Index: tests/regression/Filling/3/post/tensid.data
===================================================================
--- tests/regression/Filling/3/post/tensid.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/post/tensid.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -0,0 +1,2965 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
+1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
+2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
+31	H41	SLES	1	8.721	9.443	9.035	H	30	0	0	0	9.000000e-02	
+32	H42	SLES	1	10.193	8.397	9.095	H	30	0	0	0	9.000000e-02	
+33	C5	SLES	1	8.845	8.159	10.86	C	30	34	35	36	-1.800000e-01	
+34	H51	SLES	1	8.187	8.811	11.494	H	33	0	0	0	9.000000e-02	
+35	H52	SLES	1	9.641	7.777	11.552	H	33	0	0	0	9.000000e-02	
+36	C6	SLES	1	8.033	6.996	10.484	C	33	37	38	39	-1.800000e-01	
+37	H61	SLES	1	7.025	7.151	10.956	H	36	0	0	0	9.000000e-02	
+38	H62	SLES	1	8.483	6.114	11.014	H	36	0	0	0	9.000000e-02	
+39	C7	SLES	1	7.888	6.707	8.985	C	36	40	41	42	-1.800000e-01	
+40	H71	SLES	1	7.373	7.516	8.415	H	39	0	0	0	9.000000e-02	
+41	H72	SLES	1	8.849	6.466	8.474	H	39	0	0	0	9.000000e-02	
+42	C8	SLES	1	7.025	5.5	9.062	C	39	43	44	45	-1.800000e-01	
+43	H81	SLES	1	6.09	5.813	9.606	H	42	0	0	0	9.000000e-02	
+44	H82	SLES	1	7.598	4.741	9.667	H	42	0	0	0	9.000000e-02	
+45	C9	SLES	1	6.583	4.808	7.82	C	42	46	47	48	-1.800000e-01	
+46	H91	SLES	1	5.987	5.501	7.185	H	45	0	0	0	9.000000e-02	
+47	H92	SLES	1	7.466	4.449	7.245	H	45	0	0	0	9.000000e-02	
+48	C10	SLES	1	5.753	3.675	8.42	C	45	49	50	51	-1.800000e-01	
+49	H10	SLES	1	4.924	4.1	9.048	H	48	0	0	0	9.000000e-02	
+50	H10	SLES	1	6.392	3.056	9.107	H	48	0	0	0	9.000000e-02	
+51	C11	SLES	1	5.134	2.748	7.425	C	48	52	53	54	-1.800000e-01	
+52	H11	SLES	1	4.484	3.362	6.759	H	51	0	0	0	9.000000e-02	
+53	H11	SLES	1	5.961	2.312	6.818	H	51	0	0	0	9.000000e-02	
+54	C12	SLES	1	4.337	1.67	8.165	C	51	55	56	57	-2.700000e-01	
+55	H12	SLES	1	3.268	1.727	7.882	H	54	0	0	0	9.000000e-02	
+56	H12	SLES	1	4.755	0.669	7.942	H	54	0	0	0	9.000000e-02	
+57	H12	SLES	1	4.381	1.794	9.275	H	54	0	0	0	9.000000e-02	
+58	-	-	0	27	27	27.5043	O	59	60	0	0	0	
+59	-	-	0	27.7586	27	28.0086	H	58	0	0	0	0	
+60	-	-	0	27.7586	27	27	H	58	0	0	0	0	
+61	-	-	0	0	0	3.50428	O	62	63	0	0	0	
+62	-	-	0	0.758602	0	4.00857	H	61	0	0	0	0	
+63	-	-	0	0.758602	0	3	H	61	0	0	0	0	
+64	-	-	0	0	0	6.50428	O	65	66	0	0	0	
+65	-	-	0	0.758602	0	7.00857	H	64	0	0	0	0	
+66	-	-	0	0.758602	0	6	H	64	0	0	0	0	
+67	-	-	0	0	0	9.50428	O	68	69	0	0	0	
+68	-	-	0	0.758602	0	10.0086	H	67	0	0	0	0	
+69	-	-	0	0.758602	0	9	H	67	0	0	0	0	
+70	-	-	0	0	0	12.5043	O	71	72	0	0	0	
+71	-	-	0	0.758602	0	13.0086	H	70	0	0	0	0	
+72	-	-	0	0.758602	0	12	H	70	0	0	0	0	
+73	-	-	0	0	0	15.5043	O	74	75	0	0	0	
+74	-	-	0	0.758602	0	16.0086	H	73	0	0	0	0	
+75	-	-	0	0.758602	0	15	H	73	0	0	0	0	
+76	-	-	0	0	0	18.5043	O	77	78	0	0	0	
+77	-	-	0	0.758602	0	19.0086	H	76	0	0	0	0	
+78	-	-	0	0.758602	0	18	H	76	0	0	0	0	
+79	-	-	0	0	0	21.5043	O	80	81	0	0	0	
+80	-	-	0	0.758602	0	22.0086	H	79	0	0	0	0	
+81	-	-	0	0.758602	0	21	H	79	0	0	0	0	
+82	-	-	0	0	0	24.5043	O	83	84	0	0	0	
+83	-	-	0	0.758602	0	25.0086	H	82	0	0	0	0	
+84	-	-	0	0.758602	0	24	H	82	0	0	0	0	
+85	-	-	0	0	0	27.5043	O	86	87	0	0	0	
+86	-	-	0	0.758602	0	28.0086	H	85	0	0	0	0	
+87	-	-	0	0.758602	0	27	H	85	0	0	0	0	
+88	-	-	0	0	3	0.504284	O	89	90	0	0	0	
+89	-	-	0	0.758602	3	1.00857	H	88	0	0	0	0	
+90	-	-	0	0.758602	3	0	H	88	0	0	0	0	
+91	-	-	0	0	3	3.50428	O	92	93	0	0	0	
+92	-	-	0	0.758602	3	4.00857	H	91	0	0	0	0	
+93	-	-	0	0.758602	3	3	H	91	0	0	0	0	
+94	-	-	0	0	3	6.50428	O	95	96	0	0	0	
+95	-	-	0	0.758602	3	7.00857	H	94	0	0	0	0	
+96	-	-	0	0.758602	3	6	H	94	0	0	0	0	
+97	-	-	0	0	3	9.50428	O	98	99	0	0	0	
+98	-	-	0	0.758602	3	10.0086	H	97	0	0	0	0	
+99	-	-	0	0.758602	3	9	H	97	0	0	0	0	
+100	-	-	0	0	3	12.5043	O	101	102	0	0	0	
+101	-	-	0	0.758602	3	13.0086	H	100	0	0	0	0	
+102	-	-	0	0.758602	3	12	H	100	0	0	0	0	
+103	-	-	0	0	3	15.5043	O	104	105	0	0	0	
+104	-	-	0	0.758602	3	16.0086	H	103	0	0	0	0	
+105	-	-	0	0.758602	3	15	H	103	0	0	0	0	
+106	-	-	0	0	3	18.5043	O	107	108	0	0	0	
+107	-	-	0	0.758602	3	19.0086	H	106	0	0	0	0	
+108	-	-	0	0.758602	3	18	H	106	0	0	0	0	
+109	-	-	0	0	3	21.5043	O	110	111	0	0	0	
+110	-	-	0	0.758602	3	22.0086	H	109	0	0	0	0	
+111	-	-	0	0.758602	3	21	H	109	0	0	0	0	
+112	-	-	0	0	3	24.5043	O	113	114	0	0	0	
+113	-	-	0	0.758602	3	25.0086	H	112	0	0	0	0	
+114	-	-	0	0.758602	3	24	H	112	0	0	0	0	
+115	-	-	0	0	3	27.5043	O	116	117	0	0	0	
+116	-	-	0	0.758602	3	28.0086	H	115	0	0	0	0	
+117	-	-	0	0.758602	3	27	H	115	0	0	0	0	
+118	-	-	0	0	6	0.504284	O	119	120	0	0	0	
+119	-	-	0	0.758602	6	1.00857	H	118	0	0	0	0	
+120	-	-	0	0.758602	6	0	H	118	0	0	0	0	
+121	-	-	0	0	6	3.50428	O	122	123	0	0	0	
+122	-	-	0	0.758602	6	4.00857	H	121	0	0	0	0	
+123	-	-	0	0.758602	6	3	H	121	0	0	0	0	
+124	-	-	0	0	6	6.50428	O	125	126	0	0	0	
+125	-	-	0	0.758602	6	7.00857	H	124	0	0	0	0	
+126	-	-	0	0.758602	6	6	H	124	0	0	0	0	
+127	-	-	0	0	6	9.50428	O	128	129	0	0	0	
+128	-	-	0	0.758602	6	10.0086	H	127	0	0	0	0	
+129	-	-	0	0.758602	6	9	H	127	0	0	0	0	
+130	-	-	0	0	6	12.5043	O	131	132	0	0	0	
+131	-	-	0	0.758602	6	13.0086	H	130	0	0	0	0	
+132	-	-	0	0.758602	6	12	H	130	0	0	0	0	
+133	-	-	0	0	6	15.5043	O	134	135	0	0	0	
+134	-	-	0	0.758602	6	16.0086	H	133	0	0	0	0	
+135	-	-	0	0.758602	6	15	H	133	0	0	0	0	
+136	-	-	0	0	6	18.5043	O	137	138	0	0	0	
+137	-	-	0	0.758602	6	19.0086	H	136	0	0	0	0	
+138	-	-	0	0.758602	6	18	H	136	0	0	0	0	
+139	-	-	0	0	6	21.5043	O	140	141	0	0	0	
+140	-	-	0	0.758602	6	22.0086	H	139	0	0	0	0	
+141	-	-	0	0.758602	6	21	H	139	0	0	0	0	
+142	-	-	0	0	6	24.5043	O	143	144	0	0	0	
+143	-	-	0	0.758602	6	25.0086	H	142	0	0	0	0	
+144	-	-	0	0.758602	6	24	H	142	0	0	0	0	
+145	-	-	0	0	6	27.5043	O	146	147	0	0	0	
+146	-	-	0	0.758602	6	28.0086	H	145	0	0	0	0	
+147	-	-	0	0.758602	6	27	H	145	0	0	0	0	
+148	-	-	0	0	9	0.504284	O	149	150	0	0	0	
+149	-	-	0	0.758602	9	1.00857	H	148	0	0	0	0	
+150	-	-	0	0.758602	9	0	H	148	0	0	0	0	
+151	-	-	0	0	9	3.50428	O	152	153	0	0	0	
+152	-	-	0	0.758602	9	4.00857	H	151	0	0	0	0	
+153	-	-	0	0.758602	9	3	H	151	0	0	0	0	
+154	-	-	0	0	9	6.50428	O	155	156	0	0	0	
+155	-	-	0	0.758602	9	7.00857	H	154	0	0	0	0	
+156	-	-	0	0.758602	9	6	H	154	0	0	0	0	
+157	-	-	0	0	9	9.50428	O	158	159	0	0	0	
+158	-	-	0	0.758602	9	10.0086	H	157	0	0	0	0	
+159	-	-	0	0.758602	9	9	H	157	0	0	0	0	
+160	-	-	0	0	9	12.5043	O	161	162	0	0	0	
+161	-	-	0	0.758602	9	13.0086	H	160	0	0	0	0	
+162	-	-	0	0.758602	9	12	H	160	0	0	0	0	
+163	-	-	0	0	9	15.5043	O	164	165	0	0	0	
+164	-	-	0	0.758602	9	16.0086	H	163	0	0	0	0	
+165	-	-	0	0.758602	9	15	H	163	0	0	0	0	
+166	-	-	0	0	9	18.5043	O	167	168	0	0	0	
+167	-	-	0	0.758602	9	19.0086	H	166	0	0	0	0	
+168	-	-	0	0.758602	9	18	H	166	0	0	0	0	
+169	-	-	0	0	9	21.5043	O	170	171	0	0	0	
+170	-	-	0	0.758602	9	22.0086	H	169	0	0	0	0	
+171	-	-	0	0.758602	9	21	H	169	0	0	0	0	
+172	-	-	0	0	9	24.5043	O	173	174	0	0	0	
+173	-	-	0	0.758602	9	25.0086	H	172	0	0	0	0	
+174	-	-	0	0.758602	9	24	H	172	0	0	0	0	
+175	-	-	0	0	9	27.5043	O	176	177	0	0	0	
+176	-	-	0	0.758602	9	28.0086	H	175	0	0	0	0	
+177	-	-	0	0.758602	9	27	H	175	0	0	0	0	
+178	-	-	0	0	12	0.504284	O	179	180	0	0	0	
+179	-	-	0	0.758602	12	1.00857	H	178	0	0	0	0	
+180	-	-	0	0.758602	12	0	H	178	0	0	0	0	
+181	-	-	0	0	12	3.50428	O	182	183	0	0	0	
+182	-	-	0	0.758602	12	4.00857	H	181	0	0	0	0	
+183	-	-	0	0.758602	12	3	H	181	0	0	0	0	
+184	-	-	0	0	12	6.50428	O	185	186	0	0	0	
+185	-	-	0	0.758602	12	7.00857	H	184	0	0	0	0	
+186	-	-	0	0.758602	12	6	H	184	0	0	0	0	
+187	-	-	0	0	12	9.50428	O	188	189	0	0	0	
+188	-	-	0	0.758602	12	10.0086	H	187	0	0	0	0	
+189	-	-	0	0.758602	12	9	H	187	0	0	0	0	
+190	-	-	0	0	12	12.5043	O	191	192	0	0	0	
+191	-	-	0	0.758602	12	13.0086	H	190	0	0	0	0	
+192	-	-	0	0.758602	12	12	H	190	0	0	0	0	
+193	-	-	0	0	12	15.5043	O	194	195	0	0	0	
+194	-	-	0	0.758602	12	16.0086	H	193	0	0	0	0	
+195	-	-	0	0.758602	12	15	H	193	0	0	0	0	
+196	-	-	0	0	12	18.5043	O	197	198	0	0	0	
+197	-	-	0	0.758602	12	19.0086	H	196	0	0	0	0	
+198	-	-	0	0.758602	12	18	H	196	0	0	0	0	
+199	-	-	0	0	12	21.5043	O	200	201	0	0	0	
+200	-	-	0	0.758602	12	22.0086	H	199	0	0	0	0	
+201	-	-	0	0.758602	12	21	H	199	0	0	0	0	
+202	-	-	0	0	12	24.5043	O	203	204	0	0	0	
+203	-	-	0	0.758602	12	25.0086	H	202	0	0	0	0	
+204	-	-	0	0.758602	12	24	H	202	0	0	0	0	
+205	-	-	0	0	12	27.5043	O	206	207	0	0	0	
+206	-	-	0	0.758602	12	28.0086	H	205	0	0	0	0	
+207	-	-	0	0.758602	12	27	H	205	0	0	0	0	
+208	-	-	0	0	15	0.504284	O	209	210	0	0	0	
+209	-	-	0	0.758602	15	1.00857	H	208	0	0	0	0	
+210	-	-	0	0.758602	15	0	H	208	0	0	0	0	
+211	-	-	0	0	15	3.50428	O	212	213	0	0	0	
+212	-	-	0	0.758602	15	4.00857	H	211	0	0	0	0	
+213	-	-	0	0.758602	15	3	H	211	0	0	0	0	
+214	-	-	0	0	15	6.50428	O	215	216	0	0	0	
+215	-	-	0	0.758602	15	7.00857	H	214	0	0	0	0	
+216	-	-	0	0.758602	15	6	H	214	0	0	0	0	
+217	-	-	0	0	15	9.50428	O	218	219	0	0	0	
+218	-	-	0	0.758602	15	10.0086	H	217	0	0	0	0	
+219	-	-	0	0.758602	15	9	H	217	0	0	0	0	
+220	-	-	0	0	15	12.5043	O	221	222	0	0	0	
+221	-	-	0	0.758602	15	13.0086	H	220	0	0	0	0	
+222	-	-	0	0.758602	15	12	H	220	0	0	0	0	
+223	-	-	0	0	15	15.5043	O	224	225	0	0	0	
+224	-	-	0	0.758602	15	16.0086	H	223	0	0	0	0	
+225	-	-	0	0.758602	15	15	H	223	0	0	0	0	
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+957	-	-	0	9.7586	0	24	H	955	0	0	0	0	
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+1062	-	-	0	9.7586	12	27	H	1060	0	0	0	0	
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+1188	-	-	0	9.7586	27	3	H	1186	0	0	0	0	
+1189	-	-	0	9	27	6.50428	O	1190	1191	0	0	0	
+1190	-	-	0	9.7586	27	7.00857	H	1189	0	0	0	0	
+1191	-	-	0	9.7586	27	6	H	1189	0	0	0	0	
+1192	-	-	0	9	27	9.50428	O	1193	1194	0	0	0	
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+1875	-	-	0	18.7586	9	6	H	1873	0	0	0	0	
+1876	-	-	0	18	9	9.50428	O	1877	1878	0	0	0	
+1877	-	-	0	18.7586	9	10.0086	H	1876	0	0	0	0	
+1878	-	-	0	18.7586	9	9	H	1876	0	0	0	0	
+1879	-	-	0	18	9	12.5043	O	1880	1881	0	0	0	
+1880	-	-	0	18.7586	9	13.0086	H	1879	0	0	0	0	
+1881	-	-	0	18.7586	9	12	H	1879	0	0	0	0	
+1882	-	-	0	18	9	15.5043	O	1883	1884	0	0	0	
+1883	-	-	0	18.7586	9	16.0086	H	1882	0	0	0	0	
+1884	-	-	0	18.7586	9	15	H	1882	0	0	0	0	
+1885	-	-	0	18	9	18.5043	O	1886	1887	0	0	0	
+1886	-	-	0	18.7586	9	19.0086	H	1885	0	0	0	0	
+1887	-	-	0	18.7586	9	18	H	1885	0	0	0	0	
+1888	-	-	0	18	9	21.5043	O	1889	1890	0	0	0	
+1889	-	-	0	18.7586	9	22.0086	H	1888	0	0	0	0	
+1890	-	-	0	18.7586	9	21	H	1888	0	0	0	0	
+1891	-	-	0	18	9	24.5043	O	1892	1893	0	0	0	
+1892	-	-	0	18.7586	9	25.0086	H	1891	0	0	0	0	
+1893	-	-	0	18.7586	9	24	H	1891	0	0	0	0	
+1894	-	-	0	18	9	27.5043	O	1895	1896	0	0	0	
+1895	-	-	0	18.7586	9	28.0086	H	1894	0	0	0	0	
+1896	-	-	0	18.7586	9	27	H	1894	0	0	0	0	
+1897	-	-	0	18	12	0.504284	O	1898	1899	0	0	0	
+1898	-	-	0	18.7586	12	1.00857	H	1897	0	0	0	0	
+1899	-	-	0	18.7586	12	0	H	1897	0	0	0	0	
+1900	-	-	0	18	12	3.50428	O	1901	1902	0	0	0	
+1901	-	-	0	18.7586	12	4.00857	H	1900	0	0	0	0	
+1902	-	-	0	18.7586	12	3	H	1900	0	0	0	0	
+1903	-	-	0	18	12	6.50428	O	1904	1905	0	0	0	
+1904	-	-	0	18.7586	12	7.00857	H	1903	0	0	0	0	
+1905	-	-	0	18.7586	12	6	H	1903	0	0	0	0	
+1906	-	-	0	18	12	9.50428	O	1907	1908	0	0	0	
+1907	-	-	0	18.7586	12	10.0086	H	1906	0	0	0	0	
+1908	-	-	0	18.7586	12	9	H	1906	0	0	0	0	
+1909	-	-	0	18	12	12.5043	O	1910	1911	0	0	0	
+1910	-	-	0	18.7586	12	13.0086	H	1909	0	0	0	0	
+1911	-	-	0	18.7586	12	12	H	1909	0	0	0	0	
+1912	-	-	0	18	12	15.5043	O	1913	1914	0	0	0	
+1913	-	-	0	18.7586	12	16.0086	H	1912	0	0	0	0	
+1914	-	-	0	18.7586	12	15	H	1912	0	0	0	0	
+1915	-	-	0	18	12	18.5043	O	1916	1917	0	0	0	
+1916	-	-	0	18.7586	12	19.0086	H	1915	0	0	0	0	
+1917	-	-	0	18.7586	12	18	H	1915	0	0	0	0	
+1918	-	-	0	18	12	21.5043	O	1919	1920	0	0	0	
+1919	-	-	0	18.7586	12	22.0086	H	1918	0	0	0	0	
+1920	-	-	0	18.7586	12	21	H	1918	0	0	0	0	
+1921	-	-	0	18	12	24.5043	O	1922	1923	0	0	0	
+1922	-	-	0	18.7586	12	25.0086	H	1921	0	0	0	0	
+1923	-	-	0	18.7586	12	24	H	1921	0	0	0	0	
+1924	-	-	0	18	12	27.5043	O	1925	1926	0	0	0	
+1925	-	-	0	18.7586	12	28.0086	H	1924	0	0	0	0	
+1926	-	-	0	18.7586	12	27	H	1924	0	0	0	0	
+1927	-	-	0	18	15	0.504284	O	1928	1929	0	0	0	
+1928	-	-	0	18.7586	15	1.00857	H	1927	0	0	0	0	
+1929	-	-	0	18.7586	15	0	H	1927	0	0	0	0	
+1930	-	-	0	18	15	3.50428	O	1931	1932	0	0	0	
+1931	-	-	0	18.7586	15	4.00857	H	1930	0	0	0	0	
+1932	-	-	0	18.7586	15	3	H	1930	0	0	0	0	
+1933	-	-	0	18	15	6.50428	O	1934	1935	0	0	0	
+1934	-	-	0	18.7586	15	7.00857	H	1933	0	0	0	0	
+1935	-	-	0	18.7586	15	6	H	1933	0	0	0	0	
+1936	-	-	0	18	15	9.50428	O	1937	1938	0	0	0	
+1937	-	-	0	18.7586	15	10.0086	H	1936	0	0	0	0	
+1938	-	-	0	18.7586	15	9	H	1936	0	0	0	0	
+1939	-	-	0	18	15	12.5043	O	1940	1941	0	0	0	
+1940	-	-	0	18.7586	15	13.0086	H	1939	0	0	0	0	
+1941	-	-	0	18.7586	15	12	H	1939	0	0	0	0	
+1942	-	-	0	18	15	15.5043	O	1943	1944	0	0	0	
+1943	-	-	0	18.7586	15	16.0086	H	1942	0	0	0	0	
+1944	-	-	0	18.7586	15	15	H	1942	0	0	0	0	
+1945	-	-	0	18	15	18.5043	O	1946	1947	0	0	0	
+1946	-	-	0	18.7586	15	19.0086	H	1945	0	0	0	0	
+1947	-	-	0	18.7586	15	18	H	1945	0	0	0	0	
+1948	-	-	0	18	15	21.5043	O	1949	1950	0	0	0	
+1949	-	-	0	18.7586	15	22.0086	H	1948	0	0	0	0	
+1950	-	-	0	18.7586	15	21	H	1948	0	0	0	0	
+1951	-	-	0	18	15	24.5043	O	1952	1953	0	0	0	
+1952	-	-	0	18.7586	15	25.0086	H	1951	0	0	0	0	
+1953	-	-	0	18.7586	15	24	H	1951	0	0	0	0	
+1954	-	-	0	18	15	27.5043	O	1955	1956	0	0	0	
+1955	-	-	0	18.7586	15	28.0086	H	1954	0	0	0	0	
+1956	-	-	0	18.7586	15	27	H	1954	0	0	0	0	
+1957	-	-	0	18	18	0.504284	O	1958	1959	0	0	0	
+1958	-	-	0	18.7586	18	1.00857	H	1957	0	0	0	0	
+1959	-	-	0	18.7586	18	0	H	1957	0	0	0	0	
+1960	-	-	0	18	18	3.50428	O	1961	1962	0	0	0	
+1961	-	-	0	18.7586	18	4.00857	H	1960	0	0	0	0	
+1962	-	-	0	18.7586	18	3	H	1960	0	0	0	0	
+1963	-	-	0	18	18	6.50428	O	1964	1965	0	0	0	
+1964	-	-	0	18.7586	18	7.00857	H	1963	0	0	0	0	
+1965	-	-	0	18.7586	18	6	H	1963	0	0	0	0	
+1966	-	-	0	18	18	9.50428	O	1967	1968	0	0	0	
+1967	-	-	0	18.7586	18	10.0086	H	1966	0	0	0	0	
+1968	-	-	0	18.7586	18	9	H	1966	0	0	0	0	
+1969	-	-	0	18	18	18.5043	O	1970	1971	0	0	0	
+1970	-	-	0	18.7586	18	19.0086	H	1969	0	0	0	0	
+1971	-	-	0	18.7586	18	18	H	1969	0	0	0	0	
+1972	-	-	0	18	18	21.5043	O	1973	1974	0	0	0	
+1973	-	-	0	18.7586	18	22.0086	H	1972	0	0	0	0	
+1974	-	-	0	18.7586	18	21	H	1972	0	0	0	0	
+1975	-	-	0	18	18	24.5043	O	1976	1977	0	0	0	
+1976	-	-	0	18.7586	18	25.0086	H	1975	0	0	0	0	
+1977	-	-	0	18.7586	18	24	H	1975	0	0	0	0	
+1978	-	-	0	18	18	27.5043	O	1979	1980	0	0	0	
+1979	-	-	0	18.7586	18	28.0086	H	1978	0	0	0	0	
+1980	-	-	0	18.7586	18	27	H	1978	0	0	0	0	
+1981	-	-	0	18	21	0.504284	O	1982	1983	0	0	0	
+1982	-	-	0	18.7586	21	1.00857	H	1981	0	0	0	0	
+1983	-	-	0	18.7586	21	0	H	1981	0	0	0	0	
+1984	-	-	0	18	21	3.50428	O	1985	1986	0	0	0	
+1985	-	-	0	18.7586	21	4.00857	H	1984	0	0	0	0	
+1986	-	-	0	18.7586	21	3	H	1984	0	0	0	0	
+1987	-	-	0	18	21	6.50428	O	1988	1989	0	0	0	
+1988	-	-	0	18.7586	21	7.00857	H	1987	0	0	0	0	
+1989	-	-	0	18.7586	21	6	H	1987	0	0	0	0	
+1990	-	-	0	18	21	9.50428	O	1991	1992	0	0	0	
+1991	-	-	0	18.7586	21	10.0086	H	1990	0	0	0	0	
+1992	-	-	0	18.7586	21	9	H	1990	0	0	0	0	
+1993	-	-	0	18	21	15.5043	O	1994	1995	0	0	0	
+1994	-	-	0	18.7586	21	16.0086	H	1993	0	0	0	0	
+1995	-	-	0	18.7586	21	15	H	1993	0	0	0	0	
+1996	-	-	0	18	21	18.5043	O	1997	1998	0	0	0	
+1997	-	-	0	18.7586	21	19.0086	H	1996	0	0	0	0	
+1998	-	-	0	18.7586	21	18	H	1996	0	0	0	0	
+1999	-	-	0	18	21	21.5043	O	2000	2001	0	0	0	
+2000	-	-	0	18.7586	21	22.0086	H	1999	0	0	0	0	
+2001	-	-	0	18.7586	21	21	H	1999	0	0	0	0	
+2002	-	-	0	18	21	24.5043	O	2003	2004	0	0	0	
+2003	-	-	0	18.7586	21	25.0086	H	2002	0	0	0	0	
+2004	-	-	0	18.7586	21	24	H	2002	0	0	0	0	
+2005	-	-	0	18	21	27.5043	O	2006	2007	0	0	0	
+2006	-	-	0	18.7586	21	28.0086	H	2005	0	0	0	0	
+2007	-	-	0	18.7586	21	27	H	2005	0	0	0	0	
+2008	-	-	0	18	24	0.504284	O	2009	2010	0	0	0	
+2009	-	-	0	18.7586	24	1.00857	H	2008	0	0	0	0	
+2010	-	-	0	18.7586	24	0	H	2008	0	0	0	0	
+2011	-	-	0	18	24	3.50428	O	2012	2013	0	0	0	
+2012	-	-	0	18.7586	24	4.00857	H	2011	0	0	0	0	
+2013	-	-	0	18.7586	24	3	H	2011	0	0	0	0	
+2014	-	-	0	18	24	6.50428	O	2015	2016	0	0	0	
+2015	-	-	0	18.7586	24	7.00857	H	2014	0	0	0	0	
+2016	-	-	0	18.7586	24	6	H	2014	0	0	0	0	
+2017	-	-	0	18	24	9.50428	O	2018	2019	0	0	0	
+2018	-	-	0	18.7586	24	10.0086	H	2017	0	0	0	0	
+2019	-	-	0	18.7586	24	9	H	2017	0	0	0	0	
+2020	-	-	0	18	24	12.5043	O	2021	2022	0	0	0	
+2021	-	-	0	18.7586	24	13.0086	H	2020	0	0	0	0	
+2022	-	-	0	18.7586	24	12	H	2020	0	0	0	0	
+2023	-	-	0	18	24	15.5043	O	2024	2025	0	0	0	
+2024	-	-	0	18.7586	24	16.0086	H	2023	0	0	0	0	
+2025	-	-	0	18.7586	24	15	H	2023	0	0	0	0	
+2026	-	-	0	18	24	18.5043	O	2027	2028	0	0	0	
+2027	-	-	0	18.7586	24	19.0086	H	2026	0	0	0	0	
+2028	-	-	0	18.7586	24	18	H	2026	0	0	0	0	
+2029	-	-	0	18	24	21.5043	O	2030	2031	0	0	0	
+2030	-	-	0	18.7586	24	22.0086	H	2029	0	0	0	0	
+2031	-	-	0	18.7586	24	21	H	2029	0	0	0	0	
+2032	-	-	0	18	24	24.5043	O	2033	2034	0	0	0	
+2033	-	-	0	18.7586	24	25.0086	H	2032	0	0	0	0	
+2034	-	-	0	18.7586	24	24	H	2032	0	0	0	0	
+2035	-	-	0	18	24	27.5043	O	2036	2037	0	0	0	
+2036	-	-	0	18.7586	24	28.0086	H	2035	0	0	0	0	
+2037	-	-	0	18.7586	24	27	H	2035	0	0	0	0	
+2038	-	-	0	18	27	0.504284	O	2039	2040	0	0	0	
+2039	-	-	0	18.7586	27	1.00857	H	2038	0	0	0	0	
+2040	-	-	0	18.7586	27	0	H	2038	0	0	0	0	
+2041	-	-	0	18	27	3.50428	O	2042	2043	0	0	0	
+2042	-	-	0	18.7586	27	4.00857	H	2041	0	0	0	0	
+2043	-	-	0	18.7586	27	3	H	2041	0	0	0	0	
+2044	-	-	0	18	27	6.50428	O	2045	2046	0	0	0	
+2045	-	-	0	18.7586	27	7.00857	H	2044	0	0	0	0	
+2046	-	-	0	18.7586	27	6	H	2044	0	0	0	0	
+2047	-	-	0	18	27	9.50428	O	2048	2049	0	0	0	
+2048	-	-	0	18.7586	27	10.0086	H	2047	0	0	0	0	
+2049	-	-	0	18.7586	27	9	H	2047	0	0	0	0	
+2050	-	-	0	18	27	12.5043	O	2051	2052	0	0	0	
+2051	-	-	0	18.7586	27	13.0086	H	2050	0	0	0	0	
+2052	-	-	0	18.7586	27	12	H	2050	0	0	0	0	
+2053	-	-	0	18	27	15.5043	O	2054	2055	0	0	0	
+2054	-	-	0	18.7586	27	16.0086	H	2053	0	0	0	0	
+2055	-	-	0	18.7586	27	15	H	2053	0	0	0	0	
+2056	-	-	0	18	27	18.5043	O	2057	2058	0	0	0	
+2057	-	-	0	18.7586	27	19.0086	H	2056	0	0	0	0	
+2058	-	-	0	18.7586	27	18	H	2056	0	0	0	0	
+2059	-	-	0	18	27	21.5043	O	2060	2061	0	0	0	
+2060	-	-	0	18.7586	27	22.0086	H	2059	0	0	0	0	
+2061	-	-	0	18.7586	27	21	H	2059	0	0	0	0	
+2062	-	-	0	18	27	24.5043	O	2063	2064	0	0	0	
+2063	-	-	0	18.7586	27	25.0086	H	2062	0	0	0	0	
+2064	-	-	0	18.7586	27	24	H	2062	0	0	0	0	
+2065	-	-	0	18	27	27.5043	O	2066	2067	0	0	0	
+2066	-	-	0	18.7586	27	28.0086	H	2065	0	0	0	0	
+2067	-	-	0	18.7586	27	27	H	2065	0	0	0	0	
+2068	-	-	0	21	0	0.504284	O	2069	2070	0	0	0	
+2069	-	-	0	21.7586	0	1.00857	H	2068	0	0	0	0	
+2070	-	-	0	21.7586	0	0	H	2068	0	0	0	0	
+2071	-	-	0	21	0	3.50428	O	2072	2073	0	0	0	
+2072	-	-	0	21.7586	0	4.00857	H	2071	0	0	0	0	
+2073	-	-	0	21.7586	0	3	H	2071	0	0	0	0	
+2074	-	-	0	21	0	6.50428	O	2075	2076	0	0	0	
+2075	-	-	0	21.7586	0	7.00857	H	2074	0	0	0	0	
+2076	-	-	0	21.7586	0	6	H	2074	0	0	0	0	
+2077	-	-	0	21	0	9.50428	O	2078	2079	0	0	0	
+2078	-	-	0	21.7586	0	10.0086	H	2077	0	0	0	0	
+2079	-	-	0	21.7586	0	9	H	2077	0	0	0	0	
+2080	-	-	0	21	0	12.5043	O	2081	2082	0	0	0	
+2081	-	-	0	21.7586	0	13.0086	H	2080	0	0	0	0	
+2082	-	-	0	21.7586	0	12	H	2080	0	0	0	0	
+2083	-	-	0	21	0	15.5043	O	2084	2085	0	0	0	
+2084	-	-	0	21.7586	0	16.0086	H	2083	0	0	0	0	
+2085	-	-	0	21.7586	0	15	H	2083	0	0	0	0	
+2086	-	-	0	21	0	18.5043	O	2087	2088	0	0	0	
+2087	-	-	0	21.7586	0	19.0086	H	2086	0	0	0	0	
+2088	-	-	0	21.7586	0	18	H	2086	0	0	0	0	
+2089	-	-	0	21	0	21.5043	O	2090	2091	0	0	0	
+2090	-	-	0	21.7586	0	22.0086	H	2089	0	0	0	0	
+2091	-	-	0	21.7586	0	21	H	2089	0	0	0	0	
+2092	-	-	0	21	0	24.5043	O	2093	2094	0	0	0	
+2093	-	-	0	21.7586	0	25.0086	H	2092	0	0	0	0	
+2094	-	-	0	21.7586	0	24	H	2092	0	0	0	0	
+2095	-	-	0	21	0	27.5043	O	2096	2097	0	0	0	
+2096	-	-	0	21.7586	0	28.0086	H	2095	0	0	0	0	
+2097	-	-	0	21.7586	0	27	H	2095	0	0	0	0	
+2098	-	-	0	21	3	0.504284	O	2099	2100	0	0	0	
+2099	-	-	0	21.7586	3	1.00857	H	2098	0	0	0	0	
+2100	-	-	0	21.7586	3	0	H	2098	0	0	0	0	
+2101	-	-	0	21	3	3.50428	O	2102	2103	0	0	0	
+2102	-	-	0	21.7586	3	4.00857	H	2101	0	0	0	0	
+2103	-	-	0	21.7586	3	3	H	2101	0	0	0	0	
+2104	-	-	0	21	3	6.50428	O	2105	2106	0	0	0	
+2105	-	-	0	21.7586	3	7.00857	H	2104	0	0	0	0	
+2106	-	-	0	21.7586	3	6	H	2104	0	0	0	0	
+2107	-	-	0	21	3	9.50428	O	2108	2109	0	0	0	
+2108	-	-	0	21.7586	3	10.0086	H	2107	0	0	0	0	
+2109	-	-	0	21.7586	3	9	H	2107	0	0	0	0	
+2110	-	-	0	21	3	12.5043	O	2111	2112	0	0	0	
+2111	-	-	0	21.7586	3	13.0086	H	2110	0	0	0	0	
+2112	-	-	0	21.7586	3	12	H	2110	0	0	0	0	
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+2800	-	-	0	27	12	12.5043	O	2801	2802	0	0	0	
+2801	-	-	0	27.7586	12	13.0086	H	2800	0	0	0	0	
+2802	-	-	0	27.7586	12	12	H	2800	0	0	0	0	
+2803	-	-	0	27	12	15.5043	O	2804	2805	0	0	0	
+2804	-	-	0	27.7586	12	16.0086	H	2803	0	0	0	0	
+2805	-	-	0	27.7586	12	15	H	2803	0	0	0	0	
+2806	-	-	0	27	12	18.5043	O	2807	2808	0	0	0	
+2807	-	-	0	27.7586	12	19.0086	H	2806	0	0	0	0	
+2808	-	-	0	27.7586	12	18	H	2806	0	0	0	0	
+2809	-	-	0	27	12	21.5043	O	2810	2811	0	0	0	
+2810	-	-	0	27.7586	12	22.0086	H	2809	0	0	0	0	
+2811	-	-	0	27.7586	12	21	H	2809	0	0	0	0	
+2812	-	-	0	27	12	24.5043	O	2813	2814	0	0	0	
+2813	-	-	0	27.7586	12	25.0086	H	2812	0	0	0	0	
+2814	-	-	0	27.7586	12	24	H	2812	0	0	0	0	
+2815	-	-	0	27	12	27.5043	O	2816	2817	0	0	0	
+2816	-	-	0	27.7586	12	28.0086	H	2815	0	0	0	0	
+2817	-	-	0	27.7586	12	27	H	2815	0	0	0	0	
+2818	-	-	0	27	15	0.504284	O	2819	2820	0	0	0	
+2819	-	-	0	27.7586	15	1.00857	H	2818	0	0	0	0	
+2820	-	-	0	27.7586	15	0	H	2818	0	0	0	0	
+2821	-	-	0	27	15	3.50428	O	2822	2823	0	0	0	
+2822	-	-	0	27.7586	15	4.00857	H	2821	0	0	0	0	
+2823	-	-	0	27.7586	15	3	H	2821	0	0	0	0	
+2824	-	-	0	27	15	6.50428	O	2825	2826	0	0	0	
+2825	-	-	0	27.7586	15	7.00857	H	2824	0	0	0	0	
+2826	-	-	0	27.7586	15	6	H	2824	0	0	0	0	
+2827	-	-	0	27	15	9.50428	O	2828	2829	0	0	0	
+2828	-	-	0	27.7586	15	10.0086	H	2827	0	0	0	0	
+2829	-	-	0	27.7586	15	9	H	2827	0	0	0	0	
+2830	-	-	0	27	15	12.5043	O	2831	2832	0	0	0	
+2831	-	-	0	27.7586	15	13.0086	H	2830	0	0	0	0	
+2832	-	-	0	27.7586	15	12	H	2830	0	0	0	0	
+2833	-	-	0	27	15	15.5043	O	2834	2835	0	0	0	
+2834	-	-	0	27.7586	15	16.0086	H	2833	0	0	0	0	
+2835	-	-	0	27.7586	15	15	H	2833	0	0	0	0	
+2836	-	-	0	27	15	18.5043	O	2837	2838	0	0	0	
+2837	-	-	0	27.7586	15	19.0086	H	2836	0	0	0	0	
+2838	-	-	0	27.7586	15	18	H	2836	0	0	0	0	
+2839	-	-	0	27	15	21.5043	O	2840	2841	0	0	0	
+2840	-	-	0	27.7586	15	22.0086	H	2839	0	0	0	0	
+2841	-	-	0	27.7586	15	21	H	2839	0	0	0	0	
+2842	-	-	0	27	15	24.5043	O	2843	2844	0	0	0	
+2843	-	-	0	27.7586	15	25.0086	H	2842	0	0	0	0	
+2844	-	-	0	27.7586	15	24	H	2842	0	0	0	0	
+2845	-	-	0	27	15	27.5043	O	2846	2847	0	0	0	
+2846	-	-	0	27.7586	15	28.0086	H	2845	0	0	0	0	
+2847	-	-	0	27.7586	15	27	H	2845	0	0	0	0	
+2848	-	-	0	27	18	0.504284	O	2849	2850	0	0	0	
+2849	-	-	0	27.7586	18	1.00857	H	2848	0	0	0	0	
+2850	-	-	0	27.7586	18	0	H	2848	0	0	0	0	
+2851	-	-	0	27	18	3.50428	O	2852	2853	0	0	0	
+2852	-	-	0	27.7586	18	4.00857	H	2851	0	0	0	0	
+2853	-	-	0	27.7586	18	3	H	2851	0	0	0	0	
+2854	-	-	0	27	18	6.50428	O	2855	2856	0	0	0	
+2855	-	-	0	27.7586	18	7.00857	H	2854	0	0	0	0	
+2856	-	-	0	27.7586	18	6	H	2854	0	0	0	0	
+2857	-	-	0	27	18	9.50428	O	2858	2859	0	0	0	
+2858	-	-	0	27.7586	18	10.0086	H	2857	0	0	0	0	
+2859	-	-	0	27.7586	18	9	H	2857	0	0	0	0	
+2860	-	-	0	27	18	12.5043	O	2861	2862	0	0	0	
+2861	-	-	0	27.7586	18	13.0086	H	2860	0	0	0	0	
+2862	-	-	0	27.7586	18	12	H	2860	0	0	0	0	
+2863	-	-	0	27	18	15.5043	O	2864	2865	0	0	0	
+2864	-	-	0	27.7586	18	16.0086	H	2863	0	0	0	0	
+2865	-	-	0	27.7586	18	15	H	2863	0	0	0	0	
+2866	-	-	0	27	18	18.5043	O	2867	2868	0	0	0	
+2867	-	-	0	27.7586	18	19.0086	H	2866	0	0	0	0	
+2868	-	-	0	27.7586	18	18	H	2866	0	0	0	0	
+2869	-	-	0	27	18	21.5043	O	2870	2871	0	0	0	
+2870	-	-	0	27.7586	18	22.0086	H	2869	0	0	0	0	
+2871	-	-	0	27.7586	18	21	H	2869	0	0	0	0	
+2872	-	-	0	27	18	24.5043	O	2873	2874	0	0	0	
+2873	-	-	0	27.7586	18	25.0086	H	2872	0	0	0	0	
+2874	-	-	0	27.7586	18	24	H	2872	0	0	0	0	
+2875	-	-	0	27	18	27.5043	O	2876	2877	0	0	0	
+2876	-	-	0	27.7586	18	28.0086	H	2875	0	0	0	0	
+2877	-	-	0	27.7586	18	27	H	2875	0	0	0	0	
+2878	-	-	0	27	21	0.504284	O	2879	2880	0	0	0	
+2879	-	-	0	27.7586	21	1.00857	H	2878	0	0	0	0	
+2880	-	-	0	27.7586	21	0	H	2878	0	0	0	0	
+2881	-	-	0	27	21	3.50428	O	2882	2883	0	0	0	
+2882	-	-	0	27.7586	21	4.00857	H	2881	0	0	0	0	
+2883	-	-	0	27.7586	21	3	H	2881	0	0	0	0	
+2884	-	-	0	27	21	6.50428	O	2885	2886	0	0	0	
+2885	-	-	0	27.7586	21	7.00857	H	2884	0	0	0	0	
+2886	-	-	0	27.7586	21	6	H	2884	0	0	0	0	
+2887	-	-	0	27	21	9.50428	O	2888	2889	0	0	0	
+2888	-	-	0	27.7586	21	10.0086	H	2887	0	0	0	0	
+2889	-	-	0	27.7586	21	9	H	2887	0	0	0	0	
+2890	-	-	0	27	21	12.5043	O	2891	2892	0	0	0	
+2891	-	-	0	27.7586	21	13.0086	H	2890	0	0	0	0	
+2892	-	-	0	27.7586	21	12	H	2890	0	0	0	0	
+2893	-	-	0	27	21	15.5043	O	2894	2895	0	0	0	
+2894	-	-	0	27.7586	21	16.0086	H	2893	0	0	0	0	
+2895	-	-	0	27.7586	21	15	H	2893	0	0	0	0	
+2896	-	-	0	27	21	18.5043	O	2897	2898	0	0	0	
+2897	-	-	0	27.7586	21	19.0086	H	2896	0	0	0	0	
+2898	-	-	0	27.7586	21	18	H	2896	0	0	0	0	
+2899	-	-	0	27	21	21.5043	O	2900	2901	0	0	0	
+2900	-	-	0	27.7586	21	22.0086	H	2899	0	0	0	0	
+2901	-	-	0	27.7586	21	21	H	2899	0	0	0	0	
+2902	-	-	0	27	21	24.5043	O	2903	2904	0	0	0	
+2903	-	-	0	27.7586	21	25.0086	H	2902	0	0	0	0	
+2904	-	-	0	27.7586	21	24	H	2902	0	0	0	0	
+2905	-	-	0	27	21	27.5043	O	2906	2907	0	0	0	
+2906	-	-	0	27.7586	21	28.0086	H	2905	0	0	0	0	
+2907	-	-	0	27.7586	21	27	H	2905	0	0	0	0	
+2908	-	-	0	27	24	0.504284	O	2909	2910	0	0	0	
+2909	-	-	0	27.7586	24	1.00857	H	2908	0	0	0	0	
+2910	-	-	0	27.7586	24	0	H	2908	0	0	0	0	
+2911	-	-	0	27	24	3.50428	O	2912	2913	0	0	0	
+2912	-	-	0	27.7586	24	4.00857	H	2911	0	0	0	0	
+2913	-	-	0	27.7586	24	3	H	2911	0	0	0	0	
+2914	-	-	0	27	24	6.50428	O	2915	2916	0	0	0	
+2915	-	-	0	27.7586	24	7.00857	H	2914	0	0	0	0	
+2916	-	-	0	27.7586	24	6	H	2914	0	0	0	0	
+2917	-	-	0	27	24	9.50428	O	2918	2919	0	0	0	
+2918	-	-	0	27.7586	24	10.0086	H	2917	0	0	0	0	
+2919	-	-	0	27.7586	24	9	H	2917	0	0	0	0	
+2920	-	-	0	27	24	12.5043	O	2921	2922	0	0	0	
+2921	-	-	0	27.7586	24	13.0086	H	2920	0	0	0	0	
+2922	-	-	0	27.7586	24	12	H	2920	0	0	0	0	
+2923	-	-	0	27	24	15.5043	O	2924	2925	0	0	0	
+2924	-	-	0	27.7586	24	16.0086	H	2923	0	0	0	0	
+2925	-	-	0	27.7586	24	15	H	2923	0	0	0	0	
+2926	-	-	0	27	24	18.5043	O	2927	2928	0	0	0	
+2927	-	-	0	27.7586	24	19.0086	H	2926	0	0	0	0	
+2928	-	-	0	27.7586	24	18	H	2926	0	0	0	0	
+2929	-	-	0	27	24	21.5043	O	2930	2931	0	0	0	
+2930	-	-	0	27.7586	24	22.0086	H	2929	0	0	0	0	
+2931	-	-	0	27.7586	24	21	H	2929	0	0	0	0	
+2932	-	-	0	27	24	24.5043	O	2933	2934	0	0	0	
+2933	-	-	0	27.7586	24	25.0086	H	2932	0	0	0	0	
+2934	-	-	0	27.7586	24	24	H	2932	0	0	0	0	
+2935	-	-	0	27	24	27.5043	O	2936	2937	0	0	0	
+2936	-	-	0	27.7586	24	28.0086	H	2935	0	0	0	0	
+2937	-	-	0	27.7586	24	27	H	2935	0	0	0	0	
+2938	-	-	0	27	27	0.504284	O	2939	2940	0	0	0	
+2939	-	-	0	27.7586	27	1.00857	H	2938	0	0	0	0	
+2940	-	-	0	27.7586	27	0	H	2938	0	0	0	0	
+2941	-	-	0	27	27	3.50428	O	2942	2943	0	0	0	
+2942	-	-	0	27.7586	27	4.00857	H	2941	0	0	0	0	
+2943	-	-	0	27.7586	27	3	H	2941	0	0	0	0	
+2944	-	-	0	27	27	6.50428	O	2945	2946	0	0	0	
+2945	-	-	0	27.7586	27	7.00857	H	2944	0	0	0	0	
+2946	-	-	0	27.7586	27	6	H	2944	0	0	0	0	
+2947	-	-	0	27	27	9.50428	O	2948	2949	0	0	0	
+2948	-	-	0	27.7586	27	10.0086	H	2947	0	0	0	0	
+2949	-	-	0	27.7586	27	9	H	2947	0	0	0	0	
+2950	-	-	0	27	27	12.5043	O	2951	2952	0	0	0	
+2951	-	-	0	27.7586	27	13.0086	H	2950	0	0	0	0	
+2952	-	-	0	27.7586	27	12	H	2950	0	0	0	0	
+2953	-	-	0	27	27	15.5043	O	2954	2955	0	0	0	
+2954	-	-	0	27.7586	27	16.0086	H	2953	0	0	0	0	
+2955	-	-	0	27.7586	27	15	H	2953	0	0	0	0	
+2956	-	-	0	27	27	18.5043	O	2957	2958	0	0	0	
+2957	-	-	0	27.7586	27	19.0086	H	2956	0	0	0	0	
+2958	-	-	0	27.7586	27	18	H	2956	0	0	0	0	
+2959	-	-	0	27	27	21.5043	O	2960	2961	0	0	0	
+2960	-	-	0	27.7586	27	22.0086	H	2959	0	0	0	0	
+2961	-	-	0	27.7586	27	21	H	2959	0	0	0	0	
+2962	-	-	0	27	27	24.5043	O	2963	2964	0	0	0	
+2963	-	-	0	27.7586	27	25.0086	H	2962	0	0	0	0	
+2964	-	-	0	27.7586	27	24	H	2962	0	0	0	0	
Index: tests/regression/Filling/3/post/test.conf
===================================================================
--- tests/regression/Filling/3/post/test.conf	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/post/test.conf	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -0,0 +1,1077 @@
+# 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	672	# 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	672	# 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	672	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	672	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	672	# 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	670	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+Ion_Type3	331	8	1.0	3	3	15.99900000000	Oxygen	O
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type1_9	17.901459143	17.142857143	18.151425143	0 # molecule nr 8
+Ion_Type1_10	17.901459143	17.142857143	17.142857143	0 # molecule nr 9
+Ion_Type1_11	0.758602000	0.000000000	6.722853714	0 # molecule nr 10
+Ion_Type1_12	0.758602000	0.000000000	5.714285714	0 # molecule nr 11
+Ion_Type1_13	0.758602000	0.000000000	9.579996571	0 # molecule nr 12
+Ion_Type1_14	0.758602000	0.000000000	8.571428571	0 # molecule nr 13
+Ion_Type1_15	0.758602000	0.000000000	12.437139429	0 # molecule nr 14
+Ion_Type1_16	0.758602000	0.000000000	11.428571429	0 # molecule nr 15
+Ion_Type1_17	0.758602000	0.000000000	15.294282286	0 # molecule nr 16
+Ion_Type1_18	0.758602000	0.000000000	14.285714286	0 # molecule nr 17
+Ion_Type1_19	0.758602000	0.000000000	18.151425143	0 # molecule nr 18
+Ion_Type1_20	0.758602000	0.000000000	17.142857143	0 # molecule nr 19
+Ion_Type1_21	0.758602000	2.857142857	1.008568000	0 # molecule nr 20
+Ion_Type1_22	0.758602000	2.857142857	0.000000000	0 # molecule nr 21
+Ion_Type1_23	0.758602000	2.857142857	3.865710857	0 # molecule nr 22
+Ion_Type1_24	0.758602000	2.857142857	2.857142857	0 # molecule nr 23
+Ion_Type1_25	0.758602000	2.857142857	6.722853714	0 # molecule nr 24
+Ion_Type1_26	0.758602000	2.857142857	5.714285714	0 # molecule nr 25
+Ion_Type1_27	0.758602000	2.857142857	9.579996571	0 # molecule nr 26
+Ion_Type1_28	0.758602000	2.857142857	8.571428571	0 # molecule nr 27
+Ion_Type1_29	0.758602000	2.857142857	12.437139429	0 # molecule nr 28
+Ion_Type1_30	0.758602000	2.857142857	11.428571429	0 # molecule nr 29
+Ion_Type1_31	0.758602000	2.857142857	15.294282286	0 # molecule nr 30
+Ion_Type1_32	0.758602000	2.857142857	14.285714286	0 # molecule nr 31
+Ion_Type1_33	0.758602000	2.857142857	18.151425143	0 # molecule nr 32
+Ion_Type1_34	0.758602000	2.857142857	17.142857143	0 # molecule nr 33
+Ion_Type1_35	0.758602000	5.714285714	1.008568000	0 # molecule nr 34
+Ion_Type1_36	0.758602000	5.714285714	0.000000000	0 # molecule nr 35
+Ion_Type1_37	0.758602000	5.714285714	3.865710857	0 # molecule nr 36
+Ion_Type1_38	0.758602000	5.714285714	2.857142857	0 # molecule nr 37
+Ion_Type1_39	0.758602000	5.714285714	6.722853714	0 # molecule nr 38
+Ion_Type1_40	0.758602000	5.714285714	5.714285714	0 # molecule nr 39
+Ion_Type1_41	0.758602000	5.714285714	9.579996571	0 # molecule nr 40
+Ion_Type1_42	0.758602000	5.714285714	8.571428571	0 # molecule nr 41
+Ion_Type1_43	0.758602000	5.714285714	12.437139429	0 # molecule nr 42
+Ion_Type1_44	0.758602000	5.714285714	11.428571429	0 # molecule nr 43
+Ion_Type1_45	0.758602000	5.714285714	15.294282286	0 # molecule nr 44
+Ion_Type1_46	0.758602000	5.714285714	14.285714286	0 # molecule nr 45
+Ion_Type1_47	0.758602000	5.714285714	18.151425143	0 # molecule nr 46
+Ion_Type1_48	0.758602000	5.714285714	17.142857143	0 # molecule nr 47
+Ion_Type1_49	0.758602000	8.571428571	1.008568000	0 # molecule nr 48
+Ion_Type1_50	0.758602000	8.571428571	0.000000000	0 # molecule nr 49
+Ion_Type1_51	0.758602000	8.571428571	3.865710857	0 # molecule nr 50
+Ion_Type1_52	0.758602000	8.571428571	2.857142857	0 # molecule nr 51
+Ion_Type1_53	0.758602000	8.571428571	6.722853714	0 # molecule nr 52
+Ion_Type1_54	0.758602000	8.571428571	5.714285714	0 # molecule nr 53
+Ion_Type1_55	0.758602000	8.571428571	9.579996571	0 # molecule nr 54
+Ion_Type1_56	0.758602000	8.571428571	8.571428571	0 # molecule nr 55
+Ion_Type1_57	0.758602000	8.571428571	12.437139429	0 # molecule nr 56
+Ion_Type1_58	0.758602000	8.571428571	11.428571429	0 # molecule nr 57
+Ion_Type1_59	0.758602000	8.571428571	15.294282286	0 # molecule nr 58
+Ion_Type1_60	0.758602000	8.571428571	14.285714286	0 # molecule nr 59
+Ion_Type1_61	0.758602000	8.571428571	18.151425143	0 # molecule nr 60
+Ion_Type1_62	0.758602000	8.571428571	17.142857143	0 # molecule nr 61
+Ion_Type1_63	0.758602000	11.428571429	1.008568000	0 # molecule nr 62
+Ion_Type1_64	0.758602000	11.428571429	0.000000000	0 # molecule nr 63
+Ion_Type1_65	0.758602000	11.428571429	3.865710857	0 # molecule nr 64
+Ion_Type1_66	0.758602000	11.428571429	2.857142857	0 # molecule nr 65
+Ion_Type1_67	0.758602000	11.428571429	6.722853714	0 # molecule nr 66
+Ion_Type1_68	0.758602000	11.428571429	5.714285714	0 # molecule nr 67
+Ion_Type1_69	0.758602000	11.428571429	9.579996571	0 # molecule nr 68
+Ion_Type1_70	0.758602000	11.428571429	8.571428571	0 # molecule nr 69
+Ion_Type1_71	0.758602000	11.428571429	12.437139429	0 # molecule nr 70
+Ion_Type1_72	0.758602000	11.428571429	11.428571429	0 # molecule nr 71
+Ion_Type1_73	0.758602000	11.428571429	15.294282286	0 # molecule nr 72
+Ion_Type1_74	0.758602000	11.428571429	14.285714286	0 # molecule nr 73
+Ion_Type1_75	0.758602000	11.428571429	18.151425143	0 # molecule nr 74
+Ion_Type1_76	0.758602000	11.428571429	17.142857143	0 # molecule nr 75
+Ion_Type1_77	0.758602000	14.285714286	1.008568000	0 # molecule nr 76
+Ion_Type1_78	0.758602000	14.285714286	0.000000000	0 # molecule nr 77
+Ion_Type1_79	0.758602000	14.285714286	3.865710857	0 # molecule nr 78
+Ion_Type1_80	0.758602000	14.285714286	2.857142857	0 # molecule nr 79
+Ion_Type1_81	0.758602000	14.285714286	6.722853714	0 # molecule nr 80
+Ion_Type1_82	0.758602000	14.285714286	5.714285714	0 # molecule nr 81
+Ion_Type1_83	0.758602000	14.285714286	9.579996571	0 # molecule nr 82
+Ion_Type1_84	0.758602000	14.285714286	8.571428571	0 # molecule nr 83
+Ion_Type1_85	0.758602000	14.285714286	12.437139429	0 # molecule nr 84
+Ion_Type1_86	0.758602000	14.285714286	11.428571429	0 # molecule nr 85
+Ion_Type1_87	0.758602000	14.285714286	15.294282286	0 # molecule nr 86
+Ion_Type1_88	0.758602000	14.285714286	14.285714286	0 # molecule nr 87
+Ion_Type1_89	0.758602000	14.285714286	18.151425143	0 # molecule nr 88
+Ion_Type1_90	0.758602000	14.285714286	17.142857143	0 # molecule nr 89
+Ion_Type1_91	0.758602000	17.142857143	1.008568000	0 # molecule nr 90
+Ion_Type1_92	0.758602000	17.142857143	0.000000000	0 # molecule nr 91
+Ion_Type1_93	0.758602000	17.142857143	3.865710857	0 # molecule nr 92
+Ion_Type1_94	0.758602000	17.142857143	2.857142857	0 # molecule nr 93
+Ion_Type1_95	0.758602000	17.142857143	6.722853714	0 # molecule nr 94
+Ion_Type1_96	0.758602000	17.142857143	5.714285714	0 # molecule nr 95
+Ion_Type1_97	0.758602000	17.142857143	9.579996571	0 # molecule nr 96
+Ion_Type1_98	0.758602000	17.142857143	8.571428571	0 # molecule nr 97
+Ion_Type1_99	0.758602000	17.142857143	12.437139429	0 # molecule nr 98
+Ion_Type1_100	0.758602000	17.142857143	11.428571429	0 # molecule nr 99
+Ion_Type1_101	0.758602000	17.142857143	15.294282286	0 # molecule nr 100
+Ion_Type1_102	0.758602000	17.142857143	14.285714286	0 # molecule nr 101
+Ion_Type1_103	0.758602000	17.142857143	18.151425143	0 # molecule nr 102
+Ion_Type1_104	0.758602000	17.142857143	17.142857143	0 # molecule nr 103
+Ion_Type1_105	3.615744857	0.000000000	3.865710857	0 # molecule nr 104
+Ion_Type1_106	3.615744857	0.000000000	2.857142857	0 # molecule nr 105
+Ion_Type1_107	3.615744857	0.000000000	6.722853714	0 # molecule nr 106
+Ion_Type1_108	3.615744857	0.000000000	5.714285714	0 # molecule nr 107
+Ion_Type1_109	3.615744857	0.000000000	9.579996571	0 # molecule nr 108
+Ion_Type1_110	3.615744857	0.000000000	8.571428571	0 # molecule nr 109
+Ion_Type1_111	3.615744857	0.000000000	12.437139429	0 # molecule nr 110
+Ion_Type1_112	3.615744857	0.000000000	11.428571429	0 # molecule nr 111
+Ion_Type1_113	3.615744857	0.000000000	15.294282286	0 # molecule nr 112
+Ion_Type1_114	3.615744857	0.000000000	14.285714286	0 # molecule nr 113
+Ion_Type1_115	3.615744857	0.000000000	18.151425143	0 # molecule nr 114
+Ion_Type1_116	3.615744857	0.000000000	17.142857143	0 # molecule nr 115
+Ion_Type1_117	3.615744857	2.857142857	1.008568000	0 # molecule nr 116
+Ion_Type1_118	3.615744857	2.857142857	0.000000000	0 # molecule nr 117
+Ion_Type1_119	3.615744857	2.857142857	3.865710857	0 # molecule nr 118
+Ion_Type1_120	3.615744857	2.857142857	2.857142857	0 # molecule nr 119
+Ion_Type1_121	3.615744857	2.857142857	6.722853714	0 # molecule nr 120
+Ion_Type1_122	3.615744857	2.857142857	5.714285714	0 # molecule nr 121
+Ion_Type1_123	3.615744857	2.857142857	9.579996571	0 # molecule nr 122
+Ion_Type1_124	3.615744857	2.857142857	8.571428571	0 # molecule nr 123
+Ion_Type1_125	3.615744857	2.857142857	12.437139429	0 # molecule nr 124
+Ion_Type1_126	3.615744857	2.857142857	11.428571429	0 # molecule nr 125
+Ion_Type1_127	3.615744857	2.857142857	15.294282286	0 # molecule nr 126
+Ion_Type1_128	3.615744857	2.857142857	14.285714286	0 # molecule nr 127
+Ion_Type1_129	3.615744857	2.857142857	18.151425143	0 # molecule nr 128
+Ion_Type1_130	3.615744857	2.857142857	17.142857143	0 # molecule nr 129
+Ion_Type1_131	3.615744857	5.714285714	1.008568000	0 # molecule nr 130
+Ion_Type1_132	3.615744857	5.714285714	0.000000000	0 # molecule nr 131
+Ion_Type1_133	3.615744857	5.714285714	3.865710857	0 # molecule nr 132
+Ion_Type1_134	3.615744857	5.714285714	2.857142857	0 # molecule nr 133
+Ion_Type1_135	3.615744857	5.714285714	6.722853714	0 # molecule nr 134
+Ion_Type1_136	3.615744857	5.714285714	5.714285714	0 # molecule nr 135
+Ion_Type1_137	3.615744857	5.714285714	9.579996571	0 # molecule nr 136
+Ion_Type1_138	3.615744857	5.714285714	8.571428571	0 # molecule nr 137
+Ion_Type1_139	3.615744857	5.714285714	12.437139429	0 # molecule nr 138
+Ion_Type1_140	3.615744857	5.714285714	11.428571429	0 # molecule nr 139
+Ion_Type1_141	3.615744857	5.714285714	15.294282286	0 # molecule nr 140
+Ion_Type1_142	3.615744857	5.714285714	14.285714286	0 # molecule nr 141
+Ion_Type1_143	3.615744857	5.714285714	18.151425143	0 # molecule nr 142
+Ion_Type1_144	3.615744857	5.714285714	17.142857143	0 # molecule nr 143
+Ion_Type1_145	3.615744857	8.571428571	1.008568000	0 # molecule nr 144
+Ion_Type1_146	3.615744857	8.571428571	0.000000000	0 # molecule nr 145
+Ion_Type1_147	3.615744857	8.571428571	3.865710857	0 # molecule nr 146
+Ion_Type1_148	3.615744857	8.571428571	2.857142857	0 # molecule nr 147
+Ion_Type1_149	3.615744857	8.571428571	6.722853714	0 # molecule nr 148
+Ion_Type1_150	3.615744857	8.571428571	5.714285714	0 # molecule nr 149
+Ion_Type1_151	3.615744857	8.571428571	9.579996571	0 # molecule nr 150
+Ion_Type1_152	3.615744857	8.571428571	8.571428571	0 # molecule nr 151
+Ion_Type1_153	3.615744857	8.571428571	12.437139429	0 # molecule nr 152
+Ion_Type1_154	3.615744857	8.571428571	11.428571429	0 # molecule nr 153
+Ion_Type1_155	3.615744857	8.571428571	15.294282286	0 # molecule nr 154
+Ion_Type1_156	3.615744857	8.571428571	14.285714286	0 # molecule nr 155
+Ion_Type1_157	3.615744857	8.571428571	18.151425143	0 # molecule nr 156
+Ion_Type1_158	3.615744857	8.571428571	17.142857143	0 # molecule nr 157
+Ion_Type1_159	3.615744857	11.428571429	1.008568000	0 # molecule nr 158
+Ion_Type1_160	3.615744857	11.428571429	0.000000000	0 # molecule nr 159
+Ion_Type1_161	3.615744857	11.428571429	3.865710857	0 # molecule nr 160
+Ion_Type1_162	3.615744857	11.428571429	2.857142857	0 # molecule nr 161
+Ion_Type1_163	3.615744857	11.428571429	6.722853714	0 # molecule nr 162
+Ion_Type1_164	3.615744857	11.428571429	5.714285714	0 # molecule nr 163
+Ion_Type1_165	3.615744857	11.428571429	9.579996571	0 # molecule nr 164
+Ion_Type1_166	3.615744857	11.428571429	8.571428571	0 # molecule nr 165
+Ion_Type1_167	3.615744857	11.428571429	12.437139429	0 # molecule nr 166
+Ion_Type1_168	3.615744857	11.428571429	11.428571429	0 # molecule nr 167
+Ion_Type1_169	3.615744857	11.428571429	15.294282286	0 # molecule nr 168
+Ion_Type1_170	3.615744857	11.428571429	14.285714286	0 # molecule nr 169
+Ion_Type1_171	3.615744857	11.428571429	18.151425143	0 # molecule nr 170
+Ion_Type1_172	3.615744857	11.428571429	17.142857143	0 # molecule nr 171
+Ion_Type1_173	3.615744857	14.285714286	1.008568000	0 # molecule nr 172
+Ion_Type1_174	3.615744857	14.285714286	0.000000000	0 # molecule nr 173
+Ion_Type1_175	3.615744857	14.285714286	3.865710857	0 # molecule nr 174
+Ion_Type1_176	3.615744857	14.285714286	2.857142857	0 # molecule nr 175
+Ion_Type1_177	3.615744857	14.285714286	6.722853714	0 # molecule nr 176
+Ion_Type1_178	3.615744857	14.285714286	5.714285714	0 # molecule nr 177
+Ion_Type1_179	3.615744857	14.285714286	9.579996571	0 # molecule nr 178
+Ion_Type1_180	3.615744857	14.285714286	8.571428571	0 # molecule nr 179
+Ion_Type1_181	3.615744857	14.285714286	12.437139429	0 # molecule nr 180
+Ion_Type1_182	3.615744857	14.285714286	11.428571429	0 # molecule nr 181
+Ion_Type1_183	3.615744857	14.285714286	15.294282286	0 # molecule nr 182
+Ion_Type1_184	3.615744857	14.285714286	14.285714286	0 # molecule nr 183
+Ion_Type1_185	3.615744857	14.285714286	18.151425143	0 # molecule nr 184
+Ion_Type1_186	3.615744857	14.285714286	17.142857143	0 # molecule nr 185
+Ion_Type1_187	3.615744857	17.142857143	1.008568000	0 # molecule nr 186
+Ion_Type1_188	3.615744857	17.142857143	0.000000000	0 # molecule nr 187
+Ion_Type1_189	3.615744857	17.142857143	3.865710857	0 # molecule nr 188
+Ion_Type1_190	3.615744857	17.142857143	2.857142857	0 # molecule nr 189
+Ion_Type1_191	3.615744857	17.142857143	6.722853714	0 # molecule nr 190
+Ion_Type1_192	3.615744857	17.142857143	5.714285714	0 # molecule nr 191
+Ion_Type1_193	3.615744857	17.142857143	9.579996571	0 # molecule nr 192
+Ion_Type1_194	3.615744857	17.142857143	8.571428571	0 # molecule nr 193
+Ion_Type1_195	3.615744857	17.142857143	12.437139429	0 # molecule nr 194
+Ion_Type1_196	3.615744857	17.142857143	11.428571429	0 # molecule nr 195
+Ion_Type1_197	3.615744857	17.142857143	15.294282286	0 # molecule nr 196
+Ion_Type1_198	3.615744857	17.142857143	14.285714286	0 # molecule nr 197
+Ion_Type1_199	3.615744857	17.142857143	18.151425143	0 # molecule nr 198
+Ion_Type1_200	3.615744857	17.142857143	17.142857143	0 # molecule nr 199
+Ion_Type1_201	6.472887714	0.000000000	1.008568000	0 # molecule nr 200
+Ion_Type1_202	6.472887714	0.000000000	0.000000000	0 # molecule nr 201
+Ion_Type1_203	6.472887714	0.000000000	3.865710857	0 # molecule nr 202
+Ion_Type1_204	6.472887714	0.000000000	2.857142857	0 # molecule nr 203
+Ion_Type1_205	6.472887714	0.000000000	6.722853714	0 # molecule nr 204
+Ion_Type1_206	6.472887714	0.000000000	5.714285714	0 # molecule nr 205
+Ion_Type1_207	6.472887714	0.000000000	9.579996571	0 # molecule nr 206
+Ion_Type1_208	6.472887714	0.000000000	8.571428571	0 # molecule nr 207
+Ion_Type1_209	6.472887714	0.000000000	12.437139429	0 # molecule nr 208
+Ion_Type1_210	6.472887714	0.000000000	11.428571429	0 # molecule nr 209
+Ion_Type1_211	6.472887714	0.000000000	15.294282286	0 # molecule nr 210
+Ion_Type1_212	6.472887714	0.000000000	14.285714286	0 # molecule nr 211
+Ion_Type1_213	6.472887714	0.000000000	18.151425143	0 # molecule nr 212
+Ion_Type1_214	6.472887714	0.000000000	17.142857143	0 # molecule nr 213
+Ion_Type1_215	6.472887714	2.857142857	1.008568000	0 # molecule nr 214
+Ion_Type1_216	6.472887714	2.857142857	0.000000000	0 # molecule nr 215
+Ion_Type1_217	6.472887714	2.857142857	9.579996571	0 # molecule nr 216
+Ion_Type1_218	6.472887714	2.857142857	8.571428571	0 # molecule nr 217
+Ion_Type1_219	6.472887714	2.857142857	12.437139429	0 # molecule nr 218
+Ion_Type1_220	6.472887714	2.857142857	11.428571429	0 # molecule nr 219
+Ion_Type1_221	6.472887714	2.857142857	15.294282286	0 # molecule nr 220
+Ion_Type1_222	6.472887714	2.857142857	14.285714286	0 # molecule nr 221
+Ion_Type1_223	6.472887714	2.857142857	18.151425143	0 # molecule nr 222
+Ion_Type1_224	6.472887714	2.857142857	17.142857143	0 # molecule nr 223
+Ion_Type1_225	6.472887714	5.714285714	1.008568000	0 # molecule nr 224
+Ion_Type1_226	6.472887714	5.714285714	0.000000000	0 # molecule nr 225
+Ion_Type1_227	6.472887714	5.714285714	6.722853714	0 # molecule nr 226
+Ion_Type1_228	6.472887714	5.714285714	5.714285714	0 # molecule nr 227
+Ion_Type1_229	6.472887714	5.714285714	9.579996571	0 # molecule nr 228
+Ion_Type1_230	6.472887714	5.714285714	8.571428571	0 # molecule nr 229
+Ion_Type1_231	6.472887714	5.714285714	12.437139429	0 # molecule nr 230
+Ion_Type1_232	6.472887714	5.714285714	11.428571429	0 # molecule nr 231
+Ion_Type1_233	6.472887714	5.714285714	15.294282286	0 # molecule nr 232
+Ion_Type1_234	6.472887714	5.714285714	14.285714286	0 # molecule nr 233
+Ion_Type1_235	6.472887714	5.714285714	18.151425143	0 # molecule nr 234
+Ion_Type1_236	6.472887714	5.714285714	17.142857143	0 # molecule nr 235
+Ion_Type1_237	6.472887714	8.571428571	1.008568000	0 # molecule nr 236
+Ion_Type1_238	6.472887714	8.571428571	0.000000000	0 # molecule nr 237
+Ion_Type1_239	6.472887714	8.571428571	3.865710857	0 # molecule nr 238
+Ion_Type1_240	6.472887714	8.571428571	2.857142857	0 # molecule nr 239
+Ion_Type1_241	6.472887714	8.571428571	6.722853714	0 # molecule nr 240
+Ion_Type1_242	6.472887714	8.571428571	5.714285714	0 # molecule nr 241
+Ion_Type1_243	6.472887714	8.571428571	9.579996571	0 # molecule nr 242
+Ion_Type1_244	6.472887714	8.571428571	8.571428571	0 # molecule nr 243
+Ion_Type1_245	6.472887714	8.571428571	12.437139429	0 # molecule nr 244
+Ion_Type1_246	6.472887714	8.571428571	11.428571429	0 # molecule nr 245
+Ion_Type1_247	6.472887714	8.571428571	15.294282286	0 # molecule nr 246
+Ion_Type1_248	6.472887714	8.571428571	14.285714286	0 # molecule nr 247
+Ion_Type1_249	6.472887714	8.571428571	18.151425143	0 # molecule nr 248
+Ion_Type1_250	6.472887714	8.571428571	17.142857143	0 # molecule nr 249
+Ion_Type1_251	6.472887714	11.428571429	1.008568000	0 # molecule nr 250
+Ion_Type1_252	6.472887714	11.428571429	0.000000000	0 # molecule nr 251
+Ion_Type1_253	6.472887714	11.428571429	3.865710857	0 # molecule nr 252
+Ion_Type1_254	6.472887714	11.428571429	2.857142857	0 # molecule nr 253
+Ion_Type1_255	6.472887714	11.428571429	6.722853714	0 # molecule nr 254
+Ion_Type1_256	6.472887714	11.428571429	5.714285714	0 # molecule nr 255
+Ion_Type1_257	6.472887714	11.428571429	9.579996571	0 # molecule nr 256
+Ion_Type1_258	6.472887714	11.428571429	8.571428571	0 # molecule nr 257
+Ion_Type1_259	6.472887714	11.428571429	12.437139429	0 # molecule nr 258
+Ion_Type1_260	6.472887714	11.428571429	11.428571429	0 # molecule nr 259
+Ion_Type1_261	6.472887714	11.428571429	15.294282286	0 # molecule nr 260
+Ion_Type1_262	6.472887714	11.428571429	14.285714286	0 # molecule nr 261
+Ion_Type1_263	6.472887714	11.428571429	18.151425143	0 # molecule nr 262
+Ion_Type1_264	6.472887714	11.428571429	17.142857143	0 # molecule nr 263
+Ion_Type1_265	6.472887714	14.285714286	1.008568000	0 # molecule nr 264
+Ion_Type1_266	6.472887714	14.285714286	0.000000000	0 # molecule nr 265
+Ion_Type1_267	6.472887714	14.285714286	3.865710857	0 # molecule nr 266
+Ion_Type1_268	6.472887714	14.285714286	2.857142857	0 # molecule nr 267
+Ion_Type1_269	6.472887714	14.285714286	6.722853714	0 # molecule nr 268
+Ion_Type1_270	6.472887714	14.285714286	5.714285714	0 # molecule nr 269
+Ion_Type1_271	6.472887714	14.285714286	9.579996571	0 # molecule nr 270
+Ion_Type1_272	6.472887714	14.285714286	8.571428571	0 # molecule nr 271
+Ion_Type1_273	6.472887714	14.285714286	12.437139429	0 # molecule nr 272
+Ion_Type1_274	6.472887714	14.285714286	11.428571429	0 # molecule nr 273
+Ion_Type1_275	6.472887714	14.285714286	15.294282286	0 # molecule nr 274
+Ion_Type1_276	6.472887714	14.285714286	14.285714286	0 # molecule nr 275
+Ion_Type1_277	6.472887714	14.285714286	18.151425143	0 # molecule nr 276
+Ion_Type1_278	6.472887714	14.285714286	17.142857143	0 # molecule nr 277
+Ion_Type1_279	6.472887714	17.142857143	1.008568000	0 # molecule nr 278
+Ion_Type1_280	6.472887714	17.142857143	0.000000000	0 # molecule nr 279
+Ion_Type1_281	6.472887714	17.142857143	3.865710857	0 # molecule nr 280
+Ion_Type1_282	6.472887714	17.142857143	2.857142857	0 # molecule nr 281
+Ion_Type1_283	6.472887714	17.142857143	6.722853714	0 # molecule nr 282
+Ion_Type1_284	6.472887714	17.142857143	5.714285714	0 # molecule nr 283
+Ion_Type1_285	6.472887714	17.142857143	9.579996571	0 # molecule nr 284
+Ion_Type1_286	6.472887714	17.142857143	8.571428571	0 # molecule nr 285
+Ion_Type1_287	6.472887714	17.142857143	12.437139429	0 # molecule nr 286
+Ion_Type1_288	6.472887714	17.142857143	11.428571429	0 # molecule nr 287
+Ion_Type1_289	6.472887714	17.142857143	15.294282286	0 # molecule nr 288
+Ion_Type1_290	6.472887714	17.142857143	14.285714286	0 # molecule nr 289
+Ion_Type1_291	6.472887714	17.142857143	18.151425143	0 # molecule nr 290
+Ion_Type1_292	6.472887714	17.142857143	17.142857143	0 # molecule nr 291
+Ion_Type1_293	9.330030571	0.000000000	1.008568000	0 # molecule nr 292
+Ion_Type1_294	9.330030571	0.000000000	0.000000000	0 # molecule nr 293
+Ion_Type1_295	9.330030571	0.000000000	3.865710857	0 # molecule nr 294
+Ion_Type1_296	9.330030571	0.000000000	2.857142857	0 # molecule nr 295
+Ion_Type1_297	9.330030571	0.000000000	6.722853714	0 # molecule nr 296
+Ion_Type1_298	9.330030571	0.000000000	5.714285714	0 # molecule nr 297
+Ion_Type1_299	9.330030571	0.000000000	9.579996571	0 # molecule nr 298
+Ion_Type1_300	9.330030571	0.000000000	8.571428571	0 # molecule nr 299
+Ion_Type1_301	9.330030571	0.000000000	12.437139429	0 # molecule nr 300
+Ion_Type1_302	9.330030571	0.000000000	11.428571429	0 # molecule nr 301
+Ion_Type1_303	9.330030571	0.000000000	15.294282286	0 # molecule nr 302
+Ion_Type1_304	9.330030571	0.000000000	14.285714286	0 # molecule nr 303
+Ion_Type1_305	9.330030571	0.000000000	18.151425143	0 # molecule nr 304
+Ion_Type1_306	9.330030571	0.000000000	17.142857143	0 # molecule nr 305
+Ion_Type1_307	9.330030571	2.857142857	1.008568000	0 # molecule nr 306
+Ion_Type1_308	9.330030571	2.857142857	0.000000000	0 # molecule nr 307
+Ion_Type1_309	9.330030571	2.857142857	9.579996571	0 # molecule nr 308
+Ion_Type1_310	9.330030571	2.857142857	8.571428571	0 # molecule nr 309
+Ion_Type1_311	9.330030571	2.857142857	12.437139429	0 # molecule nr 310
+Ion_Type1_312	9.330030571	2.857142857	11.428571429	0 # molecule nr 311
+Ion_Type1_313	9.330030571	2.857142857	15.294282286	0 # molecule nr 312
+Ion_Type1_314	9.330030571	2.857142857	14.285714286	0 # molecule nr 313
+Ion_Type1_315	9.330030571	2.857142857	18.151425143	0 # molecule nr 314
+Ion_Type1_316	9.330030571	2.857142857	17.142857143	0 # molecule nr 315
+Ion_Type1_317	9.330030571	5.714285714	1.008568000	0 # molecule nr 316
+Ion_Type1_318	9.330030571	5.714285714	0.000000000	0 # molecule nr 317
+Ion_Type1_319	9.330030571	5.714285714	9.579996571	0 # molecule nr 318
+Ion_Type1_320	9.330030571	5.714285714	8.571428571	0 # molecule nr 319
+Ion_Type1_321	9.330030571	5.714285714	12.437139429	0 # molecule nr 320
+Ion_Type1_322	9.330030571	5.714285714	11.428571429	0 # molecule nr 321
+Ion_Type1_323	9.330030571	5.714285714	15.294282286	0 # molecule nr 322
+Ion_Type1_324	9.330030571	5.714285714	14.285714286	0 # molecule nr 323
+Ion_Type1_325	9.330030571	5.714285714	18.151425143	0 # molecule nr 324
+Ion_Type1_326	9.330030571	5.714285714	17.142857143	0 # molecule nr 325
+Ion_Type1_327	9.330030571	8.571428571	1.008568000	0 # molecule nr 326
+Ion_Type1_328	9.330030571	8.571428571	0.000000000	0 # molecule nr 327
+Ion_Type1_329	9.330030571	8.571428571	3.865710857	0 # molecule nr 328
+Ion_Type1_330	9.330030571	8.571428571	2.857142857	0 # molecule nr 329
+Ion_Type1_331	9.330030571	8.571428571	6.722853714	0 # molecule nr 330
+Ion_Type1_332	9.330030571	8.571428571	5.714285714	0 # molecule nr 331
+Ion_Type1_333	9.330030571	8.571428571	9.579996571	0 # molecule nr 332
+Ion_Type1_334	9.330030571	8.571428571	8.571428571	0 # molecule nr 333
+Ion_Type1_335	9.330030571	8.571428571	12.437139429	0 # molecule nr 334
+Ion_Type1_336	9.330030571	8.571428571	11.428571429	0 # molecule nr 335
+Ion_Type1_337	9.330030571	8.571428571	15.294282286	0 # molecule nr 336
+Ion_Type1_338	9.330030571	8.571428571	14.285714286	0 # molecule nr 337
+Ion_Type1_339	9.330030571	8.571428571	18.151425143	0 # molecule nr 338
+Ion_Type1_340	9.330030571	8.571428571	17.142857143	0 # molecule nr 339
+Ion_Type1_341	9.330030571	11.428571429	1.008568000	0 # molecule nr 340
+Ion_Type1_342	9.330030571	11.428571429	0.000000000	0 # molecule nr 341
+Ion_Type1_343	9.330030571	11.428571429	3.865710857	0 # molecule nr 342
+Ion_Type1_344	9.330030571	11.428571429	2.857142857	0 # molecule nr 343
+Ion_Type1_345	9.330030571	11.428571429	6.722853714	0 # molecule nr 344
+Ion_Type1_346	9.330030571	11.428571429	5.714285714	0 # molecule nr 345
+Ion_Type1_347	9.330030571	11.428571429	9.579996571	0 # molecule nr 346
+Ion_Type1_348	9.330030571	11.428571429	8.571428571	0 # molecule nr 347
+Ion_Type1_349	9.330030571	11.428571429	12.437139429	0 # molecule nr 348
+Ion_Type1_350	9.330030571	11.428571429	11.428571429	0 # molecule nr 349
+Ion_Type1_351	9.330030571	11.428571429	15.294282286	0 # molecule nr 350
+Ion_Type1_352	9.330030571	11.428571429	14.285714286	0 # molecule nr 351
+Ion_Type1_353	9.330030571	11.428571429	18.151425143	0 # molecule nr 352
+Ion_Type1_354	9.330030571	11.428571429	17.142857143	0 # molecule nr 353
+Ion_Type1_355	9.330030571	14.285714286	1.008568000	0 # molecule nr 354
+Ion_Type1_356	9.330030571	14.285714286	0.000000000	0 # molecule nr 355
+Ion_Type1_357	9.330030571	14.285714286	3.865710857	0 # molecule nr 356
+Ion_Type1_358	9.330030571	14.285714286	2.857142857	0 # molecule nr 357
+Ion_Type1_359	9.330030571	14.285714286	6.722853714	0 # molecule nr 358
+Ion_Type1_360	9.330030571	14.285714286	5.714285714	0 # molecule nr 359
+Ion_Type1_361	9.330030571	14.285714286	9.579996571	0 # molecule nr 360
+Ion_Type1_362	9.330030571	14.285714286	8.571428571	0 # molecule nr 361
+Ion_Type1_363	9.330030571	14.285714286	12.437139429	0 # molecule nr 362
+Ion_Type1_364	9.330030571	14.285714286	11.428571429	0 # molecule nr 363
+Ion_Type1_365	9.330030571	14.285714286	15.294282286	0 # molecule nr 364
+Ion_Type1_366	9.330030571	14.285714286	14.285714286	0 # molecule nr 365
+Ion_Type1_367	9.330030571	14.285714286	18.151425143	0 # molecule nr 366
+Ion_Type1_368	9.330030571	14.285714286	17.142857143	0 # molecule nr 367
+Ion_Type1_369	9.330030571	17.142857143	1.008568000	0 # molecule nr 368
+Ion_Type1_370	9.330030571	17.142857143	0.000000000	0 # molecule nr 369
+Ion_Type1_371	9.330030571	17.142857143	3.865710857	0 # molecule nr 370
+Ion_Type1_372	9.330030571	17.142857143	2.857142857	0 # molecule nr 371
+Ion_Type1_373	9.330030571	17.142857143	6.722853714	0 # molecule nr 372
+Ion_Type1_374	9.330030571	17.142857143	5.714285714	0 # molecule nr 373
+Ion_Type1_375	9.330030571	17.142857143	9.579996571	0 # molecule nr 374
+Ion_Type1_376	9.330030571	17.142857143	8.571428571	0 # molecule nr 375
+Ion_Type1_377	9.330030571	17.142857143	12.437139429	0 # molecule nr 376
+Ion_Type1_378	9.330030571	17.142857143	11.428571429	0 # molecule nr 377
+Ion_Type1_379	9.330030571	17.142857143	15.294282286	0 # molecule nr 378
+Ion_Type1_380	9.330030571	17.142857143	14.285714286	0 # molecule nr 379
+Ion_Type1_381	9.330030571	17.142857143	18.151425143	0 # molecule nr 380
+Ion_Type1_382	9.330030571	17.142857143	17.142857143	0 # molecule nr 381
+Ion_Type1_383	12.187173429	0.000000000	1.008568000	0 # molecule nr 382
+Ion_Type1_384	12.187173429	0.000000000	0.000000000	0 # molecule nr 383
+Ion_Type1_385	12.187173429	0.000000000	3.865710857	0 # molecule nr 384
+Ion_Type1_386	12.187173429	0.000000000	2.857142857	0 # molecule nr 385
+Ion_Type1_387	12.187173429	0.000000000	6.722853714	0 # molecule nr 386
+Ion_Type1_388	12.187173429	0.000000000	5.714285714	0 # molecule nr 387
+Ion_Type1_389	12.187173429	0.000000000	9.579996571	0 # molecule nr 388
+Ion_Type1_390	12.187173429	0.000000000	8.571428571	0 # molecule nr 389
+Ion_Type1_391	12.187173429	0.000000000	12.437139429	0 # molecule nr 390
+Ion_Type1_392	12.187173429	0.000000000	11.428571429	0 # molecule nr 391
+Ion_Type1_393	12.187173429	0.000000000	15.294282286	0 # molecule nr 392
+Ion_Type1_394	12.187173429	0.000000000	14.285714286	0 # molecule nr 393
+Ion_Type1_395	12.187173429	0.000000000	18.151425143	0 # molecule nr 394
+Ion_Type1_396	12.187173429	0.000000000	17.142857143	0 # molecule nr 395
+Ion_Type1_397	12.187173429	2.857142857	1.008568000	0 # molecule nr 396
+Ion_Type1_398	12.187173429	2.857142857	0.000000000	0 # molecule nr 397
+Ion_Type1_399	12.187173429	2.857142857	6.722853714	0 # molecule nr 398
+Ion_Type1_400	12.187173429	2.857142857	5.714285714	0 # molecule nr 399
+Ion_Type1_401	12.187173429	2.857142857	9.579996571	0 # molecule nr 400
+Ion_Type1_402	12.187173429	2.857142857	8.571428571	0 # molecule nr 401
+Ion_Type1_403	12.187173429	2.857142857	12.437139429	0 # molecule nr 402
+Ion_Type1_404	12.187173429	2.857142857	11.428571429	0 # molecule nr 403
+Ion_Type1_405	12.187173429	2.857142857	15.294282286	0 # molecule nr 404
+Ion_Type1_406	12.187173429	2.857142857	14.285714286	0 # molecule nr 405
+Ion_Type1_407	12.187173429	2.857142857	18.151425143	0 # molecule nr 406
+Ion_Type1_408	12.187173429	2.857142857	17.142857143	0 # molecule nr 407
+Ion_Type1_409	12.187173429	5.714285714	1.008568000	0 # molecule nr 408
+Ion_Type1_410	12.187173429	5.714285714	0.000000000	0 # molecule nr 409
+Ion_Type1_411	12.187173429	5.714285714	6.722853714	0 # molecule nr 410
+Ion_Type1_412	12.187173429	5.714285714	5.714285714	0 # molecule nr 411
+Ion_Type1_413	12.187173429	5.714285714	9.579996571	0 # molecule nr 412
+Ion_Type1_414	12.187173429	5.714285714	8.571428571	0 # molecule nr 413
+Ion_Type1_415	12.187173429	5.714285714	12.437139429	0 # molecule nr 414
+Ion_Type1_416	12.187173429	5.714285714	11.428571429	0 # molecule nr 415
+Ion_Type1_417	12.187173429	5.714285714	15.294282286	0 # molecule nr 416
+Ion_Type1_418	12.187173429	5.714285714	14.285714286	0 # molecule nr 417
+Ion_Type1_419	12.187173429	5.714285714	18.151425143	0 # molecule nr 418
+Ion_Type1_420	12.187173429	5.714285714	17.142857143	0 # molecule nr 419
+Ion_Type1_421	12.187173429	8.571428571	1.008568000	0 # molecule nr 420
+Ion_Type1_422	12.187173429	8.571428571	0.000000000	0 # molecule nr 421
+Ion_Type1_423	12.187173429	8.571428571	3.865710857	0 # molecule nr 422
+Ion_Type1_424	12.187173429	8.571428571	2.857142857	0 # molecule nr 423
+Ion_Type1_425	12.187173429	8.571428571	6.722853714	0 # molecule nr 424
+Ion_Type1_426	12.187173429	8.571428571	5.714285714	0 # molecule nr 425
+Ion_Type1_427	12.187173429	8.571428571	9.579996571	0 # molecule nr 426
+Ion_Type1_428	12.187173429	8.571428571	8.571428571	0 # molecule nr 427
+Ion_Type1_429	12.187173429	8.571428571	12.437139429	0 # molecule nr 428
+Ion_Type1_430	12.187173429	8.571428571	11.428571429	0 # molecule nr 429
+Ion_Type1_431	12.187173429	8.571428571	15.294282286	0 # molecule nr 430
+Ion_Type1_432	12.187173429	8.571428571	14.285714286	0 # molecule nr 431
+Ion_Type1_433	12.187173429	8.571428571	18.151425143	0 # molecule nr 432
+Ion_Type1_434	12.187173429	8.571428571	17.142857143	0 # molecule nr 433
+Ion_Type1_435	12.187173429	11.428571429	1.008568000	0 # molecule nr 434
+Ion_Type1_436	12.187173429	11.428571429	0.000000000	0 # molecule nr 435
+Ion_Type1_437	12.187173429	11.428571429	3.865710857	0 # molecule nr 436
+Ion_Type1_438	12.187173429	11.428571429	2.857142857	0 # molecule nr 437
+Ion_Type1_439	12.187173429	11.428571429	6.722853714	0 # molecule nr 438
+Ion_Type1_440	12.187173429	11.428571429	5.714285714	0 # molecule nr 439
+Ion_Type1_441	12.187173429	11.428571429	9.579996571	0 # molecule nr 440
+Ion_Type1_442	12.187173429	11.428571429	8.571428571	0 # molecule nr 441
+Ion_Type1_443	12.187173429	11.428571429	12.437139429	0 # molecule nr 442
+Ion_Type1_444	12.187173429	11.428571429	11.428571429	0 # molecule nr 443
+Ion_Type1_445	12.187173429	11.428571429	15.294282286	0 # molecule nr 444
+Ion_Type1_446	12.187173429	11.428571429	14.285714286	0 # molecule nr 445
+Ion_Type1_447	12.187173429	11.428571429	18.151425143	0 # molecule nr 446
+Ion_Type1_448	12.187173429	11.428571429	17.142857143	0 # molecule nr 447
+Ion_Type1_449	12.187173429	14.285714286	1.008568000	0 # molecule nr 448
+Ion_Type1_450	12.187173429	14.285714286	0.000000000	0 # molecule nr 449
+Ion_Type1_451	12.187173429	14.285714286	3.865710857	0 # molecule nr 450
+Ion_Type1_452	12.187173429	14.285714286	2.857142857	0 # molecule nr 451
+Ion_Type1_453	12.187173429	14.285714286	6.722853714	0 # molecule nr 452
+Ion_Type1_454	12.187173429	14.285714286	5.714285714	0 # molecule nr 453
+Ion_Type1_455	12.187173429	14.285714286	9.579996571	0 # molecule nr 454
+Ion_Type1_456	12.187173429	14.285714286	8.571428571	0 # molecule nr 455
+Ion_Type1_457	12.187173429	14.285714286	12.437139429	0 # molecule nr 456
+Ion_Type1_458	12.187173429	14.285714286	11.428571429	0 # molecule nr 457
+Ion_Type1_459	12.187173429	14.285714286	15.294282286	0 # molecule nr 458
+Ion_Type1_460	12.187173429	14.285714286	14.285714286	0 # molecule nr 459
+Ion_Type1_461	12.187173429	14.285714286	18.151425143	0 # molecule nr 460
+Ion_Type1_462	12.187173429	14.285714286	17.142857143	0 # molecule nr 461
+Ion_Type1_463	12.187173429	17.142857143	1.008568000	0 # molecule nr 462
+Ion_Type1_464	12.187173429	17.142857143	0.000000000	0 # molecule nr 463
+Ion_Type1_465	12.187173429	17.142857143	3.865710857	0 # molecule nr 464
+Ion_Type1_466	12.187173429	17.142857143	2.857142857	0 # molecule nr 465
+Ion_Type1_467	12.187173429	17.142857143	6.722853714	0 # molecule nr 466
+Ion_Type1_468	12.187173429	17.142857143	5.714285714	0 # molecule nr 467
+Ion_Type1_469	12.187173429	17.142857143	9.579996571	0 # molecule nr 468
+Ion_Type1_470	12.187173429	17.142857143	8.571428571	0 # molecule nr 469
+Ion_Type1_471	12.187173429	17.142857143	12.437139429	0 # molecule nr 470
+Ion_Type1_472	12.187173429	17.142857143	11.428571429	0 # molecule nr 471
+Ion_Type1_473	12.187173429	17.142857143	15.294282286	0 # molecule nr 472
+Ion_Type1_474	12.187173429	17.142857143	14.285714286	0 # molecule nr 473
+Ion_Type1_475	12.187173429	17.142857143	18.151425143	0 # molecule nr 474
+Ion_Type1_476	12.187173429	17.142857143	17.142857143	0 # molecule nr 475
+Ion_Type1_477	15.044316286	0.000000000	1.008568000	0 # molecule nr 476
+Ion_Type1_478	15.044316286	0.000000000	0.000000000	0 # molecule nr 477
+Ion_Type1_479	15.044316286	0.000000000	3.865710857	0 # molecule nr 478
+Ion_Type1_480	15.044316286	0.000000000	2.857142857	0 # molecule nr 479
+Ion_Type1_481	15.044316286	0.000000000	6.722853714	0 # molecule nr 480
+Ion_Type1_482	15.044316286	0.000000000	5.714285714	0 # molecule nr 481
+Ion_Type1_483	15.044316286	0.000000000	9.579996571	0 # molecule nr 482
+Ion_Type1_484	15.044316286	0.000000000	8.571428571	0 # molecule nr 483
+Ion_Type1_485	15.044316286	0.000000000	12.437139429	0 # molecule nr 484
+Ion_Type1_486	15.044316286	0.000000000	11.428571429	0 # molecule nr 485
+Ion_Type1_487	15.044316286	0.000000000	15.294282286	0 # molecule nr 486
+Ion_Type1_488	15.044316286	0.000000000	14.285714286	0 # molecule nr 487
+Ion_Type1_489	15.044316286	0.000000000	18.151425143	0 # molecule nr 488
+Ion_Type1_490	15.044316286	0.000000000	17.142857143	0 # molecule nr 489
+Ion_Type1_491	15.044316286	2.857142857	1.008568000	0 # molecule nr 490
+Ion_Type1_492	15.044316286	2.857142857	0.000000000	0 # molecule nr 491
+Ion_Type1_493	15.044316286	2.857142857	3.865710857	0 # molecule nr 492
+Ion_Type1_494	15.044316286	2.857142857	2.857142857	0 # molecule nr 493
+Ion_Type1_495	15.044316286	2.857142857	6.722853714	0 # molecule nr 494
+Ion_Type1_496	15.044316286	2.857142857	5.714285714	0 # molecule nr 495
+Ion_Type1_497	15.044316286	2.857142857	9.579996571	0 # molecule nr 496
+Ion_Type1_498	15.044316286	2.857142857	8.571428571	0 # molecule nr 497
+Ion_Type1_499	15.044316286	2.857142857	12.437139429	0 # molecule nr 498
+Ion_Type1_500	15.044316286	2.857142857	11.428571429	0 # molecule nr 499
+Ion_Type1_501	15.044316286	2.857142857	15.294282286	0 # molecule nr 500
+Ion_Type1_502	15.044316286	2.857142857	14.285714286	0 # molecule nr 501
+Ion_Type1_503	15.044316286	2.857142857	18.151425143	0 # molecule nr 502
+Ion_Type1_504	15.044316286	2.857142857	17.142857143	0 # molecule nr 503
+Ion_Type1_505	15.044316286	5.714285714	1.008568000	0 # molecule nr 504
+Ion_Type1_506	15.044316286	5.714285714	0.000000000	0 # molecule nr 505
+Ion_Type1_507	15.044316286	5.714285714	3.865710857	0 # molecule nr 506
+Ion_Type1_508	15.044316286	5.714285714	2.857142857	0 # molecule nr 507
+Ion_Type1_509	15.044316286	5.714285714	6.722853714	0 # molecule nr 508
+Ion_Type1_510	15.044316286	5.714285714	5.714285714	0 # molecule nr 509
+Ion_Type1_511	15.044316286	5.714285714	9.579996571	0 # molecule nr 510
+Ion_Type1_512	15.044316286	5.714285714	8.571428571	0 # molecule nr 511
+Ion_Type1_513	15.044316286	5.714285714	12.437139429	0 # molecule nr 512
+Ion_Type1_514	15.044316286	5.714285714	11.428571429	0 # molecule nr 513
+Ion_Type1_515	15.044316286	5.714285714	15.294282286	0 # molecule nr 514
+Ion_Type1_516	15.044316286	5.714285714	14.285714286	0 # molecule nr 515
+Ion_Type1_517	15.044316286	5.714285714	18.151425143	0 # molecule nr 516
+Ion_Type1_518	15.044316286	5.714285714	17.142857143	0 # molecule nr 517
+Ion_Type1_519	15.044316286	8.571428571	1.008568000	0 # molecule nr 518
+Ion_Type1_520	15.044316286	8.571428571	0.000000000	0 # molecule nr 519
+Ion_Type1_521	15.044316286	8.571428571	3.865710857	0 # molecule nr 520
+Ion_Type1_522	15.044316286	8.571428571	2.857142857	0 # molecule nr 521
+Ion_Type1_523	15.044316286	8.571428571	6.722853714	0 # molecule nr 522
+Ion_Type1_524	15.044316286	8.571428571	5.714285714	0 # molecule nr 523
+Ion_Type1_525	15.044316286	8.571428571	9.579996571	0 # molecule nr 524
+Ion_Type1_526	15.044316286	8.571428571	8.571428571	0 # molecule nr 525
+Ion_Type1_527	15.044316286	8.571428571	12.437139429	0 # molecule nr 526
+Ion_Type1_528	15.044316286	8.571428571	11.428571429	0 # molecule nr 527
+Ion_Type1_529	15.044316286	8.571428571	15.294282286	0 # molecule nr 528
+Ion_Type1_530	15.044316286	8.571428571	14.285714286	0 # molecule nr 529
+Ion_Type1_531	15.044316286	8.571428571	18.151425143	0 # molecule nr 530
+Ion_Type1_532	15.044316286	8.571428571	17.142857143	0 # molecule nr 531
+Ion_Type1_533	15.044316286	11.428571429	1.008568000	0 # molecule nr 532
+Ion_Type1_534	15.044316286	11.428571429	0.000000000	0 # molecule nr 533
+Ion_Type1_535	15.044316286	11.428571429	3.865710857	0 # molecule nr 534
+Ion_Type1_536	15.044316286	11.428571429	2.857142857	0 # molecule nr 535
+Ion_Type1_537	15.044316286	11.428571429	6.722853714	0 # molecule nr 536
+Ion_Type1_538	15.044316286	11.428571429	5.714285714	0 # molecule nr 537
+Ion_Type1_539	15.044316286	11.428571429	9.579996571	0 # molecule nr 538
+Ion_Type1_540	15.044316286	11.428571429	8.571428571	0 # molecule nr 539
+Ion_Type1_541	15.044316286	11.428571429	12.437139429	0 # molecule nr 540
+Ion_Type1_542	15.044316286	11.428571429	11.428571429	0 # molecule nr 541
+Ion_Type1_543	15.044316286	11.428571429	15.294282286	0 # molecule nr 542
+Ion_Type1_544	15.044316286	11.428571429	14.285714286	0 # molecule nr 543
+Ion_Type1_545	15.044316286	11.428571429	18.151425143	0 # molecule nr 544
+Ion_Type1_546	15.044316286	11.428571429	17.142857143	0 # molecule nr 545
+Ion_Type1_547	15.044316286	14.285714286	1.008568000	0 # molecule nr 546
+Ion_Type1_548	15.044316286	14.285714286	0.000000000	0 # molecule nr 547
+Ion_Type1_549	15.044316286	14.285714286	3.865710857	0 # molecule nr 548
+Ion_Type1_550	15.044316286	14.285714286	2.857142857	0 # molecule nr 549
+Ion_Type1_551	15.044316286	14.285714286	6.722853714	0 # molecule nr 550
+Ion_Type1_552	15.044316286	14.285714286	5.714285714	0 # molecule nr 551
+Ion_Type1_553	15.044316286	14.285714286	9.579996571	0 # molecule nr 552
+Ion_Type1_554	15.044316286	14.285714286	8.571428571	0 # molecule nr 553
+Ion_Type1_555	15.044316286	14.285714286	12.437139429	0 # molecule nr 554
+Ion_Type1_556	15.044316286	14.285714286	11.428571429	0 # molecule nr 555
+Ion_Type1_557	15.044316286	14.285714286	15.294282286	0 # molecule nr 556
+Ion_Type1_558	15.044316286	14.285714286	14.285714286	0 # molecule nr 557
+Ion_Type1_559	15.044316286	14.285714286	18.151425143	0 # molecule nr 558
+Ion_Type1_560	15.044316286	14.285714286	17.142857143	0 # molecule nr 559
+Ion_Type1_561	15.044316286	17.142857143	1.008568000	0 # molecule nr 560
+Ion_Type1_562	15.044316286	17.142857143	0.000000000	0 # molecule nr 561
+Ion_Type1_563	15.044316286	17.142857143	3.865710857	0 # molecule nr 562
+Ion_Type1_564	15.044316286	17.142857143	2.857142857	0 # molecule nr 563
+Ion_Type1_565	15.044316286	17.142857143	6.722853714	0 # molecule nr 564
+Ion_Type1_566	15.044316286	17.142857143	5.714285714	0 # molecule nr 565
+Ion_Type1_567	15.044316286	17.142857143	9.579996571	0 # molecule nr 566
+Ion_Type1_568	15.044316286	17.142857143	8.571428571	0 # molecule nr 567
+Ion_Type1_569	15.044316286	17.142857143	12.437139429	0 # molecule nr 568
+Ion_Type1_570	15.044316286	17.142857143	11.428571429	0 # molecule nr 569
+Ion_Type1_571	15.044316286	17.142857143	15.294282286	0 # molecule nr 570
+Ion_Type1_572	15.044316286	17.142857143	14.285714286	0 # molecule nr 571
+Ion_Type1_573	15.044316286	17.142857143	18.151425143	0 # molecule nr 572
+Ion_Type1_574	15.044316286	17.142857143	17.142857143	0 # molecule nr 573
+Ion_Type1_575	17.901459143	0.000000000	1.008568000	0 # molecule nr 574
+Ion_Type1_576	17.901459143	0.000000000	0.000000000	0 # molecule nr 575
+Ion_Type1_577	17.901459143	0.000000000	3.865710857	0 # molecule nr 576
+Ion_Type1_578	17.901459143	0.000000000	2.857142857	0 # molecule nr 577
+Ion_Type1_579	17.901459143	0.000000000	6.722853714	0 # molecule nr 578
+Ion_Type1_580	17.901459143	0.000000000	5.714285714	0 # molecule nr 579
+Ion_Type1_581	17.901459143	0.000000000	9.579996571	0 # molecule nr 580
+Ion_Type1_582	17.901459143	0.000000000	8.571428571	0 # molecule nr 581
+Ion_Type1_583	17.901459143	0.000000000	12.437139429	0 # molecule nr 582
+Ion_Type1_584	17.901459143	0.000000000	11.428571429	0 # molecule nr 583
+Ion_Type1_585	17.901459143	0.000000000	15.294282286	0 # molecule nr 584
+Ion_Type1_586	17.901459143	0.000000000	14.285714286	0 # molecule nr 585
+Ion_Type1_587	17.901459143	0.000000000	18.151425143	0 # molecule nr 586
+Ion_Type1_588	17.901459143	0.000000000	17.142857143	0 # molecule nr 587
+Ion_Type1_589	17.901459143	2.857142857	1.008568000	0 # molecule nr 588
+Ion_Type1_590	17.901459143	2.857142857	0.000000000	0 # molecule nr 589
+Ion_Type1_591	17.901459143	2.857142857	3.865710857	0 # molecule nr 590
+Ion_Type1_592	17.901459143	2.857142857	2.857142857	0 # molecule nr 591
+Ion_Type1_593	17.901459143	2.857142857	6.722853714	0 # molecule nr 592
+Ion_Type1_594	17.901459143	2.857142857	5.714285714	0 # molecule nr 593
+Ion_Type1_595	17.901459143	2.857142857	9.579996571	0 # molecule nr 594
+Ion_Type1_596	17.901459143	2.857142857	8.571428571	0 # molecule nr 595
+Ion_Type1_597	17.901459143	2.857142857	12.437139429	0 # molecule nr 596
+Ion_Type1_598	17.901459143	2.857142857	11.428571429	0 # molecule nr 597
+Ion_Type1_599	17.901459143	2.857142857	15.294282286	0 # molecule nr 598
+Ion_Type1_600	17.901459143	2.857142857	14.285714286	0 # molecule nr 599
+Ion_Type1_601	17.901459143	2.857142857	18.151425143	0 # molecule nr 600
+Ion_Type1_602	17.901459143	2.857142857	17.142857143	0 # molecule nr 601
+Ion_Type1_603	17.901459143	5.714285714	1.008568000	0 # molecule nr 602
+Ion_Type1_604	17.901459143	5.714285714	0.000000000	0 # molecule nr 603
+Ion_Type1_605	17.901459143	5.714285714	3.865710857	0 # molecule nr 604
+Ion_Type1_606	17.901459143	5.714285714	2.857142857	0 # molecule nr 605
+Ion_Type1_607	17.901459143	5.714285714	6.722853714	0 # molecule nr 606
+Ion_Type1_608	17.901459143	5.714285714	5.714285714	0 # molecule nr 607
+Ion_Type1_609	17.901459143	5.714285714	9.579996571	0 # molecule nr 608
+Ion_Type1_610	17.901459143	5.714285714	8.571428571	0 # molecule nr 609
+Ion_Type1_611	17.901459143	5.714285714	12.437139429	0 # molecule nr 610
+Ion_Type1_612	17.901459143	5.714285714	11.428571429	0 # molecule nr 611
+Ion_Type1_613	17.901459143	5.714285714	15.294282286	0 # molecule nr 612
+Ion_Type1_614	17.901459143	5.714285714	14.285714286	0 # molecule nr 613
+Ion_Type1_615	17.901459143	5.714285714	18.151425143	0 # molecule nr 614
+Ion_Type1_616	17.901459143	5.714285714	17.142857143	0 # molecule nr 615
+Ion_Type1_617	17.901459143	8.571428571	1.008568000	0 # molecule nr 616
+Ion_Type1_618	17.901459143	8.571428571	0.000000000	0 # molecule nr 617
+Ion_Type1_619	17.901459143	8.571428571	3.865710857	0 # molecule nr 618
+Ion_Type1_620	17.901459143	8.571428571	2.857142857	0 # molecule nr 619
+Ion_Type1_621	17.901459143	8.571428571	6.722853714	0 # molecule nr 620
+Ion_Type1_622	17.901459143	8.571428571	5.714285714	0 # molecule nr 621
+Ion_Type1_623	17.901459143	8.571428571	9.579996571	0 # molecule nr 622
+Ion_Type1_624	17.901459143	8.571428571	8.571428571	0 # molecule nr 623
+Ion_Type1_625	17.901459143	8.571428571	12.437139429	0 # molecule nr 624
+Ion_Type1_626	17.901459143	8.571428571	11.428571429	0 # molecule nr 625
+Ion_Type1_627	17.901459143	8.571428571	15.294282286	0 # molecule nr 626
+Ion_Type1_628	17.901459143	8.571428571	14.285714286	0 # molecule nr 627
+Ion_Type1_629	17.901459143	8.571428571	18.151425143	0 # molecule nr 628
+Ion_Type1_630	17.901459143	8.571428571	17.142857143	0 # molecule nr 629
+Ion_Type1_631	17.901459143	11.428571429	1.008568000	0 # molecule nr 630
+Ion_Type1_632	17.901459143	11.428571429	0.000000000	0 # molecule nr 631
+Ion_Type1_633	17.901459143	11.428571429	3.865710857	0 # molecule nr 632
+Ion_Type1_634	17.901459143	11.428571429	2.857142857	0 # molecule nr 633
+Ion_Type1_635	17.901459143	11.428571429	6.722853714	0 # molecule nr 634
+Ion_Type1_636	17.901459143	11.428571429	5.714285714	0 # molecule nr 635
+Ion_Type1_637	17.901459143	11.428571429	9.579996571	0 # molecule nr 636
+Ion_Type1_638	17.901459143	11.428571429	8.571428571	0 # molecule nr 637
+Ion_Type1_639	17.901459143	11.428571429	12.437139429	0 # molecule nr 638
+Ion_Type1_640	17.901459143	11.428571429	11.428571429	0 # molecule nr 639
+Ion_Type1_641	17.901459143	11.428571429	15.294282286	0 # molecule nr 640
+Ion_Type1_642	17.901459143	11.428571429	14.285714286	0 # molecule nr 641
+Ion_Type1_643	17.901459143	11.428571429	18.151425143	0 # molecule nr 642
+Ion_Type1_644	17.901459143	11.428571429	17.142857143	0 # molecule nr 643
+Ion_Type1_645	17.901459143	14.285714286	1.008568000	0 # molecule nr 644
+Ion_Type1_646	17.901459143	14.285714286	0.000000000	0 # molecule nr 645
+Ion_Type1_647	17.901459143	14.285714286	3.865710857	0 # molecule nr 646
+Ion_Type1_648	17.901459143	14.285714286	2.857142857	0 # molecule nr 647
+Ion_Type1_649	17.901459143	14.285714286	6.722853714	0 # molecule nr 648
+Ion_Type1_650	17.901459143	14.285714286	5.714285714	0 # molecule nr 649
+Ion_Type1_651	17.901459143	14.285714286	9.579996571	0 # molecule nr 650
+Ion_Type1_652	17.901459143	14.285714286	8.571428571	0 # molecule nr 651
+Ion_Type1_653	17.901459143	14.285714286	12.437139429	0 # molecule nr 652
+Ion_Type1_654	17.901459143	14.285714286	11.428571429	0 # molecule nr 653
+Ion_Type1_655	17.901459143	14.285714286	15.294282286	0 # molecule nr 654
+Ion_Type1_656	17.901459143	14.285714286	14.285714286	0 # molecule nr 655
+Ion_Type1_657	17.901459143	14.285714286	18.151425143	0 # molecule nr 656
+Ion_Type1_658	17.901459143	14.285714286	17.142857143	0 # molecule nr 657
+Ion_Type1_659	17.901459143	17.142857143	1.008568000	0 # molecule nr 658
+Ion_Type1_660	17.901459143	17.142857143	0.000000000	0 # molecule nr 659
+Ion_Type1_661	17.901459143	17.142857143	3.865710857	0 # molecule nr 660
+Ion_Type1_662	17.901459143	17.142857143	2.857142857	0 # molecule nr 661
+Ion_Type1_663	17.901459143	17.142857143	6.722853714	0 # molecule nr 662
+Ion_Type1_664	17.901459143	17.142857143	5.714285714	0 # molecule nr 663
+Ion_Type1_665	17.901459143	17.142857143	9.579996571	0 # molecule nr 664
+Ion_Type1_666	17.901459143	17.142857143	8.571428571	0 # molecule nr 665
+Ion_Type1_667	17.901459143	17.142857143	12.437139429	0 # molecule nr 666
+Ion_Type1_668	17.901459143	17.142857143	11.428571429	0 # molecule nr 667
+Ion_Type1_669	17.901459143	17.142857143	15.294282286	0 # molecule nr 668
+Ion_Type1_670	17.901459143	17.142857143	14.285714286	0 # molecule nr 669
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 670
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 671
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 672
+Ion_Type3_1	17.142857143	17.142857143	17.647141143	0 # molecule nr 673
+Ion_Type3_2	0.000000000	0.000000000	6.218569714	0 # molecule nr 674
+Ion_Type3_3	0.000000000	0.000000000	9.075712571	0 # molecule nr 675
+Ion_Type3_4	0.000000000	0.000000000	11.932855429	0 # molecule nr 676
+Ion_Type3_5	0.000000000	0.000000000	14.789998286	0 # molecule nr 677
+Ion_Type3_6	0.000000000	0.000000000	17.647141143	0 # molecule nr 678
+Ion_Type3_7	0.000000000	2.857142857	0.504284000	0 # molecule nr 679
+Ion_Type3_8	0.000000000	2.857142857	3.361426857	0 # molecule nr 680
+Ion_Type3_9	0.000000000	2.857142857	6.218569714	0 # molecule nr 681
+Ion_Type3_10	0.000000000	2.857142857	9.075712571	0 # molecule nr 682
+Ion_Type3_11	0.000000000	2.857142857	11.932855429	0 # molecule nr 683
+Ion_Type3_12	0.000000000	2.857142857	14.789998286	0 # molecule nr 684
+Ion_Type3_13	0.000000000	2.857142857	17.647141143	0 # molecule nr 685
+Ion_Type3_14	0.000000000	5.714285714	0.504284000	0 # molecule nr 686
+Ion_Type3_15	0.000000000	5.714285714	3.361426857	0 # molecule nr 687
+Ion_Type3_16	0.000000000	5.714285714	6.218569714	0 # molecule nr 688
+Ion_Type3_17	0.000000000	5.714285714	9.075712571	0 # molecule nr 689
+Ion_Type3_18	0.000000000	5.714285714	11.932855429	0 # molecule nr 690
+Ion_Type3_19	0.000000000	5.714285714	14.789998286	0 # molecule nr 691
+Ion_Type3_20	0.000000000	5.714285714	17.647141143	0 # molecule nr 692
+Ion_Type3_21	0.000000000	8.571428571	0.504284000	0 # molecule nr 693
+Ion_Type3_22	0.000000000	8.571428571	3.361426857	0 # molecule nr 694
+Ion_Type3_23	0.000000000	8.571428571	6.218569714	0 # molecule nr 695
+Ion_Type3_24	0.000000000	8.571428571	9.075712571	0 # molecule nr 696
+Ion_Type3_25	0.000000000	8.571428571	11.932855429	0 # molecule nr 697
+Ion_Type3_26	0.000000000	8.571428571	14.789998286	0 # molecule nr 698
+Ion_Type3_27	0.000000000	8.571428571	17.647141143	0 # molecule nr 699
+Ion_Type3_28	0.000000000	11.428571429	0.504284000	0 # molecule nr 700
+Ion_Type3_29	0.000000000	11.428571429	3.361426857	0 # molecule nr 701
+Ion_Type3_30	0.000000000	11.428571429	6.218569714	0 # molecule nr 702
+Ion_Type3_31	0.000000000	11.428571429	9.075712571	0 # molecule nr 703
+Ion_Type3_32	0.000000000	11.428571429	11.932855429	0 # molecule nr 704
+Ion_Type3_33	0.000000000	11.428571429	14.789998286	0 # molecule nr 705
+Ion_Type3_34	0.000000000	11.428571429	17.647141143	0 # molecule nr 706
+Ion_Type3_35	0.000000000	14.285714286	0.504284000	0 # molecule nr 707
+Ion_Type3_36	0.000000000	14.285714286	3.361426857	0 # molecule nr 708
+Ion_Type3_37	0.000000000	14.285714286	6.218569714	0 # molecule nr 709
+Ion_Type3_38	0.000000000	14.285714286	9.075712571	0 # molecule nr 710
+Ion_Type3_39	0.000000000	14.285714286	11.932855429	0 # molecule nr 711
+Ion_Type3_40	0.000000000	14.285714286	14.789998286	0 # molecule nr 712
+Ion_Type3_41	0.000000000	14.285714286	17.647141143	0 # molecule nr 713
+Ion_Type3_42	0.000000000	17.142857143	0.504284000	0 # molecule nr 714
+Ion_Type3_43	0.000000000	17.142857143	3.361426857	0 # molecule nr 715
+Ion_Type3_44	0.000000000	17.142857143	6.218569714	0 # molecule nr 716
+Ion_Type3_45	0.000000000	17.142857143	9.075712571	0 # molecule nr 717
+Ion_Type3_46	0.000000000	17.142857143	11.932855429	0 # molecule nr 718
+Ion_Type3_47	0.000000000	17.142857143	14.789998286	0 # molecule nr 719
+Ion_Type3_48	0.000000000	17.142857143	17.647141143	0 # molecule nr 720
+Ion_Type3_49	2.857142857	0.000000000	3.361426857	0 # molecule nr 721
+Ion_Type3_50	2.857142857	0.000000000	6.218569714	0 # molecule nr 722
+Ion_Type3_51	2.857142857	0.000000000	9.075712571	0 # molecule nr 723
+Ion_Type3_52	2.857142857	0.000000000	11.932855429	0 # molecule nr 724
+Ion_Type3_53	2.857142857	0.000000000	14.789998286	0 # molecule nr 725
+Ion_Type3_54	2.857142857	0.000000000	17.647141143	0 # molecule nr 726
+Ion_Type3_55	2.857142857	2.857142857	0.504284000	0 # molecule nr 727
+Ion_Type3_56	2.857142857	2.857142857	3.361426857	0 # molecule nr 728
+Ion_Type3_57	2.857142857	2.857142857	6.218569714	0 # molecule nr 729
+Ion_Type3_58	2.857142857	2.857142857	9.075712571	0 # molecule nr 730
+Ion_Type3_59	2.857142857	2.857142857	11.932855429	0 # molecule nr 731
+Ion_Type3_60	2.857142857	2.857142857	14.789998286	0 # molecule nr 732
+Ion_Type3_61	2.857142857	2.857142857	17.647141143	0 # molecule nr 733
+Ion_Type3_62	2.857142857	5.714285714	0.504284000	0 # molecule nr 734
+Ion_Type3_63	2.857142857	5.714285714	3.361426857	0 # molecule nr 735
+Ion_Type3_64	2.857142857	5.714285714	6.218569714	0 # molecule nr 736
+Ion_Type3_65	2.857142857	5.714285714	9.075712571	0 # molecule nr 737
+Ion_Type3_66	2.857142857	5.714285714	11.932855429	0 # molecule nr 738
+Ion_Type3_67	2.857142857	5.714285714	14.789998286	0 # molecule nr 739
+Ion_Type3_68	2.857142857	5.714285714	17.647141143	0 # molecule nr 740
+Ion_Type3_69	2.857142857	8.571428571	0.504284000	0 # molecule nr 741
+Ion_Type3_70	2.857142857	8.571428571	3.361426857	0 # molecule nr 742
+Ion_Type3_71	2.857142857	8.571428571	6.218569714	0 # molecule nr 743
+Ion_Type3_72	2.857142857	8.571428571	9.075712571	0 # molecule nr 744
+Ion_Type3_73	2.857142857	8.571428571	11.932855429	0 # molecule nr 745
+Ion_Type3_74	2.857142857	8.571428571	14.789998286	0 # molecule nr 746
+Ion_Type3_75	2.857142857	8.571428571	17.647141143	0 # molecule nr 747
+Ion_Type3_76	2.857142857	11.428571429	0.504284000	0 # molecule nr 748
+Ion_Type3_77	2.857142857	11.428571429	3.361426857	0 # molecule nr 749
+Ion_Type3_78	2.857142857	11.428571429	6.218569714	0 # molecule nr 750
+Ion_Type3_79	2.857142857	11.428571429	9.075712571	0 # molecule nr 751
+Ion_Type3_80	2.857142857	11.428571429	11.932855429	0 # molecule nr 752
+Ion_Type3_81	2.857142857	11.428571429	14.789998286	0 # molecule nr 753
+Ion_Type3_82	2.857142857	11.428571429	17.647141143	0 # molecule nr 754
+Ion_Type3_83	2.857142857	14.285714286	0.504284000	0 # molecule nr 755
+Ion_Type3_84	2.857142857	14.285714286	3.361426857	0 # molecule nr 756
+Ion_Type3_85	2.857142857	14.285714286	6.218569714	0 # molecule nr 757
+Ion_Type3_86	2.857142857	14.285714286	9.075712571	0 # molecule nr 758
+Ion_Type3_87	2.857142857	14.285714286	11.932855429	0 # molecule nr 759
+Ion_Type3_88	2.857142857	14.285714286	14.789998286	0 # molecule nr 760
+Ion_Type3_89	2.857142857	14.285714286	17.647141143	0 # molecule nr 761
+Ion_Type3_90	2.857142857	17.142857143	0.504284000	0 # molecule nr 762
+Ion_Type3_91	2.857142857	17.142857143	3.361426857	0 # molecule nr 763
+Ion_Type3_92	2.857142857	17.142857143	6.218569714	0 # molecule nr 764
+Ion_Type3_93	2.857142857	17.142857143	9.075712571	0 # molecule nr 765
+Ion_Type3_94	2.857142857	17.142857143	11.932855429	0 # molecule nr 766
+Ion_Type3_95	2.857142857	17.142857143	14.789998286	0 # molecule nr 767
+Ion_Type3_96	2.857142857	17.142857143	17.647141143	0 # molecule nr 768
+Ion_Type3_97	5.714285714	0.000000000	0.504284000	0 # molecule nr 769
+Ion_Type3_98	5.714285714	0.000000000	3.361426857	0 # molecule nr 770
+Ion_Type3_99	5.714285714	0.000000000	6.218569714	0 # molecule nr 771
+Ion_Type3_100	5.714285714	0.000000000	9.075712571	0 # molecule nr 772
+Ion_Type3_101	5.714285714	0.000000000	11.932855429	0 # molecule nr 773
+Ion_Type3_102	5.714285714	0.000000000	14.789998286	0 # molecule nr 774
+Ion_Type3_103	5.714285714	0.000000000	17.647141143	0 # molecule nr 775
+Ion_Type3_104	5.714285714	2.857142857	0.504284000	0 # molecule nr 776
+Ion_Type3_105	5.714285714	2.857142857	9.075712571	0 # molecule nr 777
+Ion_Type3_106	5.714285714	2.857142857	11.932855429	0 # molecule nr 778
+Ion_Type3_107	5.714285714	2.857142857	14.789998286	0 # molecule nr 779
+Ion_Type3_108	5.714285714	2.857142857	17.647141143	0 # molecule nr 780
+Ion_Type3_109	5.714285714	5.714285714	0.504284000	0 # molecule nr 781
+Ion_Type3_110	5.714285714	5.714285714	6.218569714	0 # molecule nr 782
+Ion_Type3_111	5.714285714	5.714285714	9.075712571	0 # molecule nr 783
+Ion_Type3_112	5.714285714	5.714285714	11.932855429	0 # molecule nr 784
+Ion_Type3_113	5.714285714	5.714285714	14.789998286	0 # molecule nr 785
+Ion_Type3_114	5.714285714	5.714285714	17.647141143	0 # molecule nr 786
+Ion_Type3_115	5.714285714	8.571428571	0.504284000	0 # molecule nr 787
+Ion_Type3_116	5.714285714	8.571428571	3.361426857	0 # molecule nr 788
+Ion_Type3_117	5.714285714	8.571428571	6.218569714	0 # molecule nr 789
+Ion_Type3_118	5.714285714	8.571428571	9.075712571	0 # molecule nr 790
+Ion_Type3_119	5.714285714	8.571428571	11.932855429	0 # molecule nr 791
+Ion_Type3_120	5.714285714	8.571428571	14.789998286	0 # molecule nr 792
+Ion_Type3_121	5.714285714	8.571428571	17.647141143	0 # molecule nr 793
+Ion_Type3_122	5.714285714	11.428571429	0.504284000	0 # molecule nr 794
+Ion_Type3_123	5.714285714	11.428571429	3.361426857	0 # molecule nr 795
+Ion_Type3_124	5.714285714	11.428571429	6.218569714	0 # molecule nr 796
+Ion_Type3_125	5.714285714	11.428571429	9.075712571	0 # molecule nr 797
+Ion_Type3_126	5.714285714	11.428571429	11.932855429	0 # molecule nr 798
+Ion_Type3_127	5.714285714	11.428571429	14.789998286	0 # molecule nr 799
+Ion_Type3_128	5.714285714	11.428571429	17.647141143	0 # molecule nr 800
+Ion_Type3_129	5.714285714	14.285714286	0.504284000	0 # molecule nr 801
+Ion_Type3_130	5.714285714	14.285714286	3.361426857	0 # molecule nr 802
+Ion_Type3_131	5.714285714	14.285714286	6.218569714	0 # molecule nr 803
+Ion_Type3_132	5.714285714	14.285714286	9.075712571	0 # molecule nr 804
+Ion_Type3_133	5.714285714	14.285714286	11.932855429	0 # molecule nr 805
+Ion_Type3_134	5.714285714	14.285714286	14.789998286	0 # molecule nr 806
+Ion_Type3_135	5.714285714	14.285714286	17.647141143	0 # molecule nr 807
+Ion_Type3_136	5.714285714	17.142857143	0.504284000	0 # molecule nr 808
+Ion_Type3_137	5.714285714	17.142857143	3.361426857	0 # molecule nr 809
+Ion_Type3_138	5.714285714	17.142857143	6.218569714	0 # molecule nr 810
+Ion_Type3_139	5.714285714	17.142857143	9.075712571	0 # molecule nr 811
+Ion_Type3_140	5.714285714	17.142857143	11.932855429	0 # molecule nr 812
+Ion_Type3_141	5.714285714	17.142857143	14.789998286	0 # molecule nr 813
+Ion_Type3_142	5.714285714	17.142857143	17.647141143	0 # molecule nr 814
+Ion_Type3_143	8.571428571	0.000000000	0.504284000	0 # molecule nr 815
+Ion_Type3_144	8.571428571	0.000000000	3.361426857	0 # molecule nr 816
+Ion_Type3_145	8.571428571	0.000000000	6.218569714	0 # molecule nr 817
+Ion_Type3_146	8.571428571	0.000000000	9.075712571	0 # molecule nr 818
+Ion_Type3_147	8.571428571	0.000000000	11.932855429	0 # molecule nr 819
+Ion_Type3_148	8.571428571	0.000000000	14.789998286	0 # molecule nr 820
+Ion_Type3_149	8.571428571	0.000000000	17.647141143	0 # molecule nr 821
+Ion_Type3_150	8.571428571	2.857142857	0.504284000	0 # molecule nr 822
+Ion_Type3_151	8.571428571	2.857142857	9.075712571	0 # molecule nr 823
+Ion_Type3_152	8.571428571	2.857142857	11.932855429	0 # molecule nr 824
+Ion_Type3_153	8.571428571	2.857142857	14.789998286	0 # molecule nr 825
+Ion_Type3_154	8.571428571	2.857142857	17.647141143	0 # molecule nr 826
+Ion_Type3_155	8.571428571	5.714285714	0.504284000	0 # molecule nr 827
+Ion_Type3_156	8.571428571	5.714285714	9.075712571	0 # molecule nr 828
+Ion_Type3_157	8.571428571	5.714285714	11.932855429	0 # molecule nr 829
+Ion_Type3_158	8.571428571	5.714285714	14.789998286	0 # molecule nr 830
+Ion_Type3_159	8.571428571	5.714285714	17.647141143	0 # molecule nr 831
+Ion_Type3_160	8.571428571	8.571428571	0.504284000	0 # molecule nr 832
+Ion_Type3_161	8.571428571	8.571428571	3.361426857	0 # molecule nr 833
+Ion_Type3_162	8.571428571	8.571428571	6.218569714	0 # molecule nr 834
+Ion_Type3_163	8.571428571	8.571428571	9.075712571	0 # molecule nr 835
+Ion_Type3_164	8.571428571	8.571428571	11.932855429	0 # molecule nr 836
+Ion_Type3_165	8.571428571	8.571428571	14.789998286	0 # molecule nr 837
+Ion_Type3_166	8.571428571	8.571428571	17.647141143	0 # molecule nr 838
+Ion_Type3_167	8.571428571	11.428571429	0.504284000	0 # molecule nr 839
+Ion_Type3_168	8.571428571	11.428571429	3.361426857	0 # molecule nr 840
+Ion_Type3_169	8.571428571	11.428571429	6.218569714	0 # molecule nr 841
+Ion_Type3_170	8.571428571	11.428571429	9.075712571	0 # molecule nr 842
+Ion_Type3_171	8.571428571	11.428571429	11.932855429	0 # molecule nr 843
+Ion_Type3_172	8.571428571	11.428571429	14.789998286	0 # molecule nr 844
+Ion_Type3_173	8.571428571	11.428571429	17.647141143	0 # molecule nr 845
+Ion_Type3_174	8.571428571	14.285714286	0.504284000	0 # molecule nr 846
+Ion_Type3_175	8.571428571	14.285714286	3.361426857	0 # molecule nr 847
+Ion_Type3_176	8.571428571	14.285714286	6.218569714	0 # molecule nr 848
+Ion_Type3_177	8.571428571	14.285714286	9.075712571	0 # molecule nr 849
+Ion_Type3_178	8.571428571	14.285714286	11.932855429	0 # molecule nr 850
+Ion_Type3_179	8.571428571	14.285714286	14.789998286	0 # molecule nr 851
+Ion_Type3_180	8.571428571	14.285714286	17.647141143	0 # molecule nr 852
+Ion_Type3_181	8.571428571	17.142857143	0.504284000	0 # molecule nr 853
+Ion_Type3_182	8.571428571	17.142857143	3.361426857	0 # molecule nr 854
+Ion_Type3_183	8.571428571	17.142857143	6.218569714	0 # molecule nr 855
+Ion_Type3_184	8.571428571	17.142857143	9.075712571	0 # molecule nr 856
+Ion_Type3_185	8.571428571	17.142857143	11.932855429	0 # molecule nr 857
+Ion_Type3_186	8.571428571	17.142857143	14.789998286	0 # molecule nr 858
+Ion_Type3_187	8.571428571	17.142857143	17.647141143	0 # molecule nr 859
+Ion_Type3_188	11.428571429	0.000000000	0.504284000	0 # molecule nr 860
+Ion_Type3_189	11.428571429	0.000000000	3.361426857	0 # molecule nr 861
+Ion_Type3_190	11.428571429	0.000000000	6.218569714	0 # molecule nr 862
+Ion_Type3_191	11.428571429	0.000000000	9.075712571	0 # molecule nr 863
+Ion_Type3_192	11.428571429	0.000000000	11.932855429	0 # molecule nr 864
+Ion_Type3_193	11.428571429	0.000000000	14.789998286	0 # molecule nr 865
+Ion_Type3_194	11.428571429	0.000000000	17.647141143	0 # molecule nr 866
+Ion_Type3_195	11.428571429	2.857142857	0.504284000	0 # molecule nr 867
+Ion_Type3_196	11.428571429	2.857142857	6.218569714	0 # molecule nr 868
+Ion_Type3_197	11.428571429	2.857142857	9.075712571	0 # molecule nr 869
+Ion_Type3_198	11.428571429	2.857142857	11.932855429	0 # molecule nr 870
+Ion_Type3_199	11.428571429	2.857142857	14.789998286	0 # molecule nr 871
+Ion_Type3_200	11.428571429	2.857142857	17.647141143	0 # molecule nr 872
+Ion_Type3_201	11.428571429	5.714285714	0.504284000	0 # molecule nr 873
+Ion_Type3_202	11.428571429	5.714285714	6.218569714	0 # molecule nr 874
+Ion_Type3_203	11.428571429	5.714285714	9.075712571	0 # molecule nr 875
+Ion_Type3_204	11.428571429	5.714285714	11.932855429	0 # molecule nr 876
+Ion_Type3_205	11.428571429	5.714285714	14.789998286	0 # molecule nr 877
+Ion_Type3_206	11.428571429	5.714285714	17.647141143	0 # molecule nr 878
+Ion_Type3_207	11.428571429	8.571428571	0.504284000	0 # molecule nr 879
+Ion_Type3_208	11.428571429	8.571428571	3.361426857	0 # molecule nr 880
+Ion_Type3_209	11.428571429	8.571428571	6.218569714	0 # molecule nr 881
+Ion_Type3_210	11.428571429	8.571428571	9.075712571	0 # molecule nr 882
+Ion_Type3_211	11.428571429	8.571428571	11.932855429	0 # molecule nr 883
+Ion_Type3_212	11.428571429	8.571428571	14.789998286	0 # molecule nr 884
+Ion_Type3_213	11.428571429	8.571428571	17.647141143	0 # molecule nr 885
+Ion_Type3_214	11.428571429	11.428571429	0.504284000	0 # molecule nr 886
+Ion_Type3_215	11.428571429	11.428571429	3.361426857	0 # molecule nr 887
+Ion_Type3_216	11.428571429	11.428571429	6.218569714	0 # molecule nr 888
+Ion_Type3_217	11.428571429	11.428571429	9.075712571	0 # molecule nr 889
+Ion_Type3_218	11.428571429	11.428571429	11.932855429	0 # molecule nr 890
+Ion_Type3_219	11.428571429	11.428571429	14.789998286	0 # molecule nr 891
+Ion_Type3_220	11.428571429	11.428571429	17.647141143	0 # molecule nr 892
+Ion_Type3_221	11.428571429	14.285714286	0.504284000	0 # molecule nr 893
+Ion_Type3_222	11.428571429	14.285714286	3.361426857	0 # molecule nr 894
+Ion_Type3_223	11.428571429	14.285714286	6.218569714	0 # molecule nr 895
+Ion_Type3_224	11.428571429	14.285714286	9.075712571	0 # molecule nr 896
+Ion_Type3_225	11.428571429	14.285714286	11.932855429	0 # molecule nr 897
+Ion_Type3_226	11.428571429	14.285714286	14.789998286	0 # molecule nr 898
+Ion_Type3_227	11.428571429	14.285714286	17.647141143	0 # molecule nr 899
+Ion_Type3_228	11.428571429	17.142857143	0.504284000	0 # molecule nr 900
+Ion_Type3_229	11.428571429	17.142857143	3.361426857	0 # molecule nr 901
+Ion_Type3_230	11.428571429	17.142857143	6.218569714	0 # molecule nr 902
+Ion_Type3_231	11.428571429	17.142857143	9.075712571	0 # molecule nr 903
+Ion_Type3_232	11.428571429	17.142857143	11.932855429	0 # molecule nr 904
+Ion_Type3_233	11.428571429	17.142857143	14.789998286	0 # molecule nr 905
+Ion_Type3_234	11.428571429	17.142857143	17.647141143	0 # molecule nr 906
+Ion_Type3_235	14.285714286	0.000000000	0.504284000	0 # molecule nr 907
+Ion_Type3_236	14.285714286	0.000000000	3.361426857	0 # molecule nr 908
+Ion_Type3_237	14.285714286	0.000000000	6.218569714	0 # molecule nr 909
+Ion_Type3_238	14.285714286	0.000000000	9.075712571	0 # molecule nr 910
+Ion_Type3_239	14.285714286	0.000000000	11.932855429	0 # molecule nr 911
+Ion_Type3_240	14.285714286	0.000000000	14.789998286	0 # molecule nr 912
+Ion_Type3_241	14.285714286	0.000000000	17.647141143	0 # molecule nr 913
+Ion_Type3_242	14.285714286	2.857142857	0.504284000	0 # molecule nr 914
+Ion_Type3_243	14.285714286	2.857142857	3.361426857	0 # molecule nr 915
+Ion_Type3_244	14.285714286	2.857142857	6.218569714	0 # molecule nr 916
+Ion_Type3_245	14.285714286	2.857142857	9.075712571	0 # molecule nr 917
+Ion_Type3_246	14.285714286	2.857142857	11.932855429	0 # molecule nr 918
+Ion_Type3_247	14.285714286	2.857142857	14.789998286	0 # molecule nr 919
+Ion_Type3_248	14.285714286	2.857142857	17.647141143	0 # molecule nr 920
+Ion_Type3_249	14.285714286	5.714285714	0.504284000	0 # molecule nr 921
+Ion_Type3_250	14.285714286	5.714285714	3.361426857	0 # molecule nr 922
+Ion_Type3_251	14.285714286	5.714285714	6.218569714	0 # molecule nr 923
+Ion_Type3_252	14.285714286	5.714285714	9.075712571	0 # molecule nr 924
+Ion_Type3_253	14.285714286	5.714285714	11.932855429	0 # molecule nr 925
+Ion_Type3_254	14.285714286	5.714285714	14.789998286	0 # molecule nr 926
+Ion_Type3_255	14.285714286	5.714285714	17.647141143	0 # molecule nr 927
+Ion_Type3_256	14.285714286	8.571428571	0.504284000	0 # molecule nr 928
+Ion_Type3_257	14.285714286	8.571428571	3.361426857	0 # molecule nr 929
+Ion_Type3_258	14.285714286	8.571428571	6.218569714	0 # molecule nr 930
+Ion_Type3_259	14.285714286	8.571428571	9.075712571	0 # molecule nr 931
+Ion_Type3_260	14.285714286	8.571428571	11.932855429	0 # molecule nr 932
+Ion_Type3_261	14.285714286	8.571428571	14.789998286	0 # molecule nr 933
+Ion_Type3_262	14.285714286	8.571428571	17.647141143	0 # molecule nr 934
+Ion_Type3_263	14.285714286	11.428571429	0.504284000	0 # molecule nr 935
+Ion_Type3_264	14.285714286	11.428571429	3.361426857	0 # molecule nr 936
+Ion_Type3_265	14.285714286	11.428571429	6.218569714	0 # molecule nr 937
+Ion_Type3_266	14.285714286	11.428571429	9.075712571	0 # molecule nr 938
+Ion_Type3_267	14.285714286	11.428571429	11.932855429	0 # molecule nr 939
+Ion_Type3_268	14.285714286	11.428571429	14.789998286	0 # molecule nr 940
+Ion_Type3_269	14.285714286	11.428571429	17.647141143	0 # molecule nr 941
+Ion_Type3_270	14.285714286	14.285714286	0.504284000	0 # molecule nr 942
+Ion_Type3_271	14.285714286	14.285714286	3.361426857	0 # molecule nr 943
+Ion_Type3_272	14.285714286	14.285714286	6.218569714	0 # molecule nr 944
+Ion_Type3_273	14.285714286	14.285714286	9.075712571	0 # molecule nr 945
+Ion_Type3_274	14.285714286	14.285714286	11.932855429	0 # molecule nr 946
+Ion_Type3_275	14.285714286	14.285714286	14.789998286	0 # molecule nr 947
+Ion_Type3_276	14.285714286	14.285714286	17.647141143	0 # molecule nr 948
+Ion_Type3_277	14.285714286	17.142857143	0.504284000	0 # molecule nr 949
+Ion_Type3_278	14.285714286	17.142857143	3.361426857	0 # molecule nr 950
+Ion_Type3_279	14.285714286	17.142857143	6.218569714	0 # molecule nr 951
+Ion_Type3_280	14.285714286	17.142857143	9.075712571	0 # molecule nr 952
+Ion_Type3_281	14.285714286	17.142857143	11.932855429	0 # molecule nr 953
+Ion_Type3_282	14.285714286	17.142857143	14.789998286	0 # molecule nr 954
+Ion_Type3_283	14.285714286	17.142857143	17.647141143	0 # molecule nr 955
+Ion_Type3_284	17.142857143	0.000000000	0.504284000	0 # molecule nr 956
+Ion_Type3_285	17.142857143	0.000000000	3.361426857	0 # molecule nr 957
+Ion_Type3_286	17.142857143	0.000000000	6.218569714	0 # molecule nr 958
+Ion_Type3_287	17.142857143	0.000000000	9.075712571	0 # molecule nr 959
+Ion_Type3_288	17.142857143	0.000000000	11.932855429	0 # molecule nr 960
+Ion_Type3_289	17.142857143	0.000000000	14.789998286	0 # molecule nr 961
+Ion_Type3_290	17.142857143	0.000000000	17.647141143	0 # molecule nr 962
+Ion_Type3_291	17.142857143	2.857142857	0.504284000	0 # molecule nr 963
+Ion_Type3_292	17.142857143	2.857142857	3.361426857	0 # molecule nr 964
+Ion_Type3_293	17.142857143	2.857142857	6.218569714	0 # molecule nr 965
+Ion_Type3_294	17.142857143	2.857142857	9.075712571	0 # molecule nr 966
+Ion_Type3_295	17.142857143	2.857142857	11.932855429	0 # molecule nr 967
+Ion_Type3_296	17.142857143	2.857142857	14.789998286	0 # molecule nr 968
+Ion_Type3_297	17.142857143	2.857142857	17.647141143	0 # molecule nr 969
+Ion_Type3_298	17.142857143	5.714285714	0.504284000	0 # molecule nr 970
+Ion_Type3_299	17.142857143	5.714285714	3.361426857	0 # molecule nr 971
+Ion_Type3_300	17.142857143	5.714285714	6.218569714	0 # molecule nr 972
+Ion_Type3_301	17.142857143	5.714285714	9.075712571	0 # molecule nr 973
+Ion_Type3_302	17.142857143	5.714285714	11.932855429	0 # molecule nr 974
+Ion_Type3_303	17.142857143	5.714285714	14.789998286	0 # molecule nr 975
+Ion_Type3_304	17.142857143	5.714285714	17.647141143	0 # molecule nr 976
+Ion_Type3_305	17.142857143	8.571428571	0.504284000	0 # molecule nr 977
+Ion_Type3_306	17.142857143	8.571428571	3.361426857	0 # molecule nr 978
+Ion_Type3_307	17.142857143	8.571428571	6.218569714	0 # molecule nr 979
+Ion_Type3_308	17.142857143	8.571428571	9.075712571	0 # molecule nr 980
+Ion_Type3_309	17.142857143	8.571428571	11.932855429	0 # molecule nr 981
+Ion_Type3_310	17.142857143	8.571428571	14.789998286	0 # molecule nr 982
+Ion_Type3_311	17.142857143	8.571428571	17.647141143	0 # molecule nr 983
+Ion_Type3_312	17.142857143	11.428571429	0.504284000	0 # molecule nr 984
+Ion_Type3_313	17.142857143	11.428571429	3.361426857	0 # molecule nr 985
+Ion_Type3_314	17.142857143	11.428571429	6.218569714	0 # molecule nr 986
+Ion_Type3_315	17.142857143	11.428571429	9.075712571	0 # molecule nr 987
+Ion_Type3_316	17.142857143	11.428571429	11.932855429	0 # molecule nr 988
+Ion_Type3_317	17.142857143	11.428571429	14.789998286	0 # molecule nr 989
+Ion_Type3_318	17.142857143	11.428571429	17.647141143	0 # molecule nr 990
+Ion_Type3_319	17.142857143	14.285714286	0.504284000	0 # molecule nr 991
+Ion_Type3_320	17.142857143	14.285714286	3.361426857	0 # molecule nr 992
+Ion_Type3_321	17.142857143	14.285714286	6.218569714	0 # molecule nr 993
+Ion_Type3_322	17.142857143	14.285714286	9.075712571	0 # molecule nr 994
+Ion_Type3_323	17.142857143	14.285714286	11.932855429	0 # molecule nr 995
+Ion_Type3_324	17.142857143	14.285714286	14.789998286	0 # molecule nr 996
+Ion_Type3_325	17.142857143	14.285714286	17.647141143	0 # molecule nr 997
+Ion_Type3_326	17.142857143	17.142857143	0.504284000	0 # molecule nr 998
+Ion_Type3_327	17.142857143	17.142857143	3.361426857	0 # molecule nr 999
+Ion_Type3_328	17.142857143	17.142857143	6.218569714	0 # molecule nr 1000
+Ion_Type3_329	17.142857143	17.142857143	9.075712571	0 # molecule nr 1001
+Ion_Type3_330	17.142857143	17.142857143	11.932855429	0 # molecule nr 1002
+Ion_Type3_331	17.142857143	17.142857143	14.789998286	0 # molecule nr 1003
Index: tests/regression/Filling/3/post/test.xyz
===================================================================
--- tests/regression/Filling/3/post/test.xyz	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/post/test.xyz	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -0,0 +1,1006 @@
+1004
+	Created by molecuilder on Sat Aug 28 07:59:41 2010
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
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+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
+C	9.78209	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	7.28359	3.27519	3.53589
+O	17.1429	17.1429	17.6471
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+H	17.9015	17.1429	17.1429
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+H	12.1872	17.1429	6.72285
+H	12.1872	17.1429	5.71429
+O	11.4286	17.1429	9.07571
+H	12.1872	17.1429	9.58
+H	12.1872	17.1429	8.57143
+O	11.4286	17.1429	11.9329
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	11.4286
+O	11.4286	17.1429	14.79
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	14.2857
+O	11.4286	17.1429	17.6471
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	17.1429
+O	14.2857	0	0.504284
+H	15.0443	0	1.00857
+H	15.0443	0	0
+O	14.2857	0	3.36143
+H	15.0443	0	3.86571
+H	15.0443	0	2.85714
+O	14.2857	0	6.21857
+H	15.0443	0	6.72285
+H	15.0443	0	5.71429
+O	14.2857	0	9.07571
+H	15.0443	0	9.58
+H	15.0443	0	8.57143
+O	14.2857	0	11.9329
+H	15.0443	0	12.4371
+H	15.0443	0	11.4286
+O	14.2857	0	14.79
+H	15.0443	0	15.2943
+H	15.0443	0	14.2857
+O	14.2857	0	17.6471
+H	15.0443	0	18.1514
+H	15.0443	0	17.1429
+O	14.2857	2.85714	0.504284
+H	15.0443	2.85714	1.00857
+H	15.0443	2.85714	0
+O	14.2857	2.85714	3.36143
+H	15.0443	2.85714	3.86571
+H	15.0443	2.85714	2.85714
+O	14.2857	2.85714	6.21857
+H	15.0443	2.85714	6.72285
+H	15.0443	2.85714	5.71429
+O	14.2857	2.85714	9.07571
+H	15.0443	2.85714	9.58
+H	15.0443	2.85714	8.57143
+O	14.2857	2.85714	11.9329
+H	15.0443	2.85714	12.4371
+H	15.0443	2.85714	11.4286
+O	14.2857	2.85714	14.79
+H	15.0443	2.85714	15.2943
+H	15.0443	2.85714	14.2857
+O	14.2857	2.85714	17.6471
+H	15.0443	2.85714	18.1514
+H	15.0443	2.85714	17.1429
+O	14.2857	5.71429	0.504284
+H	15.0443	5.71429	1.00857
+H	15.0443	5.71429	0
+O	14.2857	5.71429	3.36143
+H	15.0443	5.71429	3.86571
+H	15.0443	5.71429	2.85714
+O	14.2857	5.71429	6.21857
+H	15.0443	5.71429	6.72285
+H	15.0443	5.71429	5.71429
+O	14.2857	5.71429	9.07571
+H	15.0443	5.71429	9.58
+H	15.0443	5.71429	8.57143
+O	14.2857	5.71429	11.9329
+H	15.0443	5.71429	12.4371
+H	15.0443	5.71429	11.4286
+O	14.2857	5.71429	14.79
+H	15.0443	5.71429	15.2943
+H	15.0443	5.71429	14.2857
+O	14.2857	5.71429	17.6471
+H	15.0443	5.71429	18.1514
+H	15.0443	5.71429	17.1429
+O	14.2857	8.57143	0.504284
+H	15.0443	8.57143	1.00857
+H	15.0443	8.57143	0
+O	14.2857	8.57143	3.36143
+H	15.0443	8.57143	3.86571
+H	15.0443	8.57143	2.85714
+O	14.2857	8.57143	6.21857
+H	15.0443	8.57143	6.72285
+H	15.0443	8.57143	5.71429
+O	14.2857	8.57143	9.07571
+H	15.0443	8.57143	9.58
+H	15.0443	8.57143	8.57143
+O	14.2857	8.57143	11.9329
+H	15.0443	8.57143	12.4371
+H	15.0443	8.57143	11.4286
+O	14.2857	8.57143	14.79
+H	15.0443	8.57143	15.2943
+H	15.0443	8.57143	14.2857
+O	14.2857	8.57143	17.6471
+H	15.0443	8.57143	18.1514
+H	15.0443	8.57143	17.1429
+O	14.2857	11.4286	0.504284
+H	15.0443	11.4286	1.00857
+H	15.0443	11.4286	0
+O	14.2857	11.4286	3.36143
+H	15.0443	11.4286	3.86571
+H	15.0443	11.4286	2.85714
+O	14.2857	11.4286	6.21857
+H	15.0443	11.4286	6.72285
+H	15.0443	11.4286	5.71429
+O	14.2857	11.4286	9.07571
+H	15.0443	11.4286	9.58
+H	15.0443	11.4286	8.57143
+O	14.2857	11.4286	11.9329
+H	15.0443	11.4286	12.4371
+H	15.0443	11.4286	11.4286
+O	14.2857	11.4286	14.79
+H	15.0443	11.4286	15.2943
+H	15.0443	11.4286	14.2857
+O	14.2857	11.4286	17.6471
+H	15.0443	11.4286	18.1514
+H	15.0443	11.4286	17.1429
+O	14.2857	14.2857	0.504284
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	0
+O	14.2857	14.2857	3.36143
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	2.85714
+O	14.2857	14.2857	6.21857
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	5.71429
+O	14.2857	14.2857	9.07571
+H	15.0443	14.2857	9.58
+H	15.0443	14.2857	8.57143
+O	14.2857	14.2857	11.9329
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	11.4286
+O	14.2857	14.2857	14.79
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	14.2857
+O	14.2857	14.2857	17.6471
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	17.1429
+O	14.2857	17.1429	0.504284
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	0
+O	14.2857	17.1429	3.36143
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	2.85714
+O	14.2857	17.1429	6.21857
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	5.71429
+O	14.2857	17.1429	9.07571
+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	0
+O	17.1429	11.4286	3.36143
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
Index: tests/regression/Filling/3/pre/tensid.data
===================================================================
--- tests/regression/Filling/3/pre/tensid.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/pre/tensid.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -0,0 +1,58 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	Type	neighbors=4	charge
+1	NA	SLES	1	17.397	20.231	11.737	Na	0	0	0	0	1.000000e+00	
+2	S	SLES	1	16.282	18.88	14.208	S	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	15.788	18.072	13.08	O	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	15.674	20.071	13.658	O	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	17.652	18.652	13.81	O	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	15.761	18.284	15.406	O	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	15.018	16.938	13.128	C	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	14.033	17.147	13.623	H	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	15.55	16.115	13.675	H	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	14.84	16.605	11.631	C	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	14.337	17.448	11.09	H	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	15.828	16.408	11.147	H	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	14.087	15.49	11.279	O	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	13.503	14.727	12.319	C	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	12.804	15.366	12.931	H	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	14.281	14.306	12.998	H	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	12.786	13.897	11.193	C	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	11.806	14.197	11.587	H	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	13.461	13.076	11.632	H	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	12.309	12.793	10.468	O	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	11.479	11.857	11.141	C	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	10.639	12.291	11.752	H	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	12.089	11.219	11.829	H	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	10.959	11.079	9.933	C	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	10.299	11.683	9.265	H	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	11.775	10.623	9.321	H	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	10.166	10	10.552	C	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	9.374	10.53	11.148	H	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	10.893	9.446	11.208	H	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	9.47	8.973	9.719	C	27	31	32	33	-1.800000e-01	
+31	H41	SLES	1	8.721	9.443	9.035	H	30	0	0	0	9.000000e-02	
+32	H42	SLES	1	10.193	8.397	9.095	H	30	0	0	0	9.000000e-02	
+33	C5	SLES	1	8.845	8.159	10.86	C	30	34	35	36	-1.800000e-01	
+34	H51	SLES	1	8.187	8.811	11.494	H	33	0	0	0	9.000000e-02	
+35	H52	SLES	1	9.641	7.777	11.552	H	33	0	0	0	9.000000e-02	
+36	C6	SLES	1	8.033	6.996	10.484	C	33	37	38	39	-1.800000e-01	
+37	H61	SLES	1	7.025	7.151	10.956	H	36	0	0	0	9.000000e-02	
+38	H62	SLES	1	8.483	6.114	11.014	H	36	0	0	0	9.000000e-02	
+39	C7	SLES	1	7.888	6.707	8.985	C	36	40	41	42	-1.800000e-01	
+40	H71	SLES	1	7.373	7.516	8.415	H	39	0	0	0	9.000000e-02	
+41	H72	SLES	1	8.849	6.466	8.474	H	39	0	0	0	9.000000e-02	
+42	C8	SLES	1	7.025	5.5	9.062	C	39	43	44	45	-1.800000e-01	
+43	H81	SLES	1	6.09	5.813	9.606	H	42	0	0	0	9.000000e-02	
+44	H82	SLES	1	7.598	4.741	9.667	H	42	0	0	0	9.000000e-02	
+45	C9	SLES	1	6.583	4.808	7.82	C	42	46	47	48	-1.800000e-01	
+46	H91	SLES	1	5.987	5.501	7.185	H	45	0	0	0	9.000000e-02	
+47	H92	SLES	1	7.466	4.449	7.245	H	45	0	0	0	9.000000e-02	
+48	C10	SLES	1	5.753	3.675	8.42	C	45	49	50	51	-1.800000e-01	
+49	H10	SLES	1	4.924	4.1	9.048	H	48	0	0	0	9.000000e-02	
+50	H10	SLES	1	6.392	3.056	9.107	H	48	0	0	0	9.000000e-02	
+51	C11	SLES	1	5.134	2.748	7.425	C	48	52	53	54	-1.800000e-01	
+52	H11	SLES	1	4.484	3.362	6.759	H	51	0	0	0	9.000000e-02	
+53	H11	SLES	1	5.961	2.312	6.818	H	51	0	0	0	9.000000e-02	
+54	C12	SLES	1	4.337	1.67	8.165	C	51	55	56	57	-2.700000e-01	
+55	H12	SLES	1	3.268	1.727	7.882	H	54	0	0	0	9.000000e-02	
+56	H12	SLES	1	4.755	0.669	7.942	H	54	0	0	0	9.000000e-02	
+57	H12	SLES	1	4.381	1.794	9.275	H	54	0	0	0	9.000000e-02	
Index: tests/regression/Filling/3/pre/test.conf
===================================================================
--- tests/regression/Filling/3/pre/test.conf	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/pre/test.conf	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -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_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: tests/regression/Filling/3/pre/water.data
===================================================================
--- tests/regression/Filling/3/pre/water.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
+++ tests/regression/Filling/3/pre/water.data	(revision eee966fe34197e1773f114db10205f2b7ad6f78e)
@@ -0,0 +1,4 @@
+# ATOMDATA	 	Charge	F	GroupMeasureTypeNo	GrpTypeNo	Id	Type	chainID	charge	extType	imprData	name	neighbors	occupancy	resName	resSeq	segID	stress	tempFactor	torsion	u	x
+	0	0	0	0	1	O	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0	0	0	
+	0	0	0	0	2	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	0.504284	
+	0	0	0	0	3	H	0	0	-	-	-	0	-	   1	0	0	0	-	0	0	0	0.758602	0	-0.504284	
