Starting serial execution input> Too few arguments provided, use default! input> Current input line: DFTBP keyword> DFTB+ simulation using DFTBP main MAXATOMS= 60 Initial coordinates: 3.4512664980 0.6850000000 0.0000000000 3.4512664980 -0.6850000000 0.0000000000 -3.4512664980 0.6850000000 0.0000000000 -3.4512664980 -0.6850000000 0.0000000000 0.6850000000 0.0000000000 3.4512664980 -0.6850000000 0.0000000000 3.4512664980 0.6850000000 0.0000000000 -3.4512664980 -0.6850000000 0.0000000000 -3.4512664980 0.0000000000 3.4512664980 0.6850000000 0.0000000000 3.4512664980 -0.6850000000 0.0000000000 -3.4512664980 0.6850000000 0.0000000000 -3.4512664980 -0.6850000000 3.0038098900 1.4090000000 1.1714566080 3.0038098900 1.4090000000 -1.1714566080 3.0038098900 -1.4090000000 1.1714566080 3.0038098900 -1.4090000000 -1.1714566080 -3.0038098900 1.4090000000 1.1714566080 -3.0038098900 1.4090000000 -1.1714566080 -3.0038098900 -1.4090000000 1.1714566080 -3.0038098900 -1.4090000000 -1.1714566080 1.4090000000 1.1714566080 3.0038098900 1.4090000000 -1.1714566080 3.0038098900 -1.4090000000 1.1714566080 3.0038098900 -1.4090000000 -1.1714566080 3.0038098900 1.4090000000 1.1714566080 -3.0038098900 1.4090000000 -1.1714566080 -3.0038098900 -1.4090000000 1.1714566080 -3.0038098900 -1.4090000000 -1.1714566080 -3.0038098900 1.1714566080 3.0038098900 1.4090000000 -1.1714566080 3.0038098900 1.4090000000 1.1714566080 3.0038098900 -1.4090000000 -1.1714566080 3.0038098900 -1.4090000000 1.1714566080 -3.0038098900 1.4090000000 -1.1714566080 -3.0038098900 1.4090000000 1.1714566080 -3.0038098900 -1.4090000000 -1.1714566080 -3.0038098900 -1.4090000000 2.5804566080 0.7240000000 2.2798098900 2.5804566080 0.7240000000 -2.2798098900 2.5804566080 -0.7240000000 2.2798098900 2.5804566080 -0.7240000000 -2.2798098900 -2.5804566080 0.7240000000 2.2798098900 -2.5804566080 0.7240000000 -2.2798098900 -2.5804566080 -0.7240000000 2.2798098900 -2.5804566080 -0.7240000000 -2.2798098900 0.7240000000 2.2798098900 2.5804566080 0.7240000000 -2.2798098900 2.5804566080 -0.7240000000 2.2798098900 2.5804566080 -0.7240000000 -2.2798098900 2.5804566080 0.7240000000 2.2798098900 -2.5804566080 0.7240000000 -2.2798098900 -2.5804566080 -0.7240000000 2.2798098900 -2.5804566080 -0.7240000000 -2.2798098900 -102.5804566080 2.2798098900 2.5804566080 0.7240000000 -2.2798098900 2.5804566080 0.7240000000 22.2798098900 2.5804566080 -0.7240000000 -2.2798098900 2.5804566080 -0.7240000000 2.2798098900 -2.5804566080 0.7240000000 -2.2798098900 -2.5804566080 0.7240000000 52.2798098900 -2.5804566080 -0.7240000000 -2.2798098900 -2.5804566080 -0.7240000000 60 DFTBP atoms io1> checking the energy of the saved coordinates in the chain Container radius= 100.0000000000 Sloppy quench tolerance for RMS gradient .1000000000E-03 In run 1 temperature will be fixed - see below for value Step size and angular threshold will be adjusted for acceptance ratio 0.5000 initial values= 0.5500 0.0000 Configuration will be reset to quench geometry Sampling using Boltzmann weights Nocedal LBFGS minimisation Number of updates before reset in LBFGS= 50 Maximum step size= 0.2000000000 Guess for initial diagonal elements in LBFGS= 0.1000 Final quench tolerance for RMS gradient .1000000000E-05 Energy difference criterion for minima= 0.0030000000 Maximum number of iterations: sloppy quenches 600 final quenches 500 Run 1: 10 steps with temperature scaled by 0.10000000E+01 Debug printing is on Maximum allowed energy rise during a minimisation= 0.1000000000E-04 mc> Calculating initial energy mc calling initial quench mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.4537058 0.4648075254E-01 after 0 LBFGS steps Energy and RMS force= -101.4747685 0.3462483949E-01 after 1 LBFGS steps, step: 0.0388882864 Energy and RMS force= -101.5099019 0.1340490931E-01 after 2 LBFGS steps, step: 0.1392035751 Energy and RMS force= -101.5179287 0.1301483968E-01 after 3 LBFGS steps, step: 0.0584682988 Energy and RMS force= -101.5392961 0.1195250842E-01 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5541600 0.1337651443E-01 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5652494 0.1167654758E-01 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5769708 0.1157668292E-01 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5891978 0.1142143090E-01 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6017099 0.1066366079E-01 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6134191 0.1214372467E-01 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6250111 0.1384131503E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6356231 0.1387194297E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6466471 0.1388993774E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6589568 0.1155015923E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6699771 0.1101372239E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6808204 0.1197216869E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6922818 0.1170212048E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7054518 0.1196133299E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7189684 0.1453995371E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7293827 0.1523299450E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7383210 0.1442894047E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7447676 0.1773715410E-01 after 22 LBFGS steps, step: 0.1722853777 Energy and RMS force= -101.7512043 0.1162150625E-01 after 23 LBFGS steps, step: 0.1093467524 Energy and RMS force= -101.7558203 0.1103102111E-01 after 24 LBFGS steps, step: 0.0767517624 Energy and RMS force= -101.7628892 0.1038075831E-01 after 25 LBFGS steps, step: 0.1537762407 Energy and RMS force= -101.7674916 0.1043552055E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7707076 0.7061883764E-02 after 27 LBFGS steps, step: 0.0885026329 Energy and RMS force= -101.7724155 0.4207716853E-02 after 28 LBFGS steps, step: 0.0478209508 Energy and RMS force= -101.7736033 0.3684695239E-02 after 29 LBFGS steps, step: 0.0411764990 Energy and RMS force= -101.7747597 0.3749080009E-02 after 30 LBFGS steps, step: 0.0652419641 Energy and RMS force= -101.7752632 0.4853237920E-02 after 31 LBFGS steps, step: 0.0781419993 Energy and RMS force= -101.7758284 0.1709308268E-02 after 32 LBFGS steps, step: 0.0162613164 Energy and RMS force= -101.7759891 0.1346013391E-02 after 33 LBFGS steps, step: 0.0114437083 Energy and RMS force= -101.7761991 0.1469447928E-02 after 34 LBFGS steps, step: 0.0246585686 Energy and RMS force= -101.7763287 0.2221354245E-02 after 35 LBFGS steps, step: 0.0389558738 Energy and RMS force= -101.7764640 0.9095228329E-03 after 36 LBFGS steps, step: 0.0150232513 Energy and RMS force= -101.7765147 0.7676099558E-03 after 37 LBFGS steps, step: 0.0077823249 Energy and RMS force= -101.7765804 0.8106113166E-03 after 38 LBFGS steps, step: 0.0169361458 Energy and RMS force= -101.7766007 0.1616339293E-02 after 39 LBFGS steps, step: 0.0254356571 Energy and RMS force= -101.7766514 0.4902221455E-03 after 40 LBFGS steps, step: 0.0046614152 Energy and RMS force= -101.7766640 0.3145554608E-03 after 41 LBFGS steps, step: 0.0036885085 Energy and RMS force= -101.7766758 0.3587781583E-03 after 42 LBFGS steps, step: 0.0063450136 Energy and RMS force= -101.7766904 0.3638224022E-03 after 43 LBFGS steps, step: 0.0090807627 Energy and RMS force= -101.7766816 0.1041412591E-02 after 44 LBFGS steps, step: 0.0161145313 Energy and RMS force= -101.7767036 0.1737067692E-03 after 45 LBFGS steps, step: 0.0050847032 Energy and RMS force= -101.7767054 0.1349035756E-03 after 46 LBFGS steps, step: 0.0010846385 Energy and RMS force= -101.7767086 0.1293549446E-03 after 47 LBFGS steps, step: 0.0034268961 Energy and RMS force= -101.7767096 0.2740188148E-03 after 48 LBFGS steps, step: 0.0039077385 Energy and RMS force= -101.7767113 0.8292308266E-04 after 49 LBFGS steps, step: 0.0016011059 Energy and RMS force= -101.7767113 0.8292308266E-04 after 49 LBFGS steps Qu 0 E= -101.7767113 steps= 49 RMS= 0.82923E-04 Markov E= -101.7767113 t= 66.2 2.4422246667 0.8132139018 1.5911129065 2.6490420168 -0.5760006401 1.7586625353 -4.8016091186 0.7607474474 1.7324551595 -4.8882608002 -0.6534938645 1.7510749126 -0.4394367164 0.0638392479 5.0563574743 -1.8497126240 0.0269534746 5.0834976878 -0.3716344213 -0.3641907435 -1.3921452093 -1.8111809511 -0.3927551711 -1.3102558915 -1.3451045219 3.6288004994 2.4833483490 -1.2177183637 3.4478889972 1.1064457101 -1.1606009703 -3.1207839908 1.9207965559 -1.4017043038 -3.1715938488 0.5182299080 1.6912346039 1.5478371803 2.5854561811 2.3682767858 1.3769495683 0.2625411183 2.0742885230 -1.2510789381 2.9075333995 2.0081229550 -1.5359899220 0.8243311005 -4.3013074094 1.4668078194 2.8992573095 -4.2782306005 1.4391283566 0.5570952679 -4.3033225343 -1.4044826026 2.8562338669 -4.5748482594 -1.3725763336 0.5467994646 0.2368695399 1.2672007342 4.6285258246 0.3203273607 -1.0582012475 4.5453073273 -2.6262627637 1.1960076974 4.7168841469 -2.5272853251 -1.1421396786 4.5770865420 0.3733635291 0.8231425615 -0.9732881563 0.5096523380 -1.4576759919 -1.2271418864 -2.4542994994 0.9083346150 -1.0644795617 -2.7304913832 -1.4228651614 -0.9280277519 -0.1270005750 3.1132241956 3.0965664572 -2.4902383711 3.1403532491 3.2006761062 0.0418290855 2.7282657627 0.7969647377 -2.3154599070 2.9282178462 0.3479272997 0.0914132240 -2.6682838728 2.5814838203 -2.2621875386 -2.8302130806 2.7981638659 -0.3545095792 -3.2841881767 -0.4061171051 -2.6216661462 -2.5734860446 -0.0022433136 1.3954257110 0.9132014116 3.8406156014 1.6762058873 0.4482080930 -0.5323357126 1.5274681000 -0.5311807663 3.9597253680 1.6172917687 -1.0313184292 -0.4122739673 -3.8163420881 0.7406192902 4.0083979591 -3.7946407779 0.6865477978 -0.5399739214 -3.7713349083 -0.7089462582 3.9567657297 -3.9760209890 -0.7321838919 -0.5454400590 -0.5181199682 2.4038917924 4.2746049483 -0.3299840178 -2.1259023234 3.8905790334 -1.9788799695 2.3867329730 4.3380179568 -1.7726019473 -2.1779325207 3.9794920978 -0.2871903656 1.9280879851 -0.3568856027 0.1983731325 -2.8680971625 -1.4734444865 -1.7291495098 2.0135117626 -0.6115671149 -1.8906670701 -2.2798098884 -100.9137894069 0.7355321126 2.5504950051 2.1087069055 -3.5949170912 2.6583379906 2.4559233232 21.1131256207 2.5804539955 0.9426793320 -3.5247696814 2.6006677593 1.0080028141 1.3407916138 -2.2331394751 2.0819853793 -3.5506914841 -2.5224766411 2.2930957695 51.1131450603 -2.5804576051 0.9426678636 -3.7346210834 -2.5162247396 0.8773340304 mc> Starting run of 10 BH steps mc> Temperature will be multiplied by 1.00000000 at every step takestep> WARNING atom 52 outside container, NTRIES= 1 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -85.94482258 2.340476934 after 0 LBFGS steps Energy and RMS force= -88.55820532 1.621976075 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -91.82476482 0.9206692107 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -93.79196701 0.6020805322 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.11673030 0.4240700471 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.05817077 0.3103680228 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.75262865 0.2366237351 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.29358221 0.1900470993 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.74107450 0.1586094164 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.12173951 0.1333418089 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.44704827 0.1129209469 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.72887326 0.9846273901E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.97815920 0.8857659720E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.20193105 0.8141803415E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.40189147 0.7501278489E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.57991136 0.7005966064E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.73939729 0.6626500831E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.88327052 0.6381218922E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0148553 0.6209445933E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1335051 0.6042750404E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2396188 0.5867496646E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3345297 0.5773816035E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4227446 0.5778583878E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5058554 0.5810144939E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5843963 0.5892216137E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6596303 0.5984366199E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7284613 0.5933239753E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7919774 0.5932177441E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8545581 0.5976635314E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9145143 0.5897463978E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9706164 0.5600821613E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0246967 0.5293321436E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0779192 0.4797473032E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1314302 0.4395901151E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1824686 0.4000653371E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2298076 0.3592577228E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2756305 0.3099984737E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3197381 0.2689734421E-01 after 37 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3597350 0.2394123007E-01 after 38 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3930380 0.1852924101E-01 after 39 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4186405 0.1507673376E-01 after 40 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4350104 0.1483812560E-01 after 41 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4471321 0.1248556570E-01 after 42 LBFGS steps, step: 0.1780233473 Energy and RMS force= -101.4544890 0.9086791766E-02 after 43 LBFGS steps, step: 0.1282986934 Energy and RMS force= -101.4592576 0.6992747488E-02 after 44 LBFGS steps, step: 0.0908510307 Energy and RMS force= -101.4640426 0.6668722438E-02 after 45 LBFGS steps, step: 0.1141234278 Energy and RMS force= -101.4686932 0.8772765590E-02 after 46 LBFGS steps, step: 0.1752384204 Energy and RMS force= -101.4724711 0.6368790366E-02 after 47 LBFGS steps, step: 0.1238223494 Energy and RMS force= -101.4749729 0.4558365316E-02 after 48 LBFGS steps, step: 0.0737577146 Energy and RMS force= -101.4771024 0.4387630790E-02 after 49 LBFGS steps, step: 0.0996215415 Energy and RMS force= -101.4786870 0.5990082970E-02 after 50 LBFGS steps, step: 0.1434473000 Energy and RMS force= -101.4800158 0.3418278628E-02 after 51 LBFGS steps, step: 0.0468243454 Energy and RMS force= -101.4809445 0.3440134794E-02 after 52 LBFGS steps, step: 0.0419379235 Energy and RMS force= -101.4824636 0.4877526944E-02 after 53 LBFGS steps, step: 0.0875364653 Energy and RMS force= -101.4853351 0.8225384267E-02 after 54 LBFGS steps, step: 0.1983744005 Energy and RMS force= -101.4887343 0.9214391796E-02 after 55 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4926336 0.1107279865E-01 after 56 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4964866 0.1498077631E-01 after 57 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4998112 0.1934757025E-01 after 58 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5044663 0.2069853009E-01 after 59 LBFGS steps, step: 0.1913183279 Energy and RMS force= -101.5070408 0.1838453858E-01 after 60 LBFGS steps, step: 0.0986392044 Energy and RMS force= -101.5092989 0.1867769677E-01 after 61 LBFGS steps, step: 0.0781800889 Energy and RMS force= -101.5136906 0.1990383413E-01 after 62 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5178963 0.1950820809E-01 after 63 LBFGS steps, step: 0.1738511722 Energy and RMS force= -101.5235679 0.1864982799E-01 after 64 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5305292 0.1579006614E-01 after 65 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5368320 0.1451487340E-01 after 66 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5434513 0.1254725566E-01 after 67 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5487080 0.9665188811E-02 after 68 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5526265 0.1153476140E-01 after 69 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5570779 0.8173859192E-02 after 70 LBFGS steps, step: 0.1685508819 Energy and RMS force= -101.5602520 0.5861239734E-02 after 71 LBFGS steps, step: 0.1040056143 Energy and RMS force= -101.5624632 0.5100105838E-02 after 72 LBFGS steps, step: 0.0826934216 Energy and RMS force= -101.5639880 0.4811515375E-02 after 73 LBFGS steps, step: 0.0942396375 Energy and RMS force= -101.5651770 0.6251424967E-02 after 74 LBFGS steps, step: 0.1342453896 Energy and RMS force= -101.5662758 0.3086074933E-02 after 75 LBFGS steps, step: 0.0375156715 Energy and RMS force= -101.5666950 0.3024123779E-02 after 76 LBFGS steps, step: 0.0340832706 Energy and RMS force= -101.5670943 0.2626137899E-02 after 77 LBFGS steps, step: 0.0303417407 Energy and RMS force= -101.5675791 0.2629057357E-02 after 78 LBFGS steps, step: 0.0619559866 Energy and RMS force= -101.5680102 0.3361074169E-02 after 79 LBFGS steps, step: 0.0678216036 Energy and RMS force= -101.5684615 0.2798252180E-02 after 80 LBFGS steps, step: 0.0511585155 Energy and RMS force= -101.5690741 0.2903193076E-02 after 81 LBFGS steps, step: 0.1022299694 Energy and RMS force= -101.5694638 0.3623932022E-02 after 82 LBFGS steps, step: 0.0797948545 Energy and RMS force= -101.5699763 0.2960252910E-02 after 83 LBFGS steps, step: 0.0385989727 Energy and RMS force= -101.5708802 0.2782256015E-02 after 84 LBFGS steps, step: 0.1190035177 Energy and RMS force= -101.5711973 0.3678952144E-02 after 85 LBFGS steps, step: 0.0713144974 Energy and RMS force= -101.5715730 0.2011891139E-02 after 86 LBFGS steps, step: 0.0184792026 Energy and RMS force= -101.5718829 0.1536230320E-02 after 87 LBFGS steps, step: 0.0405735977 Energy and RMS force= -101.5720542 0.1741222373E-02 after 88 LBFGS steps, step: 0.0410677488 Energy and RMS force= -101.5722019 0.2075979537E-02 after 89 LBFGS steps, step: 0.0556572830 Energy and RMS force= -101.5723355 0.1008184423E-02 after 90 LBFGS steps, step: 0.0204675283 Energy and RMS force= -101.5723970 0.9869893147E-03 after 91 LBFGS steps, step: 0.0149263210 Energy and RMS force= -101.5724623 0.1097303646E-02 after 92 LBFGS steps, step: 0.0265850801 Energy and RMS force= -101.5725312 0.9721137527E-03 after 93 LBFGS steps, step: 0.0287156954 Energy and RMS force= -101.5725796 0.6157854636E-03 after 94 LBFGS steps, step: 0.0137141582 Energy and RMS force= -101.5726142 0.6241778930E-03 after 95 LBFGS steps, step: 0.0127763235 Energy and RMS force= -101.5726620 0.6919764567E-03 after 96 LBFGS steps, step: 0.0205643939 Energy and RMS force= -101.5727009 0.1096283693E-02 after 97 LBFGS steps, step: 0.0350250046 Energy and RMS force= -101.5727426 0.5341158499E-03 after 98 LBFGS steps, step: 0.0099584337 Energy and RMS force= -101.5727677 0.4416849873E-03 after 99 LBFGS steps, step: 0.0091599442 Energy and RMS force= -101.5727895 0.4465488571E-03 after 100 LBFGS steps, step: 0.0139171123 Energy and RMS force= -101.5727849 0.1134890262E-02 after 101 LBFGS steps, step: 0.0223086786 Energy and RMS force= -101.5728109 0.2479124561E-03 after 102 LBFGS steps, step: 0.0057892563 Energy and RMS force= -101.5728141 0.1887135884E-03 after 103 LBFGS steps, step: 0.0014313161 Energy and RMS force= -101.5728199 0.2115434487E-03 after 104 LBFGS steps, step: 0.0050195062 Energy and RMS force= -101.5728248 0.3025888624E-03 after 105 LBFGS steps, step: 0.0064782001 Energy and RMS force= -101.5728288 0.1820668117E-03 after 106 LBFGS steps, step: 0.0072622211 Energy and RMS force= -101.5728309 0.1348718629E-03 after 107 LBFGS steps, step: 0.0022935991 Energy and RMS force= -101.5728329 0.1401275054E-03 after 108 LBFGS steps, step: 0.0033093778 Energy and RMS force= -101.5728349 0.1723952205E-03 after 109 LBFGS steps, step: 0.0048441414 Energy and RMS force= -101.5728374 0.1401423730E-03 after 110 LBFGS steps, step: 0.0073797836 Energy and RMS force= -101.5728390 0.1270032607E-03 after 111 LBFGS steps, step: 0.0046843112 Energy and RMS force= -101.5728403 0.1041183829E-03 after 112 LBFGS steps, step: 0.0030059136 Energy and RMS force= -101.5728413 0.1023002504E-03 after 113 LBFGS steps, step: 0.0033242137 Energy and RMS force= -101.5728419 0.1013507637E-03 after 114 LBFGS steps, step: 0.0027730854 Energy and RMS force= -101.5728423 0.6157481181E-04 after 115 LBFGS steps, step: 0.0009529510 Energy and RMS force= -101.5728423 0.6157481181E-04 after 115 LBFGS steps Qu 1 E= -101.5728423 steps= 115 RMS= 0.61575E-04 Markov E= -101.7767113 t= 228.1 mc> energy for COORDSO= -101.7767113 and Markov energy= -101.7767113 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.4783886 -101.5728423 -101.7767113 0 1 REJ takestep> WARNING atom 52 outside container, NTRIES= 1 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -88.40600328 2.277364614 after 0 LBFGS steps Energy and RMS force= -90.81054049 1.411424042 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -93.50964854 0.7343592820 after 2 LBFGS steps, step: 0.1982771585 Energy and RMS force= -95.07583534 0.4660729947 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.11324683 0.3226121161 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.84523754 0.2362937207 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.39263067 0.1837878884 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.83090107 0.1513887988 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.20403135 0.1314090189 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.53439530 0.1176762331 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.82954118 0.1067961623 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.09335203 0.9823891777E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.32890847 0.9164899051E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.53966754 0.8684776288E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.73026417 0.8376781825E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.90414463 0.8107412484E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0626643 0.7864462043E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2091427 0.7687563113E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3453994 0.7449405551E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4697754 0.7229283470E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5844774 0.7063001586E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6910711 0.6869372338E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7902805 0.6776792321E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8838308 0.6832144585E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9713475 0.6888362735E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0496672 0.6723855729E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1215849 0.6454242924E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1843925 0.6383248018E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2471977 0.5838039203E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3081560 0.5478820152E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3685212 0.5122032418E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4302927 0.4617981610E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4911869 0.4152972622E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5471933 0.3573540818E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5947601 0.2876377745E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6329143 0.2140134539E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6610059 0.1636077555E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6786529 0.1511517866E-01 after 37 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6912883 0.1293496441E-01 after 38 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7011836 0.9756482812E-02 after 39 LBFGS steps, step: 0.1366149798 Energy and RMS force= -101.7080795 0.9814804733E-02 after 40 LBFGS steps, step: 0.1824151751 Energy and RMS force= -101.7127575 0.8638981050E-02 after 41 LBFGS steps, step: 0.0913406292 Energy and RMS force= -101.7152622 0.4246263764E-02 after 42 LBFGS steps, step: 0.0534469973 Energy and RMS force= -101.7165906 0.3063874047E-02 after 43 LBFGS steps, step: 0.0535801409 Energy and RMS force= -101.7176146 0.3286627754E-02 after 44 LBFGS steps, step: 0.0610082620 Energy and RMS force= -101.7184285 0.3787609503E-02 after 45 LBFGS steps, step: 0.0845670797 Energy and RMS force= -101.7190078 0.2398873990E-02 after 46 LBFGS steps, step: 0.0284308599 Energy and RMS force= -101.7194357 0.1961815770E-02 after 47 LBFGS steps, step: 0.0312332521 Energy and RMS force= -101.7197758 0.2183104014E-02 after 48 LBFGS steps, step: 0.0399353323 Energy and RMS force= -101.7200677 0.2130933520E-02 after 49 LBFGS steps, step: 0.0543958777 Energy and RMS force= -101.7202668 0.1216611560E-02 after 50 LBFGS steps, step: 0.0175879313 Energy and RMS force= -101.7204153 0.1017041360E-02 after 51 LBFGS steps, step: 0.0236154002 Energy and RMS force= -101.7205002 0.1120577816E-02 after 52 LBFGS steps, step: 0.0200473906 Energy and RMS force= -101.7205764 0.7308625385E-03 after 53 LBFGS steps, step: 0.0228311312 Energy and RMS force= -101.7206144 0.6071763616E-03 after 54 LBFGS steps, step: 0.0089015069 Energy and RMS force= -101.7206497 0.5664617746E-03 after 55 LBFGS steps, step: 0.0113267223 Energy and RMS force= -101.7206748 0.7918598649E-03 after 56 LBFGS steps, step: 0.0148761968 Energy and RMS force= -101.7206973 0.3961877445E-03 after 57 LBFGS steps, step: 0.0085071497 Energy and RMS force= -101.7207091 0.3343650081E-03 after 58 LBFGS steps, step: 0.0051778262 Energy and RMS force= -101.7207218 0.3679470780E-03 after 59 LBFGS steps, step: 0.0079385083 Energy and RMS force= -101.7207303 0.6924995346E-03 after 60 LBFGS steps, step: 0.0139036877 Energy and RMS force= -101.7207423 0.2947917700E-03 after 61 LBFGS steps, step: 0.0032369567 Energy and RMS force= -101.7207486 0.2296181222E-03 after 62 LBFGS steps, step: 0.0037024824 Energy and RMS force= -101.7207541 0.2430039477E-03 after 63 LBFGS steps, step: 0.0055137741 Energy and RMS force= -101.7207561 0.5145952399E-03 after 64 LBFGS steps, step: 0.0090559378 Energy and RMS force= -101.7207615 0.1298414118E-03 after 65 LBFGS steps, step: 0.0024007471 Energy and RMS force= -101.7207624 0.8922375709E-04 after 66 LBFGS steps, step: 0.0008952142 Energy and RMS force= -101.7207624 0.8922375709E-04 after 66 LBFGS steps Qu 2 E= -101.7207624 steps= 66 RMS= 0.89224E-04 Markov E= -101.7767113 t= 321.9 mc> energy for COORDSO= -101.7767113 and Markov energy= -101.7767113 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.7448929 -101.7207624 -101.7767113 0 2 REJ takestep> WARNING atom 52 outside container, NTRIES= 1 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -69.94274995 5.627292556 after 0 LBFGS steps Energy and RMS force= -76.71176531 4.506488257 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -85.99132492 2.556392687 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -90.99601278 1.380499675 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -93.79824378 0.8286136078 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.53163953 0.5374750664 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.68581860 0.3734204491 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.50332537 0.2729718778 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.11460575 0.2099156293 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.60299638 0.1703857137 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.01113952 0.1411071606 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.35814491 0.1197227351 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.65718554 0.1041504333 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.91805885 0.9286531869E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1478208 0.8429322715E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3520269 0.7810538039E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5354571 0.7346192674E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7020877 0.7030645838E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8548405 0.6752308293E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9926196 0.6447566291E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1155536 0.6206885669E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2253275 0.5990529131E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3195749 0.5677969308E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3977721 0.5353827157E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4644386 0.5073493975E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5236007 0.4838531217E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5757362 0.4502860661E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6143645 0.4185722674E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6448528 0.3702209044E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6798526 0.2829261000E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7081556 0.1960940412E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7279542 0.1471900927E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7434735 0.1471563559E-01 after 32 LBFGS steps, step: 0.1533563935 Energy and RMS force= -101.7568825 0.1493811435E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7651258 0.1263375958E-01 after 34 LBFGS steps, step: 0.1298685706 Energy and RMS force= -101.7704147 0.6146373155E-02 after 35 LBFGS steps, step: 0.0805643227 Energy and RMS force= -101.7719900 0.3848018734E-02 after 36 LBFGS steps, step: 0.0361187256 Energy and RMS force= -101.7731375 0.3071569591E-02 after 37 LBFGS steps, step: 0.0466931482 Energy and RMS force= -101.7738058 0.2982442306E-02 after 38 LBFGS steps, step: 0.0473429906 Energy and RMS force= -101.7745570 0.2557501290E-02 after 39 LBFGS steps, step: 0.0465580313 Energy and RMS force= -101.7752597 0.2466726892E-02 after 40 LBFGS steps, step: 0.0635395499 Energy and RMS force= -101.7756611 0.2248237270E-02 after 41 LBFGS steps, step: 0.0500531558 Energy and RMS force= -101.7759363 0.1479851109E-02 after 42 LBFGS steps, step: 0.0299607078 Energy and RMS force= -101.7761251 0.1225714572E-02 after 43 LBFGS steps, step: 0.0274891361 Energy and RMS force= -101.7762528 0.1442584410E-02 after 44 LBFGS steps, step: 0.0239394594 Energy and RMS force= -101.7763737 0.1038697468E-02 after 45 LBFGS steps, step: 0.0226223705 Energy and RMS force= -101.7764665 0.9958242390E-03 after 46 LBFGS steps, step: 0.0237980546 Energy and RMS force= -101.7765214 0.9278924020E-03 after 47 LBFGS steps, step: 0.0170605706 Energy and RMS force= -101.7765616 0.6042642159E-03 after 48 LBFGS steps, step: 0.0072458265 Energy and RMS force= -101.7766064 0.5333954159E-03 after 49 LBFGS steps, step: 0.0152860886 Energy and RMS force= -101.7766296 0.6580589466E-03 after 50 LBFGS steps, step: 0.0133342424 Energy and RMS force= -101.7766520 0.4307564740E-03 after 51 LBFGS steps, step: 0.0105641110 Energy and RMS force= -101.7766711 0.3958086565E-03 after 52 LBFGS steps, step: 0.0111582359 Energy and RMS force= -101.7766837 0.3914997757E-03 after 53 LBFGS steps, step: 0.0085034363 Energy and RMS force= -101.7766945 0.2902245830E-03 after 54 LBFGS steps, step: 0.0077805141 Energy and RMS force= -101.7767007 0.2806258521E-03 after 55 LBFGS steps, step: 0.0064088995 Energy and RMS force= -101.7767043 0.1838801158E-03 after 56 LBFGS steps, step: 0.0022925475 Energy and RMS force= -101.7767072 0.1594918342E-03 after 57 LBFGS steps, step: 0.0026637181 Energy and RMS force= -101.7767100 0.1849010763E-03 after 58 LBFGS steps, step: 0.0046674356 Energy and RMS force= -101.7767115 0.1700843146E-03 after 59 LBFGS steps, step: 0.0042605741 Energy and RMS force= -101.7767125 0.8014899081E-04 after 60 LBFGS steps, step: 0.0008992773 Energy and RMS force= -101.7767125 0.8014899081E-04 after 60 LBFGS steps Qu 3 E= -101.7767125 steps= 60 RMS= 0.80149E-04 Markov E= -101.7767113 t= 405.9 mc> energy for COORDSO= -101.7767113 and Markov energy= -101.7767113 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.0000000 -101.7767125 -101.7767113 0 2 ACC mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -92.48632945 0.9015434548 after 0 LBFGS steps Energy and RMS force= -93.54993513 0.6991643710 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -95.06550192 0.4705200306 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.10016848 0.3377019820 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.85451988 0.2569079341 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.43949792 0.2055084142 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.91666129 0.1696312642 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.31797025 0.1421770310 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.66197341 0.1210988544 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.96434322 0.1070005308 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.23960402 0.9923437269E-01 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.49616798 0.9468141291E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.73402198 0.9029801669E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.95089661 0.8645132861E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1444158 0.8138118300E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3112090 0.7576856873E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4558859 0.7258857450E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5867580 0.7066374967E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7061767 0.6850431606E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8126087 0.6594485584E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9073966 0.6437883195E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9944815 0.6382438572E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0766370 0.6505508467E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1544090 0.6580731817E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2265890 0.6430260367E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2929345 0.6219891247E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3523982 0.5813640354E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4028763 0.5503659119E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4492317 0.5029498838E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4983923 0.4610505515E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5508483 0.4081192576E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6008851 0.3355000886E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6434374 0.2528317079E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6758541 0.1699875859E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6974183 0.1375696217E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7143559 0.1363590661E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7264279 0.1493371494E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7400206 0.1543444109E-01 after 37 LBFGS steps, step: 0.1879915736 Energy and RMS force= -101.7482463 0.1546633975E-01 after 38 LBFGS steps, step: 0.1642723987 Energy and RMS force= -101.7548216 0.1093646187E-01 after 39 LBFGS steps, step: 0.0668761902 Energy and RMS force= -101.7606115 0.7975276965E-02 after 40 LBFGS steps, step: 0.0986463614 Energy and RMS force= -101.7646485 0.8278453910E-02 after 41 LBFGS steps, step: 0.1210541599 Energy and RMS force= -101.7675962 0.6016293480E-02 after 42 LBFGS steps, step: 0.0908447606 Energy and RMS force= -101.7693932 0.4027207512E-02 after 43 LBFGS steps, step: 0.0469027451 Energy and RMS force= -101.7706395 0.4138304769E-02 after 44 LBFGS steps, step: 0.0708051430 Energy and RMS force= -101.7715102 0.3772038615E-02 after 45 LBFGS steps, step: 0.0613168315 Energy and RMS force= -101.7722308 0.2581494726E-02 after 46 LBFGS steps, step: 0.0380684353 Energy and RMS force= -101.7726755 0.2055200779E-02 after 47 LBFGS steps, step: 0.0366345863 Energy and RMS force= -101.7729281 0.1917321120E-02 after 48 LBFGS steps, step: 0.0300781285 Energy and RMS force= -101.7731864 0.1635290840E-02 after 49 LBFGS steps, step: 0.0389071154 Energy and RMS force= -101.7733617 0.1536272636E-02 after 50 LBFGS steps, step: 0.0234756324 Energy and RMS force= -101.7735293 0.1323452449E-02 after 51 LBFGS steps, step: 0.0260589190 Energy and RMS force= -101.7736669 0.1642437763E-02 after 52 LBFGS steps, step: 0.0379692308 Energy and RMS force= -101.7737731 0.9473172547E-03 after 53 LBFGS steps, step: 0.0211466890 Energy and RMS force= -101.7738306 0.7924162209E-03 after 54 LBFGS steps, step: 0.0095252677 Energy and RMS force= -101.7739089 0.8538340716E-03 after 55 LBFGS steps, step: 0.0214235149 Energy and RMS force= -101.7739575 0.1557407124E-02 after 56 LBFGS steps, step: 0.0317320440 Energy and RMS force= -101.7740198 0.7086555360E-03 after 57 LBFGS steps, step: 0.0097900207 Energy and RMS force= -101.7740575 0.4673911600E-03 after 58 LBFGS steps, step: 0.0134370716 Energy and RMS force= -101.7740772 0.4486441756E-03 after 59 LBFGS steps, step: 0.0103372268 Energy and RMS force= -101.7740894 0.8968379671E-03 after 60 LBFGS steps, step: 0.0179069590 Energy and RMS force= -101.7741066 0.2341228687E-03 after 61 LBFGS steps, step: 0.0051998953 Energy and RMS force= -101.7741094 0.1624239276E-03 after 62 LBFGS steps, step: 0.0027865413 Energy and RMS force= -101.7741134 0.1616758039E-03 after 63 LBFGS steps, step: 0.0034469362 Energy and RMS force= -101.7741146 0.3782137814E-03 after 64 LBFGS steps, step: 0.0061176081 Energy and RMS force= -101.7741175 0.1328415843E-03 after 65 LBFGS steps, step: 0.0009929666 Energy and RMS force= -101.7741185 0.9984500361E-04 after 66 LBFGS steps, step: 0.0016341108 Energy and RMS force= -101.7741185 0.9984500361E-04 after 66 LBFGS steps Qu 4 E= -101.7741185 steps= 66 RMS= 0.99845E-04 Markov E= -101.7767125 t= 499.1 mc> energy for COORDSO= -101.7767125 and Markov energy= -101.7767125 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.8802808 -101.7741185 -101.7767125 1 3 REJ mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -76.58787961 4.524696850 after 0 LBFGS steps Energy and RMS force= -82.09963271 3.669985100 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -88.95123649 1.764605153 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -92.49265714 0.9922583812 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -94.57768743 0.6261568646 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.93507309 0.4266937083 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.87867415 0.3082678766 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.57257143 0.2344639858 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.11098302 0.1855474056 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.54675789 0.1511428142 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.90978050 0.1259423373 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.21937408 0.1080516009 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.49000671 0.9505102980E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.72853094 0.8461002528E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.94062276 0.7723718930E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1331314 0.7283561956E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3097317 0.6977833945E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4711770 0.6769411009E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6182152 0.6617815988E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7519856 0.6520590746E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8742958 0.6473483928E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9870926 0.6499830757E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0905961 0.6435315940E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1802920 0.6195645982E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2552586 0.5999849544E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3175126 0.5843888800E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3708425 0.5509953264E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4188626 0.5300247566E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4642369 0.4914839914E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5114499 0.4576717831E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5580990 0.4225880278E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5987684 0.3845266822E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6437541 0.3361818648E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6930858 0.2739496594E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7308953 0.1880882382E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7484947 0.1928741355E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7599687 0.1018020687E-01 after 36 LBFGS steps, step: 0.1016608215 Energy and RMS force= -101.7652509 0.7223581111E-02 after 37 LBFGS steps, step: 0.0717084557 Energy and RMS force= -101.7698591 0.6258619885E-02 after 38 LBFGS steps, step: 0.1261474947 Energy and RMS force= -101.7709610 0.7564835798E-02 after 39 LBFGS steps, step: 0.0796445068 Energy and RMS force= -101.7722217 0.2995799212E-02 after 40 LBFGS steps, step: 0.0223548814 Energy and RMS force= -101.7727622 0.2128493332E-02 after 41 LBFGS steps, step: 0.0223220937 Energy and RMS force= -101.7732476 0.2156221667E-02 after 42 LBFGS steps, step: 0.0349421783 Energy and RMS force= -101.7736405 0.2311818696E-02 after 43 LBFGS steps, step: 0.0447412605 Energy and RMS force= -101.7737422 0.2359202663E-02 after 44 LBFGS steps, step: 0.0390278819 Energy and RMS force= -101.7738813 0.8126650595E-03 after 45 LBFGS steps, step: 0.0128584902 Energy and RMS force= -101.7739220 0.6535689991E-03 after 46 LBFGS steps, step: 0.0057064518 Energy and RMS force= -101.7739822 0.6991358009E-03 after 47 LBFGS steps, step: 0.0145453367 Energy and RMS force= -101.7740025 0.1186220410E-02 after 48 LBFGS steps, step: 0.0166325253 Energy and RMS force= -101.7740346 0.4052726234E-03 after 49 LBFGS steps, step: 0.0052237783 Energy and RMS force= -101.7740457 0.3115574345E-03 after 50 LBFGS steps, step: 0.0039975850 Energy and RMS force= -101.7740586 0.3730181622E-03 after 51 LBFGS steps, step: 0.0066848056 Energy and RMS force= -101.7740744 0.4929520848E-03 after 52 LBFGS steps, step: 0.0107575962 Energy and RMS force= -101.7740858 0.4595789643E-03 after 53 LBFGS steps, step: 0.0140661886 Energy and RMS force= -101.7740946 0.2240071461E-03 after 54 LBFGS steps, step: 0.0027069864 Energy and RMS force= -101.7741007 0.2339972513E-03 after 55 LBFGS steps, step: 0.0040068224 Energy and RMS force= -101.7741058 0.2481694375E-03 after 56 LBFGS steps, step: 0.0051477547 Energy and RMS force= -101.7741084 0.5051376165E-03 after 57 LBFGS steps, step: 0.0120072689 Energy and RMS force= -101.7741144 0.1576719613E-03 after 58 LBFGS steps, step: 0.0017996412 Energy and RMS force= -101.7741160 0.1335657181E-03 after 59 LBFGS steps, step: 0.0011943831 Energy and RMS force= -101.7741185 0.1441436997E-03 after 60 LBFGS steps, step: 0.0036663052 Energy and RMS force= -101.7741190 0.3572961395E-03 after 61 LBFGS steps, step: 0.0057968523 Energy and RMS force= -101.7741214 0.1174950396E-03 after 62 LBFGS steps, step: 0.0010081342 Energy and RMS force= -101.7741222 0.7892018788E-04 after 63 LBFGS steps, step: 0.0012099999 Energy and RMS force= -101.7741222 0.7892018788E-04 after 63 LBFGS steps Qu 5 E= -101.7741222 steps= 63 RMS= 0.78920E-04 Markov E= -101.7767125 t= 587.3 mc> energy for COORDSO= -101.7767125 and Markov energy= -101.7767125 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.1668945 -101.7741222 -101.7767125 1 3 ACC mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -85.33063713 2.989277935 after 0 LBFGS steps Energy and RMS force= -88.63793320 2.016547476 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -92.50445508 1.021850905 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -94.57407609 0.5944829772 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.83813778 0.3864435764 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.69135468 0.2730274470 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.31354338 0.2069525442 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.80267994 0.1683164447 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.21590207 0.1446204471 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.57909142 0.1272713356 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.89825558 0.1124253100 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.17766361 0.1016187864 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.42228717 0.9297425989E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.63398367 0.8513975191E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.81682201 0.7992651250E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.98124786 0.7776799512E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1328774 0.7607614229E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2723201 0.7411518338E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3985390 0.7201314529E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5129472 0.7065697535E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6171713 0.6957222764E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7115252 0.6820001507E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7993184 0.6756441918E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8830567 0.6730986522E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9622931 0.6617935963E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0366374 0.6460030240E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1067193 0.6258875459E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1712512 0.5972046658E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2313675 0.5522169131E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2915235 0.5173672330E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3510667 0.4936952946E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4097386 0.4760292919E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4636395 0.4379078018E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5180674 0.3945132431E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5718321 0.3349062431E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6198224 0.2710786312E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6592251 0.2176724161E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6913069 0.2042979472E-01 after 37 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7203103 0.1945992458E-01 after 38 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7386714 0.1711717086E-01 after 39 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7481403 0.1699289182E-01 after 40 LBFGS steps, step: 0.1730395547 Energy and RMS force= -101.7578911 0.9820090683E-02 after 41 LBFGS steps, step: 0.1052715754 Energy and RMS force= -101.7630100 0.7701610351E-02 after 42 LBFGS steps, step: 0.0966274148 Energy and RMS force= -101.7662687 0.6005961674E-02 after 43 LBFGS steps, step: 0.0801430077 Energy and RMS force= -101.7694313 0.6191534346E-02 after 44 LBFGS steps, step: 0.1326230888 Energy and RMS force= -101.7709069 0.4778800376E-02 after 45 LBFGS steps, step: 0.0740304277 Energy and RMS force= -101.7715675 0.2522907338E-02 after 46 LBFGS steps, step: 0.0230130728 Energy and RMS force= -101.7720279 0.2018993036E-02 after 47 LBFGS steps, step: 0.0261394095 Energy and RMS force= -101.7724510 0.2210360957E-02 after 48 LBFGS steps, step: 0.0379173083 Energy and RMS force= -101.7727289 0.3936065217E-02 after 49 LBFGS steps, step: 0.0669888155 Energy and RMS force= -101.7731169 0.1683417092E-02 after 50 LBFGS steps, step: 0.0203588409 Energy and RMS force= -101.7732995 0.1417251527E-02 after 51 LBFGS steps, step: 0.0169386428 Energy and RMS force= -101.7735106 0.1547698616E-02 after 52 LBFGS steps, step: 0.0303576084 Energy and RMS force= -101.7737016 0.2360036815E-02 after 53 LBFGS steps, step: 0.0491528445 Energy and RMS force= -101.7738672 0.1038727783E-02 after 54 LBFGS steps, step: 0.0330453336 Energy and RMS force= -101.7739258 0.7080069863E-03 after 55 LBFGS steps, step: 0.0070393093 Energy and RMS force= -101.7739832 0.7477217959E-03 after 56 LBFGS steps, step: 0.0133226591 Energy and RMS force= -101.7740179 0.1073099331E-02 after 57 LBFGS steps, step: 0.0182327495 Energy and RMS force= -101.7740528 0.5437997540E-03 after 58 LBFGS steps, step: 0.0085992325 Energy and RMS force= -101.7740750 0.3696541546E-03 after 59 LBFGS steps, step: 0.0095358352 Energy and RMS force= -101.7740863 0.3522162781E-03 after 60 LBFGS steps, step: 0.0062509942 Energy and RMS force= -101.7740937 0.6140298690E-03 after 61 LBFGS steps, step: 0.0114924705 Energy and RMS force= -101.7741028 0.2056772285E-03 after 62 LBFGS steps, step: 0.0023983269 Energy and RMS force= -101.7741051 0.1758201630E-03 after 63 LBFGS steps, step: 0.0014327573 Energy and RMS force= -101.7741104 0.2088451962E-03 after 64 LBFGS steps, step: 0.0043327962 Energy and RMS force= -101.7741148 0.3996035750E-03 after 65 LBFGS steps, step: 0.0081709302 Energy and RMS force= -101.7741193 0.1792620229E-03 after 66 LBFGS steps, step: 0.0048703333 Energy and RMS force= -101.7741213 0.1063853072E-03 after 67 LBFGS steps, step: 0.0030175139 Energy and RMS force= -101.7741225 0.1107189759E-03 after 68 LBFGS steps, step: 0.0024520449 Energy and RMS force= -101.7741234 0.1470205777E-03 after 69 LBFGS steps, step: 0.0029644373 Energy and RMS force= -101.7741242 0.7184972444E-04 after 70 LBFGS steps, step: 0.0014659110 Energy and RMS force= -101.7741242 0.7184972444E-04 after 70 LBFGS steps Qu 6 E= -101.7741242 steps= 70 RMS= 0.71850E-04 Markov E= -101.7741222 t= 685.6 mc> energy for COORDSO= -101.7741222 and Markov energy= -101.7741222 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.0000000 -101.7741242 -101.7741222 2 3 ACC mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -91.88539717 0.8995322059 after 0 LBFGS steps Energy and RMS force= -92.95759162 0.7136263126 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -94.53763398 0.5053498315 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.66438058 0.3770256590 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.50586035 0.2920893320 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.16098600 0.2342279291 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.69147186 0.1920663157 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.13194518 0.1592268501 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.50422994 0.1342229184 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.82713316 0.1163503963 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.11689219 0.1037024126 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.37931608 0.9290866483E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.61565082 0.8408640946E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.82803957 0.7698174653E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0157752 0.7125647695E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1825815 0.6852422151E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3334450 0.6812614465E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4724901 0.6928024633E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6002470 0.7061145825E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7157654 0.7129650343E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8198104 0.7114163160E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9157858 0.7171582599E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0057811 0.7111663125E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0871516 0.6953869719E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1584074 0.6742869773E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2254569 0.6567222530E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2863146 0.6350484048E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3404241 0.6197880425E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3905116 0.5841073647E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4426491 0.5602837975E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4966980 0.5225128304E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5496676 0.4736529013E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6024073 0.4058166044E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6543843 0.3301221623E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6988505 0.2506545291E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7295581 0.1745047461E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7470818 0.1472977873E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7582985 0.1027770910E-01 after 37 LBFGS steps, step: 0.1437581789 Energy and RMS force= -101.7648332 0.7775852002E-02 after 38 LBFGS steps, step: 0.1311007482 Energy and RMS force= -101.7676388 0.7386144287E-02 after 39 LBFGS steps, step: 0.0849562991 Energy and RMS force= -101.7698927 0.5189280257E-02 after 40 LBFGS steps, step: 0.0614513535 Energy and RMS force= -101.7716417 0.3263795710E-02 after 41 LBFGS steps, step: 0.0634178072 Energy and RMS force= -101.7724144 0.3051460746E-02 after 42 LBFGS steps, step: 0.0508877793 Energy and RMS force= -101.7728539 0.1977366583E-02 after 43 LBFGS steps, step: 0.0280678087 Energy and RMS force= -101.7731193 0.1549204368E-02 after 44 LBFGS steps, step: 0.0196217163 Energy and RMS force= -101.7733829 0.1488333017E-02 after 45 LBFGS steps, step: 0.0334812841 Energy and RMS force= -101.7735070 0.1975985823E-02 after 46 LBFGS steps, step: 0.0322404222 Energy and RMS force= -101.7736209 0.9406943654E-03 after 47 LBFGS steps, step: 0.0078408751 Energy and RMS force= -101.7736946 0.8423716353E-03 after 48 LBFGS steps, step: 0.0122616702 Energy and RMS force= -101.7737629 0.9268418459E-03 after 49 LBFGS steps, step: 0.0161567546 Energy and RMS force= -101.7738332 0.1815667551E-02 after 50 LBFGS steps, step: 0.0369145713 Energy and RMS force= -101.7739210 0.7752165304E-03 after 51 LBFGS steps, step: 0.0183844358 Energy and RMS force= -101.7739581 0.6185030210E-03 after 52 LBFGS steps, step: 0.0071304273 Energy and RMS force= -101.7740108 0.7000611693E-03 after 53 LBFGS steps, step: 0.0180682612 Energy and RMS force= -101.7740317 0.1327913490E-02 after 54 LBFGS steps, step: 0.0255252984 Energy and RMS force= -101.7740694 0.5021773042E-03 after 55 LBFGS steps, step: 0.0050349620 Energy and RMS force= -101.7740851 0.3195304220E-03 after 56 LBFGS steps, step: 0.0062658396 Energy and RMS force= -101.7740956 0.3365481883E-03 after 57 LBFGS steps, step: 0.0071756754 Energy and RMS force= -101.7741084 0.2922097161E-03 after 58 LBFGS steps, step: 0.0096456337 Energy and RMS force= -101.7741034 0.7478466506E-03 after 59 LBFGS steps, step: 0.0110305670 Energy and RMS force= -101.7741149 0.1440976010E-03 after 60 LBFGS steps, step: 0.0044340978 Energy and RMS force= -101.7741160 0.1206082837E-03 after 61 LBFGS steps, step: 0.0008103292 Energy and RMS force= -101.7741192 0.1256524948E-03 after 62 LBFGS steps, step: 0.0037663653 Energy and RMS force= -101.7741205 0.2082896551E-03 after 63 LBFGS steps, step: 0.0038139392 Energy and RMS force= -101.7741218 0.7989912030E-04 after 64 LBFGS steps, step: 0.0027076054 Energy and RMS force= -101.7741218 0.7989912030E-04 after 64 LBFGS steps Qu 7 E= -101.7741218 steps= 64 RMS= 0.79899E-04 Markov E= -101.7741242 t= 778.4 mc> energy for COORDSO= -101.7741242 and Markov energy= -101.7741242 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.1897341 -101.7741218 -101.7741242 3 3 ACC mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -88.05070846 2.310786801 after 0 LBFGS steps Energy and RMS force= -90.65139473 1.624943126 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -93.90016755 0.9090217543 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.76628609 0.5522771492 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.92219438 0.3582918071 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.68623753 0.2464224340 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.22352358 0.1786524168 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.62697362 0.1367529059 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.95080334 0.1111299074 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.22517830 0.9558534427E-01 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.46510651 0.8619699102E-01 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.68068780 0.8154162299E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.87891769 0.7900480926E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0605872 0.7616660747E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2254586 0.7320889487E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3744097 0.7042147538E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5092399 0.6789910843E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6324448 0.6630017558E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7468392 0.6532234705E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8523762 0.6389661293E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9478606 0.6212248559E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0363362 0.6209005945E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1191791 0.6258584890E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1942805 0.6202615762E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2614474 0.6131042388E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3223186 0.5930148200E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3812468 0.5697112412E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4433140 0.5540731557E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5015659 0.5260089514E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5617607 0.4803645181E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6195506 0.4273372490E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6755088 0.3331669058E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7184503 0.2242021519E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7473806 0.1326655527E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7597393 0.1275848487E-01 after 34 LBFGS steps, step: 0.1542144879 Energy and RMS force= -101.7677252 0.8025292105E-02 after 35 LBFGS steps, step: 0.1261781182 Energy and RMS force= -101.7714344 0.6166524182E-02 after 36 LBFGS steps, step: 0.0745212423 Energy and RMS force= -101.7744085 0.5399511164E-02 after 37 LBFGS steps, step: 0.0833764506 Energy and RMS force= -101.7768866 0.5760304732E-02 after 38 LBFGS steps, step: 0.1006243426 Energy and RMS force= -101.7786799 0.4448007074E-02 after 39 LBFGS steps, step: 0.0827589398 Energy and RMS force= -101.7796984 0.3209422423E-02 after 40 LBFGS steps, step: 0.0406105162 Energy and RMS force= -101.7805457 0.2817244152E-02 after 41 LBFGS steps, step: 0.0480817687 Energy and RMS force= -101.7812981 0.3455467024E-02 after 42 LBFGS steps, step: 0.0756732999 Energy and RMS force= -101.7817541 0.2416257743E-02 after 43 LBFGS steps, step: 0.0498317452 Energy and RMS force= -101.7819754 0.1346800988E-02 after 44 LBFGS steps, step: 0.0126327592 Energy and RMS force= -101.7821277 0.1106102075E-02 after 45 LBFGS steps, step: 0.0172395597 Energy and RMS force= -101.7822725 0.1266617347E-02 after 46 LBFGS steps, step: 0.0245486722 Energy and RMS force= -101.7823862 0.1668729163E-02 after 47 LBFGS steps, step: 0.0398961735 Energy and RMS force= -101.7824823 0.8517464638E-03 after 48 LBFGS steps, step: 0.0110418736 Energy and RMS force= -101.7825386 0.7750581104E-03 after 49 LBFGS steps, step: 0.0098261567 Energy and RMS force= -101.7825995 0.7909072841E-03 after 50 LBFGS steps, step: 0.0176791128 Energy and RMS force= -101.7825918 0.1889398735E-02 after 51 LBFGS steps, step: 0.0292738794 Energy and RMS force= -101.7826610 0.4874852950E-03 after 52 LBFGS steps, step: 0.0061603400 Energy and RMS force= -101.7826711 0.3509505711E-03 after 53 LBFGS steps, step: 0.0025012808 Energy and RMS force= -101.7826857 0.3485172756E-03 after 54 LBFGS steps, step: 0.0073495565 Energy and RMS force= -101.7826961 0.3731034226E-03 after 55 LBFGS steps, step: 0.0077726490 Energy and RMS force= -101.7827018 0.2854344208E-03 after 56 LBFGS steps, step: 0.0078686460 Energy and RMS force= -101.7827049 0.1455227720E-03 after 57 LBFGS steps, step: 0.0014768988 Energy and RMS force= -101.7827070 0.1371748245E-03 after 58 LBFGS steps, step: 0.0018930438 Energy and RMS force= -101.7827090 0.1424079203E-03 after 59 LBFGS steps, step: 0.0029573903 Energy and RMS force= -101.7827087 0.2952441705E-03 after 60 LBFGS steps, step: 0.0044243897 Energy and RMS force= -101.7827105 0.6192113215E-04 after 61 LBFGS steps, step: 0.0011873204 Energy and RMS force= -101.7827105 0.6192113215E-04 after 61 LBFGS steps Qu 8 E= -101.7827105 steps= 61 RMS= 0.61921E-04 Markov E= -101.7741218 t= 865.5 mc> energy for COORDSO= -101.7741218 and Markov energy= -101.7741218 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.0000000 -101.7827105 -101.7741218 4 3 ACC mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -86.22022488 2.878252369 after 0 LBFGS steps Energy and RMS force= -89.30324608 1.824756922 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -92.72561215 0.8875482153 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -94.55404473 0.5284708998 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.70521825 0.3518753908 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.49761801 0.2539613765 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.08535504 0.1967291035 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.55404875 0.1622160020 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.94757084 0.1370321217 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.28334066 0.1168377223 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.57325114 0.1017289595 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.82859613 0.9113718757E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.05627222 0.8341490474E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.25948887 0.7709417066E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.44008938 0.7248326155E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.60309871 0.7015923481E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.75161419 0.6854241118E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.88425250 0.6609031346E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0006356 0.6428373486E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1081299 0.6480420799E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2113810 0.6583206828E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3074819 0.6683027951E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3956451 0.6741353056E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4765479 0.6659237103E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5503272 0.6493343727E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6166025 0.6397450112E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6789820 0.6145010651E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7395924 0.6082778618E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7974383 0.5889098697E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8524381 0.5689067520E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9084238 0.5323271549E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9666381 0.4924507986E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0265035 0.4520141277E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0870479 0.3987913014E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1459515 0.3583621756E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2025919 0.3164289276E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2523766 0.2674604494E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2965012 0.2261514926E-01 after 37 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3352004 0.2005846567E-01 after 38 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3687983 0.1989837053E-01 after 39 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3947462 0.1842650775E-01 after 40 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4166025 0.1864634604E-01 after 41 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4358806 0.1455736934E-01 after 42 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4487091 0.1341107661E-01 after 43 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4554390 0.9871646721E-02 after 44 LBFGS steps, step: 0.1251354861 Energy and RMS force= -101.4595518 0.6625175748E-02 after 45 LBFGS steps, step: 0.0598387458 Energy and RMS force= -101.4629787 0.4498955351E-02 after 46 LBFGS steps, step: 0.0960647947 Energy and RMS force= -101.4642542 0.5243900308E-02 after 47 LBFGS steps, step: 0.0632860372 Energy and RMS force= -101.4654363 0.3382669329E-02 after 48 LBFGS steps, step: 0.0447645524 Energy and RMS force= -101.4666823 0.2959773620E-02 after 49 LBFGS steps, step: 0.0744878279 Energy and RMS force= -101.4674944 0.4196493298E-02 after 50 LBFGS steps, step: 0.0698745019 Energy and RMS force= -101.4683758 0.2978171113E-02 after 51 LBFGS steps, step: 0.0629808106 Energy and RMS force= -101.4694033 0.3248991908E-02 after 52 LBFGS steps, step: 0.0821171631 Energy and RMS force= -101.4706643 0.5024844025E-02 after 53 LBFGS steps, step: 0.1203761120 Energy and RMS force= -101.4722812 0.6125853849E-02 after 54 LBFGS steps, step: 0.1571463819 Energy and RMS force= -101.4741387 0.6716419202E-02 after 55 LBFGS steps, step: 0.1341046977 Energy and RMS force= -101.4762549 0.4470346632E-02 after 56 LBFGS steps, step: 0.0694503982 Energy and RMS force= -101.4773703 0.3462923913E-02 after 57 LBFGS steps, step: 0.0490579322 Energy and RMS force= -101.4780507 0.2973065274E-02 after 58 LBFGS steps, step: 0.0478328338 Energy and RMS force= -101.4786753 0.3673253498E-02 after 59 LBFGS steps, step: 0.0869960733 Energy and RMS force= -101.4790570 0.4529759031E-02 after 60 LBFGS steps, step: 0.0646923008 Energy and RMS force= -101.4795486 0.1924737799E-02 after 61 LBFGS steps, step: 0.0247080797 Energy and RMS force= -101.4797988 0.1505030110E-02 after 62 LBFGS steps, step: 0.0204908389 Energy and RMS force= -101.4801634 0.1746910277E-02 after 63 LBFGS steps, step: 0.0482669667 Energy and RMS force= -101.4802713 0.3426364227E-02 after 64 LBFGS steps, step: 0.0544812440 Energy and RMS force= -101.4805247 0.1064934481E-02 after 65 LBFGS steps, step: 0.0109550736 Energy and RMS force= -101.4805872 0.7120005550E-03 after 66 LBFGS steps, step: 0.0079060929 Energy and RMS force= -101.4806513 0.8507878134E-03 after 67 LBFGS steps, step: 0.0145390614 Energy and RMS force= -101.4807181 0.9565117213E-03 after 68 LBFGS steps, step: 0.0214045516 Energy and RMS force= -101.4807533 0.9263053805E-03 after 69 LBFGS steps, step: 0.0230490937 Energy and RMS force= -101.4807820 0.4044022105E-03 after 70 LBFGS steps, step: 0.0044299845 Energy and RMS force= -101.4807973 0.3909239559E-03 after 71 LBFGS steps, step: 0.0049940293 Energy and RMS force= -101.4808141 0.4306674531E-03 after 72 LBFGS steps, step: 0.0083028308 Energy and RMS force= -101.4808245 0.8304578588E-03 after 73 LBFGS steps, step: 0.0166351713 Energy and RMS force= -101.4808426 0.3016370866E-03 after 74 LBFGS steps, step: 0.0056882308 Energy and RMS force= -101.4808494 0.2528621801E-03 after 75 LBFGS steps, step: 0.0034931127 Energy and RMS force= -101.4808596 0.3203379487E-03 after 76 LBFGS steps, step: 0.0083000997 Energy and RMS force= -101.4808689 0.5920457148E-03 after 77 LBFGS steps, step: 0.0136978858 Energy and RMS force= -101.4808796 0.2923703409E-03 after 78 LBFGS steps, step: 0.0072851907 Energy and RMS force= -101.4808869 0.2188939271E-03 after 79 LBFGS steps, step: 0.0060686821 Energy and RMS force= -101.4808930 0.2775088905E-03 after 80 LBFGS steps, step: 0.0066384764 Energy and RMS force= -101.4809007 0.4685081433E-03 after 81 LBFGS steps, step: 0.0130977950 Energy and RMS force= -101.4809093 0.2750198156E-03 after 82 LBFGS steps, step: 0.0080281873 Energy and RMS force= -101.4809171 0.2494935415E-03 after 83 LBFGS steps, step: 0.0077153683 Energy and RMS force= -101.4809235 0.4090231286E-03 after 84 LBFGS steps, step: 0.0104625280 Energy and RMS force= -101.4809301 0.3198289012E-03 after 85 LBFGS steps, step: 0.0080896066 Energy and RMS force= -101.4809360 0.2298277462E-03 after 86 LBFGS steps, step: 0.0073098411 Energy and RMS force= -101.4809411 0.2582252483E-03 after 87 LBFGS steps, step: 0.0084739466 Energy and RMS force= -101.4809447 0.2207901501E-03 after 88 LBFGS steps, step: 0.0045656753 Energy and RMS force= -101.4809484 0.1891130992E-03 after 89 LBFGS steps, step: 0.0049158474 Energy and RMS force= -101.4809512 0.2501313612E-03 after 90 LBFGS steps, step: 0.0080037567 Energy and RMS force= -101.4809528 0.1256204829E-03 after 91 LBFGS steps, step: 0.0029721598 Energy and RMS force= -101.4809534 0.7390994511E-04 after 92 LBFGS steps, step: 0.0008578885 Energy and RMS force= -101.4809534 0.7390994511E-04 after 92 LBFGS steps Qu 9 E= -101.4809534 steps= 92 RMS= 0.73910E-04 Markov E= -101.7827105 t= 1004.6 mc> energy for COORDSO= -101.7827105 and Markov energy= -101.7827105 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.6652823 -101.4809534 -101.7827105 5 4 REJ mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -86.47229722 2.571719943 after 0 LBFGS steps Energy and RMS force= -89.35778697 1.784815508 after 1 LBFGS steps, step: 0.1000000000 Energy and RMS force= -92.85019675 0.9439819457 after 2 LBFGS steps, step: 0.2000000000 Energy and RMS force= -94.77069338 0.5555170672 after 3 LBFGS steps, step: 0.2000000000 Energy and RMS force= -95.94541179 0.3596524939 after 4 LBFGS steps, step: 0.2000000000 Energy and RMS force= -96.73316588 0.2514561767 after 5 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.30006833 0.1863456450 after 6 LBFGS steps, step: 0.2000000000 Energy and RMS force= -97.73113460 0.1447052384 after 7 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.07565208 0.1178210394 after 8 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.36580438 0.1010334668 after 9 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.62000861 0.8896796642E-01 after 10 LBFGS steps, step: 0.2000000000 Energy and RMS force= -98.84296837 0.7889998517E-01 after 11 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.03703910 0.7067432486E-01 after 12 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.20596102 0.6560154753E-01 after 13 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.35870833 0.6394690307E-01 after 14 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.50122805 0.6373062368E-01 after 15 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.63251399 0.6383030907E-01 after 16 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.75159712 0.6389881907E-01 after 17 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.85967667 0.6445598800E-01 after 18 LBFGS steps, step: 0.2000000000 Energy and RMS force= -99.95927541 0.6455125122E-01 after 19 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.0513523 0.6578269737E-01 after 20 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.1395529 0.6730514928E-01 after 21 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.2247372 0.6963039158E-01 after 22 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3055948 0.7065653286E-01 after 23 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.3805114 0.6987970752E-01 after 24 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.4492946 0.6699870394E-01 after 25 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5127269 0.6549249253E-01 after 26 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.5713313 0.6176947669E-01 after 27 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6297830 0.5833810263E-01 after 28 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.6911527 0.5460204587E-01 after 29 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.7525449 0.4987393146E-01 after 30 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8139379 0.4512765761E-01 after 31 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.8747834 0.4000207653E-01 after 32 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9332428 0.3601682063E-01 after 33 LBFGS steps, step: 0.2000000000 Energy and RMS force= -100.9901612 0.3301214896E-01 after 34 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0429310 0.2969145633E-01 after 35 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.0935259 0.2758834702E-01 after 36 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1385020 0.2571867229E-01 after 37 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.1817947 0.2411895525E-01 after 38 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2170988 0.2358494184E-01 after 39 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2476594 0.2111526984E-01 after 40 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2669560 0.2003386045E-01 after 41 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2830618 0.1702210131E-01 after 42 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.2945452 0.1325471003E-01 after 43 LBFGS steps, step: 0.0980498135 Energy and RMS force= -101.3103395 0.1345249019E-01 after 44 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3212436 0.1464024365E-01 after 45 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3308501 0.1538619804E-01 after 46 LBFGS steps, step: 0.1996382192 Energy and RMS force= -101.3397939 0.9198845474E-02 after 47 LBFGS steps, step: 0.1224544611 Energy and RMS force= -101.3451828 0.8045945465E-02 after 48 LBFGS steps, step: 0.0968605529 Energy and RMS force= -101.3510815 0.8230131072E-02 after 49 LBFGS steps, step: 0.1676660067 Energy and RMS force= -101.3563682 0.1134982973E-01 after 50 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3663568 0.1562570041E-01 after 51 LBFGS steps, step: 0.2000000000 Search direction has positive projection onto gradient - reversing step Energy and RMS force= -101.3765212 0.2424406322E-01 after 52 LBFGS steps, step: 0.2000000000 Search direction has positive projection onto gradient - reversing step Energy and RMS force= -101.3862274 0.3167725039E-01 after 53 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.3941290 0.3562318320E-01 after 54 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4072210 0.3455018731E-01 after 55 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4329906 0.3366853629E-01 after 56 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.4676142 0.3144354541E-01 after 57 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5063463 0.2985442993E-01 after 58 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5490995 0.2655133849E-01 after 59 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.5806204 0.2501024571E-01 after 60 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6157622 0.2272302983E-01 after 61 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6513750 0.2286475628E-01 after 62 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6760283 0.2050198792E-01 after 63 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.6997879 0.1822923391E-01 after 64 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7224800 0.1529745442E-01 after 65 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7396408 0.1287906319E-01 after 66 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7514332 0.1083717949E-01 after 67 LBFGS steps, step: 0.2000000000 Energy and RMS force= -101.7600404 0.1061263356E-01 after 68 LBFGS steps, step: 0.1551213392 Energy and RMS force= -101.7674196 0.7559619145E-02 after 69 LBFGS steps, step: 0.1336585332 Energy and RMS force= -101.7718979 0.6371456226E-02 after 70 LBFGS steps, step: 0.1125252349 Energy and RMS force= -101.7746443 0.5908685889E-02 after 71 LBFGS steps, step: 0.0992448888 Energy and RMS force= -101.7764492 0.4482211919E-02 after 72 LBFGS steps, step: 0.0683410423 Energy and RMS force= -101.7775675 0.3437298215E-02 after 73 LBFGS steps, step: 0.0635520425 Energy and RMS force= -101.7782115 0.2749358007E-02 after 74 LBFGS steps, step: 0.0381430055 Energy and RMS force= -101.7786342 0.1774912587E-02 after 75 LBFGS steps, step: 0.0315079817 Energy and RMS force= -101.7789230 0.1478073386E-02 after 76 LBFGS steps, step: 0.0316616586 Energy and RMS force= -101.7790501 0.1779200258E-02 after 77 LBFGS steps, step: 0.0304991849 Energy and RMS force= -101.7791484 0.8533159602E-03 after 78 LBFGS steps, step: 0.0098468528 Energy and RMS force= -101.7791959 0.7551931824E-03 after 79 LBFGS steps, step: 0.0070822486 Energy and RMS force= -101.7792536 0.6942530078E-03 after 80 LBFGS steps, step: 0.0139659392 Energy and RMS force= -101.7792879 0.1025827800E-02 after 81 LBFGS steps, step: 0.0203326600 Energy and RMS force= -101.7793173 0.4244055652E-03 after 82 LBFGS steps, step: 0.0078107412 Energy and RMS force= -101.7793256 0.2663165119E-03 after 83 LBFGS steps, step: 0.0027904076 Energy and RMS force= -101.7793319 0.2302725403E-03 after 84 LBFGS steps, step: 0.0037514923 Energy and RMS force= -101.7793361 0.2822495509E-03 after 85 LBFGS steps, step: 0.0052664374 Energy and RMS force= -101.7793391 0.1408150439E-03 after 86 LBFGS steps, step: 0.0027357596 Energy and RMS force= -101.7793404 0.1105353403E-03 after 87 LBFGS steps, step: 0.0013125093 Energy and RMS force= -101.7793416 0.1057011010E-03 after 88 LBFGS steps, step: 0.0020782470 Energy and RMS force= -101.7793422 0.1309164975E-03 after 89 LBFGS steps, step: 0.0022993677 Energy and RMS force= -101.7793427 0.5257496445E-04 after 90 LBFGS steps, step: 0.0005769167 Energy and RMS force= -101.7793427 0.5257496445E-04 after 90 LBFGS steps Qu 10 E= -101.7793427 steps= 90 RMS= 0.52575E-04 Markov E= -101.7827105 t= 1144.0 mc> energy for COORDSO= -101.7827105 and Markov energy= -101.7827105 JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1 0.7692036 -101.7793427 -101.7827105 5 5 REJ Acceptance ratio for run= 0.00000 Step= 0.55000 Angular step factor= 0.00000 T= 0.01000 Tightly converging the SAVE lowest energy minima found NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.7827105 0.6192113328E-04 after 0 LBFGS steps Energy and RMS force= -101.7827105 0.6191502479E-04 after 1 LBFGS steps, step: 0.0000000690 Energy and RMS force= -101.7827111 0.5432806503E-04 after 2 LBFGS steps, step: 0.0011996313 Energy and RMS force= -101.7827113 0.7901904835E-04 after 3 LBFGS steps, step: 0.0009015064 Energy and RMS force= -101.7827115 0.4236298019E-04 after 4 LBFGS steps, step: 0.0007496756 Energy and RMS force= -101.7827116 0.4164180862E-04 after 5 LBFGS steps, step: 0.0004634356 Energy and RMS force= -101.7827119 0.4578602813E-04 after 6 LBFGS steps, step: 0.0012041605 Energy and RMS force= -101.7827119 0.1066609308E-03 after 7 LBFGS steps, step: 0.0015148400 Energy and RMS force= -101.7827121 0.3573260717E-04 after 8 LBFGS steps, step: 0.0002477816 Energy and RMS force= -101.7827122 0.2215758425E-04 after 9 LBFGS steps, step: 0.0002644026 Energy and RMS force= -101.7827122 0.2882948250E-04 after 10 LBFGS steps, step: 0.0005989116 Energy and RMS force= -101.7827123 0.2752418643E-04 after 11 LBFGS steps, step: 0.0007636914 Energy and RMS force= -101.7827123 0.9160098066E-04 after 12 LBFGS steps, step: 0.0015616239 Energy and RMS force= -101.7827124 0.1556869726E-04 after 13 LBFGS steps, step: 0.0002307218 Energy and RMS force= -101.7827124 0.1149735112E-04 after 14 LBFGS steps, step: 0.0001302440 Energy and RMS force= -101.7827125 0.1197947043E-04 after 15 LBFGS steps, step: 0.0003588974 Energy and RMS force= -101.7827125 0.1729617198E-04 after 16 LBFGS steps, step: 0.0004022039 Energy and RMS force= -101.7827125 0.1767571244E-04 after 17 LBFGS steps, step: 0.0006312327 Energy and RMS force= -101.7827125 0.7134613405E-05 after 18 LBFGS steps, step: 0.0001339909 Energy and RMS force= -101.7827125 0.6004339014E-05 after 19 LBFGS steps, step: 0.0000849146 Energy and RMS force= -101.7827125 0.7092468438E-05 after 20 LBFGS steps, step: 0.0001469740 Energy and RMS force= -101.7827125 0.8281090104E-05 after 21 LBFGS steps, step: 0.0001906360 Energy and RMS force= -101.7827125 0.2774368846E-05 after 22 LBFGS steps, step: 0.0000403222 Energy and RMS force= -101.7827125 0.2209583944E-05 after 23 LBFGS steps, step: 0.0000211076 Energy and RMS force= -101.7827125 0.2543664288E-05 after 24 LBFGS steps, step: 0.0000475123 Energy and RMS force= -101.7827125 0.4610337863E-05 after 25 LBFGS steps, step: 0.0000725364 Energy and RMS force= -101.7827125 0.1517604278E-05 after 26 LBFGS steps, step: 0.0000317815 Energy and RMS force= -101.7827125 0.9505216444E-06 after 27 LBFGS steps, step: 0.0000120742 Energy and RMS force= -101.7827125 0.9505216444E-06 after 27 LBFGS steps Final Quench 1 energy= -101.7827125 steps= 27 RMS force= 0.9505216E-06 time= 1168.05 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.7793427 0.5257496248E-04 after 0 LBFGS steps Energy and RMS force= -101.7793427 0.5256883292E-04 after 1 LBFGS steps, step: 0.0000000498 Energy and RMS force= -101.7793430 0.4017989409E-04 after 2 LBFGS steps, step: 0.0006923989 Energy and RMS force= -101.7793431 0.4360043369E-04 after 3 LBFGS steps, step: 0.0004980042 Energy and RMS force= -101.7793432 0.4197072016E-04 after 4 LBFGS steps, step: 0.0008240292 Energy and RMS force= -101.7793433 0.2783115332E-04 after 5 LBFGS steps, step: 0.0003169529 Energy and RMS force= -101.7793434 0.2860807117E-04 after 6 LBFGS steps, step: 0.0006422106 Energy and RMS force= -101.7793435 0.2899945448E-04 after 7 LBFGS steps, step: 0.0006742230 Energy and RMS force= -101.7793435 0.5111586633E-04 after 8 LBFGS steps, step: 0.0010171409 Energy and RMS force= -101.7793435 0.1244728240E-04 after 9 LBFGS steps, step: 0.0002907056 Energy and RMS force= -101.7793435 0.1020691825E-04 after 10 LBFGS steps, step: 0.0000782154 Energy and RMS force= -101.7793436 0.9718168260E-05 after 11 LBFGS steps, step: 0.0002558394 Energy and RMS force= -101.7793436 0.2841664064E-04 after 12 LBFGS steps, step: 0.0003000270 Energy and RMS force= -101.7793436 0.5940951492E-05 after 13 LBFGS steps, step: 0.0000781896 Energy and RMS force= -101.7793436 0.4010702367E-05 after 14 LBFGS steps, step: 0.0000382456 Energy and RMS force= -101.7793436 0.4184267559E-05 after 15 LBFGS steps, step: 0.0001006138 Energy and RMS force= -101.7793436 0.3907871963E-05 after 16 LBFGS steps, step: 0.0000924561 Energy and RMS force= -101.7793436 0.1546407679E-04 after 17 LBFGS steps, step: 0.0001812836 Energy and RMS force= -101.7793436 0.1799785653E-05 after 18 LBFGS steps, step: 0.0000711712 Energy and RMS force= -101.7793436 0.1380554833E-05 after 19 LBFGS steps, step: 0.0000112398 Energy and RMS force= -101.7793436 0.1361287835E-05 after 20 LBFGS steps, step: 0.0000356212 Energy and RMS force= -101.7793436 0.3629356065E-05 after 21 LBFGS steps, step: 0.0000365992 Energy and RMS force= -101.7793436 0.8638535635E-06 after 22 LBFGS steps, step: 0.0000097152 Energy and RMS force= -101.7793436 0.8638535635E-06 after 22 LBFGS steps Final Quench 2 energy= -101.7793436 steps= 22 RMS force= 0.8638536E-06 time= 1188.61 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.7207624 0.8922375741E-04 after 0 LBFGS steps Energy and RMS force= -101.7207624 0.8921523732E-04 after 1 LBFGS steps, step: 0.0000001433 Energy and RMS force= -101.7207640 0.6981560541E-04 after 2 LBFGS steps, step: 0.0026057113 Energy and RMS force= -101.7207641 0.1850335644E-03 after 3 LBFGS steps, step: 0.0017168108 Energy and RMS force= -101.7207647 0.6874626389E-04 after 4 LBFGS steps, step: 0.0003576845 Energy and RMS force= -101.7207649 0.4318893800E-04 after 5 LBFGS steps, step: 0.0005016442 Energy and RMS force= -101.7207652 0.5770307325E-04 after 6 LBFGS steps, step: 0.0010977578 Energy and RMS force= -101.7207655 0.5622422440E-04 after 7 LBFGS steps, step: 0.0012673439 Energy and RMS force= -101.7207654 0.1412125415E-03 after 8 LBFGS steps, step: 0.0022440361 Energy and RMS force= -101.7207657 0.2992000356E-04 after 9 LBFGS steps, step: 0.0007105885 Energy and RMS force= -101.7207658 0.2623632754E-04 after 10 LBFGS steps, step: 0.0001753092 Energy and RMS force= -101.7207659 0.3105186885E-04 after 11 LBFGS steps, step: 0.0006470646 Energy and RMS force= -101.7207660 0.2946800530E-04 after 12 LBFGS steps, step: 0.0008912547 Energy and RMS force= -101.7207658 0.1266446858E-03 after 13 LBFGS steps, step: 0.0019738460 Energy and RMS force= -101.7207661 0.1892211639E-04 after 14 LBFGS steps, step: 0.0006116353 Energy and RMS force= -101.7207661 0.1445856690E-04 after 15 LBFGS steps, step: 0.0001066596 Energy and RMS force= -101.7207662 0.1546130672E-04 after 16 LBFGS steps, step: 0.0005398617 Energy and RMS force= -101.7207662 0.2014394484E-04 after 17 LBFGS steps, step: 0.0004481073 Energy and RMS force= -101.7207662 0.1556053543E-04 after 18 LBFGS steps, step: 0.0006232473 Energy and RMS force= -101.7207662 0.7058877704E-05 after 19 LBFGS steps, step: 0.0001016656 Energy and RMS force= -101.7207662 0.6375260935E-05 after 20 LBFGS steps, step: 0.0000861320 Energy and RMS force= -101.7207662 0.8565051977E-05 after 21 LBFGS steps, step: 0.0001538570 Energy and RMS force= -101.7207662 0.6947462370E-05 after 22 LBFGS steps, step: 0.0002000593 Energy and RMS force= -101.7207662 0.4040484345E-05 after 23 LBFGS steps, step: 0.0000570934 Energy and RMS force= -101.7207662 0.3683163953E-05 after 24 LBFGS steps, step: 0.0000836816 Energy and RMS force= -101.7207662 0.4906621299E-05 after 25 LBFGS steps, step: 0.0000911550 Energy and RMS force= -101.7207662 0.2865778067E-05 after 26 LBFGS steps, step: 0.0000876006 Energy and RMS force= -101.7207662 0.2351991053E-05 after 27 LBFGS steps, step: 0.0000554939 Energy and RMS force= -101.7207662 0.3000508633E-05 after 28 LBFGS steps, step: 0.0000733030 Energy and RMS force= -101.7207662 0.2461542926E-05 after 29 LBFGS steps, step: 0.0000472500 Energy and RMS force= -101.7207662 0.1257670962E-05 after 30 LBFGS steps, step: 0.0000142625 Energy and RMS force= -101.7207662 0.1120895276E-05 after 31 LBFGS steps, step: 0.0000199642 Energy and RMS force= -101.7207662 0.1252736485E-05 after 32 LBFGS steps, step: 0.0000224532 Energy and RMS force= -101.7207662 0.2459039521E-05 after 33 LBFGS steps, step: 0.0000464077 Energy and RMS force= -101.7207662 0.5857423235E-06 after 34 LBFGS steps, step: 0.0000085528 Energy and RMS force= -101.7207662 0.5857423235E-06 after 34 LBFGS steps Final Quench 3 energy= -101.7207662 steps= 34 RMS force= 0.5857423E-06 time= 1222.96 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.5728423 0.6157481171E-04 after 0 LBFGS steps Energy and RMS force= -101.5728423 0.6156579643E-04 after 1 LBFGS steps, step: 0.0000000682 Energy and RMS force= -101.5728427 0.4652368500E-04 after 2 LBFGS steps, step: 0.0007521177 Energy and RMS force= -101.5728428 0.4080494731E-04 after 3 LBFGS steps, step: 0.0005430869 Energy and RMS force= -101.5728428 0.1154891769E-03 after 4 LBFGS steps, step: 0.0010520991 Energy and RMS force= -101.5728430 0.2586955699E-04 after 5 LBFGS steps, step: 0.0002782196 Energy and RMS force= -101.5728430 0.2063817577E-04 after 6 LBFGS steps, step: 0.0000993932 Energy and RMS force= -101.5728431 0.2132314103E-04 after 7 LBFGS steps, step: 0.0004915851 Energy and RMS force= -101.5728431 0.3188665020E-04 after 8 LBFGS steps, step: 0.0004362811 Energy and RMS force= -101.5728431 0.1296699009E-04 after 9 LBFGS steps, step: 0.0003297566 Energy and RMS force= -101.5728432 0.9903183091E-05 after 10 LBFGS steps, step: 0.0001570853 Energy and RMS force= -101.5728432 0.1170887005E-04 after 11 LBFGS steps, step: 0.0002111088 Energy and RMS force= -101.5728432 0.2160203030E-04 after 12 LBFGS steps, step: 0.0003528952 Energy and RMS force= -101.5728432 0.8729270816E-05 after 13 LBFGS steps, step: 0.0000844672 Energy and RMS force= -101.5728432 0.7076880470E-05 after 14 LBFGS steps, step: 0.0001083327 Energy and RMS force= -101.5728432 0.8417166344E-05 after 15 LBFGS steps, step: 0.0001502706 Energy and RMS force= -101.5728432 0.1013605256E-04 after 16 LBFGS steps, step: 0.0003471495 Energy and RMS force= -101.5728432 0.3957846693E-04 after 17 LBFGS steps, step: 0.0008221355 Energy and RMS force= -101.5728432 0.8451165090E-05 after 18 LBFGS steps, step: 0.0001762686 Energy and RMS force= -101.5728432 0.6383140331E-05 after 19 LBFGS steps, step: 0.0000642844 Energy and RMS force= -101.5728432 0.8041615212E-05 after 20 LBFGS steps, step: 0.0003028375 Energy and RMS force= -101.5728433 0.8716881606E-05 after 21 LBFGS steps, step: 0.0003987170 Energy and RMS force= -101.5728432 0.4424637748E-04 after 22 LBFGS steps, step: 0.0010105407 Energy and RMS force= -101.5728433 0.5862264899E-05 after 23 LBFGS steps, step: 0.0003241555 Energy and RMS force= -101.5728433 0.4428250971E-05 after 24 LBFGS steps, step: 0.0000353540 Energy and RMS force= -101.5728433 0.4848779168E-05 after 25 LBFGS steps, step: 0.0001868718 Energy and RMS force= -101.5728433 0.9065196161E-05 after 26 LBFGS steps, step: 0.0002076321 Energy and RMS force= -101.5728433 0.4005959947E-05 after 27 LBFGS steps, step: 0.0001615140 Energy and RMS force= -101.5728433 0.3101878749E-05 after 28 LBFGS steps, step: 0.0000918151 Energy and RMS force= -101.5728433 0.3846990894E-05 after 29 LBFGS steps, step: 0.0001076064 Energy and RMS force= -101.5728433 0.8021120087E-05 after 30 LBFGS steps, step: 0.0001849317 Energy and RMS force= -101.5728433 0.3074104996E-05 after 31 LBFGS steps, step: 0.0000421029 Energy and RMS force= -101.5728433 0.2294349440E-05 after 32 LBFGS steps, step: 0.0000372346 Energy and RMS force= -101.5728433 0.2596563146E-05 after 33 LBFGS steps, step: 0.0000583598 Energy and RMS force= -101.5728433 0.2917002616E-05 after 34 LBFGS steps, step: 0.0001023564 Energy and RMS force= -101.5728433 0.6630904867E-05 after 35 LBFGS steps, step: 0.0001697627 Energy and RMS force= -101.5728433 0.1449448473E-05 after 36 LBFGS steps, step: 0.0000532201 Energy and RMS force= -101.5728433 0.1258029076E-05 after 37 LBFGS steps, step: 0.0000105298 Energy and RMS force= -101.5728433 0.1597608025E-05 after 38 LBFGS steps, step: 0.0000390860 Energy and RMS force= -101.5728433 0.2859806951E-05 after 39 LBFGS steps, step: 0.0000620407 Energy and RMS force= -101.5728433 0.1143631823E-05 after 40 LBFGS steps, step: 0.0000446939 Energy and RMS force= -101.5728433 0.8013499273E-06 after 41 LBFGS steps, step: 0.0000192952 Energy and RMS force= -101.5728433 0.8013499273E-06 after 41 LBFGS steps Final Quench 4 energy= -101.5728433 steps= 41 RMS force= 0.8013499E-06 time= 1263.15 mylbfgs> Resetting LBFGS minimiser Energy and RMS force= -101.4809534 0.7390994517E-04 after 0 LBFGS steps Energy and RMS force= -101.4809534 0.7389748881E-04 after 1 LBFGS steps, step: 0.0000000983 Energy and RMS force= -101.4809540 0.6458839514E-04 after 2 LBFGS steps, step: 0.0009627387 Energy and RMS force= -101.4809543 0.6219255102E-04 after 3 LBFGS steps, step: 0.0007941694 Energy and RMS force= -101.4809544 0.1589942652E-03 after 4 LBFGS steps, step: 0.0019364547 Energy and RMS force= -101.4809548 0.4000165357E-04 after 5 LBFGS steps, step: 0.0004019866 Energy and RMS force= -101.4809548 0.2964121933E-04 after 6 LBFGS steps, step: 0.0002068543 Energy and RMS force= -101.4809550 0.3623497671E-04 after 7 LBFGS steps, step: 0.0007601491 Energy and RMS force= -101.4809550 0.8880366751E-04 after 8 LBFGS steps, step: 0.0010825452 Energy and RMS force= -101.4809551 0.2791803119E-04 after 9 LBFGS steps, step: 0.0001702904 Energy and RMS force= -101.4809551 0.1732288248E-04 after 10 LBFGS steps, step: 0.0001880148 Energy and RMS force= -101.4809552 0.2127992010E-04 after 11 LBFGS steps, step: 0.0003945231 Energy and RMS force= -101.4809552 0.2043580623E-04 after 12 LBFGS steps, step: 0.0004791264 Energy and RMS force= -101.4809553 0.4541446391E-04 after 13 LBFGS steps, step: 0.0009374590 Energy and RMS force= -101.4809553 0.1617073376E-04 after 14 LBFGS steps, step: 0.0003408329 Energy and RMS force= -101.4809553 0.9268041103E-05 after 15 LBFGS steps, step: 0.0001922162 Energy and RMS force= -101.4809553 0.7225963389E-05 after 16 LBFGS steps, step: 0.0001224325 Energy and RMS force= -101.4809553 0.8741026045E-05 after 17 LBFGS steps, step: 0.0002617452 Energy and RMS force= -101.4809553 0.2662288449E-04 after 18 LBFGS steps, step: 0.0003819665 Energy and RMS force= -101.4809553 0.6829182294E-05 after 19 LBFGS steps, step: 0.0000753700 Energy and RMS force= -101.4809553 0.4607897050E-05 after 20 LBFGS steps, step: 0.0000573508 Energy and RMS force= -101.4809553 0.5986165593E-05 after 21 LBFGS steps, step: 0.0001500337 Energy and RMS force= -101.4809553 0.6695843754E-05 after 22 LBFGS steps, step: 0.0001791470 Energy and RMS force= -101.4809553 0.2660292977E-04 after 23 LBFGS steps, step: 0.0004475997 Energy and RMS force= -101.4809553 0.4881196440E-05 after 24 LBFGS steps, step: 0.0001230030 Energy and RMS force= -101.4809553 0.3715713990E-05 after 25 LBFGS steps, step: 0.0000322821 Energy and RMS force= -101.4809554 0.4937610200E-05 after 26 LBFGS steps, step: 0.0001358981 Energy and RMS force= -101.4809554 0.6439228842E-05 after 27 LBFGS steps, step: 0.0001809796 Energy and RMS force= -101.4809554 0.8548844234E-05 after 28 LBFGS steps, step: 0.0003777806 Energy and RMS force= -101.4809554 0.3299768791E-05 after 29 LBFGS steps, step: 0.0000451131 Energy and RMS force= -101.4809554 0.3400076714E-05 after 30 LBFGS steps, step: 0.0000450746 Energy and RMS force= -101.4809554 0.3581786399E-05 after 31 LBFGS steps, step: 0.0000830516 Energy and RMS force= -101.4809554 0.1119667262E-04 after 32 LBFGS steps, step: 0.0001972076 Energy and RMS force= -101.4809554 0.2360613210E-05 after 33 LBFGS steps, step: 0.0000329024 Energy and RMS force= -101.4809554 0.1651627261E-05 after 34 LBFGS steps, step: 0.0000201546 Energy and RMS force= -101.4809554 0.2008367974E-05 after 35 LBFGS steps, step: 0.0000591667 Energy and RMS force= -101.4809554 0.2234285488E-05 after 36 LBFGS steps, step: 0.0000652843 Energy and RMS force= -101.4809554 0.6756794897E-05 after 37 LBFGS steps, step: 0.0001526789 Energy and RMS force= -101.4809554 0.1352027859E-05 after 38 LBFGS steps, step: 0.0000397774 Energy and RMS force= -101.4809554 0.1131003590E-05 after 39 LBFGS steps, step: 0.0000109425 Energy and RMS force= -101.4809554 0.1304093436E-05 after 40 LBFGS steps, step: 0.0000361227 Energy and RMS force= -101.4809554 0.3012155141E-05 after 41 LBFGS steps, step: 0.0000540945 Energy and RMS force= -101.4809554 0.8594112624E-06 after 42 LBFGS steps, step: 0.0000172729 Energy and RMS force= -101.4809554 0.8594112624E-06 after 42 LBFGS steps Final Quench 5 energy= -101.4809554 steps= 42 RMS force= 0.8594113E-06 time= 1306.14 After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable): Lowest Minimum 1 Energy= -101.7827125 Lowest Minimum 2 Energy= -101.7793436 Lowest Minimum 3 Energy= -101.7207662 Lowest Minimum 4 Energy= -101.5728433 Lowest Minimum 5 Energy= -101.4809554 time elapsed 1306.1 seconds Number of potential calls 988