Index: tests/integration/MolecularDynamics/post/ethane.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/ethane.ekin	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/ethane.ekin	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -2,11 +2,11 @@
 0	0	0
 1	1.401	4.43672e-06
-2	12.1231	3.83917e-05
+2	12.1231	3.83918e-05
 3	31.1417	9.86199e-05
 4	54.3465	0.000172105
 5	77.1936	0.000244458
 6	96.0579	0.000304198
-7	109.223	0.000345888
-8	117.141	0.000370965
+7	109.223	0.000345889
+8	117.142	0.000370966
 9	121.858	0.000385901
 10	125.811	0.000398422
@@ -15,17 +15,17 @@
 13	139.614	0.000442133
 14	139.133	0.00044061
-15	131.924	0.000417778
+15	131.924	0.000417777
 16	117.233	0.000371254
 17	96.5924	0.00030589
 18	73.5771	0.000233005
-19	52.8127	0.000167248
-20	38.6022	0.000122246
+19	52.8126	0.000167248
+20	38.6023	0.000122246
 21	33.6441	0.000106545
-22	38.2554	0.000121148
+22	38.2553	0.000121147
 23	50.3448	0.000159433
-24	66.1378	0.000209446
+24	66.1376	0.000209446
 25	81.4161	0.00025783
-26	92.8669	0.000294092
-27	99.0621	0.000313711
+26	92.8668	0.000294092
+27	99.0622	0.000313712
 28	100.71	0.00031893
 29	100.06	0.000316871
Index: tests/integration/MolecularDynamics/post/ethane_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/ethane_initial_steps.data	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/ethane_initial_steps.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -10,10 +10,10 @@
 8	H	6.5145	5.18775	5	0	0	0	0	0	0	2	0	
 # ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
-1	C	4.3755	5.44175	5	-3.57001e-05	2.50192e-05	-9.46131e-16	-0.00171518	0.00120202	-4.54564e-14	2	3	
-2	C	5.6245	4.55875	5	3.56454e-05	-3.17775e-05	-9.58856e-16	0.00171255	-0.00152672	-4.60677e-14	1	5	
-3	H	4.3755	6.07075	4.11	-0.000526198	-8.11914e-05	0.000654128	-0.00212163	-0.000327364	0.00263745	1	0	
-4	H	4.3755	6.07075	5.89	-0.000526198	-8.11914e-05	-0.000654128	-0.00212163	-0.000327364	-0.00263745	1	0	
-5	H	5.6245	3.92875	4.11	0.00052635	0.000124357	0.000684368	0.00212224	0.000501409	0.00275937	2	0	
-6	H	5.6245	3.92875	5.89	0.00052635	0.000124357	-0.000684368	0.00212224	0.000501409	-0.00275937	2	0	
-7	H	3.4855	4.81275	5	0.000127026	0.000826265	4.08702e-15	0.000512168	0.0033315	1.64788e-14	1	0	
-8	H	6.5145	5.18775	5	-0.000126677	-0.000832068	4.2714e-15	-0.000510763	-0.0033549	1.72223e-14	2	0	
+1	C	4.3755	5.44175	5	-3.57001469e-05	2.50192479e-05	-9.461310916e-16	-0.001715177858	0.001202024746	-4.545636187e-14	2	3	
+2	C	5.6245	4.55875	5	3.564538842e-05	-3.177753901e-05	-9.588556501e-16	0.001712547041	-0.001526720084	-4.606770055e-14	1	5	
+3	H	4.3755	6.07075	4.11	-0.0005261979678	-8.119135819e-05	0.000654128466	-0.002121630206	-0.0003273635562	0.002637445975	1	0	
+4	H	4.3755	6.07075	5.89	-0.0005261979678	-8.119135819e-05	-0.000654128466	-0.002121630206	-0.0003273635562	-0.002637445975	1	0	
+5	H	5.6245	3.92875	4.11	0.0005263500211	0.0001243574185	0.000684367619	0.002122243285	0.0005014091116	0.00275937024	2	0	
+6	H	5.6245	3.92875	5.89	0.0005263500211	0.0001243574185	-0.000684367619	0.002122243285	0.0005014091116	-0.00275937024	2	0	
+7	H	3.4855	4.81275	5	0.0001270257901	0.0008262654819	4.087023093e-15	0.0005121679859	0.003331502423	1.647884021e-14	1	0	
+8	H	6.5145	5.18775	5	-0.0001266774126	-0.000832068005	4.271404657e-15	-0.0005107633276	-0.003354898196	1.722226667e-14	2	0	
Index: tests/integration/MolecularDynamics/post/methane.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/methane.ekin	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/methane.ekin	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,32 +1,32 @@
 # Step Temperature [K] Temperature [a.u.]
 0	0	0
-1	0.000863349	2.73407e-09
+1	0.000863351	2.73407e-09
 2	0.00727496	2.30384e-08
-3	0.0176718	5.59635e-08
-4	0.0281436	8.91256e-08
-5	0.03481	1.10237e-07
-6	0.0353156	1.11838e-07
-7	0.0297229	9.4127e-08
+3	0.0176719	5.59635e-08
+4	0.0281436	8.91255e-08
+5	0.0348099	1.10237e-07
+6	0.0353158	1.11838e-07
+7	0.029723	9.41274e-08
 8	0.0204576	6.47853e-08
-9	0.0113366	3.5901e-08
+9	0.0113367	3.59012e-08
 10	0.00606215	1.91977e-08
-11	0.00676705	2.143e-08
-12	0.0131818	4.17442e-08
-13	0.0227414	7.20178e-08
-14	0.0315921	1.00046e-07
-15	0.0361049	1.14337e-07
+11	0.00676706	2.143e-08
+12	0.0131817	4.17441e-08
+13	0.0227414	7.20177e-08
+14	0.0315922	1.00047e-07
+15	0.0361049	1.14338e-07
 16	0.0343052	1.08638e-07
 17	0.0266637	8.4439e-08
-18	0.0159336	5.04589e-08
+18	0.0159337	5.0459e-08
 19	0.00609691	1.93078e-08
 20	0.000826957	2.61882e-09
 21	0.0020693	6.55309e-09
-22	0.00929371	2.94315e-08
-23	0.01971	6.24178e-08
-24	0.0293593	9.29754e-08
-25	0.0346519	1.09736e-07
-26	0.0337482	1.06874e-07
-27	0.0272468	8.62856e-08
-28	0.0179175	5.67414e-08
-29	0.00959432	3.03834e-08
+22	0.00929375	2.94316e-08
+23	0.01971	6.2418e-08
+24	0.0293594	9.29757e-08
+25	0.034652	1.09737e-07
+26	0.0337483	1.06875e-07
+27	0.0272467	8.62853e-08
+28	0.0179175	5.67416e-08
+29	0.00959431	3.03834e-08
 30	0	0
Index: tests/integration/MolecularDynamics/post/methane_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/methane_initial_steps.data	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/methane_initial_steps.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -7,7 +7,7 @@
 5	H	4.639	4.4898	4.116	0	0	0	0	0	0	1	0	
 # ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
-1	C	5	4.9998	5	1.95836e-06	3.48866e-06	-5.83454e-16	9.40875e-05	0.000167609	-2.80315e-14	2	3	
-2	H	6.083	4.9998	5	-9.55186e-06	-7.79761e-08	1.76427e-15	-3.85131e-05	-3.144e-07	7.11353e-15	1	0	
-3	H	4.639	6.0208	5	5.1369e-06	6.03163e-07	1.7806e-15	2.0712e-05	2.43195e-06	7.17936e-15	1	0	
-4	H	4.639	4.4898	5.884	-9.46012e-06	-2.10475e-05	2.58715e-05	-3.81432e-05	-8.48635e-05	0.000104314	1	0	
-5	H	4.639	4.4898	4.116	-9.46012e-06	-2.10475e-05	-2.58715e-05	-3.81432e-05	-8.48635e-05	-0.000104314	1	0	
+1	C	5	4.9998	5	1.958361791e-06	3.488664409e-06	-5.834537369e-16	9.408753388e-05	0.0001676093929	-2.803145133e-14	2	3	
+2	H	6.083	4.9998	5	-9.551863799e-06	-7.797612115e-08	1.764267247e-15	-3.851311484e-05	-3.143997205e-07	7.113525541e-15	1	0	
+3	H	4.639	6.0208	5	5.136900187e-06	6.031625326e-07	1.780595646e-15	2.071198155e-05	2.431951331e-06	7.179361647e-15	1	0	
+4	H	4.639	4.4898	5.884	-9.460119121e-06	-2.104748816e-05	2.587154955e-05	-3.81432003e-05	-8.486347224e-05	0.0001043140878	1	0	
+5	H	4.639	4.4898	4.116	-9.460119121e-06	-2.104748816e-05	-2.587154955e-05	-3.81432003e-05	-8.486347224e-05	-0.0001043140878	1	0	
Index: tests/integration/MolecularDynamics/post/water-system.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/water-system.ekin	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/water-system.ekin	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,32 +1,32 @@
 # Step Temperature [K] Temperature [a.u.]
 0	0	0
-1	1578.88	0.00500003
-2	12430.3	0.0393643
+1	1578.89	0.00500004
+2	12430.2	0.0393643
 3	26507	0.0839426
 4	35077.8	0.111085
-5	34197.4	0.108297
-6	25566.8	0.0809653
+5	34197.5	0.108297
+6	25566.8	0.0809654
 7	14001.2	0.0443391
-8	4595.55	0.0145533
-9	950.218	0.00300917
+8	4595.58	0.0145533
+9	950.219	0.00300917
 10	4381.29	0.0138747
-11	13703.6	0.0433966
-12	25399.1	0.0804341
-13	34352.2	0.108787
+11	13703.6	0.0433968
+12	25399.1	0.0804342
+13	34352.3	0.108787
 14	35593.2	0.112717
-15	27188.8	0.0861017
-16	12958.7	0.0410378
+15	27188.8	0.0861018
+16	12958.7	0.0410377
 17	1781.96	0.00564314
 18	1581.75	0.00500911
-19	12456.1	0.0394462
-20	26589.9	0.0842055
-21	35058.8	0.111025
-22	33936.4	0.10747
-23	25087.5	0.0794473
-24	13471.1	0.0426603
+19	12456.1	0.0394463
+20	26589.9	0.0842054
+21	35058.7	0.111024
+22	33936.3	0.10747
+23	25087.4	0.0794472
+24	13471.1	0.0426605
 25	4223.04	0.0133736
-26	884.702	0.00280169
-27	4652.58	0.0147339
+26	884.701	0.00280169
+27	4652.61	0.014734
 28	14204.6	0.0449835
-29	25917.7	0.0820766
+29	25917.7	0.0820765
 30	0	0
Index: tests/integration/MolecularDynamics/post/water-system_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,165 +1,165 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
 # Box	10	0	0	0	10	0	0	0	10
-1	O	2.38667	1.66667	1.66667	0	0	0	0	0	0	2	3	
-2	H	3.10667	1.66667	2.22467	0	0	0	0	0	0	1	0	
-3	H	1.66667	1.66667	2.22467	0	0	0	0	0	0	1	0	
-4	O	2.38667	1.66667	5	0	0	0	0	0	0	5	6	
-5	H	3.10667	1.66667	5.558	0	0	0	0	0	0	4	0	
-6	H	1.66667	1.66667	5.558	0	0	0	0	0	0	4	0	
-7	O	2.38667	1.66667	8.33333	0	0	0	0	0	0	8	9	
-8	H	3.10667	1.66667	8.89133	0	0	0	0	0	0	7	0	
-9	H	1.66667	1.66667	8.89133	0	0	0	0	0	0	7	0	
-10	O	2.38667	5	1.66667	0	0	0	0	0	0	11	12	
-11	H	3.10667	5	2.22467	0	0	0	0	0	0	10	0	
-12	H	1.66667	5	2.22467	0	0	0	0	0	0	10	0	
-13	O	2.38667	5	5	0	0	0	0	0	0	14	15	
-14	H	3.10667	5	5.558	0	0	0	0	0	0	13	0	
-15	H	1.66667	5	5.558	0	0	0	0	0	0	13	0	
-16	O	2.38667	5	8.33333	0	0	0	0	0	0	17	18	
-17	H	3.10667	5	8.89133	0	0	0	0	0	0	16	0	
-18	H	1.66667	5	8.89133	0	0	0	0	0	0	16	0	
-19	O	2.38667	8.33333	1.66667	0	0	0	0	0	0	20	21	
-20	H	3.10667	8.33333	2.22467	0	0	0	0	0	0	19	0	
-21	H	1.66667	8.33333	2.22467	0	0	0	0	0	0	19	0	
-22	O	2.38667	8.33333	5	0	0	0	0	0	0	23	24	
-23	H	3.10667	8.33333	5.558	0	0	0	0	0	0	22	0	
-24	H	1.66667	8.33333	5.558	0	0	0	0	0	0	22	0	
-25	O	2.38667	8.33333	8.33333	0	0	0	0	0	0	26	27	
-26	H	3.10667	8.33333	8.89133	0	0	0	0	0	0	25	0	
-27	H	1.66667	8.33333	8.89133	0	0	0	0	0	0	25	0	
-28	O	5.72	1.66667	1.66667	0	0	0	0	0	0	29	30	
-29	H	6.44	1.66667	2.22467	0	0	0	0	0	0	28	0	
-30	H	5	1.66667	2.22467	0	0	0	0	0	0	28	0	
-31	O	5.72	1.66667	5	0	0	0	0	0	0	32	33	
-32	H	6.44	1.66667	5.558	0	0	0	0	0	0	31	0	
-33	H	5	1.66667	5.558	0	0	0	0	0	0	31	0	
-34	O	5.72	1.66667	8.33333	0	0	0	0	0	0	35	36	
-35	H	6.44	1.66667	8.89133	0	0	0	0	0	0	34	0	
-36	H	5	1.66667	8.89133	0	0	0	0	0	0	34	0	
-37	O	5.72	5	1.66667	0	0	0	0	0	0	38	39	
-38	H	6.44	5	2.22467	0	0	0	0	0	0	37	0	
-39	H	5	5	2.22467	0	0	0	0	0	0	37	0	
+1	O	2.386666667	1.666666667	1.666666667	0	0	0	0	0	0	2	3	
+2	H	3.106666667	1.666666667	2.224666667	0	0	0	0	0	0	1	0	
+3	H	1.666666667	1.666666667	2.224666667	0	0	0	0	0	0	1	0	
+4	O	2.386666667	1.666666667	5	0	0	0	0	0	0	5	6	
+5	H	3.106666667	1.666666667	5.558	0	0	0	0	0	0	4	0	
+6	H	1.666666667	1.666666667	5.558	0	0	0	0	0	0	4	0	
+7	O	2.386666667	1.666666667	8.333333333	0	0	0	0	0	0	8	9	
+8	H	3.106666667	1.666666667	8.891333333	0	0	0	0	0	0	7	0	
+9	H	1.666666667	1.666666667	8.891333333	0	0	0	0	0	0	7	0	
+10	O	2.386666667	5	1.666666667	0	0	0	0	0	0	11	12	
+11	H	3.106666667	5	2.224666667	0	0	0	0	0	0	10	0	
+12	H	1.666666667	5	2.224666667	0	0	0	0	0	0	10	0	
+13	O	2.386666667	5	5	0	0	0	0	0	0	14	15	
+14	H	3.106666667	5	5.558	0	0	0	0	0	0	13	0	
+15	H	1.666666667	5	5.558	0	0	0	0	0	0	13	0	
+16	O	2.386666667	5	8.333333333	0	0	0	0	0	0	17	18	
+17	H	3.106666667	5	8.891333333	0	0	0	0	0	0	16	0	
+18	H	1.666666667	5	8.891333333	0	0	0	0	0	0	16	0	
+19	O	2.386666667	8.333333333	1.666666667	0	0	0	0	0	0	20	21	
+20	H	3.106666667	8.333333333	2.224666667	0	0	0	0	0	0	19	0	
+21	H	1.666666667	8.333333333	2.224666667	0	0	0	0	0	0	19	0	
+22	O	2.386666667	8.333333333	5	0	0	0	0	0	0	23	24	
+23	H	3.106666667	8.333333333	5.558	0	0	0	0	0	0	22	0	
+24	H	1.666666667	8.333333333	5.558	0	0	0	0	0	0	22	0	
+25	O	2.386666667	8.333333333	8.333333333	0	0	0	0	0	0	26	27	
+26	H	3.106666667	8.333333333	8.891333333	0	0	0	0	0	0	25	0	
+27	H	1.666666667	8.333333333	8.891333333	0	0	0	0	0	0	25	0	
+28	O	5.72	1.666666667	1.666666667	0	0	0	0	0	0	29	30	
+29	H	6.44	1.666666667	2.224666667	0	0	0	0	0	0	28	0	
+30	H	5	1.666666667	2.224666667	0	0	0	0	0	0	28	0	
+31	O	5.72	1.666666667	5	0	0	0	0	0	0	32	33	
+32	H	6.44	1.666666667	5.558	0	0	0	0	0	0	31	0	
+33	H	5	1.666666667	5.558	0	0	0	0	0	0	31	0	
+34	O	5.72	1.666666667	8.333333333	0	0	0	0	0	0	35	36	
+35	H	6.44	1.666666667	8.891333333	0	0	0	0	0	0	34	0	
+36	H	5	1.666666667	8.891333333	0	0	0	0	0	0	34	0	
+37	O	5.72	5	1.666666667	0	0	0	0	0	0	38	39	
+38	H	6.44	5	2.224666667	0	0	0	0	0	0	37	0	
+39	H	5	5	2.224666667	0	0	0	0	0	0	37	0	
 40	O	5.72	5	5	0	0	0	0	0	0	41	42	
 41	H	6.44	5	5.558	0	0	0	0	0	0	40	0	
 42	H	5	5	5.558	0	0	0	0	0	0	40	0	
-43	O	5.72	5	8.33333	0	0	0	0	0	0	44	45	
-44	H	6.44	5	8.89133	0	0	0	0	0	0	43	0	
-45	H	5	5	8.89133	0	0	0	0	0	0	43	0	
-46	O	5.72	8.33333	1.66667	0	0	0	0	0	0	47	48	
-47	H	6.44	8.33333	2.22467	0	0	0	0	0	0	46	0	
-48	H	5	8.33333	2.22467	0	0	0	0	0	0	46	0	
-49	O	5.72	8.33333	5	0	0	0	0	0	0	50	51	
-50	H	6.44	8.33333	5.558	0	0	0	0	0	0	49	0	
-51	H	5	8.33333	5.558	0	0	0	0	0	0	49	0	
-52	O	5.72	8.33333	8.33333	0	0	0	0	0	0	53	54	
-53	H	6.44	8.33333	8.89133	0	0	0	0	0	0	52	0	
-54	H	5	8.33333	8.89133	0	0	0	0	0	0	52	0	
-55	O	9.05333	1.66667	1.66667	0	0	0	0	0	0	56	57	
-56	H	9.77333	1.66667	2.22467	0	0	0	0	0	0	55	0	
-57	H	8.33333	1.66667	2.22467	0	0	0	0	0	0	55	0	
-58	O	9.05333	1.66667	5	0	0	0	0	0	0	59	60	
-59	H	9.77333	1.66667	5.558	0	0	0	0	0	0	58	0	
-60	H	8.33333	1.66667	5.558	0	0	0	0	0	0	58	0	
-61	O	9.05333	1.66667	8.33333	0	0	0	0	0	0	62	63	
-62	H	9.77333	1.66667	8.89133	0	0	0	0	0	0	61	0	
-63	H	8.33333	1.66667	8.89133	0	0	0	0	0	0	61	0	
-64	O	9.05333	5	1.66667	0	0	0	0	0	0	65	66	
-65	H	9.77333	5	2.22467	0	0	0	0	0	0	64	0	
-66	H	8.33333	5	2.22467	0	0	0	0	0	0	64	0	
-67	O	9.05333	5	5	0	0	0	0	0	0	68	69	
-68	H	9.77333	5	5.558	0	0	0	0	0	0	67	0	
-69	H	8.33333	5	5.558	0	0	0	0	0	0	67	0	
-70	O	9.05333	5	8.33333	0	0	0	0	0	0	71	72	
-71	H	9.77333	5	8.89133	0	0	0	0	0	0	70	0	
-72	H	8.33333	5	8.89133	0	0	0	0	0	0	70	0	
-73	O	9.05333	8.33333	1.66667	0	0	0	0	0	0	74	75	
-74	H	9.77333	8.33333	2.22467	0	0	0	0	0	0	73	0	
-75	H	8.33333	8.33333	2.22467	0	0	0	0	0	0	73	0	
-76	O	9.05333	8.33333	5	0	0	0	0	0	0	77	78	
-77	H	9.77333	8.33333	5.558	0	0	0	0	0	0	76	0	
-78	H	8.33333	8.33333	5.558	0	0	0	0	0	0	76	0	
-79	O	9.05333	8.33333	8.33333	0	0	0	0	0	0	80	81	
-80	H	9.77333	8.33333	8.89133	0	0	0	0	0	0	79	0	
-81	H	8.33333	8.33333	8.89133	0	0	0	0	0	0	79	0	
+43	O	5.72	5	8.333333333	0	0	0	0	0	0	44	45	
+44	H	6.44	5	8.891333333	0	0	0	0	0	0	43	0	
+45	H	5	5	8.891333333	0	0	0	0	0	0	43	0	
+46	O	5.72	8.333333333	1.666666667	0	0	0	0	0	0	47	48	
+47	H	6.44	8.333333333	2.224666667	0	0	0	0	0	0	46	0	
+48	H	5	8.333333333	2.224666667	0	0	0	0	0	0	46	0	
+49	O	5.72	8.333333333	5	0	0	0	0	0	0	50	51	
+50	H	6.44	8.333333333	5.558	0	0	0	0	0	0	49	0	
+51	H	5	8.333333333	5.558	0	0	0	0	0	0	49	0	
+52	O	5.72	8.333333333	8.333333333	0	0	0	0	0	0	53	54	
+53	H	6.44	8.333333333	8.891333333	0	0	0	0	0	0	52	0	
+54	H	5	8.333333333	8.891333333	0	0	0	0	0	0	52	0	
+55	O	9.053333333	1.666666667	1.666666667	0	0	0	0	0	0	56	57	
+56	H	9.773333333	1.666666667	2.224666667	0	0	0	0	0	0	55	0	
+57	H	8.333333333	1.666666667	2.224666667	0	0	0	0	0	0	55	0	
+58	O	9.053333333	1.666666667	5	0	0	0	0	0	0	59	60	
+59	H	9.773333333	1.666666667	5.558	0	0	0	0	0	0	58	0	
+60	H	8.333333333	1.666666667	5.558	0	0	0	0	0	0	58	0	
+61	O	9.053333333	1.666666667	8.333333333	0	0	0	0	0	0	62	63	
+62	H	9.773333333	1.666666667	8.891333333	0	0	0	0	0	0	61	0	
+63	H	8.333333333	1.666666667	8.891333333	0	0	0	0	0	0	61	0	
+64	O	9.053333333	5	1.666666667	0	0	0	0	0	0	65	66	
+65	H	9.773333333	5	2.224666667	0	0	0	0	0	0	64	0	
+66	H	8.333333333	5	2.224666667	0	0	0	0	0	0	64	0	
+67	O	9.053333333	5	5	0	0	0	0	0	0	68	69	
+68	H	9.773333333	5	5.558	0	0	0	0	0	0	67	0	
+69	H	8.333333333	5	5.558	0	0	0	0	0	0	67	0	
+70	O	9.053333333	5	8.333333333	0	0	0	0	0	0	71	72	
+71	H	9.773333333	5	8.891333333	0	0	0	0	0	0	70	0	
+72	H	8.333333333	5	8.891333333	0	0	0	0	0	0	70	0	
+73	O	9.053333333	8.333333333	1.666666667	0	0	0	0	0	0	74	75	
+74	H	9.773333333	8.333333333	2.224666667	0	0	0	0	0	0	73	0	
+75	H	8.333333333	8.333333333	2.224666667	0	0	0	0	0	0	73	0	
+76	O	9.053333333	8.333333333	5	0	0	0	0	0	0	77	78	
+77	H	9.773333333	8.333333333	5.558	0	0	0	0	0	0	76	0	
+78	H	8.333333333	8.333333333	5.558	0	0	0	0	0	0	76	0	
+79	O	9.053333333	8.333333333	8.333333333	0	0	0	0	0	0	80	81	
+80	H	9.773333333	8.333333333	8.891333333	0	0	0	0	0	0	79	0	
+81	H	8.333333333	8.333333333	8.891333333	0	0	0	0	0	0	79	0	
 # ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
-1	O	2.38667	1.66667	1.66667	-1.99725e-16	-3.55691e-16	-0.000554706	-1.27852e-14	-2.27628e-14	-0.035499	2	3	
-2	H	3.10667	1.66667	2.22467	0.00836884	-3.85638e-15	0.00440215	0.0337432	-1.55489e-14	0.0177495	1	0	
-3	H	1.66667	1.66667	2.22467	-0.00836884	-3.84982e-15	0.00440215	-0.0337432	-1.55225e-14	0.0177495	1	0	
-4	O	2.38667	1.66667	5	-2.24374e-16	-3.5714e-16	-0.000554706	-1.43627e-14	-2.28556e-14	-0.035499	5	6	
-5	H	3.10667	1.66667	5.558	0.00836884	-3.8392e-15	0.00440215	0.0337432	-1.54797e-14	0.0177495	4	0	
-6	H	1.66667	1.66667	5.558	-0.00836884	-3.84399e-15	0.00440215	-0.0337432	-1.5499e-14	0.0177495	4	0	
-7	O	2.38667	1.66667	8.33333	-2.24813e-16	-3.56947e-16	-0.000554706	-1.43908e-14	-2.28432e-14	-0.035499	8	9	
-8	H	3.10667	1.66667	8.89133	0.00836884	-3.84194e-15	0.00440215	0.0337432	-1.54907e-14	0.0177495	7	0	
-9	H	1.66667	1.66667	8.89133	-0.00836884	-3.84432e-15	0.00440215	-0.0337432	-1.55003e-14	0.0177495	7	0	
-10	O	2.38667	5	1.66667	-1.96327e-16	5.5246e-16	-0.000554706	-1.25678e-14	3.53552e-14	-0.035499	11	12	
-11	H	3.10667	5	2.22467	0.00836884	-3.33862e-15	0.00440215	0.0337432	-1.34613e-14	0.0177495	10	0	
-12	H	1.66667	5	2.22467	-0.00836884	-3.33018e-15	0.00440215	-0.0337432	-1.34273e-14	0.0177495	10	0	
-13	O	2.38667	5	5	-1.98461e-16	5.50834e-16	-0.000554706	-1.27043e-14	3.52512e-14	-0.035499	14	15	
-14	H	3.10667	5	5.558	0.00836884	-3.32185e-15	0.00440215	0.0337432	-1.33937e-14	0.0177495	13	0	
-15	H	1.66667	5	5.558	-0.00836884	-3.32115e-15	0.00440215	-0.0337432	-1.33909e-14	0.0177495	13	0	
-16	O	2.38667	5	8.33333	-2.32186e-16	5.52318e-16	-0.000554706	-1.48626e-14	3.53461e-14	-0.035499	17	18	
-17	H	3.10667	5	8.89133	0.00836884	-3.33964e-15	0.00440215	0.0337432	-1.34654e-14	0.0177495	16	0	
-18	H	1.66667	5	8.89133	-0.00836884	-3.32691e-15	0.00440215	-0.0337432	-1.34141e-14	0.0177495	16	0	
-19	O	2.38667	8.33333	1.66667	-2.36293e-16	1.12955e-15	-0.000554706	-1.51254e-14	7.22868e-14	-0.035499	20	21	
-20	H	3.10667	8.33333	2.22467	0.00836884	-3.33239e-15	0.00440215	0.0337432	-1.34362e-14	0.0177495	19	0	
-21	H	1.66667	8.33333	2.22467	-0.00836884	-3.344e-15	0.00440215	-0.0337432	-1.3483e-14	0.0177495	19	0	
-22	O	2.38667	8.33333	5	-2.05665e-16	1.12956e-15	-0.000554706	-1.31654e-14	7.22871e-14	-0.035499	23	24	
-23	H	3.10667	8.33333	5.558	0.00836884	-3.33176e-15	0.00440215	0.0337432	-1.34337e-14	0.0177495	22	0	
-24	H	1.66667	8.33333	5.558	-0.00836884	-3.34468e-15	0.00440215	-0.0337432	-1.34858e-14	0.0177495	22	0	
-25	O	2.38667	8.33333	8.33333	-1.94746e-16	1.13197e-15	-0.000554706	-1.24666e-14	7.24414e-14	-0.035499	26	27	
-26	H	3.10667	8.33333	8.89133	0.00836884	-3.35861e-15	0.00440215	0.0337432	-1.35419e-14	0.0177495	25	0	
-27	H	1.66667	8.33333	8.89133	-0.00836884	-3.35613e-15	0.00440215	-0.0337432	-1.35319e-14	0.0177495	25	0	
-28	O	5.72	1.66667	1.66667	3.87324e-16	-3.56853e-16	-0.000554706	2.47835e-14	-2.28372e-14	-0.035499	29	30	
-29	H	6.44	1.66667	2.22467	0.00836884	-3.84932e-15	0.00440215	0.0337432	-1.55205e-14	0.0177495	28	0	
-30	H	5	1.66667	2.22467	-0.00836884	-3.83843e-15	0.00440215	-0.0337432	-1.54766e-14	0.0177495	28	0	
-31	O	5.72	1.66667	5	3.6868e-16	-3.57859e-16	-0.000554706	2.35904e-14	-2.29015e-14	-0.035499	32	33	
-32	H	6.44	1.66667	5.558	0.00836884	-3.83265e-15	0.00440215	0.0337432	-1.54532e-14	0.0177495	31	0	
-33	H	5	1.66667	5.558	-0.00836884	-3.83914e-15	0.00440215	-0.0337432	-1.54794e-14	0.0177495	31	0	
-34	O	5.72	1.66667	8.33333	4.01133e-16	-3.56666e-16	-0.000554706	2.56672e-14	-2.28252e-14	-0.035499	35	36	
-35	H	6.44	1.66667	8.89133	0.00836884	-3.8376e-15	0.00440215	0.0337432	-1.54732e-14	0.0177495	34	0	
-36	H	5	1.66667	8.89133	-0.00836884	-3.85312e-15	0.00440215	-0.0337432	-1.55358e-14	0.0177495	34	0	
-37	O	5.72	5	1.66667	4.22362e-16	5.51017e-16	-0.000554706	2.70258e-14	3.52629e-14	-0.035499	38	39	
-38	H	6.44	5	2.22467	0.00836884	-3.32108e-15	0.00440215	0.0337432	-1.33906e-14	0.0177495	37	0	
-39	H	5	5	2.22467	-0.00836884	-3.32483e-15	0.00440215	-0.0337432	-1.34057e-14	0.0177495	37	0	
-40	O	5.72	5	5	4.10709e-16	5.52892e-16	-0.000554706	2.62801e-14	3.53829e-14	-0.035499	41	42	
-41	H	6.44	5	5.558	0.00836884	-3.34003e-15	0.00440215	0.0337432	-1.3467e-14	0.0177495	40	0	
-42	H	5	5	5.558	-0.00836884	-3.33564e-15	0.00440215	-0.0337432	-1.34493e-14	0.0177495	40	0	
-43	O	5.72	5	8.33333	4.32237e-16	5.5306e-16	-0.000554706	2.76578e-14	3.53936e-14	-0.035499	44	45	
-44	H	6.44	5	8.89133	0.00836884	-3.34415e-15	0.00440215	0.0337432	-1.34836e-14	0.0177495	43	0	
-45	H	5	5	8.89133	-0.00836884	-3.33419e-15	0.00440215	-0.0337432	-1.34435e-14	0.0177495	43	0	
-46	O	5.72	8.33333	1.66667	3.527e-16	1.13108e-15	-0.000554706	2.25678e-14	7.23846e-14	-0.035499	47	48	
-47	H	6.44	8.33333	2.22467	0.00836884	-3.35237e-15	0.00440215	0.0337432	-1.35168e-14	0.0177495	46	0	
-48	H	5	8.33333	2.22467	-0.00836884	-3.34825e-15	0.00440215	-0.0337432	-1.35002e-14	0.0177495	46	0	
-49	O	5.72	8.33333	5	4.02439e-16	1.13056e-15	-0.000554706	2.57508e-14	7.23512e-14	-0.035499	50	51	
-50	H	6.44	8.33333	5.558	0.00836884	-3.34285e-15	0.00440215	0.0337432	-1.34784e-14	0.0177495	49	0	
-51	H	5	8.33333	5.558	-0.00836884	-3.34949e-15	0.00440215	-0.0337432	-1.35052e-14	0.0177495	49	0	
-52	O	5.72	8.33333	8.33333	4.04472e-16	1.13097e-15	-0.000554706	2.5881e-14	7.23775e-14	-0.035499	53	54	
-53	H	6.44	8.33333	8.89133	0.00836884	-3.34475e-15	0.00440215	0.0337432	-1.3486e-14	0.0177495	52	0	
-54	H	5	8.33333	8.89133	-0.00836884	-3.35413e-15	0.00440215	-0.0337432	-1.35238e-14	0.0177495	52	0	
-55	O	9.05333	1.66667	1.66667	-1.62161e-15	-3.55564e-16	-0.000554706	-1.0378e-13	-2.27547e-14	-0.035499	56	57	
-56	H	9.77333	1.66667	2.22467	0.00836884	-3.86753e-15	0.00440215	0.0337432	-1.55939e-14	0.0177495	55	0	
-57	H	8.33333	1.66667	2.22467	-0.00836884	-3.84069e-15	0.00440215	-0.0337432	-1.54857e-14	0.0177495	55	0	
-58	O	9.05333	1.66667	5	-1.64636e-15	-3.56749e-16	-0.000554706	-1.05364e-13	-2.28305e-14	-0.035499	59	60	
-59	H	9.77333	1.66667	5.558	0.00836884	-3.84647e-15	0.00440215	0.0337432	-1.5509e-14	0.0177495	58	0	
-60	H	8.33333	1.66667	5.558	-0.00836884	-3.84293e-15	0.00440215	-0.0337432	-1.54947e-14	0.0177495	58	0	
-61	O	9.05333	1.66667	8.33333	-1.60748e-15	-3.56704e-16	-0.000554706	-1.02876e-13	-2.28277e-14	-0.035499	62	63	
-62	H	9.77333	1.66667	8.89133	0.00836884	-3.84893e-15	0.00440215	0.0337432	-1.55189e-14	0.0177495	61	0	
-63	H	8.33333	1.66667	8.89133	-0.00836884	-3.84119e-15	0.00440215	-0.0337432	-1.54877e-14	0.0177495	61	0	
-64	O	9.05333	5	1.66667	-1.5959e-15	5.51828e-16	-0.000554706	-1.02135e-13	3.53148e-14	-0.035499	65	66	
-65	H	9.77333	5	2.22467	0.00836884	-3.33191e-15	0.00440215	0.0337432	-1.34343e-14	0.0177495	64	0	
-66	H	8.33333	5	2.22467	-0.00836884	-3.32686e-15	0.00440215	-0.0337432	-1.34139e-14	0.0177495	64	0	
-67	O	9.05333	5	5	-1.58397e-15	5.53497e-16	-0.000554706	-1.01371e-13	3.54216e-14	-0.035499	68	69	
-68	H	9.77333	5	5.558	0.00836884	-3.3431e-15	0.00440215	0.0337432	-1.34794e-14	0.0177495	67	0	
-69	H	8.33333	5	5.558	-0.00836884	-3.34218e-15	0.00440215	-0.0337432	-1.34757e-14	0.0177495	67	0	
-70	O	9.05333	5	8.33333	-1.57996e-15	5.52766e-16	-0.000554706	-1.01115e-13	3.53748e-14	-0.035499	71	72	
-71	H	9.77333	5	8.89133	0.00836884	-3.33708e-15	0.00440215	0.0337432	-1.34551e-14	0.0177495	70	0	
-72	H	8.33333	5	8.89133	-0.00836884	-3.33659e-15	0.00440215	-0.0337432	-1.34531e-14	0.0177495	70	0	
-73	O	9.05333	8.33333	1.66667	-1.62041e-15	1.13186e-15	-0.000554706	-1.03703e-13	7.24348e-14	-0.035499	74	75	
-74	H	9.77333	8.33333	2.22467	0.00836884	-3.3613e-15	0.00440215	0.0337432	-1.35528e-14	0.0177495	73	0	
-75	H	8.33333	8.33333	2.22467	-0.00836884	-3.35177e-15	0.00440215	-0.0337432	-1.35143e-14	0.0177495	73	0	
-76	O	9.05333	8.33333	5	-1.61633e-15	1.13005e-15	-0.000554706	-1.03442e-13	7.2319e-14	-0.035499	77	78	
-77	H	9.77333	8.33333	5.558	0.00836884	-3.33993e-15	0.00440215	0.0337432	-1.34666e-14	0.0177495	76	0	
-78	H	8.33333	8.33333	5.558	-0.00836884	-3.34443e-15	0.00440215	-0.0337432	-1.34848e-14	0.0177495	76	0	
-79	O	9.05333	8.33333	8.33333	-1.55899e-15	1.13241e-15	-0.000554706	-9.97729e-14	7.24698e-14	-0.035499	80	81	
-80	H	9.77333	8.33333	8.89133	0.00836884	-3.363e-15	0.00440215	0.0337432	-1.35596e-14	0.0177495	79	0	
-81	H	8.33333	8.33333	8.89133	-0.00836884	-3.35876e-15	0.00440215	-0.0337432	-1.35425e-14	0.0177495	79	0	
+1	O	2.386666667	1.666666667	1.666666667	-1.997246889e-16	-3.55691333e-16	-0.0005547061447	-1.278523298e-14	-2.276282255e-14	-0.03549897444	2	3	
+2	H	3.106666667	1.666666667	2.224666667	0.008368844759	-3.856377236e-15	0.004402154568	0.03374318207	-1.554891301e-14	0.01774948722	1	0	
+3	H	1.666666667	1.666666667	2.224666667	-0.008368844759	-3.849817132e-15	0.004402154568	-0.03374318207	-1.552246268e-14	0.01774948722	1	0	
+4	O	2.386666667	1.666666667	5	-2.243735318e-16	-3.571404991e-16	-0.0005547061447	-1.436266032e-14	-2.285556338e-14	-0.03549897444	5	6	
+5	H	3.106666667	1.666666667	5.558	0.008368844759	-3.839203029e-15	0.004402154568	0.03374318207	-1.547966661e-14	0.01774948722	4	0	
+6	H	1.666666667	1.666666667	5.558	-0.008368844759	-3.84399014e-15	0.004402154568	-0.03374318207	-1.549896824e-14	0.01774948722	4	0	
+7	O	2.386666667	1.666666667	8.333333333	-2.248128252e-16	-3.569472075e-16	-0.0005547061447	-1.439077334e-14	-2.284319349e-14	-0.03549897444	8	9	
+8	H	3.106666667	1.666666667	8.891333333	0.008368844759	-3.841942343e-15	0.004402154568	0.03374318207	-1.549071153e-14	0.01774948722	7	0	
+9	H	1.666666667	1.666666667	8.891333333	-0.008368844759	-3.844318756e-15	0.004402154568	-0.03374318207	-1.550029322e-14	0.01774948722	7	0	
+10	O	2.386666667	5	1.666666667	-1.963268889e-16	5.524596033e-16	-0.0005547061447	-1.256778736e-14	3.535520477e-14	-0.03549897444	11	12	
+11	H	3.106666667	5	2.224666667	0.008368844759	-3.338624811e-15	0.004402154568	0.03374318207	-1.346133524e-14	0.01774948722	10	0	
+12	H	1.666666667	5	2.224666667	-0.008368844759	-3.330183169e-15	0.004402154568	-0.03374318207	-1.342729854e-14	0.01774948722	10	0	
+13	O	2.386666667	5	5	-1.984605997e-16	5.508339935e-16	-0.0005547061447	-1.270433632e-14	3.525117225e-14	-0.03549897444	14	15	
+14	H	3.106666667	5	5.558	0.008368844759	-3.321851548e-15	0.004402154568	0.03374318207	-1.339370544e-14	0.01774948722	13	0	
+15	H	1.666666667	5	5.558	-0.008368844759	-3.321154714e-15	0.004402154568	-0.03374318207	-1.339089581e-14	0.01774948722	13	0	
+16	O	2.386666667	5	8.333333333	-2.321857823e-16	5.523175311e-16	-0.0005547061447	-1.486261311e-14	3.534611272e-14	-0.03549897444	17	18	
+17	H	3.106666667	5	8.891333333	0.008368844759	-3.339643059e-15	0.004402154568	0.03374318207	-1.346544081e-14	0.01774948722	16	0	
+18	H	1.666666667	5	8.891333333	-0.008368844759	-3.326909947e-15	0.004402154568	-0.03374318207	-1.341410091e-14	0.01774948722	16	0	
+19	O	2.386666667	8.333333333	1.666666667	-2.362927274e-16	1.129552405e-15	-0.0005547061447	-1.512544117e-14	7.228683569e-14	-0.03549897444	20	21	
+20	H	3.106666667	8.333333333	2.224666667	0.008368844759	-3.332391643e-15	0.004402154568	0.03374318207	-1.343620311e-14	0.01774948722	19	0	
+21	H	1.666666667	8.333333333	2.224666667	-0.008368844759	-3.34399934e-15	0.004402154568	-0.03374318207	-1.348300534e-14	0.01774948722	19	0	
+22	O	2.386666667	8.333333333	5	-2.056650116e-16	1.12955606e-15	-0.0005547061447	-1.316538987e-14	7.228706962e-14	-0.03549897444	23	24	
+23	H	3.106666667	8.333333333	5.558	0.008368844759	-3.331764859e-15	0.004402154568	0.03374318207	-1.343367591e-14	0.01774948722	22	0	
+24	H	1.666666667	8.333333333	5.558	-0.008368844759	-3.344684143e-15	0.004402154568	-0.03374318207	-1.348576646e-14	0.01774948722	22	0	
+25	O	2.386666667	8.333333333	8.333333333	-1.947463291e-16	1.13196827e-15	-0.0005547061447	-1.246663786e-14	7.244144141e-14	-0.03549897444	26	27	
+26	H	3.106666667	8.333333333	8.891333333	0.008368844759	-3.358607042e-15	0.004402154568	0.03374318207	-1.354190359e-14	0.01774948722	25	0	
+27	H	1.666666667	8.333333333	8.891333333	-0.008368844759	-3.356128615e-15	0.004402154568	-0.03374318207	-1.353191057e-14	0.01774948722	25	0	
+28	O	5.72	1.666666667	1.666666667	3.873237139e-16	-3.56852997e-16	-0.0005547061447	2.478351661e-14	-2.28371644e-14	-0.03549897444	29	30	
+29	H	6.44	1.666666667	2.224666667	0.008368844759	-3.849322481e-15	0.004402154568	0.03374318207	-1.552046824e-14	0.01774948722	28	0	
+30	H	5	1.666666667	2.224666667	-0.008368844759	-3.83843393e-15	0.004402154568	-0.03374318207	-1.54765656e-14	0.01774948722	28	0	
+31	O	5.72	1.666666667	5	3.68679743e-16	-3.578589999e-16	-0.0005547061447	2.359037705e-14	-2.290154456e-14	-0.03549897444	32	33	
+32	H	6.44	1.666666667	5.558	0.008368844759	-3.83265041e-15	0.004402154568	0.03374318207	-1.545324645e-14	0.01774948722	31	0	
+33	H	5	1.666666667	5.558	-0.008368844759	-3.839138698e-15	0.004402154568	-0.03374318207	-1.547940723e-14	0.01774948722	31	0	
+34	O	5.72	1.666666667	8.333333333	4.011327678e-16	-3.566660461e-16	-0.0005547061447	2.566724082e-14	-2.282520029e-14	-0.03549897444	35	36	
+35	H	6.44	1.666666667	8.891333333	0.008368844759	-3.837603809e-15	0.004402154568	0.03374318207	-1.547321856e-14	0.01774948722	34	0	
+36	H	5	1.666666667	8.891333333	-0.008368844759	-3.853119891e-15	0.004402154568	-0.03374318207	-1.55357794e-14	0.01774948722	34	0	
+37	O	5.72	5	1.666666667	4.223622942e-16	5.510170153e-16	-0.0005547061447	2.702584559e-14	3.526288491e-14	-0.03549897444	38	39	
+38	H	6.44	5	2.224666667	0.008368844759	-3.321078845e-15	0.004402154568	0.03374318207	-1.33905899e-14	0.01774948722	37	0	
+39	H	5	5	2.224666667	-0.008368844759	-3.324832343e-15	0.004402154568	-0.03374318207	-1.340572401e-14	0.01774948722	37	0	
+40	O	5.72	5	5	4.107093641e-16	5.528919359e-16	-0.0005547061447	2.628010468e-14	3.538287233e-14	-0.03549897444	41	42	
+41	H	6.44	5	5.558	0.008368844759	-3.34003147e-15	0.004402154568	0.03374318207	-1.346700689e-14	0.01774948722	40	0	
+42	H	5	5	5.558	-0.008368844759	-3.335638502e-15	0.004402154568	-0.03374318207	-1.344929444e-14	0.01774948722	40	0	
+43	O	5.72	5	8.333333333	4.322374307e-16	5.530601452e-16	-0.0005547061447	2.765781483e-14	3.539363705e-14	-0.03549897444	44	45	
+44	H	6.44	5	8.891333333	0.008368844759	-3.344148577e-15	0.004402154568	0.03374318207	-1.348360706e-14	0.01774948722	43	0	
+45	H	5	5	8.891333333	-0.008368844759	-3.334191218e-15	0.004402154568	-0.03374318207	-1.344345899e-14	0.01774948722	43	0	
+46	O	5.72	8.333333333	1.666666667	3.527002211e-16	1.131079331e-15	-0.0005547061447	2.256775157e-14	7.238455283e-14	-0.03549897444	47	48	
+47	H	6.44	8.333333333	2.224666667	0.008368844759	-3.352374875e-15	0.004402154568	0.03374318207	-1.351677549e-14	0.01774948722	46	0	
+48	H	5	8.333333333	2.224666667	-0.008368844759	-3.348251512e-15	0.004402154568	-0.03374318207	-1.35001501e-14	0.01774948722	46	0	
+49	O	5.72	8.333333333	5	4.024389933e-16	1.130557614e-15	-0.0005547061447	2.575083403e-14	7.235116507e-14	-0.03549897444	50	51	
+50	H	6.44	8.333333333	5.558	0.008368844759	-3.342853722e-15	0.004402154568	0.03374318207	-1.347838621e-14	0.01774948722	49	0	
+51	H	5	8.333333333	5.558	-0.008368844759	-3.349491971e-15	0.004402154568	-0.03374318207	-1.350515163e-14	0.01774948722	49	0	
+52	O	5.72	8.333333333	8.333333333	4.044722942e-16	1.130969176e-15	-0.0005547061447	2.588095716e-14	7.237750339e-14	-0.03549897444	53	54	
+53	H	6.44	8.333333333	8.891333333	0.008368844759	-3.344749329e-15	0.004402154568	0.03374318207	-1.348602929e-14	0.01774948722	52	0	
+54	H	5	8.333333333	8.891333333	-0.008368844759	-3.354128683e-15	0.004402154568	-0.03374318207	-1.352384685e-14	0.01774948722	52	0	
+55	O	9.053333333	1.666666667	1.666666667	-1.62160808e-15	-3.555639294e-16	-0.0005547061447	-1.037800825e-13	-2.275466923e-14	-0.03549897444	56	57	
+56	H	9.773333333	1.666666667	2.224666667	0.008368844759	-3.867525325e-15	0.004402154568	0.03374318207	-1.559386211e-14	0.01774948722	55	0	
+57	H	8.333333333	1.666666667	2.224666667	-0.008368844759	-3.840691196e-15	0.004402154568	-0.03374318207	-1.54856669e-14	0.01774948722	55	0	
+58	O	9.053333333	1.666666667	5	-1.646361815e-15	-3.567492875e-16	-0.0005547061447	-1.053642225e-13	-2.28305274e-14	-0.03549897444	59	60	
+59	H	9.773333333	1.666666667	5.558	0.008368844759	-3.846472516e-15	0.004402154568	0.03374318207	-1.550897719e-14	0.01774948722	58	0	
+60	H	8.333333333	1.666666667	5.558	-0.008368844759	-3.842929974e-15	0.004402154568	-0.03374318207	-1.549469366e-14	0.01774948722	58	0	
+61	O	9.053333333	1.666666667	8.333333333	-1.607477176e-15	-3.567044484e-16	-0.0005547061447	-1.028757612e-13	-2.282765788e-14	-0.03549897444	62	63	
+62	H	9.773333333	1.666666667	8.891333333	0.008368844759	-3.848928587e-15	0.004402154568	0.03374318207	-1.551888006e-14	0.01774948722	61	0	
+63	H	8.333333333	1.666666667	8.891333333	-0.008368844759	-3.841185589e-15	0.004402154568	-0.03374318207	-1.54876603e-14	0.01774948722	61	0	
+64	O	9.053333333	5	1.666666667	-1.595895071e-15	5.518275566e-16	-0.0005547061447	-1.021345528e-13	3.531475631e-14	-0.03549897444	65	66	
+65	H	9.773333333	5	2.224666667	0.008368844759	-3.331911714e-15	0.004402154568	0.03374318207	-1.343426803e-14	0.01774948722	64	0	
+66	H	8.333333333	5	2.224666667	-0.008368844759	-3.326864406e-15	0.004402154568	-0.03374318207	-1.341391729e-14	0.01774948722	64	0	
+67	O	9.053333333	5	5	-1.583965117e-15	5.534974186e-16	-0.0005547061447	-1.013710834e-13	3.54216208e-14	-0.03549897444	68	69	
+68	H	9.773333333	5	5.558	0.008368844759	-3.343096656e-15	0.004402154568	0.03374318207	-1.347936572e-14	0.01774948722	67	0	
+69	H	8.333333333	5	5.558	-0.008368844759	-3.342183552e-15	0.004402154568	-0.03374318207	-1.347568408e-14	0.01774948722	67	0	
+70	O	9.053333333	5	8.333333333	-1.579960375e-15	5.527658608e-16	-0.0005547061447	-1.01114796e-13	3.537480403e-14	-0.03549897444	71	72	
+71	H	9.773333333	5	8.891333333	0.008368844759	-3.337080344e-15	0.004402154568	0.03374318207	-1.345510795e-14	0.01774948722	70	0	
+72	H	8.333333333	5	8.891333333	-0.008368844759	-3.336588563e-15	0.004402154568	-0.03374318207	-1.345312508e-14	0.01774948722	70	0	
+73	O	9.053333333	8.333333333	1.666666667	-1.620406747e-15	1.1318638e-15	-0.0005547061447	-1.03703202e-13	7.243475574e-14	-0.03549897444	74	75	
+74	H	9.773333333	8.333333333	2.224666667	0.008368844759	-3.361304701e-15	0.004402154568	0.03374318207	-1.355278055e-14	0.01774948722	73	0	
+75	H	8.333333333	8.333333333	2.224666667	-0.008368844759	-3.351772804e-15	0.004402154568	-0.03374318207	-1.351434795e-14	0.01774948722	73	0	
+76	O	9.053333333	8.333333333	5	-1.616329387e-15	1.130054846e-15	-0.0005547061447	-1.034422672e-13	7.231898994e-14	-0.03549897444	77	78	
+77	H	9.773333333	8.333333333	5.558	0.008368844759	-3.33993359e-15	0.004402154568	0.03374318207	-1.346661223e-14	0.01774948722	76	0	
+78	H	8.333333333	8.333333333	5.558	-0.008368844759	-3.34443216e-15	0.004402154568	-0.03374318207	-1.348475047e-14	0.01774948722	76	0	
+79	O	9.053333333	8.333333333	8.333333333	-1.558992632e-15	1.13241126e-15	-0.0005547061447	-9.977294425e-14	7.246979101e-14	-0.03549897444	80	81	
+80	H	9.773333333	8.333333333	8.891333333	0.008368844759	-3.363003736e-15	0.004402154568	0.03374318207	-1.355963107e-14	0.01774948722	79	0	
+81	H	8.333333333	8.333333333	8.891333333	-0.008368844759	-3.358763072e-15	0.004402154568	-0.03374318207	-1.354253271e-14	0.01774948722	79	0	
Index: tests/integration/MolecularDynamics/post/water.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/water.ekin	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/water.ekin	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,32 +1,32 @@
 # Step Temperature [K] Temperature [a.u.]
 0	0	0
-1	58.4772	0.000185186
-2	460.38	0.00145794
+1	58.4772	0.000185187
+2	460.379	0.00145794
 3	981.739	0.00310899
 4	1299.18	0.00411426
-5	1266.57	0.00401099
-6	946.918	0.00299871
-7	518.561	0.00164219
-8	170.206	0.00053901
+5	1266.57	0.004011
+6	946.919	0.00299872
+7	518.562	0.00164219
+8	170.207	0.000539013
 9	35.1933	0.000111451
-10	162.27	0.00051388
-11	507.539	0.00160728
-12	940.706	0.00297904
-13	1272.3	0.00402915
+10	162.27	0.000513879
+11	507.542	0.00160729
+12	940.707	0.00297904
+13	1272.31	0.00402916
 14	1318.27	0.00417471
-15	1006.99	0.00318895
-16	479.952	0.00151992
+15	1006.99	0.00318896
+16	479.95	0.00151991
 17	65.9985	0.000209005
 18	58.5834	0.000185523
 19	461.338	0.00146097
-20	984.813	0.00311872
-21	1298.47	0.00411203
-22	1256.9	0.00398038
-23	929.165	0.00294249
-24	498.928	0.00158001
+20	984.812	0.00311872
+21	1298.47	0.00411202
+22	1256.9	0.00398037
+23	929.163	0.00294249
+24	498.929	0.00158002
 25	156.409	0.000495318
 26	32.7667	0.000103766
-27	172.318	0.000545699
+27	172.319	0.000545702
 28	526.098	0.00166605
-29	959.915	0.00303987
+29	959.914	0.00303987
 30	0	0
Index: tests/integration/MolecularDynamics/post/water_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/water_initial_steps.data	(revision 37fe17af51254cfec7e28d072b401aeec079c13a)
+++ tests/integration/MolecularDynamics/post/water_initial_steps.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -5,5 +5,5 @@
 3	H	4.28	5	5.186	0	0	0	0	0	0	1	0	
 # ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
-1	O	5	5	4.628	5.02649e-16	5.07973e-16	-0.000554706	3.21798e-14	3.25082e-14	-0.035499	2	3	
-2	H	5.72	5	5.186	0.00836884	-4.03771e-15	0.00440215	0.0337432	-1.62801e-14	0.0177495	1	0	
-3	H	4.28	5	5.186	-0.00836884	-4.02484e-15	0.00440215	-0.0337432	-1.62282e-14	0.0177495	1	0	
+1	O	5	5	4.628	5.026486633e-16	5.079728472e-16	-0.0005547061447	3.217982862e-14	3.250823033e-14	-0.03549897444	2	3	
+2	H	5.72	5	5.186	0.008368844759	-4.037712516e-15	0.004402154568	0.03374318207	-1.628005687e-14	0.01774948722	1	0	
+3	H	4.28	5	5.186	-0.008368844759	-4.024844609e-15	0.004402154568	-0.03374318207	-1.622817346e-14	0.01774948722	1	0	
