Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	energy_eigenhistogram
-1	(-11.70744928,0.001976320932) (-11.20744928,11.99802368) (-10.70744928,0) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.001976320932) (-1.207449281,12.00395264) (-0.7074492809,35.99604736) (-0.2074492809,12.0098816) (0.2925507191,71.99604736) (0.7925507191,47.99407104) (1.292550719,11.99802368) (1.792550719,0) (2.292550719,0) 
-2	(-11.70744928,0.003685861886) (-11.20744928,12.17781742) (-10.70744928,-0.181503283) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.003685861886) (-1.207449281,12.09556905) (-0.7074492809,26.35563484) (-0.2074492809,1.468810822) (0.2925507191,43.27336853) (0.7925507191,57.53262989) (1.292550719,11.45180429) (1.792550719,-0.181503283) (2.292550719,0) (2.792550719,0) 
-3	(-11.70744928,0.007783111291) (-11.20744928,12.36882009) (-10.70744928,-0.3798269216) (-10.20744928,0.003223718125) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.007783111291) (-1.207449281,12.29517242) (-0.7074492809,26.55859149) (-0.2074492809,1.249749068) (0.2925507191,51.41679121) (0.7925507191,42.14259129) (1.292550719,10.8575111) (1.792550719,7.468586591) (2.292550719,0.003223718125) (2.792550719,0) (3.292550719,0) 
-4	(-12.20744928,-2.215320106e-05) (-11.70744928,0.002492152413) (-11.20744928,12.13053389) (-10.70744928,-0.1335224721) (-10.20744928,0.0005185817927) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,-2.215320106e-05) (-1.707449281,0.002445651259) (-1.207449281,12.04460983) (-0.7074492809,26.42232616) (-0.2074492809,13.19277798) (0.2925507191,33.09329349) (0.7925507191,51.83543782) (1.292550719,13.55406042) (1.792550719,1.854552218) (2.292550719,0.0005185817927) (2.792550719,0) (3.292550719,0) 
-5	(-12.70744928,5.889258752e-08) (-12.20744928,-1.065655204e-05) (-11.70744928,0.003131304404) (-11.20744928,12.13875486) (-10.70744928,-0.1423942722) (-10.20744928,0.0005187075268) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,5.889258752e-08) (-2.207449281,-1.053293761e-05) (-1.707449281,0.003112041016) (-1.207449281,12.0540051) (-0.7074492809,26.34899351) (-0.2074492809,9.368117523) (0.2925507191,36.9742001) (0.7925507191,47.92390992) (1.292550719,17.49057198) (1.792550719,1.836581586) (2.292550719,0.0005187075268) (2.792550719,0) (3.292550719,0) 
-6	(-13.20744928,-5.428523274e-11) (-12.70744928,5.172117192e-08) (-12.20744928,-9.873433094e-06) (-11.70744928,0.003295841525) (-11.20744928,12.14534752) (-10.70744928,-0.1492264769) (-10.20744928,0.0005929349563) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,-5.428523274e-11) (-2.707449281,5.160722863e-08) (-2.207449281,-9.76772424e-06) (-1.707449281,0.003278559545) (-1.207449281,12.0610302) (-0.7074492809,26.35938724) (-0.2074492809,9.354924929) (0.2925507191,36.96968553) (0.7925507191,45.95357038) (1.292550719,17.49538642) (1.792550719,3.802153525) (2.292550719,0.0005929349563) (2.792550719,0) (3.292550719,0) 
+1	(-11.70772971,0.006459476627) (-11.20772971,11.99354052) (-10.70772971,0) (-10.20772971,0) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.006459476627) (-1.207729708,12.01291895) (-0.7077297084,35.98708105) (-0.2077297084,12.03229738) (0.2922702916,71.98708105) (0.7922702916,47.98062157) (1.292270292,11.99354052) (1.792270292,0) (2.292270292,0) 
+2	(-11.70772971,0.00807279991) (-11.20772971,12.16386101) (-10.70772971,-0.1719338117) (-10.20772971,0) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.00807279991) (-1.207729708,12.09512298) (-0.7077297084,26.32772202) (-0.2077297084,1.510583512) (0.2922702916,43.21534919) (0.7922702916,57.53895754) (1.292270292,11.47612576) (1.792270292,-0.1719338117) (2.292270292,0) (2.792270292,0) 
+3	(-11.70772971,0.01192421958) (-11.20772971,12.3478991) (-10.70772971,-0.3627454851) (-10.20772971,0.002922161187) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.01192421958) (-1.207729708,12.28726612) (-0.7077297084,26.52455151) (-0.2077297084,1.301953826) (0.2922702916,51.34818104) (0.7922702916,42.12813238) (1.292270292,10.90676058) (1.792270292,7.488308173) (2.292270292,0.002922161187) (2.792270292,0) (3.292270292,0) 
+4	(-12.20772971,-2.070622463e-05) (-11.70772971,0.006895850871) (-11.20772971,12.11521893) (-10.70772971,-0.1225021381) (-10.20772971,0.0004080625896) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,-2.070622463e-05) (-1.707729708,0.006852302631) (-1.207729708,12.04293327) (-0.7077297084,26.39073769) (-0.2077297084,13.24830313) (0.2922702916,33.03620058) (0.7922702916,51.82157104) (1.292270292,13.58671659) (1.792270292,1.866298032) (2.292270292,0.0004080625896) (2.792270292,0) (3.292270292,0) 
+5	(-12.70772971,5.519257184e-08) (-12.20772971,-9.695122774e-06) (-11.70772971,0.007520958251) (-11.20772971,12.12328918) (-10.70772971,-0.131205094) (-10.20772971,0.0004045993586) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,5.519257184e-08) (-2.207729708,-9.579082399e-06) (-1.707729708,0.007503424136) (-1.207729708,12.05215032) (-0.7077297084,26.31886385) (-0.2077297084,9.420747363) (0.2922702916,36.92048759) (0.7922702916,47.90518671) (1.292270292,17.52619976) (1.792270292,1.848465905) (2.292270292,0.0004045993586) (2.792270292,0) (3.292270292,0) 
+6	(-13.20772971,-5.297192651e-11) (-12.70772971,4.832589397e-08) (-12.20772971,-8.950091733e-06) (-11.70772971,0.007678529408) (-11.20772971,12.12972798) (-10.70772971,-0.1378693936) (-10.20772971,0.0004717855784) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,-5.297192651e-11) (-2.707729708,4.821452419e-08) (-2.207729708,-8.851195648e-06) (-1.707729708,0.007662905773) (-1.207729708,12.05900577) (-0.7077297084,26.32894476) (-0.2077297084,9.40822864) (0.2922702916,36.91657538) (0.7922702916,45.93310447) (1.292270292,17.53072397) (1.792270292,3.815291125) (2.292270292,0.0004717855784) (2.792270292,0) (3.292270292,0) 
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	energy_eigenvalues
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Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	energy_total	energy_nuclear_repulsion	energy_electron_coulomb	energy_electron_exchange	energy_correlation	energy_overlap	energy_kinetic	energy_hcore
-1	-241.082295	80.6087734	195.689159	-39.38677329	0	30	241.2537987	-719.2472529
-2	-235.2606163	158.0468746	270.055141	-36.08957907	0	25	235.691593	-862.9646458
-3	-235.2680429	204.9927313	316.9984475	-36.08570306	0	25	235.702482	-956.8760007
-4	-235.2665144	228.711342	340.7594654	-36.0885165	0	25	235.7117985	-1004.360604
-5	-235.266338	241.371981	353.4305227	-36.0888774	0	25	235.7136882	-1029.693652
+1	-241.0820098	80.53681227	195.6156923	-39.37747668	0	30	241.2208711	-719.0779089
+2	-235.2606528	158.0373687	270.0442448	-36.08954339	0	25	235.6915203	-862.9442432
+3	-235.2680592	204.9886902	316.9934344	-36.08571343	0	25	235.7024982	-956.8669686
+4	-235.2665164	228.710053	340.757752	-36.08851748	0	25	235.7117792	-1004.357583
+5	-235.2663385	241.3715141	353.4298895	-36.08887714	0	25	235.7136865	-1029.692551
 6	-235.2663343	246.4308225	358.49334	-36.08884479	0	25	235.713895	-1039.815547
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	forces
-1	(0,( -7.320479286e-05; 7.408347506e-05; 4.809703169e-14; )) (1,( 1.367118224e-13; 0.0004159009504; 5.389937348e-14; )) (2,( -7.7346438e-06; 0.003148061926; -0.004541315449; )) (3,( -7.7346438e-06; 0.003148061926; 0.004541315449; )) (4,( 3.955820047e-15; -0.003481137743; -0.004775631166; )) (5,( 3.951889814e-15; -0.003481137743; 0.004775631166; )) (6,( -2.658244577e-05; 0.0001105406743; 5.058997942e-14; )) (7,( 2.658357516e-05; 0.0004535206899; 5.236247358e-14; )) (8,( 1.211193012e-05; 0.003144845679; -0.004541388184; )) (9,( 1.211193012e-05; 0.003144845679; 0.004541388184; )) (10,( -1.209976513e-05; -0.00347279745; -0.004776346061; )) (11,( -1.209976513e-05; -0.00347279745; 0.004776346061; )) (12,( -4.249689251e-12; 0.0001481651658; 4.682744821e-14; )) (13,( 7.322406482e-05; 0.0004899834393; 5.328490054e-14; )) (14,( 2.631209595e-14; 0.003153190841; -0.00454067414; )) (15,( 2.623603917e-14; 0.003153190841; 0.00454067414; )) (16,( 7.723705504e-06; -0.00347601439; -0.004776272667; )) (17,( 7.723705504e-06; -0.00347601439; 0.004776272667; )) (18,( -0.004535351871; -0.003147783489; 6.044149573e-16; )) (19,( 0.004529995659; 0.0031937042; 7.404640134e-16; )) 
-2	(0,( -0.002651726937; 0.001903396709; 1.144155521e-13; )) (1,( -1.98442297e-05; -0.003129035733; 1.80738049e-13; )) (2,( 0.004634238983; 0.0003714118592; -0.005256904997; )) (3,( 0.004634238983; 0.0003714118592; 0.005256904997; )) (4,( 9.15369818e-07; 0.002077489399; -0.006197870228; )) (5,( 9.153698183e-07; 0.002077489399; 0.006197870228; )) (6,( -0.0003840995236; 0.003957582571; 1.907925694e-13; )) (7,( 0.0003841510171; -0.003299197575; 1.646998208e-13; )) (8,( -9.008728637e-06; -0.002391925657; -0.005970627979; )) (9,( -9.00872864e-06; -0.002391925657; 0.005970627979; )) (10,( 8.982024286e-06; 0.002067855788; -0.006196461431; )) (11,( 8.982024285e-06; 0.002067855788; 0.006196461431; )) (12,( 1.984469288e-05; 0.003787486968; 1.490134287e-13; )) (13,( 0.002658561658; -0.001292143143; 1.153051282e-13; )) (14,( -9.160897663e-07; -0.002401580293; -0.005972048055; )) (15,( -9.16089763e-07; -0.002401580293; 0.005972048055; )) (16,( -0.004636324237; -0.0006974354333; -0.00548729476; )) (17,( -0.004636324237; -0.0006974354333; 0.00548729476; )) (18,( -0.0006126318739; -0.006933318749; 5.479261977e-16; )) (19,( 0.0006099640238; 0.006974109679; 5.091337534e-16; )) 
-3	(0,( 0.001770722955; 0.008494939885; 1.5657973e-13; )) (1,( 0.004364911256; -0.01383087264; 2.266903192e-13; )) (2,( 0.003938422183; 0.0004752458326; -0.004709229307; )) (3,( 0.003938422183; 0.0004752458326; 0.004709229307; )) (4,( -0.0006944171236; 0.001468343242; -0.00519694848; )) (5,( -0.0006944171236; 0.001468343242; 0.00519694848; )) (6,( -0.0003909669191; 0.02126625843; 1.926391828e-13; )) (7,( 0.0003910414305; -0.02061948218; 2.566930422e-13; )) (8,( -1.013111827e-05; -0.00167945092; -0.004419383289; )) (9,( -1.013111827e-05; -0.00167945092; 0.004419383289; )) (10,( 1.01053616e-05; 0.001356392236; -0.004646613709; )) (11,( 1.01053616e-05; 0.001356392236; 0.004646613709; )) (12,( -0.004357169303; 0.01448751443; 2.666269788e-13; )) (13,( -0.001771644995; -0.007893457947; 1.032215105e-13; )) (14,( 0.0006933863235; -0.001791645193; -0.00496974291; )) (15,( 0.0006933863236; -0.001791645193; 0.00496974291; )) (16,( -0.003939477949; -0.000801053388; -0.004939640084; )) (17,( -0.003939477949; -0.000801053388; 0.004939640084; )) (18,( 0.0004604114164; -0.007381396687; 5.563481444e-16; )) (19,( -0.0004644198364; 0.007421848103; 1.164012611e-15; )) 
-4	(0,( 0.002761649881; 0.008963300455; 1.882288159e-13; )) (1,( 0.00566129554; -0.01457921227; 2.246262933e-13; )) (2,( 0.004044189232; 0.0005648221482; -0.00477238963; )) (3,( 0.004044189232; 0.0005648221482; 0.00477238963; )) (4,( -0.000508852045; 0.001341782147; -0.005318030466; )) (5,( -0.000508852045; 0.001341782147; 0.005318030466; )) (6,( 0.0006032883797; 0.02228562875; 3.132223466e-13; )) (7,( -0.0006029069727; -0.02163820334; 2.536854044e-13; )) (8,( 9.510336855e-05; -0.001516974605; -0.00459820955; )) (9,( 9.510336855e-05; -0.001516974605; 0.00459820955; )) (10,( -9.475987959e-05; 0.001193654829; -0.00482547325; )) (11,( -9.47598796e-05; 0.001193654829; 0.00482547325; )) (12,( -0.005653616302; 0.01523606376; 4.277748774e-14; )) (13,( -0.002762267011; -0.008362045675; 1.120227348e-13; )) (14,( 0.0005075073489; -0.001665233818; -0.005090695573; )) (15,( 0.0005075073489; -0.001665233818; 0.005090695573; )) (16,( -0.004044874826; -0.0008906733761; -0.005003026196; )) (17,( -0.004044874826; -0.000890673376; 0.005003026196; )) (18,( 0.0007106100976; -0.007540542159; 1.263514228e-15; )) (19,( -0.0007146800187; 0.007580747033; 2.356753262e-15; )) 
-5	(0,( 0.002967885162; 0.009170216132; 2.133272631e-13; )) (1,( 0.005687378701; -0.01481644091; 2.915914885e-13; )) (2,( 0.004047649024; 0.0005489393537; -0.004750190717; )) (3,( 0.004047649024; 0.0005489393537; 0.004750190717; )) (4,( -0.0004858745452; 0.001370932743; -0.005291490759; )) (5,( -0.0004858745452; 0.001370932743; 0.005291490759; )) (6,( 0.0004236689621; 0.02244898288; 2.188757909e-13; )) (7,( -0.000423393777; -0.02180158494; 3.806725325e-13; )) (8,( 0.0001144909012; -0.001551887811; -0.004586728127; )) (9,( 0.0001144909012; -0.001551887811; 0.004586728127; )) (10,( -0.0001142073409; 0.001228481579; -0.004813974064; )) (11,( -0.0001142073409; 0.001228481579; 0.004813974064; )) (12,( -0.005679657461; 0.01547317949; 5.166595483e-13; )) (13,( -0.002968438198; -0.008569251953; 1.355859912e-13; )) (14,( 0.00048461105; -0.001694465876; -0.005064166555; )) (15,( 0.00048461105; -0.001694465876; 0.005064166555; )) (16,( -0.004048355993; -0.000874753777; -0.004980795222; )) (17,( -0.004048355993; -0.000874753777; 0.004980795222; )) (18,( 0.0008166456367; -0.007595451653; 1.581395743e-16; )) (19,( -0.0008206026807; 0.007635757479; 4.967201527e-16; )) 
-6	(0,( 0.003050651781; 0.009275791511; 2.243129227e-13; )) (1,( 0.00566720923; -0.01488050177; 2.568921964e-13; )) (2,( 0.004035101379; 0.0005478391821; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391821; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.000442889084; 0.02245313162; 3.359502275e-13; )) (7,( -0.0004426334769; -0.02180575414; 2.602605474e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472586; 0.01553728795; 2.458988052e-13; )) (13,( -0.003051145005; -0.008674918431; 2.392840602e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.612046405e-16; )) (19,( -0.0008661379058; 0.007647813472; -2.258881468e-16; )) 
+1	(0,( -0.001253193876; 0.000908351861; 5.118661892e-14; )) (1,( 1.312760664e-13; -0.001253224714; 5.091009892e-14; )) (2,( -4.952781075e-05; 0.003174024708; -0.004536244024; )) (3,( -4.952781075e-05; 0.003174024708; 0.004536244024; )) (4,( 3.349371561e-15; -0.003532988044; -0.004765482974; )) (5,( 3.19411381e-15; -0.003532988044; 0.004765482974; )) (6,( -2.684139434e-05; 0.00177924964; 4.781869776e-14; )) (7,( 2.684252433e-05; -0.001215264211; 4.961159584e-14; )) (8,( 1.209488669e-05; 0.003196812209; -0.004531248105; )) (9,( 1.209488669e-05; 0.003196812209; 0.004531248105; )) (10,( -1.208274471e-05; -0.003524660559; -0.004766209982; )) (11,( -1.208274471e-05; -0.003524660559; 0.004766209982; )) (12,( -1.31154002e-11; 0.001817214834; 4.667443792e-14; )) (13,( 0.001253492652; -0.0003443227773; 4.656007055e-14; )) (14,( 7.168254163e-14; 0.003205144565; -0.004530521938; )) (15,( 7.190092705e-14; 0.003205144565; 0.004530521938; )) (16,( 4.942984024e-05; -0.003501925516; -0.004771203271; )) (17,( 4.942984024e-05; -0.003501925516; 0.004771203271; )) (18,( -0.004571994893; -0.003114637349; 6.538693242e-16; )) (19,( 0.004566668917; 0.003160555877; 7.145897978e-16; )) 
+2	(0,( -0.002693571145; 0.001869142906; 1.265377056e-13; )) (1,( -6.166909035e-05; -0.003097503954; 1.776587508e-13; )) (2,( 0.004636509756; 0.0003736013663; -0.00526058022; )) (3,( 0.004636509756; 0.0003736013663; 0.00526058022; )) (4,( 3.182410828e-06; 0.002072730264; -0.006204023959; )) (5,( 3.182410828e-06; 0.002072730264; 0.006204023959; )) (6,( -0.0003838567214; 0.003892039843; 1.509374627e-13; )) (7,( 0.0003839087267; -0.003233635445; 1.765234377e-13; )) (8,( -9.024815781e-06; -0.002384972626; -0.005980444245; )) (9,( -9.024815783e-06; -0.002384972626; 0.005980444245; )) (10,( 8.998041592e-06; 0.002060886972; -0.006206281439; )) (11,( 8.99804159e-06; 0.002060886972; 0.006206281439; )) (12,( 6.169446299e-05; 0.003755958699; 1.846425773e-13; )) (13,( 0.00270038514; -0.001257876502; 1.028446893e-13; )) (14,( -3.183518598e-06; -0.002396826805; -0.005978202464; )) (15,( -3.183518602e-06; -0.002396826805; 0.005978202464; )) (16,( -0.004638595479; -0.0006996333097; -0.005490972683; )) (17,( -0.004638595479; -0.0006996333097; 0.005490972683; )) (18,( -0.000615878352; -0.006920663425; 2.218462079e-16; )) (19,( 0.0006132074314; 0.006961456604; 6.171693088e-16; )) 
+3	(0,( 0.001761576677; 0.008478674083; 1.418287527e-13; )) (1,( 0.004359025603; -0.01380209244; 1.975626132e-13; )) (2,( 0.003940508552; 0.0004745790017; -0.004708841844; )) (3,( 0.003940508552; 0.0004745790017; 0.004708841844; )) (4,( -0.0006930999413; 0.001469374245; -0.005196376738; )) (5,( -0.0006930999413; 0.001469374245; 0.005196376738; )) (6,( -0.0004000249886; 0.02122490727; 2.243177512e-13; )) (7,( 0.0004000978128; -0.02057810428; 2.446799659e-13; )) (8,( -8.048736838e-06; -0.001680857701; -0.004418628018; )) (9,( -8.048736833e-06; -0.001680857701; 0.004418628018; )) (10,( 8.02859438e-06; 0.00135779515; -0.004645858938; )) (11,( 8.028594377e-06; 0.00135779515; 0.004645858938; )) (12,( -0.004351294415; 0.01445874815; 1.604387686e-13; )) (13,( -0.001762499978; -0.007877191217; 1.572055865e-13; )) (14,( 0.0006920655311; -0.001792678951; -0.004969170912; )) (15,( 0.0006920655311; -0.001792678951; 0.004969170912; )) (16,( -0.003941558755; -0.0008003882861; -0.004939252754; )) (17,( -0.003941558755; -0.0008003882861; 0.004939252754; )) (18,( 0.0004564624728; -0.007379136542; -1.806046991e-16; )) (19,( -0.0004604727569; 0.007419587187; 7.390496276e-16; )) 
+4	(0,( 0.002759370293; 0.008959116089; 1.805210702e-13; )) (1,( 0.005658852963; -0.01457363163; 2.406385896e-13; )) (2,( 0.004044124132; 0.0005651428486; -0.004772776541; )) (3,( 0.004044124132; 0.0005651428486; 0.004772776541; )) (4,( -0.0005090430799; 0.001341374519; -0.005318555184; )) (5,( -0.0005090430799; 0.001341374519; 0.005318555184; )) (6,( 0.0006031357446; 0.02228498884; 4.064223286e-13; )) (7,( -0.0006027476693; -0.02163756191; 3.977740714e-13; )) (8,( 9.497832773e-05; -0.001516912113; -0.0045981654; )) (9,( 9.497832774e-05; -0.001516912113; 0.004598165399; )) (10,( -9.463536872e-05; 0.001193592743; -0.004825428594; )) (11,( -9.463536871e-05; 0.001193592743; 0.004825428594; )) (12,( -0.005651180255; 0.01523048512; 3.875693382e-13; )) (13,( -0.002759987525; -0.00835785988; 1.034687665e-13; )) (14,( 0.0005076975468; -0.001664827716; -0.005091219521; )) (15,( 0.0005076975468; -0.001664827716; 0.005091219521; )) (16,( -0.004044808371; -0.0008909953619; -0.005003413735; )) (17,( -0.004044808371; -0.0008909953619; 0.005003413735; )) (18,( 0.0007088135952; -0.00753986961; -4.532144371e-16; )) (19,( -0.000712883142; 0.007580073973; -8.868641518e-16; )) 
+5	(0,( 0.002966525044; 0.009168623245; 2.043609278e-13; )) (1,( 0.005687361622; -0.01481542637; 2.766295683e-13; )) (2,( 0.004047808089; 0.0005490644577; -0.004750298234; )) (3,( 0.004047808089; 0.0005490644578; 0.004750298234; )) (4,( -0.0004859464888; 0.001370908873; -0.005291514735; )) (5,( -0.0004859464888; 0.001370908873; 0.005291514735; )) (6,( 0.0004234537942; 0.02244852099; 2.683670062e-13; )) (7,( -0.0004231796394; -0.02180112272; 3.151301561e-13; )) (8,( 0.0001144750841; -0.001551837657; -0.004586768204; )) (9,( 0.0001144750841; -0.001551837657; 0.004586768204; )) (10,( -0.0001141914289; 0.001228431428; -0.004814014201; )) (11,( -0.0001141914289; 0.001228431428; 0.004814014201; )) (12,( -0.005679638667; 0.01547216485; 1.770684868e-13; )) (13,( -0.002967079816; -0.008567658703; 1.945860963e-13; )) (14,( 0.000484682799; -0.001694442059; -0.005064190567; )) (15,( 0.000484682799; -0.001694442059; 0.005064190567; )) (16,( -0.004048514343; -0.000874879363; -0.004980902919; )) (17,( -0.004048514343; -0.000874879363; 0.004980902919; )) (18,( 0.0008158198275; -0.007595186613; 1.393101859e-15; )) (19,( -0.0008197770863; 0.007635492256; 1.228587971e-15; )) 
+6	(0,( 0.003050651781; 0.009275791511; 2.0864002e-13; )) (1,( 0.00566720923; -0.01488050177; 2.855384056e-13; )) (2,( 0.004035101379; 0.0005478391822; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391822; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.0004428890839; 0.02245313162; 3.106339765e-13; )) (7,( -0.0004426334768; -0.02180575414; 2.939382775e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472587; 0.01553728795; 2.563046903e-13; )) (13,( -0.003051145005; -0.008674918432; 2.636974943e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.915884558e-15; )) (19,( -0.0008661379057; 0.007647813472; 1.192194085e-15; )) 
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,22 +1,22 @@
 index	level	keyset	energy_total_value	energy_nuclear_repulsion_value	energy_electron_coulomb_value	energy_electron_exchange_value	energy_correlation_value	energy_overlap_value	energy_kinetic_value	energy_hcore_value	energy_total_contribution	energy_nuclear_repulsion_contribution	energy_electron_coulomb_contribution	energy_electron_exchange_contribution	energy_correlation_contribution	energy_overlap_contribution	energy_kinetic_contribution	energy_hcore_contribution
-0	1	{0}	-40.18038993	13.43691297	32.61702034	-6.564735648	0	5	40.20993604	-119.8795236	-40.18038993	13.43691297	32.61702034	-6.564735648	0	5	40.20993604	-119.8795236
-1	1	{1}	-40.18037566	13.43284734	32.61287197	-6.564210629	0	5	40.20807435	-119.8699587	-40.18037566	13.43284734	32.61287197	-6.564210629	0	5	40.20807435	-119.8699587
-2	1	{6}	-40.18038816	13.43640541	32.61650248	-6.564670102	0	5	40.20970359	-119.8783295	-40.18038816	13.43640541	32.61650248	-6.564670102	0	5	40.20970359	-119.8783295
-3	1	{7}	-40.18037566	13.43284739	32.61287198	-6.564210625	0	5	40.20807436	-119.8699588	-40.18037566	13.43284739	32.61287198	-6.564210625	0	5	40.20807436	-119.8699588
-4	1	{12}	-40.1803882	13.43640539	32.61650249	-6.564670114	0	5	40.2097036	-119.8783296	-40.1803882	13.43640539	32.61650249	-6.564670114	0	5	40.2097036	-119.8783296
-5	1	{13}	-40.18037741	13.4333549	32.61338975	-6.564276169	0	5	40.20830681	-119.8711527	-40.18037741	13.4333549	32.61338975	-6.564276169	0	5	40.20830681	-119.8711527
-6	2	{0,1}	-79.19642678	42.35948136	80.10518334	-12.46958252	0	9	79.30588659	-268.4973955	1.164338809	15.48972104	14.87529104	0.6593637551	0	-1	-1.112123801	-28.74791322
-7	2	{1,6}	-79.19642785	42.35875999	80.10443682	-12.46951436	0	9	79.30563755	-268.4957479	1.16433598	15.48950723	14.87506237	0.6593663752	0	-1	-1.112140392	-28.74745961
-8	2	{6,7}	-79.19643465	42.34889743	80.09464967	-12.46914677	0	9	79.30410062	-268.4749356	1.164329166	15.47964462	14.8652752	0.6597339595	0	-1	-1.113677327	-28.72664729
-9	2	{7,12}	-79.19642787	42.35876	80.10443681	-12.46951436	0	9	79.30563757	-268.4957479	1.164335984	15.48950723	14.87506234	0.6593663753	0	-1	-1.112140388	-28.74745958
-10	2	{12,13}	-79.1964268	42.35948134	80.10518329	-12.46958253	0	9	79.30588661	-268.4973955	1.164338811	15.48972106	14.87529105	0.6593637551	0	-1	-1.112123801	-28.74791325
-11	3	{0,1,6}	-118.2143337	83.02424587	139.3349982	-18.37392136	0	13	118.4061881	-440.6058446	-0.00185473094	11.73885186	11.73825005	0.000964883186	0	4.440892099e-14	0.002738355094	-23.48265988
-12	3	{1,6,7}	-118.2143329	83.00532869	139.3159874	-18.3730179	0	13	118.4027407	-440.5653718	-0.001858588768	11.73407669	11.73340335	0.0009731205297	0	-2.664535259e-15	0.002706131245	-23.47301788
-13	3	{6,7,12}	-118.2143443	83.00921025	139.3199987	-18.37347761	0	13	118.4043588	-440.5744344	-0.001857447363	11.73440021	11.73378416	0.0009728981724	0	3.730349363e-14	0.002694994925	-23.4737097
-14	3	{7,12,13}	-118.2143223	83.02036394	139.3309866	-18.37346168	0	13	118.4045701	-440.5967813	-0.001855863659	11.73852798	11.73786894	0.0009650996739	0	3.019806627e-14	0.002749521626	-23.48196741
-15	4	{0,1,6,7}	-157.2317294	131.5769343	206.4667833	-24.27836282	0	17	157.5063969	-628.5034811	0.0005093680056	7.906119722	7.920234521	-0.0009379134801	0	-1.154631946e-14	0.003105580804	-15.82801254
-16	4	{1,6,7,12}	-157.2317328	131.5720127	206.4618851	-24.27828635	0	17	157.5061042	-628.4934484	0.0005098108832	7.90637118	7.92054877	-0.0009376090888	0	-7.105427358e-14	0.003105269555	-15.8285778
-17	4	{6,7,12,13}	-157.2317294	131.5769339	206.466783	-24.27836283	0	17	157.5063969	-628.5034804	0.0005093666459	7.906119734	7.92023458	-0.0009379106704	0	-5.684341886e-14	0.003105571757	-15.82801261
-18	5	{0,1,6,7,12}	-196.249041	186.4739652	279.9482597	-30.18381183	0	21	196.6107057	-829.0981598	8.824046128e-05	6.330346864	6.335578619	-0.0001805574638	0	7.371880884e-14	0.0009453704492	-12.66660206
-19	5	{1,6,7,12,13}	-196.2490297	186.4700285	279.9441482	-30.18335192	0	21	196.6090866	-829.0889411	8.813837205e-05	6.330292143	6.33547872	-0.0001803421307	0	3.375077995e-14	0.0009443591979	-12.66644674
-20	6	{0,1,6,7,12,13}	-235.2663343	246.4308225	358.49334	-36.08884479	0	25	235.713895	-1039.815547	3.68005297e-06	5.058841552	5.062817253	3.261022049e-05	0	-1.421085472e-14	0.0002068198188	-10.12189456
+0	1	{0}	-40.18036147	13.42971622	32.60967232	-6.563806026	0	5	40.20664348	-119.8625875	-40.18036147	13.42971622	32.60967232	-6.563806026	0	5	40.20664348	-119.8625875
+1	1	{1}	-40.18031854	13.41845579	32.59818007	-6.562351265	0	5	40.2014886	-119.8360917	-40.18031854	13.41845579	32.59818007	-6.562351265	0	5	40.2014886	-119.8360917
+2	1	{6}	-40.1803312	13.42201289	32.60180853	-6.562810804	0	5	40.20311818	-119.84446	-40.1803312	13.42201289	32.60180853	-6.562810804	0	5	40.20311818	-119.84446
+3	1	{7}	-40.1803185	13.41845588	32.59818016	-6.562351255	0	5	40.20148857	-119.8360919	-40.1803185	13.41845588	32.59818016	-6.562351255	0	5	40.20148857	-119.8360919
+4	1	{12}	-40.18033128	13.42201282	32.60180845	-6.562810823	0	5	40.20311822	-119.8444599	-40.18033128	13.42201282	32.60180845	-6.562810823	0	5	40.20311822	-119.8444599
+5	1	{13}	-40.18034886	13.42615865	32.6060428	-6.563346511	0	5	40.20501406	-119.8542179	-40.18034886	13.42615865	32.6060428	-6.563346511	0	5	40.20501406	-119.8542179
+6	2	{0,1}	-79.19640279	42.35109692	80.09647473	-12.46864839	0	9	79.30258465	-268.4779107	1.164277229	15.5029249	14.88862235	0.6575089061	0	-1	-1.105547428	-28.7792315
+7	2	{1,6}	-79.19637998	42.34199091	80.08701909	-12.4676461	0	9	79.29903377	-268.4567776	1.164269756	15.50152222	14.88703049	0.6575159644	0	-1	-1.105573013	-28.7762259
+8	2	{6,7}	-79.19638664	42.33213074	80.07723522	-12.46727851	0	9	79.29749686	-268.435971	1.164263056	15.49166196	14.87724653	0.6578835487	0	-1	-1.107109895	-28.75541909
+9	2	{7,12}	-79.19638001	42.34199092	80.08701908	-12.46764611	0	9	79.29903379	-268.4567777	1.16426976	15.50152222	14.88703047	0.657515964	0	-1	-1.105573005	-28.77622588
+10	2	{12,13}	-79.1964029	42.35109657	80.0964739	-12.46864842	0	9	79.30258479	-268.4779097	1.164277234	15.50292509	14.88862265	0.6575089113	0	-1	-1.10554749	-28.77923193
+11	3	{0,1,6}	-118.2143125	83.0151873	139.3254527	-18.37298898	0	13	118.402889	-440.5848526	-0.001848311344	11.74055527	11.74013899	0.0009542407037	0	2.664535259e-14	0.002759202017	-23.48625601
+12	3	{1,6,7}	-118.2142903	82.98721442	139.2969018	-18.37115307	0	13	118.3961422	-440.5233956	-0.001854899024	11.73510567	11.73445601	0.0009607423546	0	6.128431096e-14	0.002729742771	-23.47510706
+13	3	{6,7,12}	-118.2143019	82.99109529	139.3009114	-18.37161285	0	13	118.3977606	-440.5324564	-0.001853739315	11.73542951	11.7348373	0.0009605172578	0	4.796163466e-14	0.002718553693	-23.47579963
+14	3	{7,12,13}	-118.2143011	83.01130572	139.3214419	-18.37252926	0	13	118.4012708	-440.5757902	-0.001849456695	11.74023105	11.73975734	0.000954453969	0	6.572520306e-14	0.002770452113	-23.48556275
+15	4	{0,1,6,7}	-157.2317086	131.5675554	206.4568128	-24.27743065	0	17	157.5030928	-628.481739	0.0005143010216	7.907144634	7.921477377	-0.0009347001864	0	2.042810365e-14	0.003095372748	-15.83026838
+16	4	{1,6,7,12}	-157.2316913	131.5532525	206.4419407	-24.27642206	0	17	157.4994962	-628.4499587	0.0005142317274	7.907073501	7.92136274	-0.0009346468824	0	-4.796163466e-14	0.003090212616	-15.83007757
+17	4	{6,7,12,13}	-157.2317087	131.5675548	206.4568117	-24.27743069	0	17	157.503093	-628.4817375	0.0005143005135	7.907144667	7.921477476	-0.0009346968042	0	1.065814104e-14	0.003095358298	-15.8302685
+18	5	{0,1,6,7,12}	-196.2490206	186.4643515	279.9379705	-30.18287957	0	21	196.607401	-829.0758639	8.901068766e-05	6.330757958	6.336118709	-0.0001799387414	0	1.305622277e-13	0.0009541740439	-12.66756189
+19	5	{1,6,7,12,13}	-196.2490092	186.4604151	279.9338598	-30.18241962	0	21	196.6057817	-829.0666463	8.890757371e-05	6.330703195	6.33601879	-0.0001797253492	0	-5.151434834e-14	0.0009531767263	-12.66740653
+20	6	{0,1,6,7,12,13}	-235.2663343	246.4308225	358.49334	-36.08884479	0	25	235.713895	-1039.815547	4.170108639e-06	5.059308401	5.06345045	3.235593111e-05	0	-2.273736754e-13	0.0002084840832	-10.12299552
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	electron_longrange	electron_shortrange	mixed_longrange	mixed_shortrange	nuclei_longrange	nuclei_shortrange	total_longrange	total_shortrange
-1	212.671318	118.1516779	-152.0727576	-129.3670455	91.37384208	71.17947195	-0.1003552059	-69.40294126
-2	43.48108774	164.7172068	-42.83092933	-180.0753376	42.23805004	120.315264	0.05727911151	-75.11820443
-3	15.48947992	192.179765	-14.95016983	-207.9378282	14.34846394	148.2048501	-0.06239581142	-75.49104123
-4	5.048412645	202.056709	-4.713682227	-217.7146657	4.413711832	158.1396022	0.03476002223	-75.23302026
-5	1.243649324	205.8559821	-1.036332297	-221.4570609	0.7425886572	161.8107254	-0.08642661234	-75.24741427
-6	-2.842170943e-14	206.7820896	0	-222.2653982	-2.131628207e-14	162.553314	-4.97379915e-14	-75.19539279
+1	212.6423208	118.0827568	-152.099616	-129.30559	96.68999075	96.17800385	5.133079633	-44.35041931
+2	43.48751003	164.7089239	-42.83842276	-180.0656694	42.58102292	150.2869717	0.3916874354	-45.13544336
+3	15.48834707	192.1758253	-14.94986558	-207.9356036	14.20198655	178.666008	-0.2093975515	-45.02937384
+4	5.044995237	202.05795	-4.71250897	-217.7145164	4.360508749	188.5074858	-0.0195139539	-44.86359707
+5	1.242047481	205.8556865	-1.035213661	-221.4572399	0.726227674	192.1417669	-0.102152168	-44.91702634
+6	2.842170943e-14	206.7820896	-1.136868377e-13	-222.2653982	9.947598301e-14	192.8679946	-9.947598301e-14	-44.88071222
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -0,0 +1,7 @@
+level	forces_longrange	forces_shortrange
+1	(0,( 0.5614174323; -0.2692231396; 0.3473522533; )) (1,( 0.08752138382; 0.6679427569; 0.4819158064; )) (2,( 0.2043779573; -0.2087897854; 0.3050988352; )) (3,( 0.3587271541; -0.4326335786; -0.2734468199; )) (4,( 0.1210674864; 0.3678547787; 0.3351062373; )) (5,( 0.1198832544; 0.7212171991; -0.2882478016; )) (6,( 0.05962251693; -0.4689444264; 0.5266132312; )) (7,( -0.1939654077; 0.6931347266; 0.4899836352; )) (8,( 0.01855267186; -0.3609229635; 0.4789247577; )) (9,( 0.06211558253; -0.6981768195; -0.4472823042; )) (10,( -0.09482203743; 0.388887456; 0.3570850553; )) (11,( -0.08505780726; 0.7600718657; -0.3281764573; )) (12,( -0.2592598232; -0.4165680148; 0.4818672409; )) (13,( -0.639879225; 0.3435075589; 0.2203805829; )) (14,( -0.1515458889; -0.3201073193; 0.4332792609; )) (15,( -0.1538480598; -0.6310015093; -0.4154115591; )) (16,( -0.2430631049; 0.2132886912; 0.1841867155; )) (17,( -0.312278893; 0.3811715068; -0.1798444817; )) (18,( 0.4797160892; 0.1161143962; 0.09642446474; )) (19,( -0.4005038875; -0.05622037959; 0.07824143891; )) 	(0,( 0.826114029; -0.599832254; 0.8011776247; )) (1,( 0.2478411222; 0.6758184175; 0.6492248354; )) (2,( 0.4116646324; 0.2790414573; -0.1860856272; )) (3,( 0.5289310374; -0.3566076334; 0.1602709573; )) (4,( 0.4963660156; -0.3002371903; -0.3047482301; )) (5,( 0.3228054085; 0.3556405121; 0.1640645918; )) (6,( 0.3230965201; -0.8013339272; 0.9807552128; )) (7,( -0.03431665862; 0.7032175663; 0.6586118926; )) (8,( 0.2249068764; 0.1257983374; -0.01221794537; )) (9,( 0.2320112524; -0.622692799; -0.01296172664; )) (10,( 0.2792779181; -0.2781308924; -0.2823875375; )) (11,( 0.1173782674; 0.3955879066; 0.1248404457; )) (12,( 0.003571087669; -0.7495135354; 0.9363195007; )) (13,( -0.4823360672; 0.3579793952; 0.3921088264; )) (14,( 0.05428428091; 0.1661256302; -0.0578071501; )) (15,( 0.0156507883; -0.5558333463; 0.0192225758; )) (16,( 0.1283789972; -0.4515070768; -0.4544970311; )) (17,( -0.1109316017; 0.01937227316; 0.2746528644; )) (18,( 0.06137792366; -0.1438255746; 0.4315820939; )) (19,( 0.0475283063; 0.2931850704; 0.2885236481; )) 
+2	(0,( -0.001824506765; -0.05556623828; 0.02548623301; )) (1,( -0.02389512205; -0.02399558546; -0.00979721797; )) (2,( -0.03412915184; -0.02926794047; 0.01001647695; )) (3,( -0.02414353054; -0.04706099445; -0.008033185029; )) (4,( 0.00502851212; -0.02557631758; -0.01696298854; )) (5,( -0.01075931656; -0.02636140948; 0.009374285289; )) (6,( -0.04212309293; -0.1093125467; 0.04081795595; )) (7,( -0.03853263438; -0.0872079719; -0.04075202456; )) (8,( -0.03676012217; -0.05779201139; 0.02465898019; )) (9,( -0.02275112779; -0.09204568754; -0.03084527738; )) (10,( -0.08478963839; -0.06203270594; -0.03065728476; )) (11,( -0.04677513896; -0.06733319815; -0.003278745932; )) (12,( -0.03385527509; -0.06630742151; 0.00992633368; )) (13,( -0.007954638772; -0.07118850864; -0.02892357379; )) (14,( -0.002063129132; -0.0406160922; 0.009953999563; )) (15,( 0.006673096129; -0.05335339632; -0.02238733411; )) (16,( -0.08878969736; -0.04503464133; -0.01106502083; )) (17,( -0.03288504802; -0.04588958157; -0.01912569534; )) (18,( 0.01867875836; -0.008022094854; 0.008400986411; )) (19,( 0.008194273721; -0.01419757696; -0.009873077088; )) 	(0,( 0.1772457803; -0.2778673315; 0.4683816372; )) (1,( 0.1701578757; -0.1570909195; 0.2523058416; )) (2,( 0.1465533227; 0.5342830281; -0.520551273; )) (3,( 0.1374721971; 0.1046714755; 0.4693482644; )) (4,( 0.5059489929; -0.7704716552; -0.5761875948; )) (5,( 0.277205755; -0.3511816509; 0.3386846272; )) (6,( 0.1540139083; -0.3157533909; 0.4541299962; )) (7,( 0.1552859044; -0.2178814215; 0.222780919; )) (8,( 0.1572813001; 0.5241056736; -0.5481984757; )) (9,( 0.1346332929; 0.1028436391; 0.4908299139; )) (10,( 0.4148610535; -0.8057375435; -0.5892181152; )) (11,( 0.2408990774; -0.3911139749; 0.3265761369; )) (12,( 0.1621568458; -0.2730762331; 0.4250250071; )) (13,( 0.2363410528; -0.08820752685; 0.1887893103; )) (14,( 0.1917153774; 0.5409685296; -0.561641004; )) (15,( 0.1641942709; 0.1402891313; 0.4986137259; )) (16,( 0.4038614013; -0.7185162037; -0.6006550175; )) (17,( 0.2467806381; -0.3597514286; 0.354204194; )) (18,( -0.5041512227; -0.2932994455; 0.3244995828; )) (19,( 0.4006096252; 0.2625766719; 0.2289109282; )) 
+3	(0,( -0.007067046078; -0.003120717031; 0.0007710685549; )) (1,( 0.006908524273; 0.01084578236; 0.00711398841; )) (2,( -0.008349055111; -0.001102917042; -0.000842643778; )) (3,( -0.008248357186; -0.002035931857; -0.001424174507; )) (4,( -0.000873246416; 0.003788815182; 0.004928423513; )) (5,( 0.0006480551053; 0.009311123235; -0.005443833472; )) (6,( -0.01037680456; -0.0005460383279; -0.0002195596415; )) (7,( -0.05035159818; 0.02875129034; 0.01022270033; )) (8,( -0.007660976941; 0.001302293341; -0.002237946252; )) (9,( -0.008390220848; 0.0009949841302; 0.0002752268888; )) (10,( -0.02299790926; 0.02042716984; 0.01446239847; )) (11,( -0.02372442008; 0.02772769896; -0.01788868764; )) (12,( 0.003599391171; 0.00782122803; -0.007703503069; )) (13,( -0.04713089043; 0.02727986907; 0.008288319768; )) (14,( -0.005671293793; 0.001912212421; -0.005575866854; )) (15,( 2.658164556e-06; 0.006079711408; 0.001496285851; )) (16,( -0.02197606258; 0.01874651794; 0.01211639379; )) (17,( -0.0220973418; 0.0254705998; -0.01757998382; )) (18,( -0.002462386406; -0.001121383874; -0.0007219148383; )) (19,( -0.03212156019; -0.002846708499; 0.003142213982; )) 	(0,( 0.1552941505; -0.2457957558; 0.4574398757; )) (1,( 0.1682195666; -0.106018111; 0.2507497767; )) (2,( 0.1527572226; 0.5538187141; -0.5229997785; )) (3,( 0.1341444901; 0.1286620827; 0.4674848746; )) (4,( 0.4768964012; -0.7422491468; -0.5948730188; )) (5,( 0.2613984511; -0.3342066873; 0.3731651464; )) (6,( 0.2004928695; -0.2676173211; 0.4589805275; )) (7,( 0.09802152281; -0.1252186162; 0.2277917504; )) (8,( 0.1899270081; 0.5504686909; -0.5260017035; )) (9,( 0.1647652501; 0.116575223; 0.4548719768; )) (10,( 0.3755531722; -0.7569658116; -0.6140879801; )) (11,( 0.2102470207; -0.3536944663; 0.3771872732; )) (12,( 0.2308606643; -0.2396029752; 0.4395734243; )) (13,( 0.1840146771; -0.02963653478; 0.1982751203; )) (14,( 0.2112588765; 0.5590780123; -0.5363885791; )) (15,( 0.1924418251; 0.1411479234; 0.4637886806; )) (16,( 0.3928137598; -0.6875288397; -0.6071486642; )) (17,( 0.2308176634; -0.32777651; 0.3719148496; )) (18,( -0.5300703375; -0.2760958353; 0.3276945715; )) (19,( 0.3923060773; 0.2863402961; 0.2273035784; )) 
+4	(0,( 0.01196715941; -0.01718556227; 0.009005131193; )) (1,( -0.01546456954; -0.008119294198; -0.00375959271; )) (2,( -0.0008583745075; -0.01235105662; 0.008734739801; )) (3,( 0.002032091924; -0.01801201697; -0.009537551688; )) (4,( -0.008668331883; -0.006836135843; -0.00525100511; )) (5,( -0.01033864262; -0.008588998267; 0.003707628022; )) (6,( 3.053113318e-15; -4.996003611e-16; 0; )) (7,( -2.775557562e-17; -5.828670879e-16; -7.21644966e-16; )) (8,( 3.080868893e-15; 6.661338148e-16; -9.992007222e-16; )) (9,( 5.551115123e-17; -1.693090113e-15; -8.881784197e-16; )) (10,( -1.665334537e-16; 5.551115123e-16; 3.330669074e-16; )) (11,( 1.665334537e-16; -1.110223025e-16; -2.220446049e-16; )) (12,( -0.04419980828; -0.02501687152; 0.007712899852; )) (13,( 0.009018669842; -0.02024516487; -0.007280812721; )) (14,( -0.0197927372; -0.02080173257; 0.01361654405; )) (15,( -0.02266825211; -0.02523564763; -0.01656744049; )) (16,( -0.007014733077; -0.01232230777; -0.004862265784; )) (17,( -0.002541430919; -0.01590375408; 0.00156059125; )) (18,( 0.01680448279; -0.0001153501607; 0.002551582631; )) (19,( 0.008255937161; -0.002891144068; -0.003237301254; )) 	(0,( 0.1532108941; -0.2521543467; 0.4579321549; )) (1,( 0.1584696973; -0.133301174; 0.2442961793; )) (2,( 0.1466676134; 0.5512057941; -0.52634535; )) (3,( 0.1298171705; 0.1264438417; 0.472174972; )) (4,( 0.4821984973; -0.7581577939; -0.596299504; )) (5,( 0.2616788668; -0.3522570394; 0.3705185008; )) (6,( 0.191633246; -0.2682926029; 0.4448596108; )) (7,( 0.1333972402; -0.1681568734; 0.2206651888; )) (8,( 0.1829256416; 0.5523360146; -0.5440510881; )) (9,( 0.1581934894; 0.1296990872; 0.4760997547; )) (10,( 0.3999839692; -0.7799436985; -0.6093541271; )) (11,( 0.2323940231; -0.3765997193; 0.3626506304; )) (12,( 0.2112602943; -0.2547260293; 0.4278764659; )) (13,( 0.2394696528; -0.07138930937; 0.1935423967; )) (14,( 0.2066590381; 0.5504213281; -0.5525479928; )) (15,( 0.185144053; 0.1443842518; 0.4844755014; )) (16,( 0.4209771758; -0.7060964332; -0.5931493925; )) (17,( 0.2579442029; -0.3423733625; 0.3433578448; )) (18,( -0.5283870468; -0.2833936981; 0.3253562784; )) (19,( 0.3846386038; 0.2587061967; 0.2332218684; )) 
+5	(0,( -0.006702664403; 0.001802480799; -0.001547209845; )) (1,( 5.551115123e-17; 6.938893904e-17; 1.665334537e-16; )) (2,( -0.004538481846; 0.001770785117; -0.002235716095; )) (3,( -0.005169263039; 0.002561842046; 0.001598294701; )) (4,( -3.885780586e-16; -1.110223025e-16; 3.330669074e-16; )) (5,( 4.996003611e-16; 0; -6.106226635e-16; )) (6,( 3.302913498e-15; -5.551115123e-17; 4.440892099e-16; )) (7,( -8.326672685e-17; 0; -6.106226635e-16; )) (8,( 2.91433544e-15; 5.551115123e-16; 5.551115123e-16; )) (9,( 2.775557562e-17; -1.026956298e-15; -1.165734176e-15; )) (10,( -5.551115123e-17; 4.440892099e-16; 3.330669074e-16; )) (11,( -2.220446049e-16; -2.220446049e-16; -1.665334537e-16; )) (12,( -2.02615702e-15; 7.21644966e-16; 8.881784197e-16; )) (13,( -0.0380094886; 0.01868934342; 0.006399875189; )) (14,( -2.109423747e-15; 0; 1.554312234e-15; )) (15,( -1.915134717e-15; 1.110223025e-16; -1.110223025e-15; )) (16,( -0.01933022349; 0.01409706147; 0.009798603079; )) (17,( -0.02032509794; 0.01863986334; -0.01158560842; )) (18,( -0.005314432182; -0.0006295462482; -0.0006597053267; )) (19,( -0.02419665969; -0.001326709192; 0.002394377536; )) 	(0,( 0.1411523035; -0.2436572683; 0.455700583; )) (1,( 0.1505886648; -0.1242379571; 0.2428953439; )) (2,( 0.1450434147; 0.5564575776; -0.5260154511; )) (3,( 0.1247303484; 0.1318405323; 0.4700295429; )) (4,( 0.4729315694; -0.7544370864; -0.6032749107; )) (5,( 0.2555112432; -0.3518949502; 0.3822106702; )) (6,( 0.1997319069; -0.2588814393; 0.4426644689; )) (7,( 0.1482881187; -0.15726131; 0.2216947735; )) (8,( 0.1872317326; 0.5587492743; -0.5465562383; )) (9,( 0.1631436046; 0.1374892337; 0.479355904; )) (10,( 0.4048223414; -0.7733789705; -0.6104371426; )) (11,( 0.2385237878; -0.3702265291; 0.3657127777; )) (12,( 0.2367707503; -0.2541351669; 0.439817997; )) (13,( 0.199592507; -0.04159382159; 0.1990072364; )) (14,( 0.2201388919; 0.5494201989; -0.5360144701; )) (15,( 0.2002547735; 0.1322452082; 0.4629760556; )) (16,( 0.4034475151; -0.6910200576; -0.5964953674; )) (17,( 0.2401712352; -0.3269385166; 0.3531979843; )) (18,( -0.5370033242; -0.2759880235; 0.3279700304; )) (19,( 0.3803987327; 0.2719609207; 0.2314963897; )) 
+6	(0,( -1.221245327e-15; -3.330669074e-16; 3.330669074e-16; )) (1,( 5.551115123e-16; 2.775557562e-16; 3.330669074e-16; )) (2,( -1.665334537e-15; 1.110223025e-16; -2.220446049e-16; )) (3,( 1.193489751e-15; -6.383782392e-16; -3.885780586e-16; )) (4,( -2.220446049e-16; -3.330669074e-16; 7.771561172e-16; )) (5,( 6.106226635e-16; 0; -6.106226635e-16; )) (6,( 4.246603069e-15; 2.220446049e-16; 9.992007222e-16; )) (7,( -3.60822483e-16; -2.775557562e-17; -1.665334537e-16; )) (8,( 3.774758284e-15; 1.110223025e-15; 3.330669074e-16; )) (9,( 2.498001805e-16; -1.471045508e-15; -2.109423747e-15; )) (10,( -4.440892099e-16; 4.440892099e-16; 3.330669074e-16; )) (11,( 8.326672685e-17; 5.551115123e-17; 1.665334537e-16; )) (12,( -2.220446049e-15; 5.551115123e-17; 0; )) (13,( -3.330669074e-16; 6.661338148e-16; -1.110223025e-16; )) (14,( -2.414735079e-15; -6.661338148e-16; 5.551115123e-16; )) (15,( -1.637578961e-15; -5.551115123e-16; -4.440892099e-16; )) (16,( -5.551115123e-17; 2.220446049e-16; 0; )) (17,( 0; 2.775557562e-16; 0; )) (18,( -2.109423747e-15; -3.885780586e-16; 1.665334537e-16; )) (19,( -1.665334537e-16; 2.775557562e-16; -3.60822483e-16; )) 	(0,( 0.1371066636; -0.2405155492; 0.4525661078; )) (1,( 0.1511770861; -0.1282168979; 0.2410522997; )) (2,( 0.1416288884; 0.5597434679; -0.5312809713; )) (3,( 0.1218505715; 0.1376446307; 0.4765861134; )) (4,( 0.4713412336; -0.7583980081; -0.6076498677; )) (5,( 0.2549525638; -0.3577460761; 0.3882850614; )) (6,( 0.2025273881; -0.2550408426; 0.4399649034; )) (7,( 0.1565674521; -0.1610037832; 0.2199617344; )) (8,( 0.1894309292; 0.5622082382; -0.5511120866; )) (9,( 0.165357677; 0.1429241152; 0.484897572; )) (10,( 0.4113992976; -0.7763328394; -0.6133992138; )) (11,( 0.2453716251; -0.3750874558; 0.3699769081; )) (12,( 0.2503868338; -0.2569874665; 0.4378950227; )) (13,( 0.2249298151; -0.05289360868; 0.2002345749; )) (14,( 0.2275255303; 0.5472449214; -0.5377530887; )) (15,( 0.2082833103; 0.1318156359; 0.4650748531; )) (16,( 0.4230067748; -0.6939681761; -0.5853436362; )) (17,( 0.2566168812; -0.3250131242; 0.3338543284; )) (18,( -0.5434358414; -0.2806935381; 0.3252678722; )) (19,( 0.3677900891; 0.256582881; 0.2368972561; )) 
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,7 +1,7 @@
 level	times_total_walltime	times_total_cputime	times_gather_walltime	times_gather_cputime
-1	1.167790174	1.072069	0.2870519161	0.28402
-2	12.62667298	8.472531	2.097025633	1.5481
-3	54.72171807	34.350148	6.741970539	4.768301
-4	115.0651662	79.312958	15.90906644	10.484659
-5	201.0846794	141.096818	23.31279659	17.741112
-6	265.8467023	194.184136	29.82198358	24.245519
+1	0.9602878094	0.959141	0.2651398182	0.263622
+2	7.395871639	7.387874	1.433394909	1.432532
+3	28.3257699	28.172404	4.151794672	4.151946
+4	64.51546359	64.29898	8.94709754	8.948507
+5	114.1473937	113.813134	13.35359049	13.358174
+6	148.7052479	148.397479	17.10671544	17.113817
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat	(revision d29b31ccb5142b32a4a59663f9d5e6d235af2061)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -1,6 +1,7 @@
-level	sampled_potential	both_sampled_potential	nuclei_long	electron_long
-2	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 329.4344137	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 1.460704944e-12	-59.76007364	-180.0753376
-3	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 384.35953	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.492202344e-14	-59.73297808	-207.9378282
-4	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 404.1134181	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.76428682e-13	-59.57506356	-217.7146657
-5	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 411.7119642	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.319840265e-13	-59.6463355	-221.4570609
-6	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 413.5641791	SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.673778726e-13	-59.71208416	-222.2653982
+level	nuclei_long	electron_long
+1	-33.12758611	-129.30559
+2	-29.77869778	-180.0656694
+3	-29.26959554	-207.9356036
+4	-29.2070306	-217.7145164
+5	-29.31547294	-221.4572399
+6	-29.39740359	-222.2653982
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -0,0 +1,7 @@
+level	forces
+1	(0,( 0.2646965967; -0.3306091144; 0.4538253715; )) (1,( 0.1603197384; 0.007875660561; 0.167309029; )) (2,( 0.2072866751; 0.4878312427; -0.4911844623; )) (3,( 0.1702038833; 0.07602594517; 0.4337177771; )) (4,( 0.3752985292; -0.668091969; -0.6398544674; )) (5,( 0.2029221541; -0.3655766871; 0.4523123934; )) (6,( 0.2634740032; -0.3323895008; 0.4541419816; )) (7,( 0.1596487491; 0.01008283969; 0.1686282574; )) (8,( 0.2063542045; 0.4867213009; -0.4911427031; )) (9,( 0.1698956699; 0.07548402052; 0.4343205776; )) (10,( 0.3740999556; -0.6670183484; -0.6394725928; )) (11,( 0.2024360747; -0.3644839591; 0.453016903; )) (12,( 0.2628309109; -0.3329455205; 0.4544522599; )) (13,( 0.1575431579; 0.01447183627; 0.1717282436; )) (14,( 0.2058301698; 0.4862329494; -0.491086411; )) (15,( 0.1694988481; 0.075168163; 0.4346341349; )) (16,( 0.3714421021; -0.664795768; -0.6386837466; )) (17,( 0.2013472913; -0.3617992337; 0.4544973462; )) (18,( -0.4183381656; -0.2599399708; 0.3351576291; )) (19,( 0.4480321938; 0.34940545; 0.2102822092; )) 
+2	(0,( 0.179070287; -0.2223010932; 0.4428954042; )) (1,( 0.1940529978; -0.133095334; 0.2621030595; )) (2,( 0.1806824745; 0.5635509686; -0.53056775; )) (3,( 0.1616157276; 0.15173247; 0.4773814494; )) (4,( 0.5009204808; -0.7448953377; -0.5592246062; )) (5,( 0.2879650715; -0.3248202414; 0.3293103419; )) (6,( 0.1961370013; -0.2064408442; 0.4133120402; )) (7,( 0.1938185387; -0.1306734496; 0.2635329436; )) (8,( 0.1940414223; 0.581897685; -0.5728574559; )) (9,( 0.1573844207; 0.1948893267; 0.5216751913; )) (10,( 0.4996506918; -0.7437048376; -0.5585608304; )) (11,( 0.2876742164; -0.3237807768; 0.3298548829; )) (12,( 0.1960121209; -0.2067688116; 0.4150986734; )) (13,( 0.2442956916; -0.01701901821; 0.2177128841; )) (14,( 0.1937785066; 0.5815846218; -0.5715950036; )) (15,( 0.1575211748; 0.1936425277; 0.52100106; )) (16,( 0.4926510986; -0.6734815624; -0.5895899967; )) (17,( 0.2796656861; -0.313861847; 0.3733298894; )) (18,( -0.522829981; -0.2852773506; 0.3160985964; )) (19,( 0.3924153515; 0.2767742488; 0.2387840053; )) 
+3	(0,( 0.1623611966; -0.2426750387; 0.4566688072; )) (1,( 0.1613110423; -0.1168638934; 0.2436357882; )) (2,( 0.1611062778; 0.5549216311; -0.5221571347; )) (3,( 0.1423928473; 0.1306980146; 0.4689090492; )) (4,( 0.4777696477; -0.746037962; -0.5998014423; )) (5,( 0.260750396; -0.3435178105; 0.3786089799; )) (6,( 0.2108696741; -0.2670712827; 0.4592000872; )) (7,( 0.148373121; -0.1539699065; 0.2175690501; )) (8,( 0.197587985; 0.5491663975; -0.5237637573; )) (9,( 0.1731554709; 0.1155802388; 0.4545967499; )) (10,( 0.3985510815; -0.7773929815; -0.6285503785; )) (11,( 0.2339714408; -0.3814221653; 0.3950759608; )) (12,( 0.2272612731; -0.2474242032; 0.4472769274; )) (13,( 0.2311455676; -0.05691640385; 0.1899868005; )) (14,( 0.2169301703; 0.5571657999; -0.5308127122; )) (15,( 0.192439167; 0.135068212; 0.4622923947; )) (16,( 0.4147898224; -0.7062753577; -0.619265058; )) (17,( 0.2529150052; -0.3532471098; 0.3894948334; )) (18,( -0.5276079511; -0.2749744515; 0.3284164863; )) (19,( 0.4244276375; 0.2891870046; 0.2241613644; )) 
+4	(0,( 0.1412437347; -0.2349687844; 0.4489270237; )) (1,( 0.1739342669; -0.1251818798; 0.248055772; )) (2,( 0.1475259879; 0.5635568507; -0.5350800898; )) (3,( 0.1277850786; 0.1444558586; 0.4817125237; )) (4,( 0.4908668292; -0.7513216581; -0.5910484989; )) (5,( 0.2720175094; -0.3436680412; 0.3668108728; )) (6,( 0.191633246; -0.2682926029; 0.4448596108; )) (7,( 0.1333972402; -0.1681568734; 0.2206651888; )) (8,( 0.1829256416; 0.5523360146; -0.5440510881; )) (9,( 0.1581934894; 0.1296990872; 0.4760997547; )) (10,( 0.3999839692; -0.7799436985; -0.6093541271; )) (11,( 0.2323940231; -0.3765997193; 0.3626506304; )) (12,( 0.2554601025; -0.2297091578; 0.4201635661; )) (13,( 0.2304509829; -0.0511441445; 0.2008232094; )) (14,( 0.2264517753; 0.5712230607; -0.5661645369; )) (15,( 0.2078123051; 0.1696198994; 0.5010429419; )) (16,( 0.4279919089; -0.6937741254; -0.5882871267; )) (17,( 0.2604856338; -0.3264696084; 0.3417972536; )) (18,( -0.5451915296; -0.2832783479; 0.3228046958; )) (19,( 0.3763826667; 0.2615973407; 0.2364591697; )) 
+5	(0,( 0.1478549679; -0.2454597491; 0.4572477928; )) (1,( 0.1505886648; -0.1242379571; 0.2428953439; )) (2,( 0.1495818965; 0.5546867925; -0.523779735; )) (3,( 0.1298996114; 0.1292786903; 0.4684312482; )) (4,( 0.4729315694; -0.7544370864; -0.6032749107; )) (5,( 0.2555112432; -0.3518949502; 0.3822106702; )) (6,( 0.1997319069; -0.2588814393; 0.4426644689; )) (7,( 0.1482881187; -0.15726131; 0.2216947735; )) (8,( 0.1872317326; 0.5587492743; -0.5465562383; )) (9,( 0.1631436046; 0.1374892337; 0.479355904; )) (10,( 0.4048223414; -0.7733789705; -0.6104371426; )) (11,( 0.2385237878; -0.3702265291; 0.3657127777; )) (12,( 0.2367707503; -0.2541351669; 0.439817997; )) (13,( 0.2376019956; -0.06028316501; 0.1926073612; )) (14,( 0.2201388919; 0.5494201989; -0.5360144701; )) (15,( 0.2002547735; 0.1322452082; 0.4629760556; )) (16,( 0.4227777386; -0.7051171191; -0.6062939704; )) (17,( 0.2604963332; -0.34557838; 0.3647835927; )) (18,( -0.531688892; -0.2753584772; 0.3286297357; )) (19,( 0.4045953924; 0.2732876299; 0.2291020122; )) 
+6	(0,( 0.1371066636; -0.2405155492; 0.4525661078; )) (1,( 0.1511770861; -0.1282168979; 0.2410522997; )) (2,( 0.1416288884; 0.5597434679; -0.5312809713; )) (3,( 0.1218505715; 0.1376446307; 0.4765861134; )) (4,( 0.4713412336; -0.7583980081; -0.6076498677; )) (5,( 0.2549525638; -0.3577460761; 0.3882850614; )) (6,( 0.2025273881; -0.2550408426; 0.4399649034; )) (7,( 0.1565674521; -0.1610037832; 0.2199617344; )) (8,( 0.1894309292; 0.5622082382; -0.5511120866; )) (9,( 0.165357677; 0.1429241152; 0.484897572; )) (10,( 0.4113992976; -0.7763328394; -0.6133992138; )) (11,( 0.2453716251; -0.3750874558; 0.3699769081; )) (12,( 0.2503868338; -0.2569874665; 0.4378950227; )) (13,( 0.2249298151; -0.05289360868; 0.2002345749; )) (14,( 0.2275255303; 0.5472449214; -0.5377530887; )) (15,( 0.2082833103; 0.1318156359; 0.4650748531; )) (16,( 0.4230067748; -0.6939681761; -0.5853436362; )) (17,( 0.2566168812; -0.3250131242; 0.3338543284; )) (18,( -0.5434358414; -0.2806935381; 0.3252678722; )) (19,( 0.3677900891; 0.256582881; 0.2368972561; )) 
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision cbd4099da1d7c6d1c7365e77187667a67c86b111)
@@ -0,0 +1,22 @@
+# ATOMDATA	Id	type	x=3	u=3	F=3
+# Box	20	0	0	0	20	0	0	0	20
+1	C	5.89	6.513	5.89	0	0	0	-0.00161434	-0.00490854	-1.10584e-13	
+2	C	7.139	5.63	5.89	0	0	0	-0.00299896	0.00787442	-1.51277e-13	
+3	H	5.89	7.142	5	0	0	0	-0.00213528	-0.000289904	0.00251064	
+4	H	5.89	7.142	6.78	0	0	0	-0.00213528	-0.000289904	-0.00251064	
+5	H	7.139	5	5	0	0	0	0.000254991	-0.000726836	0.00279816	
+6	H	7.139	5	6.78	0	0	0	0.000254991	-0.000726836	-0.00279816	
+7	C	8.388	6.513	5.89	0	0	0	-0.000234367	-0.0118817	-1.64909e-13	
+8	C	9.638	5.63	5.89	0	0	0	0.000234232	0.0115391	-1.55457e-13	
+9	H	8.388	7.142	5	0	0	0	-5.97387e-05	0.000821868	0.00242643	
+10	H	8.388	7.142	6.78	0	0	0	-5.97387e-05	0.000821868	-0.00242643	
+11	H	9.638	5	5	0	0	0	5.95858e-05	-0.000650729	0.00254668	
+12	H	9.638	5	6.78	0	0	0	5.95858e-05	-0.000650729	-0.00254668	
+13	C	10.887	6.513	5.89	0	0	0	0.00299486	-0.00822198	-1.35631e-13	
+14	C	12.136	5.63	5.89	0	0	0	0.0016146	0.00459057	-1.39484e-13	
+15	H	10.887	7.142	5	0	0	0	-0.00025431	0.000898036	0.00267787	
+16	H	10.887	7.142	6.78	0	0	0	-0.00025431	0.000898036	-0.00267787	
+17	H	12.136	5	5	0	0	0	0.00213567	0.000462277	0.00263267	
+18	H	12.136	5	6.78	0	0	0	0.00213567	0.000462277	-0.00263267	
+19	H	5	5.884	5.89	0	0	0	-0.000456201	0.00402573	-1.63115e-15	
+20	H	13.026	6.259	5.89	0	0	0	0.00045834	-0.00404705	-4.39943e-16	
