	0 # molecule nr 778
+Ion_Type3_257	14.285714286	5.714285714	14.789998286	0 # molecule nr 779
+Ion_Type1_521	15.044316286	5.714285714	15.294282286	0 # molecule nr 780
+Ion_Type1_522	15.044316286	5.714285714	14.285714286	0 # molecule nr 781
+Ion_Type3_258	14.285714286	5.714285714	17.647141143	0 # molecule nr 782
+Ion_Type1_523	15.044316286	5.714285714	18.151425143	0 # molecule nr 783
+Ion_Type1_524	15.044316286	5.714285714	17.142857143	0 # molecule nr 784
+Ion_Type3_259	14.285714286	8.571428571	0.504284000	0 # molecule nr 785
+Ion_Type1_525	15.044316286	8.571428571	1.008568000	0 # molecule nr 786
+Ion_Type1_526	15.044316286	8.571428571	0.000000000	0 # molecule nr 787
+Ion_Type3_260	14.285714286	8.571428571	3.361426857	0 # molecule nr 788
+Ion_Type1_527	15.044316286	8.571428571	3.865710857	0 # molecule nr 789
+Ion_Type1_528	15.044316286	8.571428571	2.857142857	0 # molecule nr 790
+Ion_Type3_261	14.285714286	8.571428571	6.218569714	0 # molecule nr 791
+Ion_Type1_529	15.044316286	8.571428571	6.722853714	0 # molecule nr 792
+Ion_Type1_530	15.044316286	8.571428571	5.714285714	0 # molecule nr 793
+Ion_Type3_262	14.285714286	8.571428571	9.075712571	0 # molecule nr 794
+Ion_Type1_531	15.044316286	8.571428571	9.579996571	0 # molecule nr 795
+Ion_Type1_532	15.044316286	8.571428571	8.571428571	0 # molecule nr 796
+Ion_Type3_263	14.285714286	8.571428571	11.932855429	0 # molecule nr 797
+Ion_Type1_533	15.044316286	8.571428571	12.437139429	0 # molecule nr 798
+Ion_Type1_534	15.044316286	8.571428571	11.428571429	0 # molecule nr 799
+Ion_Type3_264	14.285714286	8.571428571	14.789998286	0 # molecule nr 800
+Ion_Type1_535	15.044316286	8.571428571	15.294282286	0 # molecule nr 801
+Ion_Type1_536	15.044316286	8.571428571	14.285714286	0 # molecule nr 802
+Ion_Type3_265	14.285714286	8.571428571	17.647141143	0 # molecule nr 803
+Ion_Type1_537	15.044316286	8.571428571	18.151425143	0 # molecule nr 804
+Ion_Type1_538	15.044316286	8.571428571	17.142857143	0 # molecule nr 805
+Ion_Type3_266	14.285714286	11.428571429	0.504284000	0 # molecule nr 806
+Ion_Type1_539	15.044316286	11.428571429	1.008568000	0 # molecule nr 807
+Ion_Type1_540	15.044316286	11.428571429	0.000000000	0 # molecule nr 808
+Ion_Type3_267	14.285714286	11.428571429	3.361426857	0 # molecule nr 809
+Ion_Type1_541	15.044316286	11.428571429	3.865710857	0 # molecule nr 810
+Ion_Type1_542	15.044316286	11.428571429	2.857142857	0 # molecule nr 811
+Ion_Type3_268	14.285714286	11.428571429	6.218569714	0 # molecule nr 812
+Ion_Type1_543	15.044316286	11.428571429	6.722853714	0 # molecule nr 813
+Ion_Type1_544	15.044316286	11.428571429	5.714285714	0 # molecule nr 814
+Ion_Type3_269	14.285714286	11.428571429	9.075712571	0 # molecule nr 815
+Ion_Type1_545	15.044316286	11.428571429	9.579996571	0 # molecule nr 816
+Ion_Type1_546	15.044316286	11.428571429	8.571428571	0 # molecule nr 817
+Ion_Type3_270	14.285714286	11.428571429	11.932855429	0 # molecule nr 818
+Ion_Type1_547	15.044316286	11.428571429	12.437139429	0 # molecule nr 819
+Ion_Type1_548	15.044316286	11.428571429	11.428571429	0 # molecule nr 820
+Ion_Type3_271	14.285714286	11.428571429	14.789998286	0 # molecule nr 821
+Ion_Type1_549	15.044316286	11.428571429	15.294282286	0 # molecule nr 822
+Ion_Type1_550	15.044316286	11.428571429	14.285714286	0 # molecule nr 823
+Ion_Type3_272	14.285714286	11.428571429	17.647141143	0 # molecule nr 824
+Ion_Type1_551	15.044316286	11.428571429	18.151425143	0 # molecule nr 825
+Ion_Type1_552	15.044316286	11.428571429	17.142857143	0 # molecule nr 826
+Ion_Type3_273	14.285714286	14.285714286	0.504284000	0 # molecule nr 827
+Ion_Type1_553	15.044316286	14.285714286	1.008568000	0 # molecule nr 828
+Ion_Type1_554	15.044316286	14.285714286	0.000000000	0 # molecule nr 829
+Ion_Type3_274	14.285714286	14.285714286	3.361426857	0 # molecule nr 830
+Ion_Type1_555	15.044316286	14.285714286	3.865710857	0 # molecule nr 831
+Ion_Type1_556	15.044316286	14.285714286	2.857142857	0 # molecule nr 832
+Ion_Type3_275	14.285714286	14.285714286	6.218569714	0 # molecule nr 833
+Ion_Type1_557	15.044316286	14.285714286	6.722853714	0 # molecule nr 834
+Ion_Type1_558	15.044316286	14.285714286	5.714285714	0 # molecule nr 835
+Ion_Type3_276	14.285714286	14.285714286	9.075712571	0 # molecule nr 836
+Ion_Type1_559	15.044316286	14.285714286	9.579996571	0 # molecule nr 837
+Ion_Type1_560	15.044316286	14.285714286	8.571428571	0 # molecule nr 838
+Ion_Type3_277	14.285714286	14.285714286	11.932855429	0 # molecule nr 839
+Ion_Type1_561	15.044316286	14.285714286	12.437139429	0 # molecule nr 840
+Ion_Type1_562	15.044316286	14.285714286	11.428571429	0 # molecule nr 841
+Ion_Type3_278	14.285714286	14.285714286	14.789998286	0 # molecule nr 842
+Ion_Type1_563	15.044316286	14.285714286	15.294282286	0 # molecule nr 843
+Ion_Type1_564	15.044316286	14.285714286	14.285714286	0 # molecule nr 844
+Ion_Type3_279	14.285714286	14.285714286	17.647141143	0 # molecule nr 845
+Ion_Type1_565	15.044316286	14.285714286	18.151425143	0 # molecule nr 846
+Ion_Type1_566	15.044316286	14.285714286	17.142857143	0 # molecule nr 847
+Ion_Type3_280	14.285714286	17.142857143	0.504284000	0 # molecule nr 848
+Ion_Type1_567	15.044316286	17.142857143	1.008568000	0 # molecule nr 849
+Ion_Type1_568	15.044316286	17.142857143	0.000000000	0 # molecule nr 850
+Ion_Type3_281	14.285714286	17.142857143	3.361426857	0 # molecule nr 851
+Ion_Type1_569	15.044316286	17.142857143	3.865710857	0 # molecule nr 852
+Ion_Type1_570	15.044316286	17.142857143	2.857142857	0 # molecule nr 853
+Ion_Type3_282	14.285714286	17.142857143	6.218569714	0 # molecule nr 854
+Ion_Type1_571	15.044316286	17.142857143	6.722853714	0 # molecule nr 855
+Ion_Type1_572	15.044316286	17.142857143	5.714285714	0 # molecule nr 856
+Ion_Type3_283	14.285714286	17.142857143	9.075712571	0 # molecule nr 857
+Ion_Type1_573	15.044316286	17.142857143	9.579996571	0 # molecule nr 858
+Ion_Type1_574	15.044316286	17.142857143	8.571428571	0 # molecule nr 859
+Ion_Type3_284	14.285714286	17.142857143	11.932855429	0 # molecule nr 860
+Ion_Type1_575	15.044316286	17.142857143	12.437139429	0 # molecule nr 861
+Ion_Type1_576	15.044316286	17.142857143	11.428571429	0 # molecule nr 862
+Ion_Type3_285	14.285714286	17.142857143	14.789998286	0 # molecule nr 863
+Ion_Type1_577	15.044316286	17.142857143	15.294282286	0 # molecule nr 864
+Ion_Type1_578	15.044316286	17.142857143	14.285714286	0 # molecule nr 865
+Ion_Type3_286	14.285714286	17.142857143	17.647141143	0 # molecule nr 866
+Ion_Type1_579	15.044316286	17.142857143	18.151425143	0 # molecule nr 867
+Ion_Type1_580	15.044316286	17.142857143	17.142857143	0 # molecule nr 868
+Ion_Type3_287	17.142857143	0.000000000	0.504284000	0 # molecule nr 869
+Ion_Type1_581	17.901459143	0.000000000	1.008568000	0 # molecule nr 870
+Ion_Type1_582	17.901459143	0.000000000	0.000000000	0 # molecule nr 871
+Ion_Type3_288	17.142857143	0.000000000	3.361426857	0 # molecule nr 872
+Ion_Type1_583	17.901459143	0.000000000	3.865710857	0 # molecule nr 873
+Ion_Type1_584	17.901459143	0.000000000	2.857142857	0 # molecule nr 874
+Ion_Type3_289	17.142857143	0.000000000	6.218569714	0 # molecule nr 875
+Ion_Type1_585	17.901459143	0.000000000	6.722853714	0 # molecule nr 876
+Ion_Type1_586	17.901459143	0.000000000	5.714285714	0 # molecule nr 877
+Ion_Type3_290	17.142857143	0.000000000	9.075712571	0 # molecule nr 878
+Ion_Type1_587	17.901459143	0.000000000	9.579996571	0 # molecule nr 879
+Ion_Type1_588	17.901459143	0.000000000	8.571428571	0 # molecule nr 880
+Ion_Type3_291	17.142857143	0.000000000	11.932855429	0 # molecule nr 881
+Ion_Type1_589	17.901459143	0.000000000	12.437139429	0 # molecule nr 882
+Ion_Type1_590	17.901459143	0.000000000	11.428571429	0 # molecule nr 883
+Ion_Type3_292	17.142857143	0.000000000	14.789998286	0 # molecule nr 884
+Ion_Type1_591	17.901459143	0.000000000	15.294282286	0 # molecule nr 885
+Ion_Type1_592	17.901459143	0.000000000	14.285714286	0 # molecule nr 886
+Ion_Type3_293	17.142857143	0.000000000	17.647141143	0 # molecule nr 887
+Ion_Type1_593	17.901459143	0.000000000	18.151425143	0 # molecule nr 888
+Ion_Type1_594	17.901459143	0.000000000	17.142857143	0 # molecule nr 889
+Ion_Type3_294	17.142857143	2.857142857	0.504284000	0 # molecule nr 890
+Ion_Type1_595	17.901459143	2.857142857	1.008568000	0 # molecule nr 891
+Ion_Type1_596	17.901459143	2.857142857	0.000000000	0 # molecule nr 892
+Ion_Type3_295	17.142857143	2.857142857	3.361426857	0 # molecule nr 893
+Ion_Type1_597	17.901459143	2.857142857	3.865710857	0 # molecule nr 894
+Ion_Type1_598	17.901459143	2.857142857	2.857142857	0 # molecule nr 895
+Ion_Type3_296	17.142857143	2.857142857	6.218569714	0 # molecule nr 896
+Ion_Type1_599	17.901459143	2.857142857	6.722853714	0 # molecule nr 897
+Ion_Type1_600	17.901459143	2.857142857	5.714285714	0 # molecule nr 898
+Ion_Type3_297	17.142857143	2.857142857	9.075712571	0 # molecule nr 899
+Ion_Type1_601	17.901459143	2.857142857	9.579996571	0 # molecule nr 900
+Ion_Type1_602	17.901459143	2.857142857	8.571428571	0 # molecule nr 901
+Ion_Type3_298	17.142857143	2.857142857	11.932855429	0 # molecule nr 902
+Ion_Type1_603	17.901459143	2.857142857	12.437139429	0 # molecule nr 903
+Ion_Type1_604	17.901459143	2.857142857	11.428571429	0 # molecule nr 904
+Ion_Type3_299	17.142857143	2.857142857	14.789998286	0 # molecule nr 905
+Ion_Type1_605	17.901459143	2.857142857	15.294282286	0 # molecule nr 906
+Ion_Type1_606	17.901459143	2.857142857	14.285714286	0 # molecule nr 907
+Ion_Type3_300	17.142857143	2.857142857	17.647141143	0 # molecule nr 908
+Ion_Type1_607	17.901459143	2.857142857	18.151425143	0 # molecule nr 909
+Ion_Type1_608	17.901459143	2.857142857	17.142857143	0 # molecule nr 910
+Ion_Type3_301	17.142857143	5.714285714	0.504284000	0 # molecule nr 911
+Ion_Type1_609	17.901459143	5.714285714	1.008568000	0 # molecule nr 912
+Ion_Type1_610	17.901459143	5.714285714	0.000000000	0 # molecule nr 913
+Ion_Type3_302	17.142857143	5.714285714	3.361426857	0 # molecule nr 914
+Ion_Type1_611	17.901459143	5.714285714	3.865710857	0 # molecule nr 915
+Ion_Type1_612	17.901459143	5.714285714	2.857142857	0 # molecule nr 916
+Ion_Type3_303	17.142857143	5.714285714	6.218569714	0 # molecule nr 917
+Ion_Type1_613	17.901459143	5.714285714	6.722853714	0 # molecule nr 918
+Ion_Type1_614	17.901459143	5.714285714	5.714285714	0 # molecule nr 919
+Ion_Type3_304	17.142857143	5.714285714	9.075712571	0 # molecule nr 920
+Ion_Type1_615	17.901459143	5.714285714	9.579996571	0 # molecule nr 921
+Ion_Type1_616	17.901459143	5.714285714	8.571428571	0 # molecule nr 922
+Ion_Type3_305	17.142857143	5.714285714	11.932855429	0 # molecule nr 923
+Ion_Type1_617	17.901459143	5.714285714	12.437139429	0 # molecule nr 924
+Ion_Type1_618	17.901459143	5.714285714	11.428571429	0 # molecule nr 925
+Ion_Type3_306	17.142857143	5.714285714	14.789998286	0 # molecule nr 926
+Ion_Type1_619	17.901459143	5.714285714	15.294282286	0 # molecule nr 927
+Ion_Type1_620	17.901459143	5.714285714	14.285714286	0 # molecule nr 928
+Ion_Type3_307	17.142857143	5.714285714	17.647141143	0 # molecule nr 929
+Ion_Type1_621	17.901459143	5.714285714	18.151425143	0 # molecule nr 930
+Ion_Type1_622	17.901459143	5.714285714	17.142857143	0 # molecule nr 931
+Ion_Type3_308	17.142857143	8.571428571	0.504284000	0 # molecule nr 932
+Ion_Type1_623	17.901459143	8.571428571	1.008568000	0 # molecule nr 933
+Ion_Type1_624	17.901459143	8.571428571	0.000000000	0 # molecule nr 934
+Ion_Type3_309	17.142857143	8.571428571	3.361426857	0 # molecule nr 935
+Ion_Type1_625	17.901459143	8.571428571	3.865710857	0 # molecule nr 936
+Ion_Type1_626	17.901459143	8.571428571	2.857142857	0 # molecule nr 937
+Ion_Type3_310	17.142857143	8.571428571	6.218569714	0 # molecule nr 938
+Ion_Type1_627	17.901459143	8.571428571	6.722853714	0 # molecule nr 939
+Ion_Type1_628	17.901459143	8.571428571	5.714285714	0 # molecule nr 940
+Ion_Type3_311	17.142857143	8.571428571	9.075712571	0 # molecule nr 941
+Ion_Type1_629	17.901459143	8.571428571	9.579996571	0 # molecule nr 942
+Ion_Type1_630	17.901459143	8.571428571	8.571428571	0 # molecule nr 943
+Ion_Type3_312	17.142857143	8.571428571	11.932855429	0 # molecule nr 944
+Ion_Type1_631	17.901459143	8.571428571	12.437139429	0 # molecule nr 945
+Ion_Type1_632	17.901459143	8.571428571	11.428571429	0 # molecule nr 946
+Ion_Type3_313	17.142857143	8.571428571	14.789998286	0 # molecule nr 947
+Ion_Type1_633	17.901459143	8.571428571	15.294282286	0 # molecule nr 948
+Ion_Type1_634	17.901459143	8.571428571	14.285714286	0 # molecule nr 949
+Ion_Type3_314	17.142857143	8.571428571	17.647141143	0 # molecule nr 950
+Ion_Type1_635	17.901459143	8.571428571	18.151425143	0 # molecule nr 951
+Ion_Type1_636	17.901459143	8.571428571	17.142857143	0 # molecule nr 952
+Ion_Type3_315	17.142857143	11.428571429	0.504284000	0 # molecule nr 953
+Ion_Type1_637	17.901459143	11.428571429	1.008568000	0 # molecule nr 954
+Ion_Type1_638	17.901459143	11.428571429	0.000000000	0 # molecule nr 955
+Ion_Type3_316	17.142857143	11.428571429	3.361426857	0 # molecule nr 956
+Ion_Type1_639	17.901459143	11.428571429	3.865710857	0 # molecule nr 957
+Ion_Type1_640	17.901459143	11.428571429	2.857142857	0 # molecule nr 958
+Ion_Type3_317	17.142857143	11.428571429	6.218569714	0 # molecule nr 959
+Ion_Type1_641	17.901459143	11.428571429	6.722853714	0 # molecule nr 960
+Ion_Type1_642	17.901459143	11.428571429	5.714285714	0 # molecule nr 961
+Ion_Type3_318	17.142857143	11.428571429	9.075712571	0 # molecule nr 962
+Ion_Type1_643	17.901459143	11.428571429	9.579996571	0 # molecule nr 963
+Ion_Type1_644	17.901459143	11.428571429	8.571428571	0 # molecule nr 964
+Ion_Type3_319	17.142857143	11.428571429	11.932855429	0 # molecule nr 965
+Ion_Type1_645	17.901459143	11.428571429	12.437139429	0 # molecule nr 966
+Ion_Type1_646	17.901459143	11.428571429	11.428571429	0 # molecule nr 967
+Ion_Type3_320	17.142857143	11.428571429	14.789998286	0 # molecule nr 968
+Ion_Type1_647	17.901459143	11.428571429	15.294282286	0 # molecule nr 969
+Ion_Type1_648	17.901459143	11.428571429	14.285714286	0 # molecule nr 970
+Ion_Type3_321	17.142857143	11.428571429	17.647141143	0 # molecule nr 971
+Ion_Type1_649	17.901459143	11.428571429	18.151425143	0 # molecule nr 972
+Ion_Type1_650	17.901459143	11.428571429	17.142857143	0 # molecule nr 973
+Ion_Type3_322	17.142857143	14.285714286	0.504284000	0 # molecule nr 974
+Ion_Type1_651	17.901459143	14.285714286	1.008568000	0 # molecule nr 975
+Ion_Type1_652	17.901459143	14.285714286	0.000000000	0 # molecule nr 976
+Ion_Type3_323	17.142857143	14.285714286	3.361426857	0 # molecule nr 977
+Ion_Type1_653	17.901459143	14.285714286	3.865710857	0 # molecule nr 978
+Ion_Type1_654	17.901459143	14.285714286	2.857142857	0 # molecule nr 979
+Ion_Type3_324	17.142857143	14.285714286	6.218569714	0 # molecule nr 980
+Ion_Type1_655	17.901459143	14.285714286	6.722853714	0 # molecule nr 981
+Ion_Type1_656	17.901459143	14.285714286	5.714285714	0 # molecule nr 982
+Ion_Type3_325	17.142857143	14.285714286	9.075712571	0 # molecule nr 983
+Ion_Type1_657	17.901459143	14.285714286	9.579996571	0 # molecule nr 984
+Ion_Type1_658	17.901459143	14.285714286	8.571428571	0 # molecule nr 985
+Ion_Type3_326	17.142857143	14.285714286	11.932855429	0 # molecule nr 986
+Ion_Type1_659	17.901459143	14.285714286	12.437139429	0 # molecule nr 987
+Ion_Type1_660	17.901459143	14.285714286	11.428571429	0 # molecule nr 988
+Ion_Type3_327	17.142857143	14.285714286	14.789998286	0 # molecule nr 989
+Ion_Type1_661	17.901459143	14.285714286	15.294282286	0 # molecule nr 990
+Ion_Type1_662	17.901459143	14.285714286	14.285714286	0 # molecule nr 991
+Ion_Type3_328	17.142857143	14.285714286	17.647141143	0 # molecule nr 992
+Ion_Type1_663	17.901459143	14.285714286	18.151425143	0 # molecule nr 993
+Ion_Type1_664	17.901459143	14.285714286	17.142857143	0 # molecule nr 994
+Ion_Type3_329	17.142857143	17.142857143	0.504284000	0 # molecule nr 995
+Ion_Type1_665	17.901459143	17.142857143	1.008568000	0 # molecule nr 996
+Ion_Type1_666	17.901459143	17.142857143	0.000000000	0 # molecule nr 997
+Ion_Type3_330	17.142857143	17.142857143	3.361426857	0 # molecule nr 998
+Ion_Type1_667	17.901459143	17.142857143	3.865710857	0 # molecule nr 999
+Ion_Type1_668	17.901459143	17.142857143	2.857142857	0 # molecule nr 1000
+Ion_Type3_331	17.142857143	17.142857143	6.218569714	0 # molecule nr 1001
+Ion_Type1_669	17.901459143	17.142857143	6.722853714	0 # molecule nr 1002
+Ion_Type1_670	17.901459143	17.142857143	5.714285714	0 # molecule nr 1003
+Ion_Type3_332	17.142857143	17.142857143	9.075712571	0 # molecule nr 1004
+Ion_Type1_671	17.901459143	17.142857143	9.579996571	0 # molecule nr 1005
+Ion_Type1_672	17.901459143	17.142857143	8.571428571	0 # molecule nr 1006
+Ion_Type3_333	17.142857143	17.142857143	11.932855429	0 # molecule nr 1007
+Ion_Type1_673	17.901459143	17.142857143	12.437139429	0 # molecule nr 1008
+Ion_Type1_674	17.901459143	17.142857143	11.428571429	0 # molecule nr 1009
+Ion_Type3_334	17.142857143	17.142857143	14.789998286	0 # molecule nr 1010
+Ion_Type1_675	17.901459143	17.142857143	15.294282286	0 # molecule nr 1011
+Ion_Type1_676	17.901459143	17.142857143	14.285714286	0 # molecule nr 1012
+Ion_Type3_335	17.142857143	17.142857143	17.647141143	0 # molecule nr 1013
+Ion_Type1_677	17.901459143	17.142857143	18.151425143	0 # molecule nr 1014
+Ion_Type1_678	17.901459143	17.142857143	17.142857143	0 # molecule nr 1015
Index: tests/regression/Filling/1/pre/test.conf
===================================================================
--- tests/regression/Filling/1/pre/test.conf	(revision 1325ba2a70cd4c53a15d898817be78a5d79deb8a)
+++ tests/regression/Filling/1/pre/test.conf	(revision 1325ba2a70cd4c53a15d898817be78a5d79deb8a)
@@ -0,0 +1,83 @@
+# 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	2	# 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	8	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 0
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 1
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 2
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 3
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 4
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 5
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 7
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 8
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 9
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 10
Index: tests/regression/testsuite.at
===================================================================
--- tests/regression/testsuite.at	(revision 5e11e475d9ec76d0b6a2f8a1f765cdafef0a17fe)
+++ tests/regression/testsuite.at	(revision 1325ba2a70cd4c53a15d898817be78a5d79deb8a)
@@ -274,4 +274,20 @@
 #AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
 #AT_CLEANUP
+
+
+AT_BANNER([MoleCuilder - Filling in molecules])
+# 1. filling box
+AT_SETUP([Analysis - filling empty box])
+AT_KEYWORDS([analysis])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
+AT_DATA([water.xyz], [[3
+ # test configuration, created by molecuilder test suite
+O       0.      0.      0.
+H       0.758602 0.     0.504284 
+H       0.758602 0.     -0.504284 
+]])
+AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0. 0], 0, [stdout], [stderr])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
 
 
