   5 atoms,Iteration (fs) =    0.1000000000E+01, Etot,Ep,Ek (eV) =   -0.2193369388E+03  -0.2196929065E+03   0.3559676818E+00, SCF =    19
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1000000000E+01   0.55078E+03   0.30000E+03   0.55078E+03   0.10000E+03   0.55078E+03           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.536749759840487         0.405485827183722         0.359205635300584     1  1  1
   1         0.393813839436438         0.479556155646082         0.437710855906835     1  1  1
   1         0.554700132552910         0.568042246336302         0.445332381997283     1  1  1
   1         0.527004617781641         0.415257678557643         0.537980454922025     1  1  1
   6         0.504333249513370         0.468337991259214         0.446315171722767     1  1  1
 Force (eV/Angstrom)
   1         0.046108800185045        -0.541030624050995        -0.582488361151274
   1        -0.557355742114270        -0.117761039586375        -0.114745145937041
   1         0.336673769321572         0.649100915564952         0.057748752039102
   1        -0.123335960183960         0.122383035499940        -0.332495374793973
   6         0.301171890086218        -0.108713996525315         0.974385263713461
 Velocity (bohr/fs)
   1        -0.026959734933354        -0.021090037277779        -0.020571502066197
   1        -0.008675190110071        -0.013380284647213        -0.013286046642158
   1         0.046233495196403         0.043110284650326         0.049057357629906
   1        -0.021196186597569        -0.022972525619434        -0.019711232409968
   6         0.020230705345874         0.020545060878915         0.019722979809907
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2000000000E+01, Etot,Ep,Ek (eV) =   -0.2193335768E+03  -0.2196284234E+03   0.2948465959E+00, SCF =    13
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2000000000E+01   0.45621E+03   0.30000E+03   0.50349E+03   0.10000E+03   0.10070E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.535301044533513         0.404628726580084         0.358395815983464     1  1  1
   1         0.393621517419104         0.478904461658483         0.437062705379414     1  1  1
   1         0.556985572405511         0.570012886036490         0.447900747134687     1  1  1
   1         0.525941992219892         0.413983452594132         0.537096513002885     1  1  1
   6         0.505391715644963         0.469429555601790         0.447319730288382     1  1  1
 Force (eV/Angstrom)
   1        -0.017249394075827        -0.883140705703247        -0.904328405082176
   1        -0.858522199390647        -0.256137143463429        -0.215172455073849
   1         0.535107589166688         1.016028716751168         0.115914290393183
   1        -0.222039257230398         0.216509317338566        -0.594644756287385
   6         0.563026675811478        -0.086912727678058         1.603690196076415
 Velocity (bohr/fs)
   1        -0.027220744858269        -0.008209562522390        -0.007124450139752
   1         0.004130277674071        -0.009998678791764        -0.010302209485492
   1         0.038348939774152         0.028050537451792         0.047486716241991
   1        -0.018072547835784        -0.026037532128366        -0.011326001782440
   6         0.019574764678895         0.020693544721653         0.017766178904018
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3000000000E+01, Etot,Ep,Ek (eV) =   -0.2193322936E+03  -0.2195840506E+03   0.2517569643E+00, SCF =    14
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3000000000E+01   0.38954E+03   0.30000E+03   0.46551E+03   0.10000E+03   0.13965E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.533868840273196         0.404616964504438         0.358451615970082     1  1  1
   1         0.394250969200209         0.478497941055400         0.436620517010981     1  1  1
   1         0.558758809549277         0.571010987369609         0.450358159606246     1  1  1
   1         0.525091901690953         0.412501984832759         0.536781762515770     1  1  1
   6         0.506404953387830         0.470528101714150         0.448195463122105     1  1  1
 Force (eV/Angstrom)
   1        -0.153901050529611        -1.032803289506727        -0.986441912480059
   1        -0.924885800900154        -0.395864890975053        -0.294449599517228
   1         0.597607414425855         1.118485465292351         0.163119964557470
   1        -0.258766110564137         0.171472527657368        -0.617160943701868
   6         0.737217358541177         0.145545192666423         1.742396967400154
 Velocity (bohr/fs)
   1        -0.025672827880124         0.009118597192284         0.009976034075024
   1         0.020259756793882        -0.004101849126968        -0.005693091276320
   1         0.028104451134333         0.008745587645243         0.044963077686930
   1        -0.013724053189988        -0.029546513285066        -0.000366201931785
   6         0.018587858459902         0.020649041733904         0.015226444712836
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4000000000E+01, Etot,Ep,Ek (eV) =   -0.2193335533E+03  -0.2195799270E+03   0.2463737689E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4000000000E+01   0.38121E+03   0.30000E+03   0.44443E+03   0.10000E+03   0.17777E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.532583949443990         0.405593797345571         0.359451633960538     1  1  1
   1         0.395765717736912         0.478470340642564         0.436460174547076     1  1  1
   1         0.559960019417247         0.570938479171646         0.452659434341389     1  1  1
   1         0.524489500982658         0.410856384297089         0.537057755859524     1  1  1
   6         0.507358969863391         0.471614956063341         0.448931227796693     1  1  1
 Force (eV/Angstrom)
   1        -0.343334390248175        -0.984793204542773        -0.828985511789261
   1        -0.750576289480354        -0.525640093114995        -0.345573989210536
   1         0.514653834285581         0.948892987543263         0.190323413279963
   1        -0.243755451096189        -0.021785531073097        -0.412676014349385
   6         0.813003762765579         0.583234488795009         1.401485922919581
 Velocity (bohr/fs)
   1        -0.021175736548052         0.027366121324546         0.026395102918783
   1         0.035412952696570         0.004232416165808         0.000095403060863
   1         0.018044950120577        -0.009952173933892         0.041766468956940
   1        -0.009179153181278        -0.030900310781499         0.008947838214378
   6         0.017411215595170         0.020095886187016         0.012840186830264
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5000000000E+01, Etot,Ep,Ek (eV) =   -0.2193361027E+03  -0.2195954037E+03   0.2593009949E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5000000000E+01   0.40121E+03   0.30000E+03   0.43579E+03   0.10000E+03   0.21789E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.531627696833120         0.407513270054314         0.361245153357664     1  1  1
   1         0.397998914706121         0.478945880691603         0.436630614036109     1  1  1
   1         0.560668604823575         0.569957694641121         0.454778532314680     1  1  1
   1         0.524120421955597         0.409231636779121         0.537728760929332     1  1  1
   6         0.508247677088435         0.472654958713827         0.449554409972370     1  1  1
 Force (eV/Angstrom)
   1        -0.563611252009746        -0.742042448813610        -0.441978664273876
   1        -0.363447608259111        -0.633827872626137        -0.364354965202186
   1         0.288288810296612         0.524397288528701         0.185040234454787
   1        -0.204711247192134        -0.290763685257537        -0.099402758516976
   6         0.836347999891721         1.142761272180201         0.727427465565735
 Velocity (bohr/fs)
   1        -0.012973148695347         0.042983949443303         0.037889943211355
   1         0.045488395441377         0.014718863653125         0.006516134741377
   1         0.010782985041311        -0.023276889726043         0.038371609161824
   1        -0.005123135576337        -0.028073556579490         0.013579175448090
   6         0.016159330972848         0.018785827532289         0.011224307189764
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6000000000E+01, Etot,Ep,Ek (eV) =   -0.2193369737E+03  -0.2195935847E+03   0.2566110533E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6000000000E+01   0.39705E+03   0.30000E+03   0.42933E+03   0.10000E+03   0.25760E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.531210930515948         0.410143022639568         0.363461732852744     1  1  1
   1         0.400580002180416         0.480028118085003         0.437149812548434     1  1  1
   1         0.561101241406618         0.568474959255986         0.456720510562423     1  1  1
   1         0.523947291663824         0.407885207024225         0.538494913896888     1  1  1
   6         0.509069199801492         0.473603162426074         0.450119157310770     1  1  1
 Force (eV/Angstrom)
   1        -0.790137968024033        -0.331415228927782         0.140497660912377
   1         0.169145237086395        -0.711549764790993        -0.349475484373905
   1        -0.048426921250997        -0.083378006719154         0.142271797872262
   1        -0.167295804395667        -0.535330910247832         0.186829139421729
   6         0.829493023397836         1.658654826385731        -0.115915382674052
 Velocity (bohr/fs)
   1        -0.000729584814039         0.052692503625132         0.040616594402752
   1         0.047245702820422         0.026886713358544         0.012972152281753
   1         0.008613628769292        -0.027265551488367         0.035411337260935
   1        -0.001758633471361        -0.020602200879045         0.012788474730647
   6         0.014894930735429         0.016659507474965         0.010760159643880
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7000000000E+01, Etot,Ep,Ek (eV) =   -0.2193346119E+03  -0.2195640642E+03   0.2294523423E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7000000000E+01   0.35502E+03   0.30000E+03   0.41872E+03   0.10000E+03   0.29310E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.531550480901751         0.413090004472628         0.365543828584256     1  1  1
   1         0.402999184553052         0.481791447887435         0.438003527508277     1  1  1
   1         0.561580232032751         0.567072032944322         0.458526306850247     1  1  1
   1         0.523934296204604         0.407051193740154         0.539082234806670     1  1  1
   6         0.509824088668375         0.474418125053175         0.450693216225712     1  1  1
 Force (eV/Angstrom)
   1        -0.973593698338519         0.148981800989081         0.793817998660590
   1         0.698339597748463        -0.744882455126196        -0.303421863623897
   1        -0.404818175818123        -0.703627169634931         0.070348147323536
   1        -0.143091141067842        -0.677145376095475         0.357167881294897
   6         0.819444552907237         1.972237143466888        -0.912770663713718
 Velocity (bohr/fs)
   1         0.015221937821783         0.054342466037666         0.032166466938965
   1         0.039400005970380         0.040058961703704         0.018877079331644
   1         0.012712863116195        -0.020147727884841         0.033488362279365
   1         0.001048564744133        -0.009636336118625         0.007868462829020
   6         0.013643360487237         0.013903601836588         0.011540948964768
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8000000000E+01, Etot,Ep,Ek (eV) =   -0.2193314478E+03  -0.2195452954E+03   0.2138476170E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8000000000E+01   0.33088E+03   0.30000E+03   0.40774E+03   0.10000E+03   0.32619E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.532821951035452         0.415894381559317         0.366866085103118     1  1  1
   1         0.404749919232374         0.484267776008343         0.439147676585697     1  1  1
   1         0.562446712895309         0.566342615567298         0.460264766190604     1  1  1
   1         0.524058266977126         0.406865341130559         0.539327676139312     1  1  1
   6         0.510513150890853         0.475074656273704         0.451340598747102     1  1  1
 Force (eV/Angstrom)
   1        -1.053433695420015         0.498898657856667         1.263293989888139
   1         1.015872630568843        -0.729411470453022        -0.245487276678532
   1        -0.618567873436532        -1.048821823388862        -0.004172912193379
   1        -0.136429083603513        -0.690692518837778         0.381278712829556
   6         0.790158479949395         1.962582511864000        -1.395949693880049
 Velocity (bohr/fs)
   1         0.033554756793988         0.048482912681742         0.013561557203784
   1         0.023896346494219         0.053392754691745         0.023841517371475
   1         0.021968560023614        -0.004298247879759         0.032889860941978
   1         0.003576598501225         0.002734648402032         0.001189812223503
   6         0.012421645792713         0.010917010176975         0.013293304998425
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9000000000E+01, Etot,Ep,Ek (eV) =   -0.2193324702E+03  -0.2195836447E+03   0.2511745588E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9000000000E+01   0.38863E+03   0.30000E+03   0.40561E+03   0.10000E+03   0.36505E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.535101763422742         0.418221214972244         0.366979121986945     1  1  1
   1         0.405528264949655         0.487442293686988         0.440526805040433     1  1  1
   1         0.563905284295897         0.566617125979566         0.462007219824767     1  1  1
   1         0.524312827088317         0.407340616462864         0.539208159109401     1  1  1
   6         0.511138739042879         0.475573531652036         0.452100119037643     1  1  1
 Force (eV/Angstrom)
   1        -0.946234984245411         0.537280947118471         1.279964025225476
   1         0.959864272743368        -0.637042231477852        -0.182230233434920
   1        -0.586006469567810        -0.961284380123918        -0.041249485578539
   1        -0.145331800168723        -0.553898026456010         0.246575102701927
   6         0.718372864374068         1.607898743529900        -1.306540007778243
 Velocity (bohr/fs)
   1         0.051640138383587         0.039111508437679        -0.009440149104800
   1         0.006027408414420         0.065751220309197         0.027709875395790
   1         0.032862958114562         0.013881532648799         0.033300669694835
   1         0.006124897202836         0.013990960591815        -0.004488616384117
   6         0.011276646141936         0.008206957246412         0.015344538322989
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1000000000E+02, Etot,Ep,Ek (eV) =   -0.2193373942E+03  -0.2196614476E+03   0.3240533984E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1000000000E+02   0.50140E+03   0.30000E+03   0.41519E+03   0.10000E+03   0.41519E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.538287307913140         0.420033765347346         0.365866982748801     1  1  1
   1         0.405387832666836         0.491226585480617         0.442080363499689     1  1  1
   1         0.565924778597195         0.567811773712681         0.463789157291115     1  1  1
   1         0.524706498180613         0.408346080630673         0.538852621439729     1  1  1
   6         0.511706619721073         0.475943243222453         0.452964594744858     1  1  1
 Force (eV/Angstrom)
   1        -0.645334128185647         0.267723062950629         0.808302934459620
   1         0.547876881620113        -0.461725554638151        -0.121884133392989
   1        -0.329184590294333        -0.499994539101230        -0.031688476466090
   1        -0.166595857975995        -0.286265831354136        -0.024533769916264
   6         0.595907815384646         0.973956746006801        -0.635265497006106
 Velocity (bohr/fs)
   1         0.066034590333174         0.031830899979235        -0.028326830288993
   1        -0.007608887634168         0.075688683896211         0.030460343224232
   1         0.041140119082931         0.027097615458801         0.033960334412975
   1         0.008946029915101         0.021589561360433        -0.006496800176226
   6         0.010279085882411         0.006247287236903         0.016818400058259
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1100000000E+02, Etot,Ep,Ek (eV) =   -0.2193395830E+03  -0.2197090256E+03   0.3694425562E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1100000000E+02   0.57163E+03   0.30000E+03   0.42941E+03   0.10000E+03   0.47235E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.542090563486791         0.421590052345070         0.363981139379054     1  1  1
   1         0.404722974962745         0.495452839011684         0.443750588933123     1  1  1
   1         0.568259366988484         0.569485014092425         0.465601426832383     1  1  1
   1         0.525259634119725         0.409625557234924         0.538520567390294     1  1  1
   6         0.512226630641977         0.476234716058892         0.453880101843795     1  1  1
 Force (eV/Angstrom)
   1        -0.228016510247036        -0.117965550239816         0.090800522093330
   1        -0.038285675221017        -0.219574349988686        -0.062551799795063
   1         0.017641708735241         0.092358032849057         0.005238968216796
   1        -0.190339069319370         0.052561979886812        -0.360802235119280
   6         0.442198342751835         0.187460966695090         0.322423444346566
 Velocity (bohr/fs)
   1         0.073933338619924         0.030476464721622        -0.036458491931566
   1        -0.012217726846459         0.081850489037949         0.032128416672828
   1         0.043957771803012         0.030784357087747         0.034199548766037
   1         0.012174216878490         0.023703223176376        -0.003011748496342
   6         0.009491146544585         0.005365752437872         0.017055852228140
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1200000000E+02, Etot,Ep,Ek (eV) =   -0.2193372702E+03  -0.2196930061E+03   0.3557358840E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1200000000E+02   0.55042E+03   0.30000E+03   0.43950E+03   0.10000E+03   0.52740E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.546112075494423         0.423259255465840         0.362008382135685     1  1  1
   1         0.404094764144169         0.499889268176832         0.445480688683323     1  1  1
   1         0.570577068811192         0.571069849755874         0.467408681655552     1  1  1
   1         0.525994961806584         0.410854721735545         0.538533871706023     1  1  1
   6         0.512711119411978         0.476511130004097         0.454769708406395     1  1  1
 Force (eV/Angstrom)
   1         0.194784387208725        -0.427065129606800        -0.577894603795414
   1        -0.580584019983759         0.049435297421751        -0.001130481158133
   1         0.319599426828968         0.589244419824421         0.041797727189680
   1        -0.198271191717118         0.355122511594990        -0.634685330853386
   6         0.266294601722173        -0.569318770596597         1.168853190245727
 Velocity (bohr/fs)
   1         0.074233896223437         0.035405825231841        -0.032053120968266
   1        -0.006620552321582         0.083389258795288         0.032704371261329
   1         0.040907699215283         0.024619815644277         0.033774140000180
   1         0.015688881548667         0.020016047559941         0.005991629253881
   6         0.008953388958670         0.005655588677443         0.015923949180686
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1300000000E+02, Etot,Ep,Ek (eV) =   -0.2193339704E+03  -0.2196452139E+03   0.3112435642E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1300000000E+02   0.48158E+03   0.30000E+03   0.44273E+03   0.10000E+03   0.57555E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.549947140714928         0.425337243512600         0.360588783149603     1  1  1
   1         0.404022285880620         0.504278378085510         0.447211870525280     1  1  1
   1         0.572588851421618         0.572090663166395         0.469175927871997     1  1  1
   1         0.526920073835016         0.411743964478206         0.539154694121481     1  1  1
   6         0.513174216521015         0.476833277787097         0.455565420045852     1  1  1
 Force (eV/Angstrom)
   1         0.545530985733001        -0.579882716862964        -1.036420584144320
   1        -0.944357149581498         0.301959988095974         0.062125692691930
   1         0.506241014443676         0.882542827524928         0.059714124519135
   1        -0.166874176973404         0.493276410358124        -0.693099917988687
   6         0.061273741886837        -1.098220574475488         1.605722869693642
 Velocity (bohr/fs)
   1         0.067538344028991         0.044512851925522        -0.017452949211482
   1         0.007171303916269         0.080211173399442         0.032152719036666
   1         0.033438642133767         0.011308693528050         0.032856047621833
   1         0.018991325296272         0.012342967314321         0.018000370071069
   6         0.008704759296152         0.006921277968520         0.013818001146104
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1400000000E+02, Etot,Ep,Ek (eV) =   -0.2193327797E+03  -0.2196150011E+03   0.2822214430E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1400000000E+02   0.43667E+03   0.30000E+03   0.44230E+03   0.10000E+03   0.61922E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.553260025995729         0.427970292830023         0.360161241539345     1  1  1
   1         0.404853742264824         0.508378453177649         0.448883585918379     1  1  1
   1         0.574116062285780         0.572266710335373         0.470886015982384     1  1  1
   1         0.528004917116025         0.412161045138502         0.540438948831070     1  1  1
   6         0.513632391460756         0.477243646518028         0.456232142667101     1  1  1
 Force (eV/Angstrom)
   1         0.779964703732870        -0.565668339211994        -1.217821288665001
   1        -1.056968225155143         0.496405044943077         0.128358227097857
   1         0.547011729828224         0.933980228023192         0.047497500884724
   1        -0.086614354138020         0.423245815421698        -0.485901973801539
   6        -0.181996079492516        -1.288432393652776         1.527013452129512
 Velocity (bohr/fs)
   1         0.055550310419658         0.054873432250734         0.002934840465672
   1         0.025271668969302         0.072990609104401         0.030429946453831
   1         0.023912825190114        -0.005120284412130         0.031886405412607
   1         0.021283923495342         0.004053767029726         0.028663486078594
   6         0.008796389499873         0.008732786112063         0.011440203689021
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1500000000E+02, Etot,Ep,Ek (eV) =   -0.2193342469E+03  -0.2196202126E+03   0.2859656685E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1500000000E+02   0.44247E+03   0.30000E+03   0.44231E+03   0.10000E+03   0.66347E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.555826332378873         0.431144797476267         0.360899393287880     1  1  1
   1         0.406696924139450         0.512003371471704         0.450432437362335     1  1  1
   1         0.575119675848287         0.571548755601785         0.472550639686905     1  1  1
   1         0.529172667288492         0.412172996704105         0.542188306843711     1  1  1
   6         0.514105186292917         0.477757516066329         0.456776199061383     1  1  1
 Force (eV/Angstrom)
   1         0.875155515774309        -0.404733690315376        -1.114625172053921
   1        -0.911230291260288         0.605542958668818         0.191782780787106
   1         0.441106748978622         0.754501622854539        -0.001233065012444
   1         0.031554917880018         0.199582437127287        -0.084891585803159
   6        -0.435405903897835        -1.154812380095280         1.009100271804691
 Velocity (bohr/fs)
   1         0.040581090242915         0.063649931666758         0.024029927220979
   1         0.043072428452824         0.063024383029113         0.027534530653726
   1         0.014976094857394        -0.020391233490228         0.031467981107978
   1         0.021781891446213        -0.001579209436163         0.033825850943990
   6         0.009265007575348         0.010587248349940         0.009515252418263
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1600000000E+02, Etot,Ep,Ek (eV) =   -0.2193370343E+03  -0.2196393892E+03   0.3023548927E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1600000000E+02   0.46782E+03   0.30000E+03   0.44391E+03   0.10000E+03   0.71025E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.557554943623868         0.434706711489774         0.362704459511225     1  1  1
   1         0.409412331773914         0.515048666620758         0.451797715144068     1  1  1
   1         0.575701063906453         0.570108595123277         0.474216443676011     1  1  1
   1         0.530310213227750         0.411993908809603         0.544018922721286     1  1  1
   6         0.514612957633868         0.478364152628126         0.457239193613805     1  1  1
 Force (eV/Angstrom)
   1         0.820918400770647        -0.118463028851831        -0.729366010992491
   1        -0.528657416953731         0.613433138022131         0.249033922847582
   1         0.202106992156445         0.379270916169038        -0.090829149606044
   1         0.158094235822883        -0.056299338877263         0.349634093917361
   6        -0.649101866284882        -0.816729112531905         0.223902241490987
 Velocity (bohr/fs)
   1         0.025241477087592         0.068381821708737         0.040707332099287
   1         0.056095045106290         0.051999732755076         0.023547701046715
   1         0.009158748178719        -0.030645286680420         0.032300609181964
   1         0.020066668645686        -0.002875088865362         0.031431469649267
   6         0.010088166486030         0.012083680180173         0.008579383599599
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1700000000E+02, Etot,Ep,Ek (eV) =   -0.2193381940E+03  -0.2196350780E+03   0.2968840265E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1700000000E+02   0.45936E+03   0.30000E+03   0.44482E+03   0.10000E+03   0.75619E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.558497775266554         0.438382017810740         0.365207671778704     1  1  1
   1         0.412633768039800         0.517506786178687         0.452924618713854     1  1  1
   1         0.576088996011176         0.568305398136640         0.475969188940875     1  1  1
   1         0.531296432036765         0.411868710402865         0.545514870330963     1  1  1
   6         0.515172871853288         0.479036397700804         0.457684201917884     1  1  1
 Force (eV/Angstrom)
   1         0.606811116280435         0.265834664614362        -0.075468761734496
   1         0.042124010273005         0.514361146447670         0.293421874804147
   1        -0.131468731796343        -0.126383804960023        -0.212464037638068
   1         0.266003767454671        -0.241662373732521         0.682977391657003
   6        -0.778664163758652        -0.407713985713573        -0.683356776507046
 Velocity (bohr/fs)
   1         0.012328821413592         0.067048964773309         0.047986409943213
   1         0.060495345218697         0.041799748029297         0.018641628257865
   1         0.008519882397388        -0.032932445524190         0.035043650107000
   1         0.016231046125487        -0.000180266804870         0.022092336151642
   6         0.011171863959034         0.013013052264593         0.008928117011152
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1800000000E+02, Etot,Ep,Ek (eV) =   -0.2193361037E+03  -0.2195916571E+03   0.2555534293E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1800000000E+02   0.39541E+03   0.30000E+03   0.44207E+03   0.10000E+03   0.79573E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.558859769889166         0.441802868321184         0.367783122423988     1  1  1
   1         0.415814883382184         0.519472561434528         0.453770660112837     1  1  1
   1         0.576602769426910         0.566623175190670         0.477925303879075     1  1  1
   1         0.532028033170738         0.411974830192608         0.546357074885668     1  1  1
   6         0.515795336795433         0.479741394768062         0.458184104825104     1  1  1
 Force (eV/Angstrom)
   1         0.277870776468361         0.671346888135273         0.723896027504984
   1         0.668068225576908         0.339851378540331         0.318357763662979
   1        -0.467554933936281        -0.622799922249593        -0.335350535586653
   1         0.339145361683549        -0.300079488312466         0.841252943652622
   6        -0.815349519396095        -0.082349772255482        -1.543006235024141
 Velocity (bohr/fs)
   1         0.004327591120557         0.058572917629816         0.042121911162084
   1         0.054072232371090         0.034074088458728         0.013108577546545
   1         0.013937565679694        -0.026156686257124         0.039998188675244
   1         0.010757962994080         0.004719349015379         0.008306908833187
   6         0.012381746085390         0.013385018570659         0.010617962489204
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1900000000E+02, Etot,Ep,Ek (eV) =   -0.2193322988E+03  -0.2195422843E+03   0.2099855568E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1900000000E+02   0.32490E+03   0.30000E+03   0.43590E+03   0.10000E+03   0.82822E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.558955787786173         0.444581108445170         0.369665662870072     1  1  1
   1         0.418356526659967         0.521113032396029         0.454311970814240     1  1  1
   1         0.577564084437158         0.565537093681857         0.480202414923879     1  1  1
   1         0.532435005806704         0.412368184792492         0.546394035700090     1  1  1
   6         0.516483299424626         0.480453007059201         0.458807958672491     1  1  1
 Force (eV/Angstrom)
   1        -0.028510059120436         0.966288760816283         1.379806442254864
   1         1.138082556367847         0.167583859617525         0.317688775928081
   1        -0.669700244396699        -0.921617697376819        -0.402018221015359
   1         0.370822419527068        -0.211980200433606         0.798698834310228
   6        -0.811054928857005         0.007257975095552        -2.086813206951182
 Velocity (bohr/fs)
   1         0.002072325649555         0.043761831214753         0.023095628306588
   1         0.037737063234326         0.029484748230811         0.007356052393642
   1         0.024223116518217        -0.012188681322768         0.046667091114436
   1         0.004336880156666         0.009350513648699        -0.006525125090534
   6         0.013616213325516         0.013442014457319         0.013373054061602
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2000000000E+02, Etot,Ep,Ek (eV) =   -0.2193319979E+03  -0.2195431196E+03   0.2111217204E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2000000000E+02   0.32666E+03   0.30000E+03   0.43044E+03   0.10000E+03   0.86088E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.559079095390532         0.446434421076391         0.370227458457179     1  1  1
   1         0.419808802154427         0.522593092799746         0.454549191170279     1  1  1
   1         0.579166433673479         0.565333180713845         0.482864336100279     1  1  1
   1         0.532487028799601         0.412964445938798         0.545666485386732     1  1  1
   6         0.517236414752930         0.481164036311324         0.459599447914396     1  1  1
 Force (eV/Angstrom)
   1        -0.136365093594676         1.008325089523211         1.527323868139374
   1         1.246165649950764         0.092480248320300         0.286766766924793
   1        -0.633915628775893        -0.892624533046868        -0.358678397158668
   1         0.360672180180915         0.022959443633232         0.556497313938121
   6        -0.839987470103166        -0.222840137487086        -2.003732503441378
 Velocity (bohr/fs)
   1         0.003563487701458         0.025903050238360        -0.003197007832999
   1         0.016173471698349         0.027132679271767         0.001889242187727
   1         0.036013264932468         0.004219668403782         0.053546975143973
   1        -0.002278895297028         0.011060053108837        -0.018781775264166
   6         0.014869381168094         0.013605644799891         0.016477844311741
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2100000000E+02, Etot,Ep,Ek (eV) =   -0.2193362442E+03  -0.2195973106E+03   0.2610664628E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2100000000E+02   0.40394E+03   0.30000E+03   0.42918E+03   0.10000E+03   0.90128E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.559332931082596         0.447322569219766         0.369327306132561     1  1  1
   1         0.420068253188004         0.523984631503037         0.454511919596476     1  1  1
   1         0.581375564253974         0.565983684153030         0.485869582713180     1  1  1
   1         0.532193817915366         0.413538730403292         0.544406258210945     1  1  1
   6         0.518057006954810         0.481892966492116         0.460551898610639     1  1  1
 Force (eV/Angstrom)
   1        -0.001006132738702         0.779691141537692         1.060444905114208
   1         0.940784115431444         0.152619709610055         0.221573983395085
   1        -0.373512918033600        -0.569125167188993        -0.201838112032232
   1         0.316678122573081         0.370378974622486         0.161633103611259
   6        -0.889610547520194        -0.726798571636959        -1.235896113893688
 Velocity (bohr/fs)
   1         0.004805899043364         0.009731893408247        -0.026601277853256
   1        -0.003605715437212         0.024915948914462        -0.002708287663376
   1         0.045124639170901         0.017440009046249         0.058616392422481
   1        -0.008404979492729         0.007502626090880        -0.025276682527829
   6         0.016182173993788         0.014326435915304         0.018936774747262
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2200000000E+02, Etot,Ep,Ek (eV) =   -0.2193387161E+03  -0.2196451334E+03   0.3064173079E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2200000000E+02   0.47411E+03   0.30000E+03   0.43122E+03   0.10000E+03   0.94869E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.559587729840638         0.447464400318053         0.367412100454250     1  1  1
   1         0.419427189666920         0.525230083269296         0.454262558347999     1  1  1
   1         0.583942219811269         0.567178951782075         0.489068027908612     1  1  1
   1         0.531597484078861         0.413758489688292         0.542991316515718     1  1  1
   6         0.518949062292252         0.482680280990625         0.461603629842364     1  1  1
 Force (eV/Angstrom)
   1         0.244281024368777         0.412132975757716         0.254969914927844
   1         0.375760306454749         0.299491981763091         0.127736773743907
   1        -0.002213970644438        -0.109960583378330         0.018772844668907
   1         0.259723391359068         0.733679317909482        -0.262589387069267
   6        -0.882128562043245        -1.325180284896226        -0.130714656889871
 Velocity (bohr/fs)
   1         0.002605674930720        -0.001047189230874        -0.038498138173664
   1        -0.015512792090258         0.020826965302952        -0.005867520190470
   1         0.048522784185781         0.023581788960072         0.060272069310225
   1        -0.013618063757283        -0.002482685836366        -0.024363614813776
   6         0.017526952588778         0.015883921003680         0.019974054390925
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2300000000E+02, Etot,Ep,Ek (eV) =   -0.2193370618E+03  -0.2196499999E+03   0.3129381100E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2300000000E+02   0.48420E+03   0.30000E+03   0.43353E+03   0.10000E+03   0.99711E+04           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.559608703840946         0.447211739484518         0.365252838657615     1  1  1
   1         0.418426449978398         0.526188862584184         0.453890928002888     1  1  1
   1         0.586510994571849         0.568479473213930         0.492248503816958     1  1  1
   1         0.530752544116605         0.413275974250120         0.541827724265147     1  1  1
   6         0.519911979731305         0.483574048294362         0.462665861488311     1  1  1
 Force (eV/Angstrom)
   1         0.436855520041406         0.042642938545496        -0.529474517562189
   1        -0.215458170505870         0.435576602520587         0.018128147633592
   1         0.336455350069977         0.305358824937986         0.226600930427719
   1         0.217419258821542         0.947116253540497        -0.523749451464720
   6        -0.782586143487117        -1.730632005841635         0.805795118270387
 Velocity (bohr/fs)
   1        -0.003554652750333        -0.005160268578253        -0.036015466650513
   1        -0.016962594913968         0.014178866057070        -0.007186750116145
   1         0.045499841959693         0.021814570322065         0.058052862498702
   1        -0.017933432092518        -0.017684118750177        -0.017251817695471
   6         0.018790497932828         0.018203331878966         0.019461657419238
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2400000000E+02, Etot,Ep,Ek (eV) =   -0.2193347052E+03  -0.2196344336E+03   0.2997283768E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2400000000E+02   0.46376E+03   0.30000E+03   0.43479E+03   0.10000E+03   0.10435E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.559211521595174         0.446918261011544         0.363600387617631     1  1  1
   1         0.417631945934461         0.526730709827405         0.453501945471951     1  1  1
   1         0.588757715702100         0.569487706477074         0.495212078278307     1  1  1
   1         0.529699491364369         0.411886883161617         0.541165462762303     1  1  1
   6         0.520937762948891         0.484606838668347         0.463663362959990     1  1  1
 Force (eV/Angstrom)
   1         0.506061471334652        -0.237766553232307        -1.073448917548520
   1        -0.665085145956532         0.500271638251322        -0.088291017616168
   1         0.571724444467003         0.590065141286868         0.382018714804670
   1         0.200284107200891         0.858322493062965        -0.477751571284328
   6        -0.616588442114266        -1.714518071772547         1.251481259657861
 Velocity (bohr/fs)
   1        -0.012082572285087        -0.003395533717604        -0.021518324060001
   1        -0.008998794687293         0.005714877639175        -0.006552183855264
   1         0.037286092200451         0.013716186685653         0.052548391363616
   1        -0.021711220304433        -0.034012848104699        -0.008194053105278
   6         0.019852494037793         0.020818256421690         0.017900151426576
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2500000000E+02, Etot,Ep,Ek (eV) =   -0.2193344078E+03  -0.2196329818E+03   0.2985739966E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2500000000E+02   0.46197E+03   0.30000E+03   0.43587E+03   0.10000E+03   0.10897E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.558329939461038         0.446852371672235         0.362975437316742     1  1  1
   1         0.417474058563996         0.526793699185868         0.453197474727623     1  1  1
   1         0.590457184625333         0.569931131896198         0.497809986050357     1  1  1
   1         0.528454727516417         0.409676209432722         0.540960503031880     1  1  1
   6         0.522013077215257         0.485777357667210         0.464560331928809     1  1  1
 Force (eV/Angstrom)
   1         0.446842413415270        -0.409102987076793        -1.318791805676485
   1        -0.895035364556647         0.465025192685227        -0.178140283643243
   1         0.660832061272919         0.696938762586608         0.458390600367080
   1         0.186149575021404         0.463629534369321        -0.162295995739698
   6        -0.396675296301205        -1.221735299091825         1.196601081229563
 Velocity (bohr/fs)
   1        -0.020700815171602         0.002454876699954         0.000117553309915
   1         0.005111230160980        -0.003015449395621        -0.004142528796059
   1         0.026138618139509         0.002076280062346         0.044947570632214
   1        -0.025206199584318        -0.045968832164647        -0.002405341903850
   6         0.020621577577884         0.023046920146102         0.016042017397121
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2600000000E+02, Etot,Ep,Ek (eV) =   -0.2193355604E+03  -0.2196524698E+03   0.3169093211E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2600000000E+02   0.49034E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.11387E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.557020641668953         0.447178073972468         0.363612828924160     1  1  1
   1         0.418172895238397         0.526411568407387         0.453063519105267     1  1  1
   1         0.591524107909666         0.569707450495466         0.499969124289016     1  1  1
   1         0.527031782086845         0.407021751485088         0.540910892338425     1  1  1
   6         0.523120256729347         0.487046019651836         0.465361176963935     1  1  1
 Force (eV/Angstrom)
   1         0.276306574000575        -0.463354671012588        -1.257990222785803
   1        -0.880724791563613         0.330674369494136        -0.243212566834418
   1         0.585280385027167         0.612278443017274         0.439950262268910
   1         0.143458942339459        -0.080186924039027         0.234106344242109
   6        -0.122127080328548        -0.402537126929115         0.825233956992810
 Velocity (bohr/fs)
   1        -0.027241111329932         0.010345548703655         0.023422457133163
   1         0.021171540732237        -0.010211906668283        -0.000331733956771
   1         0.014868541589299        -0.009764527861383         0.036822806033201
   1        -0.028187241330019        -0.049436759624858        -0.003054808271931
   6         0.021015356959598         0.024279769146925         0.014507411953619
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2700000000E+02, Etot,Ep,Ek (eV) =   -0.2193374959E+03  -0.2196751607E+03   0.3376647595E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2700000000E+02   0.52246E+03   0.30000E+03   0.44110E+03   0.10000E+03   0.11910E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.555446864399213         0.447947297393405         0.365454363423295     1  1  1
   1         0.419714757938050         0.525712917528600         0.453162365517637     1  1  1
   1         0.592030803298324         0.568897698772759         0.501707144007495     1  1  1
   1         0.525471518367717         0.404444048120153         0.540637196047786     1  1  1
   6         0.524237246810680         0.488347017769786         0.466095730287140     1  1  1
 Force (eV/Angstrom)
   1         0.016201727428385        -0.398536270001452        -0.901487793783686
   1        -0.635293534033650         0.111991111020783        -0.279723576713413
   1         0.352684422779862         0.347145130287902         0.326769014346296
   1         0.062854161745284        -0.589477353831014         0.539175606897603
   6         0.204790659095627         0.528153294798287         0.312985563201911
 Velocity (bohr/fs)
   1        -0.029886611708702         0.018140653320419         0.042953184578744
   1         0.034882697082318        -0.014215456962922         0.004397799390042
   1         0.006385410538987        -0.018441736043783         0.029888451942098
   1        -0.030053176048230        -0.043380189291302        -0.010048516432151
   6         0.020952613968425         0.024184424447006         0.013643484957316
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2800000000E+02, Etot,Ep,Ek (eV) =   -0.2193385615E+03  -0.2196735880E+03   0.3350265036E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2800000000E+02   0.51838E+03   0.30000E+03   0.44386E+03   0.10000E+03   0.12428E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.553857578904875         0.449097998037234         0.368158798205114     1  1  1
   1         0.421864720906930         0.524907069234579         0.453528962148129     1  1  1
   1         0.592199910657267         0.567755661207554         0.503132381815009     1  1  1
   1         0.523851090912249         0.402430589971587         0.539847403159038     1  1  1
   6         0.525337785892558         0.489605588905942         0.466805141226641     1  1  1
 Force (eV/Angstrom)
   1        -0.307123339617417        -0.217742903256801        -0.271798326511463
   1        -0.196684089956579        -0.166859869207756        -0.285061504478146
   1        -0.005122301148660        -0.052932181784612         0.130616514870329
   1        -0.044355626635581        -0.938904285062304         0.665554530534467
   6         0.556179545992699         1.377339677790410        -0.241910373048560
 Velocity (bohr/fs)
   1        -0.027255461647392         0.023714398675056         0.053564606068262
   1         0.042407260004606        -0.013719213540574         0.009505822440727
   1         0.003241993002016        -0.021102653572968         0.025751770744077
   1        -0.030220480297033        -0.029557216798405        -0.020944323557357
   6         0.020375025294278         0.022738124510064         0.013589537740236
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2900000000E+02, Etot,Ep,Ek (eV) =   -0.2193371041E+03  -0.2196338205E+03   0.2967164565E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2900000000E+02   0.45910E+03   0.30000E+03   0.44438E+03   0.10000E+03   0.12887E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.552562270565195         0.450457121262122         0.371123397189263     1  1  1
   1         0.424202949050329         0.524260938497802         0.454168418438499     1  1  1
   1         0.592373921061088         0.566664290101663         0.504432594049928     1  1  1
   1         0.522273120473978         0.401315847012044         0.538420544303895     1  1  1
   6         0.526393646621191         0.490753517230607         0.467533985022274     1  1  1
 Force (eV/Angstrom)
   1        -0.640971198609815         0.036749255455702         0.524399191380469
   1         0.333704447235563        -0.462664624805881        -0.262265919056461
   1        -0.393587760771277        -0.475836187754594        -0.098513816256492
   1        -0.158388517343585        -1.073280301902129         0.600641685094810
   6         0.862424049132115         1.980484392859595        -0.763907037008976
 Velocity (bohr/fs)
   1        -0.018680715400067         0.025351339443826         0.051280036090508
   1         0.041168021988762        -0.008025675000909         0.014455955135075
   1         0.006848002180818        -0.016320372471667         0.025461427868584
   1        -0.028386823928753        -0.011358638976977        -0.032396041514351
   6         0.019298282257336         0.020189481816804         0.014352969396856
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3000000000E+02, Etot,Ep,Ek (eV) =   -0.2193337459E+03  -0.2195796082E+03   0.2458623818E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3000000000E+02   0.38042E+03   0.30000E+03   0.44225E+03   0.10000E+03   0.13268E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.551880497131130         0.451781068255961         0.373586043497401     1  1  1
   1         0.426221756715893         0.524057668372434         0.455058914551319     1  1  1
   1         0.592924671995809         0.566028387371224         0.505827103290844     1  1  1
   1         0.520846758850970         0.401228443393418         0.536418753781975     1  1  1
   6         0.527380228127690         0.491742351640480         0.468324194088694     1  1  1
 Force (eV/Angstrom)
   1        -0.899148558237869         0.252876806740014         1.226637049561294
   1         0.776711891114426        -0.711891030609182        -0.221924025753340
   1        -0.657724100020412        -0.746911762443692        -0.269244251951986
   1        -0.258876631061862        -0.970448270268762         0.359716957987619
   6         1.038916418974599         2.183821625668721        -1.091586336196576
 Velocity (bohr/fs)
   1        -0.004751581149221         0.022731906581589         0.035443333282347
   1         0.031125206693108         0.002597228404248         0.018835060535274
   1         0.016356265407339        -0.005261608841415         0.028787501364578
   1        -0.024612999039814         0.007125228610259        -0.041081706644597
   6         0.017855134138352         0.017028706301676         0.015761318830451
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3100000000E+02, Etot,Ep,Ek (eV) =   -0.2193329711E+03  -0.2195590615E+03   0.2260904553E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3100000000E+02   0.34982E+03   0.30000E+03   0.43927E+03   0.10000E+03   0.13617E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.552059384873431         0.452862962645733         0.374874558037903     1  1  1
   1         0.427497099062206         0.524535817314289         0.456161835397870     1  1  1
   1         0.594104993642135         0.566107425403596         0.507479331984782     1  1  1
   1         0.519668192838356         0.402069948732316         0.534072643717545     1  1  1
   6         0.528283352637086         0.492555757891015         0.469202091169310     1  1  1
 Force (eV/Angstrom)
   1        -0.989412491787196         0.284532260735709         1.494694244464059
   1         0.935840021687621        -0.848386886421972        -0.179807561602929
   1        -0.665551885999672        -0.726113061017685        -0.297874962230448
   1        -0.327381778294690        -0.625101027756008        -0.030195911369360
   6         1.042125011315880         1.921940658710055        -0.979409746727718
 Velocity (bohr/fs)
   1         0.012328922032273         0.017871477374568         0.010831098573344
   1         0.015636563424361         0.016708676866828         0.022468396961361
   1         0.028324223599059         0.008060706147140         0.033916634755315
   1        -0.019310767149529         0.021555678110835        -0.044061957288365
   6         0.016275590087179         0.013912366426157         0.017333238300756
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3200000000E+02, Etot,Ep,Ek (eV) =   -0.2193361316E+03  -0.2195823968E+03   0.2462652263E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3200000000E+02   0.38104E+03   0.30000E+03   0.43745E+03   0.10000E+03   0.13998E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.553185334045451         0.453672503965486         0.374732357603708     1  1  1
   1         0.427876659319367         0.525826038576109         0.457436867277767     1  1  1
   1         0.595922378723517         0.566881495770219         0.509416685325870     1  1  1
   1         0.518802995271753         0.403509798116776         0.531755437051071     1  1  1
   6         0.529102762400558         0.493214773092322         0.470158665027868     1  1  1
 Force (eV/Angstrom)
   1        -0.878489260573408         0.080929039746795         1.177015608184257
   1         0.721764524848815        -0.834757451661620        -0.147666478116407
   1        -0.413861355300552        -0.420506257661926        -0.176359546288395
   1        -0.350013458150285        -0.079644694740053        -0.509454049903487
   6         0.913644022089098         1.259700193671657        -0.335402148659185
 Velocity (bohr/fs)
   1         0.029222578619911         0.014566176280107        -0.013332350438581
   1         0.000644874524286         0.031931352470123         0.025430134087735
   1         0.038086641023653         0.018430948041311         0.038205701307557
   1        -0.013184276565032         0.027929531661970        -0.039181261014188
   6         0.014791129808197         0.011497449640648         0.018331201761522
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3300000000E+02, Etot,Ep,Ek (eV) =   -0.2193380770E+03  -0.2196056578E+03   0.2675808247E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3300000000E+02   0.41402E+03   0.30000E+03   0.43674E+03   0.10000E+03   0.14412E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.555152169401965         0.454404580352540         0.373463522834551     1  1  1
   1         0.427565349642605         0.527915286120901         0.458853244882573     1  1  1
   1         0.598135910134272         0.568058072938497         0.511522849274707     1  1  1
   1         0.518272829098879         0.405025883064356         0.529925877634741     1  1  1
   6         0.529848778399998         0.493772595557146         0.471142182012589     1  1  1
 Force (eV/Angstrom)
   1        -0.623750811945763        -0.246135940466744         0.475089057589782
   1         0.237910788754972        -0.689222634134676        -0.123771803923247
   1        -0.032660432128048         0.018485367622107         0.021167369556784
   1        -0.328760153325024         0.526819796333060        -0.962904579082378
   6         0.738685020229786         0.393052932005458         0.597045722503243
 Velocity (bohr/fs)
   1         0.042809121844283         0.016060338723685        -0.028274297377251
   1        -0.008034610444967         0.045714516484668         0.027885073227720
   1         0.042125068487081         0.022066900975562         0.039609288694034
   1        -0.007045319696169         0.023885195501726        -0.025864971214417
   6         0.013536985382533         0.010242983328867         0.018132610063838
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3400000000E+02, Etot,Ep,Ek (eV) =   -0.2193363396E+03  -0.2196001844E+03   0.2638447786E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3400000000E+02   0.40824E+03   0.30000E+03   0.43590E+03   0.10000E+03   0.14821E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.557716056383209         0.455372257015129         0.371739934839758     1  1  1
   1         0.427026312770549         0.530664254640206         0.460388096331761     1  1  1
   1         0.600380703971772         0.569216955991494         0.513608751907417     1  1  1
   1         0.518057350746733         0.406037698343158         0.529018006386810     1  1  1
   6         0.530535455233680         0.494298843761704         0.472077737831018     1  1  1
 Force (eV/Angstrom)
   1        -0.319521844369101        -0.537904054585941        -0.273716385396236
   1        -0.311232118570933        -0.466236255972350        -0.100041536438217
   1         0.323854252733833         0.419204897331244         0.204671381480564
   1        -0.293296675639999         0.932669095286849        -1.217902467626745
   6         0.592762166699783        -0.347035770427158         1.391872508695212
 Velocity (bohr/fs)
   1         0.051340258079983         0.023151344666934        -0.030095549895416
   1        -0.007371478476225         0.056164705134008         0.029909283391354
   1         0.039491456521387         0.018108347471059         0.037566760333330
   1        -0.001419320131016         0.010685302039803        -0.006141339987858
   6         0.012526395466852         0.010208055560123         0.016622989008422
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3500000000E+02, Etot,Ep,Ek (eV) =   -0.2193345230E+03  -0.2195879870E+03   0.2534640222E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3500000000E+02   0.39218E+03   0.30000E+03   0.43465E+03   0.10000E+03   0.15213E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.560585788315134         0.456854813151362         0.370278347005103     1  1  1
   1         0.426785185958892         0.533859502521084         0.462018707114208     1  1  1
   1         0.602315505895728         0.569974577899412         0.515498743964127     1  1  1
   1         0.518122614725283         0.406156766730075         0.529275906201831     1  1  1
   6         0.531174515002577         0.494852969630680         0.472901483403883     1  1  1
 Force (eV/Angstrom)
   1        -0.032617978028477        -0.706883945742172        -0.855807929403552
   1        -0.759557772485153        -0.219171996366896        -0.069349776095665
   1         0.560980286175939         0.680897189584513         0.318889049552175
   1        -0.283621459564497         0.897189547897557        -1.138615887190403
   6         0.511507829958514        -0.649271213465954         1.743952427395111
 Velocity (bohr/fs)
   1         0.054525077208130         0.034409442677378        -0.019879918448259
   1         0.002312947738459         0.062363666949167         0.031441290446468
   1         0.031488845667614         0.008158816215354         0.032831580812477
   1         0.003798436553996        -0.005864285476142         0.015171457528626
   6         0.011688236707145         0.010964268649707         0.014242847243234
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3600000000E+02, Etot,Ep,Ek (eV) =   -0.2193345781E+03  -0.2195970607E+03   0.2624825789E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3600000000E+02   0.40613E+03   0.30000E+03   0.43386E+03   0.10000E+03   0.15619E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.563486742036922         0.459013995594474         0.369635934881199     1  1  1
   1         0.427271104617082         0.537264540904868         0.463715699207427     1  1  1
   1         0.603713339875294         0.570080447912936         0.517083496778663     1  1  1
   1         0.518459359958843         0.405417049096991         0.530623684302170     1  1  1
   6         0.531772484933347         0.495459251981922         0.473585135866252     1  1  1
 Force (eV/Angstrom)
   1         0.186370575999951        -0.734448316447879        -1.164310139426664
   1        -1.002868630093352        -0.003946165487177        -0.030429235347955
   1         0.632016295416578         0.759684819158801         0.335869474565310
   1        -0.303991647083258         0.444561303500551        -0.758941442689726
   6         0.487078804156888        -0.467456623971886         1.619216978205898
 Velocity (bohr/fs)
   1         0.053134509644121         0.047445124150106        -0.001609588716960
   1         0.018252665321849         0.064381589786952         0.032343710689852
   1         0.020699159039728        -0.004870079823361         0.026909820933891
   1         0.009112920582697        -0.017999333843137         0.032333324765936
   6         0.010930293326231         0.011811883111740         0.011690147354428
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3700000000E+02, Etot,Ep,Ek (eV) =   -0.2193359041E+03  -0.2196287518E+03   0.2928477205E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3700000000E+02   0.45311E+03   0.30000E+03   0.43438E+03   0.10000E+03   0.16072E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.566209302635893         0.461876188842890         0.370107995471590     1  1  1
   1         0.428716964863354         0.540673356541476         0.465441818035323     1  1  1
   1         0.604506210544500         0.569459150848079         0.518346756760412     1  1  1
   1         0.519087084704285         0.404251799274669         0.532697917924096     1  1  1
   6         0.532331327429413         0.496103085502246         0.474138715317751     1  1  1
 Force (eV/Angstrom)
   1         0.328636111170228        -0.634170120117049        -1.195906851833999
   1        -1.020070503218413         0.153873941628859         0.016926711169842
   1         0.540526692916023         0.664669465392118         0.254436005193227
   1        -0.325258825961154        -0.173838313911202        -0.254254492052828
   6         0.474653532215778        -0.015796748545336         1.174777381017446
 Velocity (bohr/fs)
   1         0.048476691799904         0.059823168036846         0.019736659966771
   1         0.036548509293661         0.063025614634681         0.032465830071261
   1         0.010094458576173        -0.017752209256520         0.021570986573766
   1         0.014803980824911        -0.020447803742970         0.041496860351199
   6         0.010200322952442         0.012178680225270         0.009569460517114
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3800000000E+02, Etot,Ep,Ek (eV) =   -0.2193371770E+03  -0.2196660108E+03   0.3288338713E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3800000000E+02   0.50879E+03   0.30000E+03   0.43634E+03   0.10000E+03   0.16581E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.568617294146758         0.465345407033510         0.371724773015030     1  1  1
   1         0.431139232257515         0.543934884695497         0.467151734687266     1  1  1
   1         0.604781691361806         0.568201634997417         0.519366471679964     1  1  1
   1         0.520026145814791         0.403252946747184         0.535015522864612     1  1  1
   6         0.532852040622929         0.496748187988172         0.474597923951065     1  1  1
 Force (eV/Angstrom)
   1         0.370999254578889        -0.425813476742722        -0.935584996898162
   1        -0.807965439867207         0.227131715802580         0.070165919977117
   1         0.299552697789698         0.419459618274581         0.078630489220340
   1        -0.312461391295838        -0.704949359482116         0.215572319681954
   6         0.450807982870281         0.477830939584248         0.566466730436552
 Velocity (bohr/fs)
   1         0.042149057281335         0.069409860083816         0.039014275219460
   1         0.053081611965319         0.059579727437209         0.031678147849725
   1         0.002496621744017        -0.027557277651038         0.018558670229846
   1         0.020571643035045        -0.012499881884128         0.041846709231244
   6         0.009497882717728         0.011827988813138         0.008247828118136
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3900000000E+02, Etot,Ep,Ek (eV) =   -0.2193381840E+03  -0.2196880192E+03   0.3498351957E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3900000000E+02   0.54129E+03   0.30000E+03   0.43903E+03   0.10000E+03   0.17122E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.570670166748794         0.469222212073320         0.374237088538979     1  1  1
   1         0.434334880734889         0.546979003337016         0.468794488818984     1  1  1
   1         0.604770441610619         0.566542614183872         0.520310921829607     1  1  1
   1         0.521264293640322         0.402928868748839         0.537126782897437     1  1  1
   6         0.533336540046181         0.497354905927841         0.475011627853279     1  1  1
 Force (eV/Angstrom)
   1         0.298613700792746        -0.139083279898943        -0.396320389297123
   1        -0.398378447010200         0.200287310033117         0.122900372620783
   1        -0.041609786303234         0.079912435314216        -0.163507562417771
   1        -0.253774959656472        -1.013548808707872         0.557895264817479
   6         0.397673407224075         0.866511669024008        -0.125828232222073
 Velocity (bohr/fs)
   1         0.036092951118157         0.074518893148384         0.051060279337810
   1         0.063992014145599         0.055714068961133         0.029932019798999
   1         0.000163737286705        -0.032073692913314         0.019326314526421
   1         0.025692791643818         0.003042540442527         0.034851322167823
   6         0.008853871640992         0.010807611064162         0.007913376382365
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4000000000E+02, Etot,Ep,Ek (eV) =   -0.2193376852E+03  -0.2196795028E+03   0.3418175702E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4000000000E+02   0.52888E+03   0.30000E+03   0.44128E+03   0.10000E+03   0.17651E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.572437207586269         0.473232147037206         0.377128760254233     1  1  1
   1         0.437911855367660         0.549831407817082         0.470319603236657     1  1  1
   1         0.604799020569938         0.564807101527067         0.521411880722689     1  1  1
   1         0.522745353778071         0.403574955360130         0.538704027955198     1  1  1
   6         0.533789094042651         0.497892016283560         0.475435439639265     1  1  1
 Force (eV/Angstrom)
   1         0.121017138521748         0.175027567409825         0.337534375367484
   1         0.128436916691310         0.083595064439068         0.166416533606650
   1        -0.387083591641787        -0.258984440886047        -0.408739784800856
   1        -0.151381669085883        -1.058528241040712         0.738075725428586
   6         0.292893653452439         1.054348924774903        -0.838185084201690
 Velocity (bohr/fs)
   1         0.032297730473387         0.074193806216629         0.051591951161677
   1         0.066433416380050         0.053146583096549         0.027315383001787
   1         0.004040921244183        -0.030454131840165         0.024501827721845
   1         0.029357104791727         0.021782797020444         0.023130315520076
   6         0.008329720090354         0.009349646854558         0.008645078056846
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4100000000E+02, Etot,Ep,Ek (eV) =   -0.2193356099E+03  -0.2196486101E+03   0.3130002514E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4100000000E+02   0.48430E+03   0.30000E+03   0.44233E+03   0.10000E+03   0.18135E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.574088411333370         0.477074546357862         0.379697345500731     1  1  1
   1         0.441365890729944         0.552603795456950         0.471685424456038     1  1  1
   1         0.605198114297126         0.563319487675761         0.522904083599639     1  1  1
   1         0.524371315805728         0.405234260702413         0.539574790067203     1  1  1
   6         0.534218119654796         0.498344429936490         0.475926583511709     1  1  1
 Force (eV/Angstrom)
   1        -0.090280964169139         0.434111113728370         1.038126318378707
   1         0.626149378259138        -0.067485279090899         0.190557863861645
   1        -0.607263150969798        -0.479840761126216        -0.563029157669918
   1        -0.013794548716452        -0.830872357356054         0.738394324417119
   6         0.089067338818316         0.940604377942673        -1.408870939483825
 Velocity (bohr/fs)
   1         0.032019746701663         0.068684640822683         0.039150215769604
   1         0.059608795268945         0.053000883152198         0.024086839062692
   1         0.013033981172248        -0.023772057033332         0.033290689756953
   1         0.030850989733198         0.038870893236133         0.009776841252757
   6         0.008039805529145         0.007835445082402         0.010350629865284
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4200000000E+02, Etot,Ep,Ek (eV) =   -0.2193344994E+03  -0.2196245518E+03   0.2900524030E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4200000000E+02   0.44879E+03   0.30000E+03   0.44248E+03   0.10000E+03   0.18584E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.575826031635458         0.480501416366490         0.381272240649851     1  1  1
   1         0.444220578570024         0.555440779718988         0.472868844498467     1  1  1
   1         0.606178477730069         0.562291175360509         0.524935215592062     1  1  1
   1         0.526010481916756         0.407688873531919         0.539738764271857     1  1  1
   6         0.534639990415499         0.498721284078173         0.476530903127423     1  1  1
 Force (eV/Angstrom)
   1        -0.198656767299580         0.564993867549376         1.376422594234362
   1         0.919909199658058        -0.153794920010280         0.190580191007730
   1        -0.608190472982958        -0.508405195678083        -0.550802605014725
   1         0.148195416932631        -0.332444971595131         0.546287506841149
   6        -0.259253884142610         0.427301691185930        -1.566256735285823
 Velocity (bohr/fs)
   1         0.034632954170672         0.059648546484544         0.017312578917350
   1         0.045625949197572         0.055002183107367         0.020639754437761
   1         0.024026773536894        -0.014834173765502         0.043364394795999
   1         0.029635442871670         0.049392155092070        -0.001842064106814
   6         0.008168979865294         0.006797182286378         0.012608799814118
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4300000000E+02, Etot,Ep,Ek (eV) =   -0.2193367313E+03  -0.2196188852E+03   0.2821538523E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4300000000E+02   0.43657E+03   0.30000E+03   0.44234E+03   0.10000E+03   0.19021E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.577753805350429         0.483387476647704         0.381529629944929     1  1  1
   1         0.446194733236053         0.558424975824454         0.473869841992496     1  1  1
   1         0.607740998497456         0.561749506336596         0.527493573495747     1  1  1
   1         0.527507796004888         0.410461701274533         0.539379834398019     1  1  1
   6         0.535082687250623         0.499063812729034         0.477261041414815     1  1  1
 Force (eV/Angstrom)
   1        -0.103712305583408         0.559001273458217         1.160918858652801
   1         0.904559668550770        -0.085908059029488         0.167566678798049
   1        -0.399250212709317        -0.363996387090546        -0.369854149716968
   1         0.317970332398974         0.388719538011542         0.180947928335696
   6        -0.718822732855217        -0.499272736731418        -1.142362716213376
 Velocity (bohr/fs)
   1         0.037367637230717         0.049482921930491        -0.005635616883892
   1         0.029125107825479         0.057170102167250         0.017400606437183
   1         0.033138257561678        -0.006944008917603         0.051690988542094
   1         0.025419351702970         0.048883197274318        -0.008419318871264
   6         0.008911355812011         0.006851809472168         0.014664685717798
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4400000000E+02, Etot,Ep,Ek (eV) =   -0.2193372543E+03  -0.2196053522E+03   0.2680978717E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4400000000E+02   0.41482E+03   0.30000E+03   0.44172E+03   0.10000E+03   0.19436E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.579780852043274         0.485738463287085         0.380675792645246     1  1  1
   1         0.447303047233934         0.561491402758705         0.474710445374146     1  1  1
   1         0.609685679870660         0.561556253106533         0.530405954218758     1  1  1
   1         0.528700750242999         0.412862448328370         0.538847701936650     1  1  1
   6         0.535583127697877         0.499446448363077         0.478082946624122     1  1  1
 Force (eV/Angstrom)
   1         0.151321730595050         0.479089119278334         0.539309611903723
   1         0.625966094118815         0.137528065912811         0.128172587235603
   1        -0.081774745117685        -0.137567232620633        -0.092845250237199
   1         0.469975271756453         1.152388720736981        -0.241125413940772
   6        -1.163929047573389        -1.633035687281919        -0.334077828733515
 Velocity (bohr/fs)
   1         0.036937048590032         0.040094236160667        -0.021012804611141
   1         0.015282743471789         0.056703241065891         0.014725884603693
   1         0.037488738221243        -0.002407772716986         0.055875729391689
   1         0.018293022692614         0.034945122825398        -0.007875062314497
   6         0.010340394816870         0.008470265999459         0.015785327933631
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4500000000E+02, Etot,Ep,Ek (eV) =   -0.2193355066E+03  -0.2195755199E+03   0.2400133336E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4500000000E+02   0.37137E+03   0.30000E+03   0.44015E+03   0.10000E+03   0.19807E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.581663054219080         0.487630867858793         0.379305730478433     1  1  1
   1         0.447812189148410         0.564426188413094         0.475428362500342     1  1  1
   1         0.611708635682147         0.561494678646536         0.533407206020476     1  1  1
   1         0.529443846149528         0.414160133799186         0.538546373696132     1  1  1
   6         0.536177067507907         0.499960267076079         0.478931688575901     1  1  1
 Force (eV/Angstrom)
   1         0.434446132855938         0.391062017373096        -0.168157364061482
   1         0.236466535377841         0.433885328661007         0.081710255428135
   1         0.229724525531092         0.081726575276818         0.186593938020922
   1         0.572736314698854         1.603256946504674        -0.474279201794572
   6        -1.470410991848454        -2.509725261446715         0.375973786561917
 Velocity (bohr/fs)
   1         0.031639253289658         0.032224424772913        -0.024369575709435
   1         0.007482739721978         0.051535270295850         0.012827664494890
   1         0.036150652436291        -0.001902739254920         0.055027848535558
   1         0.008862541973130         0.010022542437666        -0.001404807717771
   6         0.012339901447285         0.011614688458690         0.015753528225084
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4600000000E+02, Etot,Ep,Ek (eV) =   -0.2193343297E+03  -0.2195563095E+03   0.2219797929E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4600000000E+02   0.34346E+03   0.30000E+03   0.43805E+03   0.10000E+03   0.20150E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.583129406403975         0.489148949530440         0.378096627825420     1  1  1
   1         0.448094986300783         0.566945660875961         0.476068066917510     1  1  1
   1         0.613511700154687         0.561354875856222         0.536229850898201     1  1  1
   1         0.529638721291157         0.413923188538567         0.538699023490726     1  1  1
   6         0.536889126623441         0.500675694051351         0.479750228248994     1  1  1
 Force (eV/Angstrom)
   1         0.636657321658915         0.320963725747935        -0.716373206602021
   1        -0.109354061615043         0.692010190374039         0.037138174016948
   1         0.455395670247775         0.235386803828638         0.400364460781808
   1         0.601058874583371         1.461379317911793        -0.336903941950848
   6        -1.580145657881063        -2.705312550162132         0.620175875245555
 Velocity (bohr/fs)
   1         0.021951991147772         0.025784729338910        -0.016369714001949
   1         0.006333110477806         0.041352458363638         0.011752776829900
   1         0.029954295859123        -0.004770772607950         0.049719285808384
   1        -0.001753483632550        -0.017694607327650         0.005931685993848
   6         0.014655323206175         0.015572986372450         0.014997434545505
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4700000000E+02, Etot,Ep,Ek (eV) =   -0.2193349633E+03  -0.2195647653E+03   0.2298020259E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4700000000E+02   0.35557E+03   0.30000E+03   0.43630E+03   0.10000E+03   0.20506E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.583986352907926         0.490359806088682         0.377573234559430     1  1  1
   1         0.448482456695912         0.568802744127337         0.476672222832437     1  1  1
   1         0.614878861828210         0.560989761818253         0.538669268616593     1  1  1
   1         0.529258265434003         0.412287417209277         0.539174156305891     1  1  1
   6         0.537728120119049         0.501608440974154         0.480518948691900     1  1  1
 Force (eV/Angstrom)
   1         0.716359149264235         0.278224281410251        -1.002371696578532
   1        -0.318472903725509         0.838520378364588         0.000435733147699
   1         0.557655082233706         0.297136266677805         0.515338712970566
   1         0.551060587731150         0.810166161945393         0.090716233211677
   6        -1.501829853295006        -2.208390848246996         0.402278515926641
 Velocity (bohr/fs)
   1         0.009715054387952         0.020365559721680        -0.000825060157393
   1         0.010202458435888         0.027510050542950         0.011412951309905
   1         0.020792073329676        -0.009587011934649         0.041437493185173
   1        -0.012173469865594        -0.038238894098307         0.008158254175114
   6         0.016994592388269         0.019302566600510         0.014221375151557
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4800000000E+02, Etot,Ep,Ek (eV) =   -0.2193357627E+03  -0.2195899974E+03   0.2542347063E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4800000000E+02   0.39337E+03   0.30000E+03   0.43540E+03   0.10000E+03   0.20899E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.584157603480479         0.491304347547891         0.378009307218875     1  1  1
   1         0.449174768000199         0.569857199238303         0.477275961665447     1  1  1
   1         0.615712238428416         0.560340230209375         0.540615406310379     1  1  1
   1         0.528350336725627         0.409876158274958         0.539562455928391     1  1  1
   6         0.538687756822740         0.502718589721837         0.481255353775913     1  1  1
 Force (eV/Angstrom)
   1         0.660962076663129         0.240292798271347        -1.014396480478709
   1        -0.374436549025334         0.843358022198784        -0.027974037361719
   1         0.514861014995953         0.266418960804947         0.502274571115860
   1         0.435937645293761        -0.045558576211419         0.577915617949543
   6        -1.240189862571601        -1.297013590878445        -0.031086368366983
 Velocity (bohr/fs)
   1        -0.002741699171103         0.015675993223927         0.017414972519393
   1         0.016469262525722         0.012298824317922         0.011662012939517
   1         0.011092034980007        -0.014683911955879         0.032234006257315
   1        -0.021100068483672        -0.045154149657850         0.002111021303900
   6         0.019075829631965         0.021963225176636         0.013939634317383
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4900000000E+02, Etot,Ep,Ek (eV) =   -0.2193362315E+03  -0.2196182554E+03   0.2820239437E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4900000000E+02   0.43637E+03   0.30000E+03   0.43542E+03   0.10000E+03   0.21336E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.583696183963954         0.492018881762426         0.379416355875771     1  1  1
   1         0.450225488376943         0.570104395636752         0.477906477128063     1  1  1
   1         0.616052792254485         0.559435683504146         0.542080768920587     1  1  1
   1         0.527025130356976         0.407508507816053         0.539397577178943     1  1  1
   6         0.539747018982221         0.503932928621412         0.481994256053066     1  1  1
 Force (eV/Angstrom)
   1         0.485614645956341         0.225689884924324        -0.755508815133483
   1        -0.269084769698617         0.709286704576818        -0.047352627146809
   1         0.333842322183103         0.141987921371942         0.371891005312302
   1         0.290223964309926        -0.755284149418880         0.906108325060421
   6        -0.847244949687419        -0.315619003770272        -0.469279196059686
 Velocity (bohr/fs)
   1        -0.013111555818452         0.011461557739970         0.033422330625314
   1         0.022289390994260        -0.001743588128881         0.012343281534341
   1         0.003416201545532        -0.018377621010333         0.024327887517264
   1        -0.027667611366625        -0.037911176642589        -0.011310771801310
   6         0.020660226363295         0.023187239357483         0.014319419860909
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5000000000E+02, Etot,Ep,Ek (eV) =   -0.2193366626E+03  -0.2196413035E+03   0.3046408427E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5000000000E+02   0.47136E+03   0.30000E+03   0.43614E+03   0.10000E+03   0.21807E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.582769936173368         0.492517386578845         0.381546574357754     1  1  1
   1         0.451533775550974         0.569672665817783         0.478582318324019     1  1  1
   1         0.616073793629406         0.558395226564375         0.543190159041955     1  1  1
   1         0.525422122843848         0.405863812133169         0.538365375393923     1  1  1
   6         0.540874341014488         0.505172621451103         0.482770855907995     1  1  1
 Force (eV/Angstrom)
   1         0.208800014170788         0.225633406886593        -0.260624770264303
   1        -0.034284341463288         0.455809097699976        -0.058766829366265
   1         0.035493509154316        -0.054916746748067         0.136184206539514
   1         0.139047734074134        -1.197894479298589         1.020491311657548
   6        -0.357511255516778         0.571299253574720        -0.832337178936166
 Velocity (bohr/fs)
   1        -0.019391973288367         0.007379704563152         0.042612434878486
   1         0.025033118589563        -0.012280934833808         0.013303045961636
   1         0.000075858461513        -0.019165109175018         0.019732759246268
   1        -0.031550025763489        -0.020246259863017        -0.028735303152303
   6         0.021574655777984         0.022993173919043         0.015307367708611
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5100000000E+02, Etot,Ep,Ek (eV) =   -0.2193363610E+03  -0.2196529626E+03   0.3166016152E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5100000000E+02   0.48987E+03   0.30000E+03   0.43719E+03   0.10000E+03   0.22297E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.581643825897129         0.492799916057685         0.383926261761542     1  1  1
   1         0.452874879550862         0.568804637468797         0.479314410879141     1  1  1
   1         0.616060820768299         0.557407335701062         0.544169194219939     1  1  1
   1         0.523686019430957         0.405365735951891         0.536356363664965     1  1  1
   6         0.542030382215373         0.506366421349198         0.483614318082415     1  1  1
 Force (eV/Angstrom)
   1        -0.115798711282316         0.229232917754255         0.363440627531412
   1         0.264424487776400         0.134316815663933        -0.062491733759207
   1        -0.312486087636725        -0.274458953110465        -0.150576967458827
   1         0.005115629130242        -1.343815481993876         0.933334052419026
   6         0.152749071172664         1.251870992458569        -1.084053808760087
 Velocity (bohr/fs)
   1        -0.020233094654207         0.003265807527587         0.041682548827338
   1         0.022951687596777        -0.017618145161512         0.014399731331283
   1         0.002581031708603        -0.016186173074824         0.019862930097069
   1        -0.032853866475355         0.002741445554138        -0.046406069128732
   6         0.021730073582492         0.021609358260940         0.016761939415006
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5200000000E+02, Etot,Ep,Ek (eV) =   -0.2193353369E+03  -0.2196580533E+03   0.3227164090E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5200000000E+02   0.49933E+03   0.30000E+03   0.43839E+03   0.10000E+03   0.22796E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.580628557654902         0.492863024762451         0.385958065342168     1  1  1
   1         0.453962877555500         0.567808041635033         0.480106320256076     1  1  1
   1         0.616346958261448         0.556682155780544         0.545292361030855     1  1  1
   1         0.521945019359617         0.406153954235478         0.533453968549982     1  1  1
   6         0.543174152959696         0.507459657436882         0.484544863177005     1  1  1
 Force (eV/Angstrom)
   1        -0.401865324856651         0.206315249264147         0.913338917480592
   1         0.525045465464785        -0.186506434426353        -0.059691480787009
   1        -0.592283172359041        -0.438374826669651        -0.389134789859079
   1        -0.089974171109774        -1.181100626228833         0.667924915189184
   6         0.557318463474563         1.593340301023350        -1.135996360101176
 Velocity (bohr/fs)
   1        -0.015551243243526        -0.000673372438214         0.030135113238558
   1         0.015811572085102        -0.017146132382629         0.015504779423191
   1         0.010763935948670        -0.009739169604510         0.024744185266361
   1        -0.032086389778619         0.025577264189141        -0.060888157960472
   6         0.021191120857209         0.019449796943450         0.018446993343529
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5300000000E+02, Etot,Ep,Ek (eV) =   -0.2193356845E+03  -0.2196696923E+03   0.3340078154E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5300000000E+02   0.51680E+03   0.30000E+03   0.43987E+03   0.10000E+03   0.23313E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.579997953192717         0.492728649387966         0.387115624794903     1  1  1
   1         0.454548304273322         0.566989968967194         0.480955366064585     1  1  1
   1         0.617200026688528         0.556376586379950         0.546788006007850     1  1  1
   1         0.520290142182253         0.408072717015927         0.529912238546494     1  1  1
   6         0.544273153860610         0.508424899208125         0.485566663778970     1  1  1
 Force (eV/Angstrom)
   1        -0.550023258031551         0.115862776762951         1.124718855660438
   1         0.624280797824504        -0.421321908064898        -0.052270649495924
   1        -0.674963890887163        -0.464547953862069        -0.469157534402275
   1        -0.124103004989614        -0.711331369841888         0.260053782524968
   6         0.728092949273953         1.474914106171886        -0.868624861134765
 Velocity (bohr/fs)
   1        -0.006942182938998        -0.003587211415509         0.011702533429851
   1         0.005416848072115        -0.011648817939135         0.016517386096658
   1         0.022225157970181        -0.001572965273805         0.032506743312871
   1        -0.030150235325258         0.042692776938499        -0.069280972743163
   6         0.020215472837538         0.017120942300852         0.019968533221962
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5400000000E+02, Etot,Ep,Ek (eV) =   -0.2193376734E+03  -0.2196813655E+03   0.3436920798E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5400000000E+02   0.53178E+03   0.30000E+03   0.44157E+03   0.10000E+03   0.23845E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.579893828654177         0.492483370656263         0.387196608141804     1  1  1
   1         0.454536172066185         0.566575183838106         0.481854445116514     1  1  1
   1         0.618699167681720         0.556515680305329         0.548732726581709     1  1  1
   1         0.518754055873524         0.410672363158692         0.526121586168236     1  1  1
   6         0.545313666465404         0.509271659935043         0.486658241719319     1  1  1
 Force (eV/Angstrom)
   1        -0.531216668257219        -0.057834826567158         0.892355700034408
   1         0.495728974167426        -0.525266661530661        -0.044115190783517
   1        -0.514138454175067        -0.329553233103121        -0.350198194602842
   1        -0.080282146190747         0.025298901306116        -0.232757630224328
   6         0.635139100839160         0.883441057722944        -0.269828563708541
 Velocity (bohr/fs)
   1         0.002836755369980        -0.004112027167651        -0.006540270193256
   1        -0.004712732051100        -0.003087691956828         0.017389117858531
   1         0.032979624386655         0.005609035991235         0.039917151430661
   1        -0.028301737377606         0.048897384282952        -0.069527844305090
   6         0.019180757697424         0.015330912647688         0.020832637755670
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5500000000E+02, Etot,Ep,Ek (eV) =   -0.2193379780E+03  -0.2196650204E+03   0.3270424388E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5500000000E+02   0.50602E+03   0.30000E+03   0.44274E+03   0.10000E+03   0.24351E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.580298182451525         0.492293451174610         0.386423432407324     1  1  1
   1         0.454049530193035         0.566663181723769         0.482795751041463     1  1  1
   1         0.620690439816903         0.556970221184028         0.551012655378244     1  1  1
   1         0.517294815293734         0.413247793300709         0.522553728403841     1  1  1
   6         0.546303157831983         0.510047453126510         0.487771495206659     1  1  1
 Force (eV/Angstrom)
   1        -0.402208695028318        -0.278302017868227         0.355177694611269
   1         0.175724276623261        -0.509315197989496        -0.038618601773199
   1        -0.182803717599108        -0.086621627924626        -0.093597471048510
   1         0.017696540076518         0.845129853987428        -0.699651123796680
   6         0.395099344243229         0.030014923344752         0.473735126651575
 Velocity (bohr/fs)
   1         0.011278830825827        -0.001071941997664        -0.017823198068943
   1        -0.010785482193968         0.006269261975276         0.018137377919790
   1         0.039282901149749         0.009373000115005         0.043930923333343
   1        -0.027735701323683         0.041025062059714        -0.061094963255628
   6         0.018398790080858         0.014637584807164         0.020677869381623
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5600000000E+02, Etot,Ep,Ek (eV) =   -0.2193355335E+03  -0.2196173271E+03   0.2817936718E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5600000000E+02   0.43601E+03   0.30000E+03   0.44262E+03   0.10000E+03   0.24787E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.581087528701384         0.492369921200998         0.385310282093936     1  1  1
   1         0.453394685789558         0.567238693951114         0.483774022527806     1  1  1
   1         0.622856690893210         0.557507675916622         0.553382175276048     1  1  1
   1         0.515818635661036         0.415014268740356         0.519655573719916     1  1  1
   6         0.547260910548343         0.510820835194884         0.488846693167712     1  1  1
 Force (eV/Angstrom)
   1        -0.245599956083629        -0.484360384022821        -0.242088903094942
   1        -0.227997671935206        -0.421840960490417        -0.039250125492466
   1         0.187785799099056         0.174021182990377         0.190591959786228
   1         0.074772192317983         1.374267606664856        -0.988948370576970
   6         0.213604953961260        -0.643253027973634         1.077889166758723
 Velocity (bohr/fs)
   1         0.017137734739031         0.005825720951454        -0.018845994479607
   1        -0.010312711724132         0.014690814313852         0.018841637410783
   1         0.039237842262767         0.008582542015521         0.043053686839744
   1        -0.028572006021289         0.020952411833677        -0.045822950187512
   6         0.017936773688893         0.015103042431419         0.019500161486605
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5700000000E+02, Etot,Ep,Ek (eV) =   -0.2193340596E+03  -0.2195720987E+03   0.2380390467E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5700000000E+02   0.36831E+03   0.30000E+03   0.44132E+03   0.10000E+03   0.25155E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.582111962184806         0.492910018927257         0.384428858249120     1  1  1
   1         0.452958079788111         0.568217990551984         0.484789864067362     1  1  1
   1         0.624843194201167         0.557878558312874         0.555569261360427     1  1  1
   1         0.514270884403816         0.415465301070900         0.517704036210861     1  1  1
   6         0.548201504205804         0.511645890299808         0.489835303419278     1  1  1
 Force (eV/Angstrom)
   1        -0.119829050484271        -0.625411249452280        -0.707028935599821
   1        -0.585760035261153        -0.318272825090632        -0.044811524028411
   1         0.475165343076737         0.372984601473998         0.402614595060705
   1        -0.022347994744065         1.313011150926699        -1.032564612486002
   6         0.254830449915581        -0.739611989620078         1.384206286818132
 Velocity (bohr/fs)
   1         0.020442743761223         0.015862705414335        -0.010261993309392
   1        -0.002952933173925         0.021384543314097         0.019601906861465
   1         0.033241986797593         0.003635318285732         0.037688614608051
   1        -0.029046140375292        -0.003351845297960        -0.027540004588174
   6         0.017581223652848         0.016152659310892         0.017631391278328
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5800000000E+02, Etot,Ep,Ek (eV) =   -0.2193344742E+03  -0.2195524743E+03   0.2180000295E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5800000000E+02   0.33730E+03   0.30000E+03   0.43952E+03   0.10000E+03   0.25492E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.583251095525785         0.494048757641965         0.384224199494860     1  1  1
   1         0.453082160801504         0.569501936547595         0.485848599007159     1  1  1
   1         0.626374871263346         0.557892421434691         0.557370966466509     1  1  1
   1         0.512744524552131         0.414659524711282         0.516740865157955     1  1  1
   6         0.549121627126898         0.512530359034692         0.490712719259092     1  1  1
 Force (eV/Angstrom)
   1        -0.045905953683437        -0.682537356552846        -0.960443179419696
   1        -0.818532539042580        -0.232542578583148        -0.053690708285657
   1         0.619419980484788         0.472825701267460         0.495045911968330
   1        -0.277929570972804         0.719217145079114        -0.887938138899709
   6         0.522485910963003        -0.271231635386936         1.412150163836850
 Velocity (bohr/fs)
   1         0.021941682472224         0.027692039883455         0.004818939745573
   1         0.009747754358959         0.026366221960249         0.020492779673018
   1         0.023342350192644        -0.004014349998343         0.029570003273773
   1        -0.026330373301472        -0.021731702213355        -0.010170614620783
   6         0.016991227982491         0.016919905945825         0.015508911575473
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5900000000E+02, Etot,Ep,Ek (eV) =   -0.2193348904E+03  -0.2195547122E+03   0.2198218241E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5900000000E+02   0.34012E+03   0.30000E+03   0.43784E+03   0.10000E+03   0.25833E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.584434169850417         0.495840818211915         0.384938872867710     1  1  1
   1         0.453989737680505         0.571008471310551         0.486958726464610     1  1  1
   1         0.627313642154252         0.557453697805919         0.558698815730810     1  1  1
   1         0.511484197703901         0.413165316758825         0.516627624715696     1  1  1
   6         0.549999778331731         0.513436616026450         0.491476695932886     1  1  1
 Force (eV/Angstrom)
   1        -0.030482495926274        -0.655238594788018        -0.974934070578394
   1        -0.886991410541815        -0.186540385984402        -0.062871257406198
   1         0.602771721847362         0.467259436475420         0.453170926167052
   1        -0.575329718964006        -0.053971566183631        -0.670600869786493
   6         0.886314796916014         0.436672815107599         1.262127788188291
 Velocity (bohr/fs)
   1         0.022632554052240         0.039791138502851         0.022322857490538
   1         0.025172835399682         0.030156487522229         0.021546988127552
   1         0.012288617373256        -0.012516657713457         0.020994150922957
   1        -0.018613334968921        -0.027748308998001         0.003925106825973
   6         0.015921925495270         0.016794333418799         0.013479091424457
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6000000000E+02, Etot,Ep,Ek (eV) =   -0.2193350737E+03  -0.2195710865E+03   0.2360128087E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6000000000E+02   0.36518E+03   0.30000E+03   0.43663E+03   0.10000E+03   0.26198E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.585646421890525         0.498260070378430         0.386586748987065     1  1  1
   1         0.455746338965796         0.572693561737718         0.488129034022294     1  1  1
   1         0.627675442516260         0.556567715431547         0.559592891711668     1  1  1
   1         0.510774574016107         0.411722770160008         0.517156280574305     1  1  1
   6         0.550806731151315         0.514307794737416         0.492139284859564     1  1  1
 Force (eV/Angstrom)
   1        -0.077439558642634        -0.554674389673469        -0.747482637768201
   1        -0.782909317470439        -0.194264159631341        -0.070330621989888
   1         0.436504490524852         0.369867560100767         0.285060785956072
   1        -0.798657038384568        -0.705122615246891        -0.455249328966140
   6         1.215444831680198         1.090483108908978         0.995679644753905
 Velocity (bohr/fs)
   1         0.023608621517146         0.050733820276443         0.037900719835195
   1         0.040275733289699         0.033600555826418         0.022751691107515
   1         0.002889206826460        -0.020087792534936         0.014317443750884
   1        -0.006186738974097        -0.020882917709323         0.014107508872984
   6         0.014326655997017         0.015635197411277         0.011765379122775
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6100000000E+02, Etot,Ep,Ek (eV) =   -0.2193355029E+03  -0.2195960461E+03   0.2605432167E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6100000000E+02   0.40313E+03   0.30000E+03   0.43608E+03   0.10000E+03   0.26601E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.586932798746859         0.501210254512019         0.388950112308664     1  1  1
   1         0.458252337720491         0.574564600992388         0.489366661752270     1  1  1
   1         0.627619422636147         0.555327697401487         0.560214108720414     1  1  1
   1         0.510829421449210         0.410955163930011         0.518120699154677     1  1  1
   6         0.551516046303477         0.515091374057325         0.492721890034219     1  1  1
 Force (eV/Angstrom)
   1        -0.185504908445869        -0.401125596102364        -0.298025326393637
   1        -0.523651915762535        -0.261526606389618        -0.074547198624051
   1         0.159662360509326         0.208532383355379         0.023159226608189
   1        -0.893301077063702        -1.099567807485942        -0.268751941892420
   6         1.434783412059315         1.557470329695908         0.625855347468585
 Velocity (bohr/fs)
   1         0.025986740988900         0.059378256048164         0.047356491523331
   1         0.052092520097176         0.037722813684596         0.024061993507266
   1        -0.002502638883614        -0.025318950973922         0.011529843686203
   1         0.009115650097987        -0.004560956337362         0.020655513243899
   6         0.012315089962954         0.013625357991047         0.010534607878410
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6200000000E+02, Etot,Ep,Ek (eV) =   -0.2193355380E+03  -0.2196229432E+03   0.2874052140E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6200000000E+02   0.44469E+03   0.30000E+03   0.43622E+03   0.10000E+03   0.27046E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.588396740112707         0.504544394360433         0.391598744205352     1  1  1
   1         0.461259573862155         0.576685972402566         0.490675645743761     1  1  1
   1         0.627410574623511         0.553888073060853         0.560813157815934     1  1  1
   1         0.511739332874566         0.411240059329489         0.519342365950977     1  1  1
   6         0.552110104142464         0.515749840524632         0.493254219742083     1  1  1
 Force (eV/Angstrom)
   1        -0.334231786402868        -0.228958639640983         0.275795455932896
   1        -0.170345631715119        -0.370857815708633        -0.077790179298081
   1        -0.149506001377895         0.029130386566076        -0.262423770936620
   1        -0.849291015280174        -1.208693334830602        -0.118831934746815
   6         1.495038113632621         1.781692063295487         0.188488926971381
 Velocity (bohr/fs)
   1         0.030687337916802         0.065076856997856         0.047557542674483
   1         0.058369165121431         0.043442217954547         0.025439761553591
   1        -0.002594494915726        -0.027468417996824         0.013693797459668
   1         0.024875982429807         0.016315393825918         0.024160895099542
   6         0.010091308112893         0.011090879812487         0.009916507423717
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6300000000E+02, Etot,Ep,Ek (eV) =   -0.2193350950E+03  -0.2196508460E+03   0.3157509592E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6300000000E+02   0.48855E+03   0.30000E+03   0.43705E+03   0.10000E+03   0.27534E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.590180606723199         0.508097692445078         0.393983385864425     1  1  1
   1         0.464429864118110         0.579162327336889         0.492059090164078     1  1  1
   1         0.627344833119627         0.552420565238072         0.561663397829052     1  1  1
   1         0.513462182048186         0.412681910849167         0.520677778169891     1  1  1
   6         0.552584064359315         0.516265182225935         0.493771407981833     1  1  1
 Force (eV/Angstrom)
   1        -0.463794447289543        -0.074896301814554         0.780571150825237
   1         0.177994944180699        -0.473615849678730        -0.082213473271925
   1        -0.386057907922088        -0.116857777313436        -0.472789610086661
   1        -0.667550582198370        -1.020261739740339        -0.014900546046082
   6         1.331370115781760         1.685606398382683        -0.205418811929508
 Velocity (bohr/fs)
   1         0.037904838046500         0.067824978534183         0.038003563369807
   1         0.058299983293339         0.051079797437691         0.026886864837192
   1         0.002249246331914        -0.026674994889456         0.020343206274638
   1         0.038594584606427         0.036474484919166         0.025370396938851
   6         0.007946018624671         0.008459144288596         0.009929357479792
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6400000000E+02, Etot,Ep,Ek (eV) =   -0.2193357488E+03  -0.2196826471E+03   0.3468983386E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6400000000E+02   0.53675E+03   0.30000E+03   0.43861E+03   0.10000E+03   0.28071E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.592408415406376         0.511722680951328         0.395620868137263     1  1  1
   1         0.467429778370410         0.582092025348500         0.493521228971402     1  1  1
   1         0.627648624603517         0.551064913182805         0.562966190046433     1  1  1
   1         0.515824007800365         0.415100352567519         0.522027453128116     1  1  1
   6         0.552951074536812         0.516645117800491         0.494305097681064     1  1  1
 Force (eV/Angstrom)
   1        -0.484810144388275         0.037986460192079         0.970235990765576
   1         0.403263167426357        -0.493751881840387        -0.088568514482440
   1        -0.461896736693698        -0.192460326491066        -0.520678318410882
   1        -0.352673461504310        -0.518498729916859         0.024760288326326
   6         0.889028223941169         1.166199283164060        -0.383721164097192
 Velocity (bohr/fs)
   1         0.046484197313661         0.068158798119869         0.022168932579489
   1         0.053042975041240         0.059828854088874         0.028431449421917
   1         0.009918308449302        -0.023877463479997         0.029328318041710
   1         0.047821683737836         0.050391325519679         0.025281223565618
   6         0.006260700428841         0.006294577724076         0.010376524235290
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6500000000E+02, Etot,Ep,Ek (eV) =   -0.2193378005E+03  -0.2197049670E+03   0.3671664720E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6500000000E+02   0.56811E+03   0.30000E+03   0.44060E+03   0.10000E+03   0.28639E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.595100282298134         0.515311308979416         0.396329644645614     1  1  1
   1         0.470043690833703         0.585494340561756         0.495068145184157     1  1  1
   1         0.628394541679580         0.549893483333628         0.564767373336042     1  1  1
   1         0.518523411090172         0.418015099065261         0.523353427643647     1  1  1
   6         0.553246668357270         0.516931371642409         0.494869612012089     1  1  1
 Force (eV/Angstrom)
   1        -0.339990511810023         0.129494806379460         0.745074255139897
   1         0.433438738137401        -0.361810836024121        -0.093827180142417
   1        -0.356885859554183        -0.196054264310567        -0.382846985050088
   1         0.067251146606312         0.259103123455742        -0.009777634263362
   6         0.190451071751737         0.165381167268443        -0.260082068179901
 Velocity (bohr/fs)
   1         0.053943850382386         0.066644065881545         0.006655342424673
   1         0.045475684823244         0.067566725059081         0.030081070567227
   1         0.017323533046080        -0.020363664069511         0.037499971703698
   1         0.050403097114767         0.052737348424983         0.025145717609702
   6         0.005441358211499         0.005283886659244         0.010865181285009
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6600000000E+02, Etot,Ep,Ek (eV) =   -0.2193377036E+03  -0.2196909864E+03   0.3532828939E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6600000000E+02   0.54662E+03   0.30000E+03   0.44221E+03   0.10000E+03   0.29186E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.598117586662006         0.518775985129508         0.396325239245331     1  1  1
   1         0.472242717580024         0.589242979568674         0.496704872374749     1  1  1
   1         0.629482068382772         0.548909715792540         0.566935016131706     1  1  1
   1         0.521158441868430         0.420681833155052         0.524688761269116     1  1  1
   6         0.553526963088935         0.517204340281258         0.495455018946229     1  1  1
 Force (eV/Angstrom)
   1        -0.066136983339638         0.229596145071474         0.241417845550171
   1         0.297437040415924        -0.079582205481060        -0.092221765767956
   1        -0.139615624294787        -0.157400883970623        -0.126136756455767
   1         0.497981677835156         1.111806187712335        -0.088710023407945
   6        -0.593110767884403        -1.107924212592237         0.062414815184802
 Velocity (bohr/fs)
   1         0.057616944229632         0.063396379428083        -0.002266678636881
   1         0.038865506105065         0.071558767174753         0.031763732407835
   1         0.021813986332928        -0.017166948885402         0.042103316888649
   1         0.045291024589481         0.040338585435227         0.026036458605430
   6         0.005746983423191         0.005999292051249         0.011015213922051
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6700000000E+02, Etot,Ep,Ek (eV) =   -0.2193351135E+03  -0.2196451717E+03   0.3100581305E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6700000000E+02   0.47974E+03   0.30000E+03   0.44277E+03   0.10000E+03   0.29665E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.601198197065087         0.522020892825882         0.396089749709904     1  1  1
   1         0.474157038856094         0.593067794324260         0.498429873847366     1  1  1
   1         0.630703234567831         0.548076611708250         0.569223396494261     1  1  1
   1         0.523316806702302         0.422284351089858         0.526109007751756     1  1  1
   6         0.553854902888800         0.517566309369144         0.496035412047730     1  1  1
 Force (eV/Angstrom)
   1         0.239040052229525         0.343585956676039        -0.296305893297672
   1         0.094213115619766         0.278941163943899        -0.079662507812769
   1         0.097132069927091        -0.109319369609040         0.152802511034754
   1         0.787450069574884         1.623723797768957        -0.102440907423773
   6        -1.219755316998496        -2.141296261555932         0.320908547522319
 Velocity (bohr/fs)
   1         0.056053176186113         0.058212412135978        -0.001770260756101
   1         0.035323348049804         0.069755727064274         0.033318286273968
   1         0.022198215630429        -0.014754680486784         0.041862146762898
   1         0.033665336846457         0.015597935076339         0.027765263762231
   6         0.007122978056585         0.008465502860985         0.010724265299680
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6800000000E+02, Etot,Ep,Ek (eV) =   -0.2193341276E+03  -0.2196047570E+03   0.2706294207E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6800000000E+02   0.41874E+03   0.30000E+03   0.44241E+03   0.10000E+03   0.30084E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.604049999346679         0.524936921505606         0.396137882915517     1  1  1
   1         0.475981179738528         0.596625607783900         0.500231127933702     1  1  1
   1         0.631831426348604         0.547348147659675         0.571365514943036     1  1  1
   1         0.524721427678164         0.422332647510234         0.527627310235359     1  1  1
   6         0.554280826620865         0.518100290519437         0.496590026305783     1  1  1
 Force (eV/Angstrom)
   1         0.490618640958307         0.454444567710172        -0.689120783401483
   1        -0.075239484271782         0.613565581577525        -0.055561824835263
   1         0.281232493245879        -0.071406138966749         0.374560097488796
   1         0.821255754354295         1.437749482346643         0.056029710833801
   6        -1.526788715548152        -2.453727365575335         0.307224993760770
 Velocity (bohr/fs)
   1         0.049454005018078         0.050994873200434         0.007142124409454
   1         0.035151746940801         0.061683727323423         0.034541280703499
   1         0.018776214988748        -0.013120164819862         0.037092579629991
   1         0.019115897238272        -0.012090608060976         0.028185015398537
   6         0.009207649329702         0.011953199996462         0.010247501798467
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6900000000E+02, Etot,Ep,Ek (eV) =   -0.2193351451E+03  -0.2195851419E+03   0.2499967790E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6900000000E+02   0.38681E+03   0.30000E+03   0.44161E+03   0.10000E+03   0.30471E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.606432183551473         0.527417957777617         0.396845639604555     1  1  1
   1         0.477877339535356         0.599596118878007         0.502085565562496     1  1  1
   1         0.632690423582768         0.546688033263669         0.573149106059291     1  1  1
   1         0.525339946138303         0.421004736240056         0.529091981318014     1  1  1
   6         0.554829398526624         0.518831381575686         0.497119960931340     1  1  1
 Force (eV/Angstrom)
   1         0.625455915823644         0.530919510591601        -0.839668429620306
   1        -0.138759469236274         0.827567960965651        -0.024847291483727
   1         0.369401240337058        -0.051104375398253         0.489916110786862
   1         0.662223569743221         0.680264020392694         0.367014205506631
   6        -1.516539889753021        -1.994238451432242         0.002802834231027
 Velocity (bohr/fs)
   1         0.039360015725201         0.042083054186619         0.020968783079824
   1         0.037087193934258         0.048649843108751         0.035268515953368
   1         0.012891760495575        -0.012012156566514         0.029274093367351
   1         0.005699029769470        -0.031246322604334         0.024358926239880
   6         0.011517584886149         0.015329277879301         0.010012185670554
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7000000000E+02, Etot,Ep,Ek (eV) =   -0.2193355997E+03  -0.2195733119E+03   0.2377122018E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7000000000E+02   0.36780E+03   0.30000E+03   0.44055E+03   0.10000E+03   0.30839E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.608215684013356         0.529390800151796         0.398357123343782     1  1  1
   1         0.479906319306070         0.601774485439065         0.503963786913036     1  1  1
   1         0.633195831520539         0.546076835758475         0.574463751557642     1  1  1
   1         0.525324587013551         0.419025679142342         0.530205347963866     1  1  1
   6         0.555499795309606         0.519722671421388         0.497649670402954     1  1  1
 Force (eV/Angstrom)
   1         0.638460130877495         0.567838401342176        -0.750737976964258
   1        -0.089142445616514         0.897277126566525         0.008288284072576
   1         0.353508550775971        -0.047919046485490         0.486321215428891
   1         0.421599941895429        -0.242565742931470         0.681897095071901
   6        -1.321899873947048        -1.178248014286458        -0.429477210787347
 Velocity (bohr/fs)
   1         0.027928920047074         0.032145679903576         0.035352719297917
   1         0.039148381938564         0.033050018043638         0.035418278746985
   1         0.006353627673830        -0.011116570017959         0.020444818424876
   1        -0.004103274973856        -0.035204948575473         0.014872374133768
   6         0.013672006503185         0.017737246337503         0.010336038412488
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7100000000E+02, Etot,Ep,Ek (eV) =   -0.2193351014E+03  -0.2195626637E+03   0.2275623699E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7100000000E+02   0.35210E+03   0.30000E+03   0.43931E+03   0.10000E+03   0.31191E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.609388053152980         0.530820110022911         0.400587210282089     1  1  1
   1         0.482020625846655         0.603093982150193         0.505834074753308     1  1  1
   1         0.633362862576783         0.545511506160804         0.575312892456638     1  1  1
   1         0.524905674217247         0.417278804942266         0.530666005610044     1  1  1
   6         0.556276381379748         0.520708610884055         0.498213880126639     1  1  1
 Force (eV/Angstrom)
   1         0.524443104617808         0.554398551620704        -0.434643225754570
   1         0.065295026597912         0.811640377732175         0.038329197443466
   1         0.235594569981916        -0.060081500012043         0.365177054778262
   1         0.204987730355089        -0.980675205147328         0.892869117358314
   6        -1.027777963515699        -0.323856713642668        -0.862683996287253
 Velocity (bohr/fs)
   1         0.017411403330639         0.021995956734596         0.046073530999531
   1         0.039364062504682         0.017594245052505         0.034996661430808
   1         0.001025667675820        -0.010139792657212         0.012743707087693
   1        -0.009770252342269        -0.024141726179186         0.000629890788490
   6         0.015455449925462         0.018877368082657         0.011316809635051
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7200000000E+02, Etot,Ep,Ek (eV) =   -0.2193348026E+03  -0.2195585097E+03   0.2237071376E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7200000000E+02   0.34614E+03   0.30000E+03   0.43801E+03   0.10000E+03   0.31537E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.610058427583028         0.531718751957962         0.403233335867792     1  1  1
   1         0.484072432265443         0.603636580143210         0.507667674048780     1  1  1
   1         0.633304383512492         0.545003686319452         0.575812487431695     1  1  1
   1         0.524290548037146         0.416470628878290         0.530272012733962     1  1  1
   6         0.557135529685847         0.521720566018742         0.498847389954225     1  1  1
 Force (eV/Angstrom)
   1         0.297842583980080         0.490085639355601         0.065623724720349
   1         0.297808514581375         0.588110780920329         0.061562705186445
   1         0.028653586014249        -0.085687349554034         0.141191574292529
   1         0.053212670852500        -1.399729128588987         0.963136863711727
   6        -0.676128194249479         0.406145559220767        -1.232998971049718
 Velocity (bohr/fs)
   1         0.009974496104364         0.012549444244701         0.049411013132483
   1         0.036080085431109         0.004934630941356         0.034093220178193
   1        -0.001364242604886        -0.008821431623162         0.008164013474009
   1        -0.012105465585299        -0.002612899353553        -0.016156178194622
   6         0.016748742214640         0.018814909520026         0.012907466849280
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7300000000E+02, Etot,Ep,Ek (eV) =   -0.2193345448E+03  -0.2195662012E+03   0.2316563819E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7300000000E+02   0.35843E+03   0.30000E+03   0.43692E+03   0.10000E+03   0.31895E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.610443708358249         0.532148286003085         0.405816646703254     1  1  1
   1         0.485839177640489         0.603616240997639         0.509442345784639     1  1  1
   1         0.633218477357517         0.544577886044712         0.576176934432248     1  1  1
   1         0.523624486914789         0.417002267583931         0.528956109347620     1  1  1
   6         0.558048991917222         0.522699895151818         0.499579947587463     1  1  1
 Force (eV/Angstrom)
   1         0.022495910794459         0.385480023317238         0.623665434223233
   1         0.546357646796360         0.287826401028962         0.080100281558914
   1        -0.216377529962459        -0.112374197060871        -0.129948451681398
   1        -0.021812616596207        -1.481956137423289         0.900022847484327
   6        -0.327385896492521         0.923571731978079        -1.475371120612794
 Velocity (bohr/fs)
   1         0.007077294195494         0.004630662859958         0.043176951664283
   1         0.028445287072364        -0.002987510533962         0.032811993343735
   1         0.000333568234646        -0.007030125550720         0.008062328547527
   1        -0.012389453612383         0.023449606994088        -0.033006946865453
   6         0.017510425614705         0.017805632623140         0.014963163484817
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7400000000E+02, Etot,Ep,Ek (eV) =   -0.2193343544E+03  -0.2195912440E+03   0.2568895714E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7400000000E+02   0.39748E+03   0.30000E+03   0.43639E+03   0.10000E+03   0.32293E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.610807456143320         0.532208840209120         0.407802987637180     1  1  1
   1         0.487082951799376         0.603320395644969         0.511140345871612     1  1  1
   1         0.633339686854088         0.544259649873534         0.576665767538151     1  1  1
   1         0.522979304736281         0.418952428402378         0.526778707918963     1  1  1
   6         0.558988753322734         0.523605033019888         0.500431022977364     1  1  1
 Force (eV/Angstrom)
   1        -0.195861536542713         0.258729420231950         1.043117028422260
   1         0.732036916952128        -0.005476415496136         0.102151344453540
   1        -0.430696757871988        -0.124738505476306        -0.373301637765819
   1        -0.008087122959980        -1.223871497493139         0.719764426918066
   6        -0.095497256229281         1.100905960252225        -1.490228468425777
 Velocity (bohr/fs)
   1         0.008645245690689        -0.001195689139594         0.028102255955772
   1         0.016883244948801        -0.005541137183269         0.031163675182192
   1         0.006185830427532        -0.004885633441236         0.012613817499275
   1        -0.012119034715092         0.047921623679039        -0.047656609206740
   6         0.017831400756526         0.016269021362571         0.017214101462718
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7500000000E+02, Etot,Ep,Ek (eV) =   -0.2193356363E+03  -0.2196340565E+03   0.2984202440E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7500000000E+02   0.46174E+03   0.30000E+03   0.43673E+03   0.10000E+03   0.32755E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.611358681758280         0.532021739714341         0.408790861387296     1  1  1
   1         0.487626023334302         0.603029792293923         0.512740567126067     1  1  1
   1         0.633873157455781         0.544060812869354         0.577511923384281     1  1  1
   1         0.522341863517480         0.422074073813781         0.523912351041618     1  1  1
   6         0.559936186100158         0.524421734220814         0.501401809626709     1  1  1
 Force (eV/Angstrom)
   1        -0.259419039342273         0.129873374442730         1.143082000129525
   1         0.785441800927497        -0.215289810179253         0.134358037457672
   1        -0.542854313331051        -0.105656691760643        -0.514634137700557
   1         0.119279753249223        -0.616627084508177         0.452548846730804
   6        -0.096624528953282         0.817551677130550        -1.211358647085927
 Velocity (bohr/fs)
   1         0.012762889292823        -0.004710286282583         0.008329858626037
   1         0.003158880534822        -0.003544485700933         0.029024639618511
   1         0.014990810371818        -0.002801895719676         0.020644476522775
   1        -0.013124681885136         0.064567440813196        -0.058259232087266
   6         0.017977224293948         0.014812881035691         0.019264649709821
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7600000000E+02, Etot,Ep,Ek (eV) =   -0.2193376706E+03  -0.2196753701E+03   0.3376995029E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7600000000E+02   0.52251E+03   0.30000E+03   0.43786E+03   0.10000E+03   0.33277E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.612158222174533         0.531710324977825         0.408684581907780     1  1  1
   1         0.487417273317427         0.602945263433673         0.514212181438417     1  1  1
   1         0.634926245897736         0.543963110001229         0.578850684838564     1  1  1
   1         0.521590248226099         0.425785952048304         0.520612816332620     1  1  1
   6         0.560891380804226         0.525172760833578         0.502469905696960     1  1  1
 Force (eV/Angstrom)
   1        -0.118320529054582         0.003802046432151         0.821050743555685
   1         0.617900141520725        -0.241585456600190         0.188104750161411
   1        -0.461561793602266        -0.038182763127612        -0.456923191031540
   1         0.321263120421470         0.215310254585717         0.137693242748793
   6        -0.364041707500993         0.067796192767084        -0.682318735818747
 Velocity (bohr/fs)
   1         0.016179237363590        -0.005919272061206        -0.009434129240252
   1        -0.009533209303837         0.000587580587138         0.026108225203542
   1         0.024074939534489        -0.001500984495858         0.029431424683223
   1        -0.017109034922183         0.068197026094639        -0.063597493133725
   6         0.018326877406460         0.014140887705447         0.020701981423390
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7700000000E+02, Etot,Ep,Ek (eV) =   -0.2193372709E+03  -0.2196881041E+03   0.3508331594E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7700000000E+02   0.54283E+03   0.30000E+03   0.43922E+03   0.10000E+03   0.33820E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.613071018498046         0.531395270938632         0.407792396148005     1  1  1
   1         0.486617071912674         0.603091979145152         0.515503742683817     1  1  1
   1         0.636421139325762         0.543901955511599         0.580626811228263     1  1  1
   1         0.520531121242005         0.429291736222731         0.517181482237196     1  1  1
   6         0.561875819273406         0.525918341323287         0.503592812983704     1  1  1
 Force (eV/Angstrom)
   1         0.104966453834225        -0.118035171693678         0.290631032141817
   1         0.311344831719046        -0.162293680016007         0.242407657157057
   1        -0.248229546759151         0.062149360632996        -0.269955316725020
   1         0.545980445341726         1.051926489074441        -0.135226914889915
   6        -0.721647889086008        -0.826429343639243        -0.122694969994206
 Velocity (bohr/fs)
   1         0.016300014144560        -0.004886126079806        -0.019488389390517
   1        -0.017937476521780         0.004240339854740         0.022214589600511
   1         0.030494426607506        -0.001717742934741         0.036005451328605
   1        -0.024952549689128         0.056735897405415        -0.063619799069156
   6         0.019150933342468         0.014716702517705         0.021312999825822
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7800000000E+02, Etot,Ep,Ek (eV) =   -0.2193357351E+03  -0.2196768594E+03   0.3411243636E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7800000000E+02   0.52781E+03   0.30000E+03   0.44036E+03   0.10000E+03   0.34348E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.613883341378313         0.531193199663846         0.406622019600155     1  1  1
   1         0.485518852558976         0.603394041676998         0.516563272350612     1  1  1
   1         0.638153637020364         0.543781311918258         0.582661337699161     1  1  1
   1         0.518949384097380         0.431790620835075         0.513879586769660     1  1  1
   6         0.562918228301804         0.526730309551294         0.504725576456728     1  1  1
 Force (eV/Angstrom)
   1         0.304317803180433        -0.234051422205325        -0.250464863217644
   1        -0.057717223550967        -0.036533740646143         0.280834113595027
   1         0.028689369034206         0.170265018634529        -0.021298452115431
   1         0.606291156824609         1.453881221849139        -0.306000166436664
   6        -0.888910603720935        -1.351075056241988         0.300519622657243
 Velocity (bohr/fs)
   1         0.012598369946200        -0.001701788360264        -0.019851659815949
   1        -0.020231332560044         0.006038572636859         0.017482292103481
   1         0.032479989480386        -0.003819742520326         0.038639605477466
   1        -0.035373911903755         0.034072898728156        -0.059629257928715
   6         0.020373373246523         0.016369463520524         0.021178028042859
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7900000000E+02, Etot,Ep,Ek (eV) =   -0.2193359541E+03  -0.2196631238E+03   0.3271696932E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7900000000E+02   0.50622E+03   0.30000E+03   0.44119E+03   0.10000E+03   0.34854E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.614404372551470         0.531215161415105         0.405691386954290     1  1  1
   1         0.484475879886222         0.603731074150033         0.517353988798105     1  1  1
   1         0.639858673372927         0.543497691373122         0.584716250957854     1  1  1
   1         0.516787307635662         0.432897856524413         0.510870593360188     1  1  1
   6         0.564032044238713         0.527650810732478         0.505834198945146     1  1  1
 Force (eV/Angstrom)
   1         0.411401823927619        -0.334383354908200        -0.656586476917681
   1        -0.397884240600947         0.068135962612215         0.287094575900665
   1         0.283141994315061         0.257790779305811         0.204646892528436
   1         0.364728764878329         1.190183572492962        -0.399470196219215
   6        -0.665534722801431        -1.184122818746423         0.562821742864950
 Velocity (bohr/fs)
   1         0.006125266327064         0.003439243230338        -0.011648116011658
   1        -0.016110786783757         0.005752756166787         0.012345837664974
   1         0.029659727676455        -0.007691160083703         0.036981367519125
   1        -0.044155999653431         0.010159476850035        -0.053248850594976
   6         0.021553222351228         0.018293719647143         0.020522738004807
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8000000000E+02, Etot,Ep,Ek (eV) =   -0.2193367104E+03  -0.2196458725E+03   0.3091620711E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8000000000E+02   0.47836E+03   0.30000E+03   0.44165E+03   0.10000E+03   0.35332E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.614531611648227         0.531557193491735         0.405389236092033     1  1  1
   1         0.483813760316591         0.604002887169399         0.517869899538399     1  1  1
   1         0.641292687412576         0.542967314590276         0.586575277081268     1  1  1
   1         0.514276114351190         0.432865853559349         0.508243971123813     1  1  1
   6         0.565199323118759         0.528666433458425         0.506897609507267     1  1  1
 Force (eV/Angstrom)
   1         0.407428737851468        -0.408247371790177        -0.865663100484063
   1        -0.643375316737951         0.112231776313228         0.255200933646900
   1         0.451339780384872         0.306134221188725         0.347931082949817
   1        -0.105862588613661         0.488851970848863        -0.480726508575952
   6        -0.109626831727491        -0.503402507957644         0.738480540596349
 Velocity (bohr/fs)
   1        -0.001280392079047         0.010155735921892         0.002119396957803
   1        -0.006693438490118         0.004121476236221         0.007441214552042
   1         0.023016935647389        -0.012791404401959         0.031983747840347
   1        -0.046497234291946        -0.005026038036820        -0.045288185189749
   6         0.022141582488769         0.019574578621020         0.019535028557652
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8100000000E+02, Etot,Ep,Ek (eV) =   -0.2193359768E+03  -0.2196165620E+03   0.2805851651E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8100000000E+02   0.43414E+03   0.30000E+03   0.44156E+03   0.10000E+03   0.35766E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.614268861689679         0.532289998216594         0.405915694268376     1  1  1
   1         0.483767476864224         0.604167272409738         0.518141533030235     1  1  1
   1         0.642294680933738         0.542143907432726         0.588101265051639     1  1  1
   1         0.511866252286366         0.432365923566604         0.506077498257185     1  1  1
   6         0.566375408410958         0.529722494915420         0.507901697329645     1  1  1
 Force (eV/Angstrom)
   1         0.295001801952037        -0.451152859933555        -0.856490424116441
   1        -0.757200523292081         0.077449138840219         0.186488922425566
   1         0.505569536827811         0.311120904434259         0.382608756871602
   1        -0.597143253630876        -0.238544701541216        -0.572769788440118
   6         0.557528363174039         0.295245769136974         0.855041388747974
 Velocity (bohr/fs)
   1        -0.007633306680210         0.017928314092949         0.017694879018904
   1         0.005973634195321         0.002405966179130         0.003446487989308
   1         0.014362466872427        -0.018373976454293         0.025376607415571
   1        -0.040139116546742        -0.007289864302698        -0.035760165509032
   6         0.021801617993487         0.019732572947193         0.018325519680379
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8200000000E+02, Etot,Ep,Ek (eV) =   -0.2193348769E+03  -0.2195844826E+03   0.2496057518E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8200000000E+02   0.38621E+03   0.30000E+03   0.44089E+03   0.10000E+03   0.36153E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.613723737260782         0.533454644540480         0.407261981436506     1  1  1
   1         0.484445982532799         0.604257523663727         0.518234660118558     1  1  1
   1         0.642812745444154         0.541022696668476         0.589261021546956     1  1  1
   1         0.510027973204598         0.432094327547776         0.504459278196380     1  1  1
   6         0.567506706998337         0.530754839040733         0.508837098984975     1  1  1
 Force (eV/Angstrom)
   1         0.087068161941173        -0.464331945604262        -0.631446364259775
   1        -0.725919280423951        -0.041723103545834         0.087834802015028
   1         0.444471038433819         0.278996009626791         0.307771384813382
   1        -0.959957099609604        -0.746858357458626        -0.654241819338476
   6         1.157750901019423         0.966600460918570         0.891197993436065
 Velocity (bohr/fs)
   1        -0.011088819666536         0.026208131752744         0.031152060637355
   1         0.019387250093823         0.002082853161683         0.000965452362737
   1         0.005770120298251        -0.023711105390601         0.019132678893200
   1        -0.026056406571824         0.001622307259920        -0.024662840553551
   6         0.020499693332872         0.018774811281727         0.017000095790251
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8300000000E+02, Etot,Ep,Ek (eV) =   -0.2193346277E+03  -0.2195645177E+03   0.2298900181E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8300000000E+02   0.35570E+03   0.30000E+03   0.43986E+03   0.10000E+03   0.36508E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.613095271557528         0.535063747428152         0.409212686379316     1  1  1
   1         0.485819335049666         0.604387712095005         0.518243712107904     1  1  1
   1         0.642905364166670         0.539634432110226         0.590126180581509     1  1  1
   1         0.509108560976413         0.432537621172735         0.503467295622919     1  1  1
   6         0.568545002518454         0.531709535368404         0.509700909983927     1  1  1
 Force (eV/Angstrom)
   1        -0.191993383886840        -0.453605458539797        -0.228914342948641
   1        -0.565801284310455        -0.230972905988121        -0.033318833598827
   1         0.295685507957714         0.220677580394918         0.150845188475112
   1        -1.142584310978237        -0.982536376586670        -0.700144417042347
   6         1.608776476408669         1.444571262970669         0.807862824819183
 Velocity (bohr/fs)
   1        -0.010139856122446         0.034510131178013         0.038933325530280
   1         0.031069815089672         0.004549167426908         0.000472399637774
   1        -0.000923995438847        -0.028230247805384         0.014984863899856
   1        -0.007040624554986         0.017263280188238        -0.012413515375969
   6         0.018399854378290         0.016944693006622         0.015710481192006
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8400000000E+02, Etot,Ep,Ek (eV) =   -0.2193344094E+03  -0.2195626277E+03   0.2282182680E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8400000000E+02   0.35312E+03   0.30000E+03   0.43883E+03   0.10000E+03   0.36861E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.612650581104888         0.537107039531807         0.411382507157751     1  1  1
   1         0.487734270149836         0.604738986809695         0.518284656743085     1  1  1
   1         0.642714953978354         0.538034935910441         0.590846951243115     1  1  1
   1         0.509282825591922         0.433921394439181         0.503145488308127     1  1  1
   6         0.569454063721664         0.532548188116913         0.510499824708069     1  1  1
 Force (eV/Angstrom)
   1        -0.493641206360780        -0.428310831247150         0.254884088981149
   1        -0.314120325490480        -0.465323558695540        -0.162698717274473
   1         0.098194279815943         0.145310301602767        -0.043899416256244
   1        -1.134566209365266        -0.949344324983044        -0.692534316828263
   6         1.845119654205583         1.694849837640620         0.643487075104036
 Velocity (bohr/fs)
   1        -0.003938847264453         0.042486348835005         0.038698450237408
   1         0.039027992483763         0.010846604292999         0.002245219426298
   1        -0.004486318705074        -0.031540311402622         0.014017626117097
   1         0.013554355261499         0.034735574488171         0.000182134388364
   6         0.015778291440103         0.014561821694490         0.014608883180921
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8500000000E+02, Etot,Ep,Ek (eV) =   -0.2193347517E+03  -0.2195797415E+03   0.2449898157E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8500000000E+02   0.37907E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.37241E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.612678401915796         0.539560308941764         0.413308353970093     1  1  1
   1         0.489949879889787         0.605535667256007         0.518481335898574     1  1  1
   1         0.642430552642964         0.536296349307886         0.591609742239281     1  1  1
   1         0.510543092158355         0.436213876056469         0.503486571896440     1  1  1
   6         0.570214904969137         0.533250692205717         0.511247047594463     1  1  1
 Force (eV/Angstrom)
   1        -0.738770906973506        -0.389665218732121         0.645878920851906
   1        -0.044660754627115        -0.685295442520464        -0.285913442863877
   1        -0.091764700099100         0.060653023825961        -0.215748023230107
   1        -0.925951019202594        -0.648584423566748        -0.620552113039699
   6         1.803180825087242         1.665179273722113         0.478044755371338
 Velocity (bohr/fs)
   1         0.007207320884275         0.049884278874847         0.030551779281221
   1         0.042272876402303         0.021253020072196         0.006302552615711
   1        -0.004544469039588        -0.033403082656540         0.016365926647892
   1         0.032190062631197         0.049187544189146         0.012057936307840
   6         0.013009172461942         0.012011505339721         0.013757622410595
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8600000000E+02, Etot,Ep,Ek (eV) =   -0.2193359594E+03  -0.2196103523E+03   0.2743928709E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8600000000E+02   0.42456E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.37665E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.613413371097277         0.542386564242062         0.414615968225959     1  1  1
   1         0.492208238714150         0.606988309585719         0.518951690185742     1  1  1
   1         0.642233988088285         0.534499705888848         0.592579046325827     1  1  1
   1         0.512689675102815         0.439127179925925         0.504421645328491     1  1  1
   6         0.570830895240971         0.533819431095238         0.511955868758607     1  1  1
 Force (eV/Angstrom)
   1        -0.835607248274681        -0.324003305294313         0.745270026939358
   1         0.138667793598575        -0.799667207193286        -0.384431289705233
   1        -0.214007372228075        -0.031908644187609        -0.295838789001918
   1        -0.515186503422240        -0.080015719163874        -0.483014443662524
   6         1.426293933462068         1.240179625261195         0.422043589112607
 Velocity (bohr/fs)
   1         0.021446294567034         0.056338831929938         0.017969965191407
   1         0.041422658969188         0.034683303018303         0.012365277110210
   1        -0.001779008609211        -0.033663052260306         0.020992814496619
   1         0.045223982842480         0.055777141626720         0.022038800883275
   6         0.010557948969208         0.009806291018365         0.013074440822105
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8700000000E+02, Etot,Ep,Ek (eV) =   -0.2193374237E+03  -0.2196366522E+03   0.2992284457E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8700000000E+02   0.46299E+03   0.30000E+03   0.43825E+03   0.10000E+03   0.38128E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.614948179983434         0.545522954128382         0.415210213181258     1  1  1
   1         0.494333865316157         0.609206389965616         0.519790020468643     1  1  1
   1         0.642242270480248         0.532733605288336         0.593831526043168     1  1  1
   1         0.515329392377549         0.442117074501503         0.505819058132024     1  1  1
   6         0.571332310166321         0.534288545351340         0.512630786819526     1  1  1
 Force (eV/Angstrom)
   1        -0.746433266119232        -0.207659633344577         0.495808787160332
   1         0.168239998035252        -0.733050120005305        -0.443945615923841
   1        -0.239719573719096        -0.131518236784233        -0.253890133508303
   1         0.063986243771543         0.704512626915571        -0.288991155592415
   6         0.752138370399287         0.374180702868042         0.496917110499867
 Velocity (bohr/fs)
   1         0.035754568074527         0.061147292061414         0.006745413762459
   1         0.038646926878686         0.048545488295924         0.019857274454900
   1         0.002324583670042        -0.032184988651854         0.025964666801722
   1         0.049304723293180         0.050129073527707         0.029020965475746
   6         0.008904483672284         0.008580965459907         0.012376934811313
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8800000000E+02, Etot,Ep,Ek (eV) =   -0.2193366618E+03  -0.2196405621E+03   0.3039003025E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8800000000E+02   0.47022E+03   0.30000E+03   0.43862E+03   0.10000E+03   0.38598E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.617197471617755         0.548858114932679         0.415329872073885     1  1  1
   1         0.496298453307476         0.612126142803129         0.521053293607252     1  1  1
   1         0.642480011428781         0.531093393384801         0.595327028316649     1  1  1
   1         0.517907862291843         0.444432612586498         0.507493092040772     1  1  1
   6         0.571773305207402         0.534727601368623         0.513265787126626     1  1  1
 Force (eV/Angstrom)
   1        -0.512555939366152        -0.036481780481685         0.025933640429494
   1         0.054290055295759        -0.474145542386903        -0.457046249389740
   1        -0.180912613023356        -0.233421096026573        -0.108810409588366
   1         0.657017909513949         1.474085856490124        -0.074075147811488
   6        -0.021184117412897        -0.720271191349322         0.620630062679203
 Velocity (bohr/fs)
   1         0.047141104469246         0.063355353164622         0.002026676608450
   1         0.036634323005569         0.059463594094994         0.028006015223320
   1         0.006128860690262        -0.028884408331698         0.029244999084446
   1         0.042783825420220         0.030425416965207         0.032304605763838
   6         0.008349677590493         0.008843653729487         0.011528698460222
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8900000000E+02, Etot,Ep,Ek (eV) =   -0.2193349756E+03  -0.2196353323E+03   0.3003566673E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8900000000E+02   0.46473E+03   0.30000E+03   0.43891E+03   0.10000E+03   0.39063E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.619937379617622         0.552228195942115         0.415424707396175     1  1  1
   1         0.498211075088732         0.615499745737537         0.522754049472214     1  1  1
   1         0.642890921161180         0.529676611161772         0.596926683451478     1  1  1
   1         0.519857437457082         0.445337161958127         0.509238030366005     1  1  1
   6         0.572216001985787         0.535224517353881         0.513850931718293     1  1  1
 Force (eV/Angstrom)
   1        -0.224146027030563         0.165159667420309        -0.453354991558432
   1        -0.121329193427705        -0.094140465352657        -0.426487237231885
   1        -0.078240077540744        -0.325491732786263         0.082973572303527
   1         0.983870883756766         1.783021726165944         0.112413137905908
   6        -0.565511258664207        -1.520140563529599         0.691792958160384
 Velocity (bohr/fs)
   1         0.053803976331760         0.062191566027736         0.005892356114918
   1         0.037240637645030         0.064603280187252         0.035996859114226
   1         0.008472686618269        -0.023829495041715         0.029478672325476
   1         0.027943316952906         0.000967520209746         0.031957869733371
   6         0.008794988855153         0.010544162430606         0.010532548193814
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9000000000E+02, Etot,Ep,Ek (eV) =   -0.2193358009E+03  -0.2196444939E+03   0.3086929825E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9000000000E+02   0.47763E+03   0.30000E+03   0.43934E+03   0.10000E+03   0.39541E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.622891839241394         0.555440186820230         0.415953492188519     1  1  1
   1         0.500239832657990         0.618963459525053         0.524863037107042     1  1  1
   1         0.643376721963089         0.528571388241231         0.598446916635739     1  1  1
   1         0.520865255596245         0.444535010515670         0.510875367313664     1  1  1
   6         0.572704126741451         0.535843547461399         0.514380504021516     1  1  1
 Force (eV/Angstrom)
   1         0.039698463500482         0.356910904715860        -0.791021848152396
   1        -0.268646049074546         0.301115057846541        -0.361898079435419
   1         0.026358689267529        -0.392563495999603         0.262244848326393
   1         0.877139947789616         1.352658605959624         0.245189954465946
   6        -0.681554350073474        -1.610847483557640         0.650987974736886
 Velocity (bohr/fs)
   1         0.055472154967369         0.057469861072412         0.017146735511007
   1         0.040767647465642         0.062731362842809         0.043127164967670
   1         0.008941911702335        -0.017335267799444         0.026356451663454
   1         0.011111983155886        -0.027392165535286         0.028723639758710
   6         0.009741531790355         0.012920632918932         0.009513355781921
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9100000000E+02, Etot,Ep,Ek (eV) =   -0.2193375765E+03  -0.2196557243E+03   0.3181478708E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9100000000E+02   0.49226E+03   0.30000E+03   0.43992E+03   0.10000E+03   0.40033E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.625808299664719         0.558310544098094         0.417239439730138     1  1  1
   1         0.502525737083021         0.622138947259674         0.527318432044554     1  1  1
   1         0.643837292339720         0.527841925429707         0.599716130166363     1  1  1
   1         0.521033479107371         0.442438100007692         0.512278009479566     1  1  1
   6         0.573247001309882         0.536591978251507         0.514857781933651     1  1  1
 Force (eV/Angstrom)
   1         0.227898278117616         0.503636361249220        -0.916510162098177
   1        -0.326670268789611         0.615104041470958        -0.276539549256163
   1         0.099942976625061        -0.421528359193665         0.382518352513989
   1         0.470171162603391         0.406742458291169         0.334572981262017
   6        -0.479129825585218        -1.097937998003251         0.481147966718515
 Velocity (bohr/fs)
   1         0.053051959445225         0.049686908906821         0.032589977832032
   1         0.046151800792927         0.054444904091248         0.048901315582450
   1         0.007799615557829        -0.009972467151579         0.020525091378268
   1        -0.001073353244663        -0.043304521386879         0.023480154159935
   6         0.010622509822924         0.014976644842109         0.008654046320122
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9200000000E+02, Etot,Ep,Ek (eV) =   -0.2193367814E+03  -0.2196452124E+03   0.3084309175E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9200000000E+02   0.47723E+03   0.30000E+03   0.44033E+03   0.10000E+03   0.40510E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.628506616825354         0.560698822792655         0.419402666901509     1  1  1
   1         0.505124328900190         0.624725660021494         0.530038529462645     1  1  1
   1         0.644202197724127         0.527515947771077         0.600619198756599     1  1  1
   1         0.520751656781030         0.439951857348288         0.513360399810556     1  1  1
   6         0.573828364765133         0.537428607289948         0.515296408840054     1  1  1
 Force (eV/Angstrom)
   1         0.316378867744562         0.583591199874019        -0.820305647706165
   1        -0.277246963188818         0.792764303135900        -0.183205087905977
   1         0.125445361889052        -0.406778154789118         0.419605879539113
   1         0.025017970804014        -0.579916479936459         0.396792183065391
   6        -0.195035993483166        -0.383452927828258         0.193367157391897
 Velocity (bohr/fs)
   1         0.048129414038822         0.039853817296399         0.048298068372519
   1         0.051613742413522         0.041711876615720         0.053059332998735
   1         0.005761160813139        -0.002481106442246         0.013270528176642
   1        -0.005551937386009        -0.041738302795415         0.016865549344294
   6         0.011134212566327         0.016101044476975         0.008142078448552
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9300000000E+02, Etot,Ep,Ek (eV) =   -0.2193356947E+03  -0.2196196729E+03   0.2839781815E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9300000000E+02   0.43939E+03   0.30000E+03   0.44032E+03   0.10000E+03   0.40950E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.630902097479168         0.562528490472386         0.422351087150561     1  1  1
   1         0.507988300331546         0.626553542163538         0.532933990011810     1  1  1
   1         0.644447027341583         0.527579336432410         0.601120622383290     1  1  1
   1         0.520445887359422         0.438020708277417         0.514062982351252     1  1  1
   6         0.574425395619653         0.538296039412546         0.515719502406143     1  1  1
 Force (eV/Angstrom)
   1         0.288854415499622         0.583395320015685        -0.516100707586932
   1        -0.124997031166643         0.806443932514786        -0.096529787008571
   1         0.090634979655116        -0.349118473145837         0.359249221074240
   1        -0.298741549459028        -1.299018405429967         0.433284270314112
   6         0.037304138038007         0.257279792759310        -0.177763270567548
 Velocity (bohr/fs)
   1         0.042655569801771         0.029299370583928         0.060384780106328
   1         0.055251713145384         0.027248334991508         0.055589308093207
   1         0.003806889352783         0.004355365568098         0.006226415398942
   1        -0.003076329591384        -0.024744860466985         0.009358180968438
   6         0.011253933591734         0.016196811923992         0.008130234846474
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9400000000E+02, Etot,Ep,Ek (eV) =   -0.2193350467E+03  -0.2195980748E+03   0.2630280538E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9400000000E+02   0.40698E+03   0.30000E+03   0.43996E+03   0.10000E+03   0.41357E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.633021087914803         0.563799734632653         0.425793516802227     1  1  1
   1         0.510971918389593         0.627609499602736         0.535921848462612     1  1  1
   1         0.644605101541934         0.527976899811632         0.601278174183256     1  1  1
   1         0.520426072078576         0.437332974100221         0.514350827030920     1  1  1
   6         0.575019429802561         0.539142804041084         0.516156875839684     1  1  1
 Force (eV/Angstrom)
   1         0.158329133988602         0.506140904295441        -0.058933443535713
   1         0.101830997838379         0.667467215001879        -0.024174578074795
   1         0.000928319961303        -0.254729449532478         0.211878547292743
   1        -0.462916974881687        -1.672234747285759         0.444972404750778
   6         0.197559279952618         0.749771447498480        -0.573085204783933
 Velocity (bohr/fs)
   1         0.038611157237166         0.019445398987166         0.065585497683124
   1         0.055461231130498         0.013918003920631         0.056680981190986
   1         0.002978773560399         0.009816680342280         0.001061027886316
   1         0.003812254099379         0.002127714781408         0.001415061558867
   6         0.011075668464800         0.015432443770325         0.008700140964301
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9500000000E+02, Etot,Ep,Ek (eV) =   -0.2193350135E+03  -0.2195920465E+03   0.2570329232E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9500000000E+02   0.39770E+03   0.30000E+03   0.43952E+03   0.10000E+03   0.41754E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.634988526376669         0.564586502871665         0.429292357295433     1  1  1
   1         0.513858064249539         0.628026560262100         0.538932846716747     1  1  1
   1         0.644762287158365         0.528618289136723         0.601232916738755     1  1  1
   1         0.520849358957557         0.438245895912042         0.514212746016982     1  1  1
   6         0.575597593888555         0.539929338922187         0.516640285671727     1  1  1
 Force (eV/Angstrom)
   1        -0.031451767944311         0.370110680060346         0.448967295642119
   1         0.362278760918526         0.411510614588711         0.031174462428866
   1        -0.124238794385166        -0.134989434395424         0.006836201984101
   1        -0.465616953739917        -1.694557171648185         0.434837670752576
   6         0.256440716154948         1.041196605302997        -0.922901111747689
 Velocity (bohr/fs)
   1         0.037463654351649         0.011520413997044         0.062057957786172
   1         0.051263734729254         0.004159524441857         0.056617672913513
   1         0.004094016803757         0.013341371607479        -0.000917069655627
   1         0.012210090495367         0.032577617410722        -0.006542107097950
   6         0.010731075136361         0.014073070096900         0.009835618736400
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9600000000E+02, Etot,Ep,Ek (eV) =   -0.2193360581E+03  -0.2196019846E+03   0.2659265425E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9600000000E+02   0.41146E+03   0.30000E+03   0.43923E+03   0.10000E+03   0.42166E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.636986070337064         0.565019002741597         0.432361448202459     1  1  1
   1         0.516397438420103         0.628049724711107         0.541914004908012     1  1  1
   1         0.645038393620463         0.529388889774383         0.601181115710785     1  1  1
   1         0.521718332404649         0.440780840642557         0.513658440233721     1  1  1
   6         0.576155157884191         0.540632233636973         0.517197832897312     1  1  1
 Force (eV/Angstrom)
   1        -0.194747959918177         0.214589607925459         0.870858223730604
   1         0.609255519432487         0.102029306830217         0.077527963157929
   1        -0.253078079794872        -0.001996959398060        -0.211742456365803
   1        -0.299315214558091        -1.360353564699285         0.410404815671213
   6         0.140711371140965         1.038379542708316        -1.144833648333971
 Velocity (bohr/fs)
   1         0.039509447455005         0.006232274051010         0.050121206267145
   1         0.042476995022722        -0.000485027695605         0.055634547625587
   1         0.007506541948113         0.014580302451139         0.000936141247896
   1         0.019128281640984         0.060206807661506        -0.014186639943898
   6         0.010429630288714         0.012494638218639         0.011405062810003
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9700000000E+02, Etot,Ep,Ek (eV) =   -0.2193375073E+03  -0.2196169702E+03   0.2794629520E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9700000000E+02   0.43240E+03   0.30000E+03   0.43916E+03   0.10000E+03   0.42598E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.639170026216539         0.565246098351353         0.434596957321006     1  1  1
   1         0.518353635798292         0.627975227141489         0.544820953662626     1  1  1
   1         0.645556745344341         0.530161401893087         0.601331993661626     1  1  1
   1         0.522873809102294         0.444617910020374         0.512711296706123     1  1  1
   6         0.576701418421455         0.541251714482361         0.517847345536790     1  1  1
 Force (eV/Angstrom)
   1        -0.200627881278306         0.091164449412574         1.000163110399235
   1         0.740695386493651        -0.149495305582822         0.130848456166081
   1        -0.319806620032891         0.123690561780399        -0.354994193558255
   1         0.055529299443872        -0.645860681006955         0.385737225431007
   6        -0.273905382437204         0.574300132016359        -1.167224414169090
 Velocity (bohr/fs)
   1         0.043085301311227         0.003466976551600         0.033199335592208
   1         0.030267783812300        -0.000055736229122         0.053749951894269
   1         0.012687819481030         0.013479682504206         0.006061814655154
   1         0.021333127546631         0.078351388587861        -0.021387099079592
   6         0.010530726694164         0.011270588303255         0.013159952215584
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9800000000E+02, Etot,Ep,Ek (eV) =   -0.2193381969E+03  -0.2196169218E+03   0.2787248430E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9800000000E+02   0.43126E+03   0.30000E+03   0.43907E+03   0.10000E+03   0.43029E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.641546022250815         0.565385931737804         0.435875114563416     1  1  1
   1         0.519600842702294         0.628043825842655         0.547602654831423     1  1  1
   1         0.646381214604955         0.530815517932042         0.601822670544948     1  1  1
   1         0.523976133390648         0.449073194495566         0.511394927146669     1  1  1
   6         0.577269681999860         0.541825061333158         0.518590622258511     1  1  1
 Force (eV/Angstrom)
   1        -0.031240275468328         0.016297972012616         0.860727177352414
   1         0.749557631807525        -0.280995314689564         0.214561999936016
   1        -0.301603938713418         0.236847639726496        -0.397687059756321
   1         0.565961154452198         0.353247107324086         0.382891003736219
   6        -0.976966999448650        -0.328091683923129        -1.066156178743440
 Velocity (bohr/fs)
   1         0.045182360757065         0.002495066095743         0.016369092016057
   1         0.016789653772508         0.003837702327745         0.050625994427130
   1         0.018307974056144         0.010218906847625         0.012869206209544
   1         0.015712250384678         0.080997841068798        -0.028338718098475
   6         0.011480159031659         0.011083712115269         0.014855124151228
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9900000000E+02, Etot,Ep,Ek (eV) =   -0.2193357683E+03  -0.2195961851E+03   0.2604168157E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9900000000E+02   0.40294E+03   0.30000E+03   0.43871E+03   0.10000E+03   0.43432E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.643951921343921         0.565510164774750         0.436329387411857     1  1  1
   1         0.520130576228582         0.628381392064124         0.550178978166294     1  1  1
   1         0.647494377873151         0.531242924417432         0.602694011790727     1  1  1
   1         0.524536722068677         0.453190352341790         0.509712055946660     1  1  1
   6         0.577916426128339         0.542424764054566         0.519419544169291     1  1  1
 Force (eV/Angstrom)
   1         0.253862766155082        -0.023945934473975         0.531750224288199
   1         0.622126258152717        -0.266561069726182         0.329433407933216
   1        -0.188620174699498         0.328311622987470        -0.326286080893391
   1         1.059504751947963         1.305771826165556         0.401325373655715
   6        -1.744641011443503        -1.346169914820464        -0.940414842816188
 Velocity (bohr/fs)
   1         0.043168920863027         0.002564235714142         0.003775263138476
   1         0.004383885345717         0.008789905787589         0.045705997112399
   1         0.022741653617990         0.005107499628510         0.019416956165532
   1         0.001011229422020         0.065993360185719        -0.035431319276946
   6         0.013545903461663         0.012354503705436         0.016378143959593
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2195895178E+03   0.2502285644E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1000000000E+03   0.38717E+03   0.30000E+03   0.43819E+03   0.10000E+03   0.43819E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.646114824076801         0.565657318758346         0.436274671206848     1  1  1
   1         0.520064813146123         0.628974109408000         0.552439969243989     1  1  1
   1         0.648788087570473         0.531356072413425         0.603877672685623     1  1  1
   1         0.524083157303626         0.456057630948730         0.507645037805602     1  1  1
   6         0.578703318681829         0.543132605695169         0.520324010365808     1  1  1
 Force (eV/Angstrom)
   1         0.541461292863839        -0.056362569234470         0.162254128939033
   1         0.402491284558208        -0.146555868305043         0.456071130696672
   1        -0.011496071301079         0.394725495601412        -0.177647411997310
   1         1.205540625833297         1.657674035926015         0.377553266058021
   6        -2.135407942767948        -1.850108895529990        -0.820208331690069
 Velocity (bohr/fs)
   1         0.035605912659449         0.003256723499212        -0.002475720588710
   1        -0.004832737063380         0.012397403887225         0.038204795991604
   1         0.024299074292697        -0.001417061434225         0.023728090012441
   1        -0.019274011341824         0.038788382490918        -0.042038859286099
   6         0.016321343770321         0.014628539743930         0.017532323739053
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1010000000E+03, Etot,Ep,Ek (eV) =   -0.2193419857E+03  -0.2196192262E+03   0.2772404654E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1010000000E+03   0.42897E+03   0.30000E+03   0.43810E+03   0.10000E+03   0.44248E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.647739865607752         0.565856632149866         0.436066007234173     1  1  1
   1         0.519616444241209         0.629700293095820         0.554243405308251     1  1  1
   1         0.650079441201362         0.531092169968793         0.605218330808019     1  1  1
   1         0.522486251367320         0.457316864485013         0.505239740985552     1  1  1
   6         0.579652776523401         0.543981025053722         0.521284724982774     1  1  1
 Force (eV/Angstrom)
   1         0.736993715061014        -0.098462726196929        -0.134838190927176
   1         0.151990966419789         0.008080731405084         0.560342232775647
   1         0.173950168183184         0.430806436209791        -0.012274407573736
   1         0.824083040157952         1.183944055431440         0.223854671910951
   6        -1.883600815189063        -1.522365438073131        -0.639164244968203
 Velocity (bohr/fs)
   1         0.024043323867328         0.004656992741848        -0.002723675515255
   1        -0.009847579369794         0.013649799204997         0.029012161372632
   1         0.022829808727464        -0.008883328297845         0.025445778854628
   1        -0.037630311490945         0.013088251245822        -0.047478106377274
   6         0.019371836318351         0.017188302223350         0.018640011091334
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1020000000E+03, Etot,Ep,Ek (eV) =   -0.2193441263E+03  -0.2196489406E+03   0.3048143396E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1020000000E+03   0.47163E+03   0.30000E+03   0.43844E+03   0.10000E+03   0.44720E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.648659459888671         0.566150193644194         0.435986409804462     1  1  1
   1         0.519022590229571         0.630418741941901         0.555510484170125     1  1  1
   1         0.651204290470979         0.530415901435401         0.606570737941147     1  1  1
   1         0.520100536649342         0.457442831806092         0.502620171425478     1  1  1
   6         0.580753545543529         0.544951737260510         0.522296784181042     1  1  1
 Force (eV/Angstrom)
   1         0.803243288486871        -0.152792850705885        -0.311522817228336
   1        -0.081561902350365         0.141796874401056         0.617133902724082
   1         0.325004695433388         0.433963359991224         0.125928240350763
   1         0.124198617461855         0.279635608271054        -0.053081555468243
   6        -1.168952296192605        -0.697772847990244        -0.375825970699250
 Velocity (bohr/fs)
   1         0.010113129215159         0.006929395680901         0.001313297830030
   1        -0.010484553140323         0.012294277802724         0.018362844593453
   1         0.018317166610170        -0.016704469825187         0.024417872103977
   1        -0.046206750081433        -0.000148639932203        -0.049022610728179
   6         0.021688773423874         0.018873423034253         0.019410405055539
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1030000000E+03, Etot,Ep,Ek (eV) =   -0.2193429389E+03  -0.2196458735E+03   0.3029345193E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1030000000E+03   0.46872E+03   0.30000E+03   0.43874E+03   0.10000E+03   0.45189E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.648810193109596         0.566590007805475         0.436205000690668     1  1  1
   1         0.518506806924026         0.631001463422789         0.556186845084637     1  1  1
   1         0.652018046628191         0.529324245019230         0.607802607098114     1  1  1
   1         0.517595939542877         0.457301133112069         0.500051411304572     1  1  1
   6         0.581948217448061         0.545978502125134         0.523339033783827     1  1  1
 Force (eV/Angstrom)
   1         0.732019835327029        -0.214711866818260        -0.350689351280471
   1        -0.260991541109757         0.215861348653919         0.609662024862749
   1         0.412906074175047         0.406664588908518         0.207674193373811
   1        -0.550586739444047        -0.534982141110451        -0.354778562073298
   6        -0.334783607438049         0.132760764810512        -0.104999015898350
 Velocity (bohr/fs)
   1        -0.003772080728351         0.010253177825408         0.007302469877652
   1        -0.007386435035655         0.009059549215742         0.007267470290403
   1         0.011643362102877        -0.024307267921359         0.021400708623607
   1        -0.042350415294706         0.002160762385762        -0.045333846716457
   6         0.022830133257726         0.019302276329452         0.019775358984943
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1040000000E+03, Etot,Ep,Ek (eV) =   -0.2193409105E+03  -0.2196236916E+03   0.2827811482E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1040000000E+03   0.43754E+03   0.30000E+03   0.43873E+03   0.10000E+03   0.45626E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.648260240057021         0.567235343252625         0.436759269932633     1  1  1
   1         0.518240843611778         0.631377563338684         0.556279640101505     1  1  1
   1         0.652436570847063         0.527843330987874         0.608835691400307     1  1  1
   1         0.515618361722068         0.457671517048536         0.497822243714607     1  1  1
   6         0.583169782790839         0.546994602210030         0.524389718042572     1  1  1
 Force (eV/Angstrom)
   1         0.538830495271294        -0.279866279007746        -0.263562243510951
   1        -0.368219660896229         0.211359558620405         0.533357761192458
   1         0.430904992374257         0.355752584804024         0.227403000542284
   1        -1.017489082379895        -1.032882448288212        -0.598367188466987
   6         0.409658303684575         0.752034631436751         0.107977725245434
 Velocity (bohr/fs)
   1        -0.015265891381016         0.014726236079557         0.012857877429308
   1        -0.001695729968137         0.005195682561390        -0.003070216750197
   1         0.004011775288893        -0.031202712980468         0.017465788227583
   1        -0.028168441106935         0.016340826147545        -0.036713416350007
   6         0.022773302154165         0.018630702335631         0.019773098096447
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1050000000E+03, Etot,Ep,Ek (eV) =   -0.2193401015E+03  -0.2196117466E+03   0.2716450452E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1050000000E+03   0.42031E+03   0.30000E+03   0.43854E+03   0.10000E+03   0.46047E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.647194520745717         0.568148565511925         0.437565819833304     1  1  1
   1         0.518327338593108         0.631551350783862         0.555861907337433     1  1  1
   1         0.652442634639633         0.526021892095161         0.609651106517400     1  1  1
   1         0.514614720124099         0.459030571672229         0.496165830652920     1  1  1
   6         0.584358439950399         0.547950290744093         0.525431728363223     1  1  1
 Force (eV/Angstrom)
   1         0.249621142044401        -0.343035354589827        -0.075564604107802
   1        -0.390819319000966         0.118450030058535         0.389287637785777
   1         0.379490563760485         0.287135676519893         0.187735484692252
   1        -1.235902020774073        -1.201003244342580        -0.745276999788820
   6         0.989899307102416         1.142246600016153         0.250107480420688
 Velocity (bohr/fs)
   1        -0.022396797050942         0.020359876217523         0.015925004753365
   1         0.005169162067436         0.002212822288674        -0.011414796170825
   1        -0.003317595331477        -0.037017115958197         0.013711197282422
   1        -0.007788345951388         0.036544510682692        -0.024561244286523
   6         0.021711015326899         0.017192912291263         0.019501305642827
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1060000000E+03, Etot,Ep,Ek (eV) =   -0.2193406139E+03  -0.2196233709E+03   0.2827569195E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1060000000E+03   0.43750E+03   0.30000E+03   0.43853E+03   0.10000E+03   0.46484E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.645889865138749         0.569390139753900         0.438444699851692     1  1  1
   1         0.518787924164648         0.631611758363970         0.555071550101896     1  1  1
   1         0.652085451678334         0.523925608153912         0.610286822026879     1  1  1
   1         0.514794078684811         0.461539221494209         0.495222793566181     1  1  1
   6         0.585467577697139         0.548814221683947         0.526453647347471     1  1  1
 Force (eV/Angstrom)
   1        -0.083928935940412        -0.394496495396621         0.151225312580664
   1        -0.334895743644981        -0.053500625585973         0.189628495183383
   1         0.273209264732409         0.205498662709417         0.104904158318278
   1        -1.210913140204546        -1.077072305987995        -0.778165917414003
   6         1.347656819953183         1.314929937112678         0.333354295373955
 Velocity (bohr/fs)
   1        -0.023895348688163         0.027030253704117         0.015240715001775
   1         0.011732666295281         0.001625407595506        -0.016650623125356
   1        -0.009220735977624        -0.041472594057996         0.011064509025557
   1         0.014341112951234         0.057147856645264        -0.010782938526293
   6         0.019936772478568         0.015327875620003         0.019058448732999
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1070000000E+03, Etot,Ep,Ek (eV) =   -0.2193422912E+03  -0.2196502793E+03   0.3079881153E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1070000000E+03   0.47654E+03   0.30000E+03   0.43891E+03   0.10000E+03   0.46961E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.644665545952359         0.571009324363694         0.439178827643955     1  1  1
   1         0.519569070517879         0.631723376515381         0.554099681277155     1  1  1
   1         0.651466753970640         0.521632621766589         0.610822123722115     1  1  1
   1         0.516132518153987         0.465078840347291         0.495024613586486     1  1  1
   6         0.586468457080393         0.549572523237311         0.527448787711268     1  1  1
 Force (eV/Angstrom)
   1        -0.371537262440725        -0.411110264572679         0.302491122339426
   1        -0.232818048371527        -0.258165452684468        -0.036680746722052
   1         0.143922527442691         0.113102206547924         0.013931219684487
   1        -0.943283623676636        -0.680738178204543        -0.685759530858081
   6         1.401148439918182         1.234417132105803         0.404725737901035
 Velocity (bohr/fs)
   1        -0.019776026281080         0.034316313546612         0.011137217786239
   1         0.016867177160358         0.004444174529936        -0.018033911478232
   1        -0.012993354767604        -0.044354080553179         0.009989739400279
   1         0.033824075749047         0.073045826990101         0.002457079992753
   6         0.017850384897396         0.013392880026476         0.018498234068898
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1080000000E+03, Etot,Ep,Ek (eV) =   -0.2193441149E+03  -0.2196671827E+03   0.3230677942E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1080000000E+03   0.49987E+03   0.30000E+03   0.43952E+03   0.10000E+03   0.47461E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.643796860653637         0.573022021970514         0.439623412220241     1  1  1
   1         0.520573069316967         0.632082109540267         0.553162923107192     1  1  1
   1         0.650710294231701         0.519231374428120         0.611344090513111     1  1  1
   1         0.518373864696485         0.469270058889750         0.495482839713573     1  1  1
   6         0.587356781075017         0.550231663062997         0.528411416128851     1  1  1
 Force (eV/Angstrom)
   1        -0.561605049616312        -0.375402810841283         0.306235227178492
   1        -0.123145049584624        -0.448669841043288        -0.262852532525782
   1         0.010617243126943         0.006061756776718        -0.065253933161610
   1        -0.412121520602259        -0.014415541465533        -0.443157267414826
   6         1.087847648786192         0.827471591631426         0.460452083554468
 Velocity (bohr/fs)
   1        -0.011336510794057         0.041429686496201         0.005631781597421
   1         0.020086574715472         0.010836926558338        -0.015324875871950
   1        -0.014391041669410        -0.045431821966229         0.010453911723868
   1         0.046082616122291         0.079332928654246         0.012667216945586
   6         0.015961196672654         0.011827873188863         0.017841550131137
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1090000000E+03, Etot,Ep,Ek (eV) =   -0.2193442174E+03  -0.2196471297E+03   0.3029122053E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1090000000E+03   0.46869E+03   0.30000E+03   0.43981E+03   0.10000E+03   0.47929E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.643465741320213         0.575394053551493         0.439774869739320     1  1  1
   1         0.521694942033849         0.632870307429056         0.552477766263598     1  1  1
   1         0.649943671712790         0.516824324801840         0.611928518091440     1  1  1
   1         0.521009692205980         0.473475075927199         0.496365254092529     1  1  1
   6         0.588157717387231         0.550824331425759         0.529337056057753     1  1  1
 Force (eV/Angstrom)
   1        -0.622364476941489        -0.274758788825985         0.133230808289265
   1        -0.059060878590063        -0.551580950648621        -0.454243974140495
   1        -0.099483749954805        -0.114546384823087        -0.107061422047089
   1         0.335752154094680         0.850038524026000        -0.062133016932950
   6         0.450164422840239         0.084791693145919         0.483763665453035
 Velocity (bohr/fs)
   1        -0.000628466558529         0.047309870920980         0.001657167688664
   1         0.021734479577130         0.019883383822485        -0.008839319493781
   1        -0.013587316180853        -0.044450666480435         0.012012364373743
   1         0.046773315111123         0.071775396419869         0.017237157805727
   6         0.014793820673786         0.011135450624084         0.017124875130025
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1100000000E+03, Etot,Ep,Ek (eV) =   -0.2193408757E+03  -0.2195935644E+03   0.2526886827E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1100000000E+03   0.39098E+03   0.30000E+03   0.43933E+03   0.10000E+03   0.48320E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.643730346617549         0.578029083076739         0.439798799295261     1  1  1
   1         0.522873347572564         0.634186476258239         0.552227409820405     1  1  1
   1         0.649272274616286         0.514526918488012         0.612615424407680     1  1  1
   1         0.523324139181343         0.476866439704190         0.497307141931076     1  1  1
   6         0.588922491626878         0.551410188403158         0.530223834859727     1  1  1
 Force (eV/Angstrom)
   1        -0.578358068803006        -0.117597174030625        -0.152447784128979
   1        -0.068476023108140        -0.516969474729844        -0.585862711291256
   1        -0.172333783886264        -0.244404354087339        -0.102276570992381
   1         1.075966197867818         1.643236825259223         0.350277267638892
   6        -0.249867425670725        -0.770240629005930         0.484001995773244
 Velocity (bohr/fs)
   1         0.010231095149792         0.050858412426568         0.001830969651256
   1         0.022887947427791         0.029547555886195         0.000567602008372
   1        -0.011128947015876        -0.041204248135697         0.013905656759536
   1         0.034005467441201         0.049225742790594         0.014631126726749
   6         0.014641792018450         0.011655717435336         0.016390325365244
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1110000000E+03, Etot,Ep,Ek (eV) =   -0.2193383073E+03  -0.2195577684E+03   0.2194611013E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1110000000E+03   0.33957E+03   0.30000E+03   0.43833E+03   0.10000E+03   0.48660E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.644548553798907         0.580776676116892         0.439968651221895     1  1  1
   1         0.524117298069409         0.635997486070251         0.552537838673111     1  1  1
   1         0.648765834684879         0.512463454982600         0.613400229422749     1  1  1
   1         0.524608675887593         0.478684904179816         0.497913745858573     1  1  1
   6         0.589707337919137         0.552057919433917         0.531071733389504     1  1  1
 Force (eV/Angstrom)
   1        -0.479996786362655         0.066635529061318        -0.445477753697149
   1        -0.140933969783925        -0.345552407055026        -0.650094423289156
   1        -0.206228875552780        -0.371585498062295        -0.056926413686914
   1         1.398458398927552         1.910132264039724         0.575785288449328
   6        -0.565358039976722        -1.265569891727365         0.571830501402486
 Velocity (bohr/fs)
   1         0.019803056548957         0.051319319178309         0.007238721257168
   1         0.024781890993863         0.037348366850574         0.011745831999460
   1        -0.007705154754113        -0.035633119455865         0.015345518651362
   1         0.011626303581305         0.017088400958840         0.006255641891183
   6         0.015260561311500         0.013200930495746         0.015588931449835
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1120000000E+03, Etot,Ep,Ek (eV) =   -0.2193410455E+03  -0.2195752269E+03   0.2341814672E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1120000000E+03   0.36234E+03   0.30000E+03   0.43757E+03   0.10000E+03   0.49022E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.645826211863012         0.583460485911991         0.440564912559998     1  1  1
   1         0.525496149962816         0.638139257176853         0.553470535143299     1  1  1
   1         0.648456796156174         0.510755671535787         0.614239524158923     1  1  1
   1         0.524554614161255         0.478674998175032         0.497969210556461     1  1  1
   6         0.590537599880494         0.552807314718756         0.531873696312117     1  1  1
 Force (eV/Angstrom)
   1        -0.374103762919233         0.242257907271244        -0.656601502417132
   1        -0.235961651790282        -0.087712292253665        -0.653131665329221
   1        -0.206810992763486        -0.481411874791814         0.014448007886893
   1         1.082285171238666         1.428497919216400         0.479899604338506
   6        -0.260587710939472        -1.106105921582558         0.812661053589325
 Velocity (bohr/fs)
   1         0.027527703390070         0.048525628541752         0.017206134404902
   1         0.028190606250012         0.041266894702704         0.023532455128512
   1        -0.003969544097118        -0.027918449950928         0.015729701384243
   1        -0.010810010268402        -0.013106801608840        -0.003292171863463
   6         0.015887467474184         0.015001070736924         0.014538080002211
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1130000000E+03, Etot,Ep,Ek (eV) =   -0.2193438869E+03  -0.2196089119E+03   0.2650249710E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1130000000E+03   0.41007E+03   0.30000E+03   0.43729E+03   0.10000E+03   0.49432E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.647461960458128         0.585912407468439         0.441789670064054     1  1  1
   1         0.527100863345904         0.640364986116609         0.555028406466135     1  1  1
   1         0.648345716230290         0.509508693488347         0.615064989323387     1  1  1
   1         0.523464593671364         0.477297740036581         0.497565317393822     1  1  1
   6         0.591388795063657         0.553645564387842         0.532610377514318     1  1  1
 Force (eV/Angstrom)
   1        -0.292538845657181         0.378091657430023        -0.736329419203423
   1        -0.308902294970835         0.183251803583735        -0.608547917476645
   1        -0.184721696367999        -0.560306814568864         0.093162571283077
   1         0.380605600801855         0.508495087814503         0.177384268184286
   6         0.408227975819930        -0.512248759699535         1.073993731876213
 Velocity (bohr/fs)
   1         0.033556945175268         0.042915069797370         0.029804065002922
   1         0.033118458794684         0.040402817299853         0.034943323804351
   1        -0.000428448434745        -0.018496949180481         0.014756450961732
   1        -0.024040670979997        -0.030625332565879        -0.009236771470461
   6         0.015775406128979         0.016229428073928         0.013106078553502
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1140000000E+03, Etot,Ep,Ek (eV) =   -0.2193431640E+03  -0.2196157156E+03   0.2725515541E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1140000000E+03   0.42171E+03   0.30000E+03   0.43714E+03   0.10000E+03   0.49854E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.649377725992303         0.588002421298207         0.443719238956973     1  1  1
   1         0.529001256692148         0.642415307209242         0.557168777267764     1  1  1
   1         0.648411451126651         0.508798038741140         0.615801279670787     1  1  1
   1         0.522010259118889         0.475433752562421         0.496991632763994     1  1  1
   6         0.592207196962998         0.554524963414542         0.533260783930470     1  1  1
 Force (eV/Angstrom)
   1        -0.252016736683226         0.453091913733719        -0.672510938743050
   1        -0.330615526793540         0.402573014127413        -0.531100568840652
   1        -0.154026338369357        -0.597154479144270         0.158183133314918
   1        -0.311999002254442        -0.391001988606836        -0.131993578619237
   6         1.048535149747099         0.132528909060196         1.178554145916797
 Velocity (bohr/fs)
   1         0.038482008813820         0.035397688438965         0.042545883550860
   1         0.038902378879832         0.035104506894383         0.045250520172754
   1         0.002635252833995        -0.008028650414359         0.012483232890766
   1        -0.024661162027795        -0.031687962367967        -0.009647293448300
   6         0.014669699392215         0.016517641572449         0.011396358339112
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1150000000E+03, Etot,Ep,Ek (eV) =   -0.2193411023E+03  -0.2196016621E+03   0.2605598311E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1150000000E+03   0.40316E+03   0.30000E+03   0.43680E+03   0.10000E+03   0.50257E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.651534720875144         0.589658737474898         0.446292532460641     1  1  1
   1         0.531218113814715         0.644080287124672         0.559817515275412     1  1  1
   1         0.648624619379110         0.508658977722004         0.616386157795642     1  1  1
   1         0.520854568684614         0.473944030529042         0.496544291826325     1  1  1
   6         0.592941369184805         0.555393716286673         0.533816516137855     1  1  1
 Force (eV/Angstrom)
   1        -0.258020555276560         0.457918354420746        -0.479157660427930
   1        -0.288600519637731         0.526853114317848        -0.434772974843084
   1        -0.131798414559824        -0.582538113914431         0.186497516656989
   1        -0.790567578240881        -1.030845076392557        -0.340613691956253
   6         1.468275889421016         0.633037156284168         1.073272993427920
 Velocity (bohr/fs)
   1         0.043094882508258         0.027158339341207         0.052961792092394
   1         0.044502685870682         0.026698601274513         0.053986063106668
   1         0.005220305936564         0.002640712426019         0.009365875928243
   1        -0.014689341426227        -0.018828508702439        -0.005372943943657
   6         0.012759399170903         0.015936564566151         0.009687185176844
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1160000000E+03, Etot,Ep,Ek (eV) =   -0.2193397922E+03  -0.2195962931E+03   0.2565008860E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1160000000E+03   0.39688E+03   0.30000E+03   0.43640E+03   0.10000E+03   0.50654E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.653938691936277         0.590876736150009         0.449324473639280     1  1  1
   1         0.533711218127422         0.645240965479490         0.562882416125732     1  1  1
   1         0.648963944513521         0.509077519708297         0.616792521290624     1  1  1
   1         0.520455606174387         0.473441029019175         0.496422984866156     1  1  1
   6         0.593557593615615         0.556211616771497         0.534286031456695     1  1  1
 Force (eV/Angstrom)
   1        -0.296349672215289         0.399567116741357        -0.208404764584443
   1        -0.191779044099402         0.542385733779626        -0.330753563302959
   1        -0.126980583251322        -0.514844140241502         0.167610060616412
   1        -1.024318676339740        -1.373015677184747        -0.431670584194010
   6         1.635820877124754         0.951477158252346         0.808480190875733
 Velocity (bohr/fs)
   1         0.048108711653084         0.019403078626667         0.059180236652470
   1         0.048847329464082         0.017028202985582         0.060909629845560
   1         0.007560752116664         0.012565645000042         0.006163260052982
   1         0.001724832976555         0.002912462418828         0.001611741055341
   6         0.010403339598760         0.014733892613976         0.008258904122570
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1170000000E+03, Etot,Ep,Ek (eV) =   -0.2193401521E+03  -0.2196187121E+03   0.2785599943E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1170000000E+03   0.43101E+03   0.30000E+03   0.43635E+03   0.10000E+03   0.51085E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.656626327643445         0.591712270880112         0.452555898972350     1  1  1
   1         0.536387892525612         0.645882474516398         0.566263912880335     1  1  1
   1         0.649424814922243         0.509988868316283         0.617038449148336     1  1  1
   1         0.521037117145295         0.474252272276837         0.496714871153523     1  1  1
   6         0.594042411230910         0.556953084325828         0.534690600907210     1  1  1
 Force (eV/Angstrom)
   1        -0.332536207369231         0.301002463347642         0.071062914771666
   1        -0.054604904011495         0.456805115730658        -0.225638833569532
   1        -0.141622837184815        -0.394717564619913         0.099783928483585
   1        -1.021969813515150        -1.426421082366458        -0.408215604345411
   6         1.544729336382805         1.069684632183124         0.469656410614463
 Velocity (bohr/fs)
   1         0.053796474443118         0.013066994896989         0.060422382307570
   1         0.051075672471326         0.007991332038914         0.065941747872570
   1         0.009990052232357         0.020791893017517         0.003744898262944
   1         0.020231852943295         0.028231097724407         0.009207830530579
   6         0.007989250625768         0.013199798176416         0.007288777802121
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1180000000E+03, Etot,Ep,Ek (eV) =   -0.2193420224E+03  -0.2196636820E+03   0.3216596127E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1180000000E+03   0.49769E+03   0.30000E+03   0.43696E+03   0.10000E+03   0.51583E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.659632265594215         0.592259687332295         0.455719303185591     1  1  1
   1         0.539116834505716         0.646086731639067         0.569861390166914     1  1  1
   1         0.650021246108474         0.511278038898609         0.617188864254030     1  1  1
   1         0.522596853275830         0.476428879728766         0.497397499681455     1  1  1
   6         0.594403139487912         0.557608623247578         0.535057442477999     1  1  1
 Force (eV/Angstrom)
   1        -0.315805360027422         0.196565684142948         0.276461588400847
   1         0.095971194703427         0.297419667096406        -0.123951809592714
   1        -0.167661045671677        -0.234884018169690        -0.000616087746121
   1        -0.775780542412000        -1.182969445116307        -0.265041795080503
   6         1.157202779868748         0.930069313197747         0.121161647529248
 Velocity (bohr/fs)
   1         0.059660198151952         0.008566894502506         0.057279304999052
   1         0.050701547917735         0.001169980511799         0.069103511741773
   1         0.012787274141092         0.026486128762647         0.002848005562973
   1         0.036491047038999         0.051830918977650         0.015296897734790
   6         0.005938440517532         0.011681952638956         0.006840337355197
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1190000000E+03, Etot,Ep,Ek (eV) =   -0.2193447045E+03  -0.2197021559E+03   0.3574514158E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1190000000E+03   0.55307E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.52136E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.662940491092659         0.592618951947500         0.458618079542053     1  1  1
   1         0.541753913266363         0.646006299921153         0.573577513598538     1  1  1
   1         0.650778161734654         0.512792039464296         0.617339869076294     1  1  1
   1         0.524899163242600         0.479737820503048         0.498333825088563     1  1  1
   6         0.594670908708669         0.558189448948360         0.535414551035543     1  1  1
 Force (eV/Angstrom)
   1        -0.200963599489991         0.117720300503799         0.353429681674210
   1         0.228411086893342         0.112728471390003        -0.022596983053546
   1        -0.184518385215201        -0.055428162577228        -0.100336652354450
   1        -0.260753267236574        -0.616410841463247         0.014070650740284
   6         0.410369935327946         0.447028117044674        -0.236833833959276
 Velocity (bohr/fs)
   1         0.064333954320448         0.005724432639499         0.051582449267346
   1         0.047767773236339        -0.002539476793915         0.070428926728493
   1         0.015972451495905         0.029111767010776         0.003761041230231
   1         0.045865654777093         0.068104854474324         0.017566728211972
   6         0.004748627512837         0.010636713451420         0.006928134412623
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1200000000E+03, Etot,Ep,Ek (eV) =   -0.2193455344E+03  -0.2196952871E+03   0.3497527485E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1200000000E+03   0.54116E+03   0.30000E+03   0.43915E+03   0.10000E+03   0.52677E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.666441078093948         0.592865535191662         0.461178554510155     1  1  1
   1         0.544172357905941         0.645817964989795         0.577315266766247     1  1  1
   1         0.651711697574507         0.514359095631496         0.617586915715516     1  1  1
   1         0.527451065127929         0.483636787113527         0.499256682128617     1  1  1
   6         0.594905712580263         0.558734364518561         0.535790684646723     1  1  1
 Force (eV/Angstrom)
   1         0.014062099915013         0.071704781074695         0.314752912858400
   1         0.320914472176849        -0.049359899656701         0.087463594855060
   1        -0.170427061701685         0.122807528498210        -0.165991885107599
   1         0.500509225704535         0.240444306394660         0.424028941721521
   6        -0.672796303550947        -0.381397070195642        -0.652374449889806
 Velocity (bohr/fs)
   1         0.066024326817579         0.004011236389627         0.045539279558015
   1         0.042799569026446        -0.003112594136922         0.069842260827894
   1         0.019182645222626         0.028502375286868         0.006169766874225
   1         0.043697256561245         0.071505166896466         0.013604472672097
   6         0.004947813364095         0.010586898427023         0.007603057859396
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1210000000E+03, Etot,Ep,Ek (eV) =   -0.2193418523E+03  -0.2196365080E+03   0.2946556738E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1210000000E+03   0.45591E+03   0.30000E+03   0.43932E+03   0.10000E+03   0.53133E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.669928204912997         0.593043482924300         0.463437749328539     1  1  1
   1         0.546283624577422         0.645676877144488         0.580969300152896     1  1  1
   1         0.652808365473090         0.515808600954651         0.617992849081291     1  1  1
   1         0.529523881710802         0.487305601456401         0.499773660468814     1  1  1
   6         0.595194562723655         0.559309918024212         0.536219224025662     1  1  1
 Force (eV/Angstrom)
   1         0.280297968975111         0.043127982320477         0.222069446206201
   1         0.365424657674900        -0.156253443446984         0.212818067555729
   1        -0.111761001184169         0.283758888050067        -0.177151916223158
   1         1.285909657995734         1.128029561943207         0.852935055349216
   6        -1.825510326502739        -1.295274401099724        -1.100398813606257
 Velocity (bohr/fs)
   1         0.063362078703802         0.002972667167581         0.040684156652786
   1         0.036592188179076        -0.001252988189318         0.067126456702799
   1         0.021734807412901         0.024825311751512         0.009273224287086
   1         0.027540546442651         0.059128430512103         0.002055368864026
   6         0.006844068440073         0.011859519149372         0.008933441070951
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1220000000E+03, Etot,Ep,Ek (eV) =   -0.2193384738E+03  -0.2195841338E+03   0.2456600244E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1220000000E+03   0.38010E+03   0.30000E+03   0.43873E+03   0.10000E+03   0.53513E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.673147031708094         0.593180148735660         0.465484380217352     1  1  1
   1         0.548045108320524         0.645685354430789         0.584419624990277     1  1  1
   1         0.654012010526749         0.516986493476832         0.618568351507947     1  1  1
   1         0.530365831037299         0.489894670699465         0.499474213001089     1  1  1
   6         0.595630057589613         0.559989521971232         0.536736159332245     1  1  1
 Force (eV/Angstrom)
   1         0.525621916686851         0.011303416610776         0.136073064568228
   1         0.361279674463262        -0.192898272306296         0.348444732884174
   1        -0.006866012857238         0.412493635414374        -0.128470859357869
   1         1.610202599078671         1.506451326462338         1.031143764063842
   6        -2.497606894331034        -1.738570800283421        -1.381569920334278
 Velocity (bohr/fs)
   1         0.056073186893344         0.002480379305028         0.037445048076111
   1         0.030019736810916         0.001904805937416         0.062050289825143
   1         0.022807692555120         0.018528272298115         0.012037334449465
   1         0.001347559660325         0.035301687291174        -0.014984596176417
   6         0.010125384222305         0.014162256649104         0.010817295419947
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1230000000E+03, Etot,Ep,Ek (eV) =   -0.2193413848E+03  -0.2195874347E+03   0.2460498648E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1230000000E+03   0.38071E+03   0.30000E+03   0.43815E+03   0.10000E+03   0.53894E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.675862735439716         0.593305994964708         0.467400762547403     1  1  1
   1         0.549460776695551         0.645878473123054         0.587536420011083     1  1  1
   1         0.655222227698718         0.517769548845301         0.619266825694865     1  1  1
   1         0.529666501283254         0.491041771138939         0.498187759107283     1  1  1
   6         0.596266187239599         0.560808786718285         0.537364077269126     1  1  1
 Force (eV/Angstrom)
   1         0.684245215162882        -0.043347966070304         0.110751348638659
   1         0.331549350808683        -0.186475334788497         0.478495563827892
   1         0.117720825122249         0.509658829842127        -0.052317678060853
   1         1.200797950309912         1.107310131492593         0.781250269541200
   6        -2.340944988637844        -1.391746479962377        -1.315283429741711
 Velocity (bohr/fs)
   1         0.045130919819441         0.002770196268576         0.035212721419266
   1         0.023753660122406         0.005335932563093         0.054571285443099
   1         0.021805100675154         0.010188151063259         0.013672420161159
   1        -0.024075660746754         0.011662334516387        -0.031376230461525
   6         0.013797923236565         0.016538218014565         0.012864250662642
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1240000000E+03, Etot,Ep,Ek (eV) =   -0.2193446739E+03  -0.2196075526E+03   0.2628787646E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1240000000E+03   0.40674E+03   0.30000E+03   0.43783E+03   0.10000E+03   0.54300E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.677923482561099         0.593473333682543         0.469211134157501     1  1  1
   1         0.550559087441880         0.646250085212802         0.590195201112968     1  1  1
   1         0.656319762997481         0.518064760949140         0.620015378140745     1  1  1
   1         0.527817772837498         0.491128959029322         0.496153495777695     1  1  1
   6         0.597090366895886         0.561739851586912         0.538097652988848     1  1  1
 Force (eV/Angstrom)
   1         0.732676191877002        -0.119587003673904         0.150071474455590
   1         0.282912238010710        -0.148926125417088         0.588751557367948
   1         0.244370778935043         0.564636070338104         0.036517693418014
   1         0.337030659376097         0.260515341020685         0.242808992217399
   6        -1.600162116804717        -0.563935588717108        -1.019209662887751
 Velocity (bohr/fs)
   1         0.032316014735727         0.004243810938886         0.032853790496907
   1         0.018196353345061         0.008369366779076         0.044918900708815
   1         0.018530275752226         0.000472024883410         0.013815318209362
   1        -0.037984073429513        -0.000708537653554        -0.040638016030106
   6         0.016789287172346         0.018022612285917         0.014636168618380
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1250000000E+03, Etot,Ep,Ek (eV) =   -0.2193435658E+03  -0.2195953253E+03   0.2517594856E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1250000000E+03   0.38954E+03   0.30000E+03   0.43735E+03   0.10000E+03   0.54690E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.679282915147281         0.593755140571758         0.470877857990421     1  1  1
   1         0.551386595797052         0.646764248756499         0.592290431727774     1  1  1
   1         0.657183387625820         0.517819505807535         0.620728976005775     1  1  1
   1         0.525646440077791         0.490966782743106         0.493886816713288     1  1  1
   6         0.598043088870599         0.562716217857975         0.538913102646000     1  1  1
 Force (eV/Angstrom)
   1         0.669307499822571        -0.208780087855878         0.244114696273340
   1         0.226437793848146        -0.101203564368955         0.661341950139355
   1         0.351885919388419         0.575115016571921         0.117986770198056
   1        -0.497946557524432        -0.524471265106694        -0.300162037986147
   6        -0.748172206723142         0.252376499127895        -0.726520550852173
 Velocity (bohr/fs)
   1         0.019636209173625         0.007213624994670         0.029288696245309
   1         0.013589695360907         0.010631586982188         0.033612818688401
   1         0.013137617446282        -0.009836099424151         0.012417950630318
   1        -0.036528719624435         0.001678729626508        -0.040119304241198
   6         0.018571710845851         0.018259090666110         0.015961206041436
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1260000000E+03, Etot,Ep,Ek (eV) =   -0.2193408358E+03  -0.2195625216E+03   0.2216857804E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1260000000E+03   0.34301E+03   0.30000E+03   0.43641E+03   0.10000E+03   0.55033E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.680001689440825         0.594236790873243         0.472310916274152     1  1  1
   1         0.551997358858868         0.647375283921648         0.593752628640225     1  1  1
   1         0.657710188548495         0.517023753017711         0.621329637436103     1  1  1
   1         0.523951739645457         0.491306628121567         0.491907451475220     1  1  1
   6         0.599055912124442         0.563672310520524         0.539786914287235     1  1  1
 Force (eV/Angstrom)
   1         0.520746049601993        -0.297046199009077         0.362738499175192
   1         0.168906659283618        -0.060298570844661         0.683926491653168
   1         0.426189096955451         0.539613558004577         0.182625532399662
   1        -1.063316381214855        -1.021077805709171        -0.688403385786092
   6        -0.047604724877320         0.833912208999674        -0.545376588364679
 Velocity (bohr/fs)
   1         0.008873139885066         0.011788413562911         0.023800201216027
   1         0.010014125384277         0.012092242826116         0.021445956568855
   1         0.006100559898195        -0.019917915399495         0.009699156132863
   1        -0.022408362439302         0.015656967619330        -0.031178531653712
   6         0.019175718387495         0.017434579994768         0.016926596509262
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1270000000E+03, Etot,Ep,Ek (eV) =   -0.2193392015E+03  -0.2195491861E+03   0.2099845798E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1270000000E+03   0.32490E+03   0.30000E+03   0.43529E+03   0.10000E+03   0.55358E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.680222007830134         0.595002772533247         0.473396762808997     1  1  1
   1         0.552446445184683         0.648044036622393         0.594560174023225     1  1  1
   1         0.657829043079910         0.515711484424842         0.621755490483423     1  1  1
   1         0.523274841131529         0.492623844833576         0.490587023030629     1  1  1
   6         0.600072559504377         0.564561414340142         0.540704536471382     1  1  1
 Force (eV/Angstrom)
   1         0.330764327423056        -0.368002209186355         0.464881157826683
   1         0.118156527895921        -0.043560284603141         0.645685202683068
   1         0.455176626082252         0.466250378155211         0.220048207922676
   1        -1.317030651613462        -1.210814537179544        -0.881749169541995
   6         0.419241643500670         1.154342877801378        -0.451328798639281
 Velocity (bohr/fs)
   1         0.001171919051533         0.017803237098470         0.016315052571084
   1         0.007417871648215         0.013031561949996         0.009420697033316
   1        -0.001870678329029        -0.029015139003413         0.006057298697231
   1        -0.000880053853914         0.035842623922554        -0.016977775095509
   6         0.018893639964902         0.015925462276659         0.017683111993240
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1280000000E+03, Etot,Ep,Ek (eV) =   -0.2193398354E+03  -0.2195796739E+03   0.2398384669E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1280000000E+03   0.37109E+03   0.30000E+03   0.43465E+03   0.10000E+03   0.55729E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.680125720011789         0.596121004342976         0.474037627076452     1  1  1
   1         0.552782432584450         0.648754485042322         0.594749672275956     1  1  1
   1         0.657512204480452         0.513952922952706         0.621970714321862     1  1  1
   1         0.523858598756726         0.495100048071653         0.490110601141535     1  1  1
   6         0.601055528863648         0.565357788861763         0.541658414263345     1  1  1
 Force (eV/Angstrom)
   1         0.158434630801461        -0.398259294742480         0.499464653989955
   1         0.075389285999949        -0.050630185016929         0.547817981324900
   1         0.434603364012075         0.361191876700522         0.227185555287434
   1        -1.289398678518307        -1.140133700121475        -0.890814919989566
   6         0.625273765432763         1.228646803099262        -0.388948431960894
 Velocity (bohr/fs)
   1        -0.003252488812976         0.024733451006852         0.007593326733005
   1         0.005667406716213         0.013883438364576        -0.001373571402592
   1        -0.009918016778286        -0.036498683189807         0.002012431990232
   1         0.022692985770652         0.057105044243154        -0.000946370354718
   6         0.018100835902222         0.014116734627278         0.018320895980436
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1290000000E+03, Etot,Ep,Ek (eV) =   -0.2193424033E+03  -0.2196449167E+03   0.3025134566E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1290000000E+03   0.46807E+03   0.30000E+03   0.43498E+03   0.10000E+03   0.56197E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.679877779238576         0.597620448256057         0.474200405901053     1  1  1
   1         0.553046257680246         0.649513396460048         0.594414801486529     1  1  1
   1         0.656779365389088         0.511848630152140         0.621968477112874     1  1  1
   1         0.525676563313906         0.498667582439132         0.490486863505715     1  1  1
   6         0.601988269475084         0.566055465190908         0.542643536597762     1  1  1
 Force (eV/Angstrom)
   1         0.048948209531589        -0.373326162894290         0.429851055600522
   1         0.040129266521269        -0.082525776070876         0.397062046057363
   1         0.364269833615347         0.238566980631279         0.200368254525127
   1        -0.967434589456759        -0.816378117330817        -0.694773731445482
   6         0.516710402327601         1.036709744461614        -0.335764959267191
 Velocity (bohr/fs)
   1        -0.005128098428058         0.031711815759097        -0.000811580237867
   1         0.004622635087658         0.015087726050677        -0.009919245006110
   1        -0.017143177009936        -0.041923015683929        -0.001854445497614
   1         0.043104212515605         0.074800107011806         0.013393993174974
   6         0.017234051477624         0.012397292425694         0.018870965147372
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1300000000E+03, Etot,Ep,Ek (eV) =   -0.2193455352E+03  -0.2197050753E+03   0.3595400708E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1300000000E+03   0.55631E+03   0.30000E+03   0.43620E+03   0.10000E+03   0.56753E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.679582985447349         0.599477238384712         0.473951733123150     1  1  1
   1         0.553271671212776         0.650351301199692         0.593699864595099     1  1  1
   1         0.655697848762024         0.509515982052206         0.621774448262709     1  1  1
   1         0.528420552146153         0.503016550468918         0.491528160331148     1  1  1
   6         0.602879502321542         0.566669861786901         0.543655631203213     1  1  1
 Force (eV/Angstrom)
   1         0.013144026591867        -0.288167548727151         0.254635418415142
   1         0.007843081363446        -0.121989314020927         0.212104172381183
   1         0.252814062906446         0.110322706596813         0.141965755810124
   1        -0.340725137102913        -0.247373979531578        -0.274776492511065
   6         0.068184480196998         0.554607921647870        -0.333801597213657
 Velocity (bohr/fs)
   1        -0.005689672350510         0.037694489946801        -0.007002205315599
   1         0.004188764103896         0.016937399190410        -0.015428659452607
   1        -0.022724200433907        -0.045078439975143        -0.004950579007614
   1         0.054935456398935         0.084420882085260         0.022162788700376
   6         0.016790106816645         0.011189456619812         0.019379176976200
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1310000000E+03, Etot,Ep,Ek (eV) =   -0.2193460739E+03  -0.2197140735E+03   0.3679996270E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1310000000E+03   0.56939E+03   0.30000E+03   0.43753E+03   0.10000E+03   0.57323E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.679275610249763         0.601609861265592         0.473459324405563     1  1  1
   1         0.553489577381177         0.651305973591965         0.592781902491827     1  1  1
   1         0.654374339589024         0.507077733526660         0.621444530394784     1  1  1
   1         0.531490681630721         0.507602303819967         0.492832472046741     1  1  1
   6         0.603765257853500         0.567239706279505         0.544694540361232     1  1  1
 Force (eV/Angstrom)
   1         0.021279673391997        -0.156871786409139         0.013259612197334
   1        -0.027282592008043        -0.148648615125602         0.015568887725367
   1         0.116298407452497        -0.010943328158525         0.060391161660376
   1         0.531950064306957         0.490433976253325         0.343501032106006
   6        -0.645258685194018        -0.167941857581662        -0.428179272913475
 Velocity (bohr/fs)
   1        -0.006001006801194         0.041719509831430        -0.009425098619802
   1         0.004364578713335         0.019385099787517        -0.017487777651321
   1        -0.026062523399008        -0.045977245862074        -0.006780733226143
   1         0.053205982004954         0.082222601522795         0.021541230971447
   6         0.017228115457089         0.010895970833130         0.019957532761432
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1320000000E+03, Etot,Ep,Ek (eV) =   -0.2193419970E+03  -0.2196688708E+03   0.3268737910E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1320000000E+03   0.50576E+03   0.30000E+03   0.43821E+03   0.10000E+03   0.57828E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.678947866239296         0.603892641153335         0.472954223643567     1  1  1
   1         0.553733598330630         0.652402931806516         0.591849037915431     1  1  1
   1         0.652939510074962         0.504649959908290         0.621056806363727     1  1  1
   1         0.534051630775821         0.511718615854490         0.493807986035122     1  1  1
   6         0.604702847538079         0.567823041677504         0.545767845506923     1  1  1
 Force (eV/Angstrom)
   1         0.026493577181474        -0.005633868014294        -0.231264612031295
   1        -0.068407746903855        -0.142030737831218        -0.169657347780241
   1        -0.023811615662639        -0.116945047114996        -0.029433898476702
   1         1.364218260774864         1.148980937718129         0.960181180508777
   6        -1.303682089403697        -0.876704967699181        -0.522614529811208
 Velocity (bohr/fs)
   1        -0.006433077111232         0.043189241692813        -0.007453420186003
   1         0.005230020229351         0.022014058810530        -0.016094172487134
   1        -0.026898991429201        -0.044820599217949        -0.007060716567053
   1         0.036056677189641         0.067395423098509         0.009750482570738
   6         0.018707392977371         0.011688874642940         0.020679200611541
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1330000000E+03, Etot,Ep,Ek (eV) =   -0.2193391805E+03  -0.2196293115E+03   0.2901309348E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1330000000E+03   0.44891E+03   0.30000E+03   0.43832E+03   0.10000E+03   0.58277E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.678594762689413         0.606180813755583         0.472670488384767     1  1  1
   1         0.554043098884520         0.653635841239341         0.591078568630871     1  1  1
   1         0.651527472938155         0.502334125591717         0.620697256335127     1  1  1
   1         0.535306756002969         0.514735128221406         0.493864418680635     1  1  1
   6         0.605745163060435         0.568476803495390         0.546883132700932     1  1  1
 Force (eV/Angstrom)
   1        -0.009144798393826         0.136739337782753        -0.421084133357059
   1        -0.112362830758170        -0.095211249888216        -0.328016723618818
   1        -0.146954599266104        -0.206152897638930        -0.108120605191068
   1         1.662093582253164         1.350026922698895         1.201206070715260
   6        -1.401328201109264        -1.177556688771101        -0.336991555375804
 Velocity (bohr/fs)
   1        -0.006589982746490         0.042003499037864        -0.001553454801828
   1         0.006864943509610         0.024159720199645        -0.011593114096797
   1        -0.025354549496893        -0.041898440321773        -0.005816647630285
   1         0.008686140736850         0.044793923554789        -0.009797512354013
   6         0.020760539469579         0.013248092413332         0.021331655511500
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1340000000E+03, Etot,Ep,Ek (eV) =   -0.2193423256E+03  -0.2196336616E+03   0.2913360046E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1340000000E+03   0.45078E+03   0.30000E+03   0.43844E+03   0.10000E+03   0.58728E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.678250412501666         0.608338100045182         0.472789813067780     1  1  1
   1         0.554460152662195         0.654959886475679         0.590622075559286     1  1  1
   1         0.650256100118850         0.500215619952111         0.620441198890038     1  1  1
   1         0.534970932321144         0.516459400558828         0.492771061983321     1  1  1
   6         0.606900048411782         0.569225159395501         0.548025490699432     1  1  1
 Force (eV/Angstrom)
   1        -0.095132026171812         0.249880460330594        -0.522677595243027
   1        -0.155545246738432        -0.004305649424794        -0.445141980661501
   1        -0.232672217138397        -0.289381201702722        -0.151509412643162
   1         1.207795252036735         0.977129956578373         0.870394750947356
   6        -0.731319369696658        -0.929874664988136         0.252807522687096
 Velocity (bohr/fs)
   1        -0.005646883430889         0.038506836490674         0.006982104696082
   1         0.009287954812299         0.025059769851366        -0.004600520604474
   1        -0.021921132798348        -0.037416736243299        -0.003468504664205
   1        -0.017269676452100         0.023746676774070        -0.028533461835086
   6         0.022379253414762         0.014847666842573         0.021395552551752
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1350000000E+03, Etot,Ep,Ek (eV) =   -0.2193448854E+03  -0.2196396594E+03   0.2947740428E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1350000000E+03   0.45609E+03   0.30000E+03   0.43862E+03   0.10000E+03   0.59184E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.677997122284826         0.610256201820755         0.473409442522303     1  1  1
   1         0.555026093688601         0.656288053061337         0.590591670498650     1  1  1
   1         0.649207440156364         0.498374108768197         0.620330165610447     1  1  1
   1         0.533479012160150         0.517248368257003         0.490844567131705     1  1  1
   6         0.608113681240215         0.570048212880331         0.549147540464948     1  1  1
 Force (eV/Angstrom)
   1        -0.233455760224320         0.316893561941710        -0.518300275639264
   1        -0.187561116214649         0.105538800130350        -0.523466422724143
   1        -0.280301989388535        -0.368962613465535        -0.156590782006391
   1         0.364693430854940         0.352155873047837         0.219882681158964
   6         0.334321297244656        -0.403959958622477         0.977773734537154
 Velocity (bohr/fs)
   1        -0.002675073369009         0.033380825080833         0.016396905364154
   1         0.012391073625394         0.024144198097582         0.004159756917627
   1        -0.017281697093322        -0.031462550314627        -0.000681988255397
   1        -0.031491561389649         0.011724364420576        -0.038394137055279
   6         0.022680581362655         0.015860068861248         0.020461521505545
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1360000000E+03, Etot,Ep,Ek (eV) =   -0.2193434400E+03  -0.2196081127E+03   0.2646727477E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1360000000E+03   0.40952E+03   0.30000E+03   0.43833E+03   0.10000E+03   0.59594E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.677967294928915         0.611870974426410         0.474525186796625     1  1  1
   1         0.555771567417854         0.657515198356307         0.591062325271833     1  1  1
   1         0.648427084066153         0.496885767028899         0.620369020361498     1  1  1
   1         0.531638008997980         0.517700253851019         0.488707601512723     1  1  1
   6         0.609300457768155         0.570903716795707         0.550191044874706     1  1  1
 Force (eV/Angstrom)
   1        -0.397380234157771         0.337275582509898        -0.430723278617796
   1        -0.211861885760454         0.221965889491108        -0.561006413984010
   1        -0.288707265904128        -0.455474377893845        -0.118785096365442
   1        -0.423589354923125        -0.201897110733166        -0.403994489494239
   6         1.322960043993959         0.097790994511473         1.509242572099581
 Velocity (bohr/fs)
   1         0.003030326627936         0.027464395663371         0.024980053808089
   1         0.016003530768840         0.021182183767699         0.013967934279641
   1        -0.012135469813459        -0.024006186299459         0.001808563250245
   1        -0.030958895517709         0.010365395766781        -0.036728995053129
   6         0.021422678062138         0.016092456049161         0.018573835967362
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1370000000E+03, Etot,Ep,Ek (eV) =   -0.2193407582E+03  -0.2195556399E+03   0.2148816435E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1370000000E+03   0.33248E+03   0.30000E+03   0.43727E+03   0.10000E+03   0.59926E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.678317838243304         0.613162908278731         0.476053217561613     1  1  1
   1         0.556719834443226         0.658529878845755         0.592069972998834     1  1  1
   1         0.647923077343153         0.495833403427242         0.620521575701664     1  1  1
   1         0.530202463765053         0.518345394500874         0.486957337701120     1  1  1
   6         0.610380959844616         0.571751365081317         0.551113310606678     1  1  1
 Force (eV/Angstrom)
   1        -0.563498877176742         0.312884431151855        -0.288558517683570
   1        -0.221933962786601         0.310062953418475        -0.567740981733428
   1        -0.278482735239733        -0.530397540648439        -0.065859222780720
   1        -0.952271498792894        -0.556747378878378        -0.830525360558310
   6         2.022705319926942         0.460034630353070         1.746499157422024
 Velocity (bohr/fs)
   1         0.011720698971452         0.021584225582726         0.031485374358861
   1         0.019926862435099         0.016370414328822         0.024176539123735
   1        -0.007005696212060        -0.015089774282498         0.003478521380843
   1        -0.018515349841027         0.017226719957630        -0.025563764135039
   6         0.018883264023630         0.015669057391873         0.016102675419490
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1380000000E+03, Etot,Ep,Ek (eV) =   -0.2193389637E+03  -0.2195218982E+03   0.1829344958E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1380000000E+03   0.28305E+03   0.30000E+03   0.43573E+03   0.10000E+03   0.60209E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.679207760286678         0.614155350484078         0.477857455312650     1  1  1
   1         0.557880535714016         0.659247768394715         0.593621059979264     1  1  1
   1         0.647685633110092         0.495288734096008         0.620737171209812     1  1  1
   1         0.529678428761290         0.519523451374254         0.486002049232882     1  1  1
   6         0.611298976365029         0.572562058412599         0.551895278647268     1  1  1
 Force (eV/Angstrom)
   1        -0.691007316833687         0.262144925418179        -0.147808684603732
   1        -0.219118198590069         0.351111994024814        -0.550201410548435
   1        -0.265774065819937        -0.572630348628190        -0.023671690432655
   1        -1.206211165391762        -0.716792315667459        -1.037981903633671
   6         2.389803649846066         0.670797411977501         1.753611904470268
 Velocity (bohr/fs)
   1         0.023066690162849         0.016383551368770         0.035431961834479
   1         0.023915821566444         0.010390623104610         0.034287421474000
   1        -0.002083334807897        -0.005113781517099         0.004288255886361
   1         0.001006375449408         0.028744853726279        -0.008664631183922
   6         0.015534098460416         0.014810737610565         0.013446034602164
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1390000000E+03, Etot,Ep,Ek (eV) =   -0.2193390846E+03  -0.2195337819E+03   0.1946973116E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1390000000E+03   0.30125E+03   0.30000E+03   0.43438E+03   0.10000E+03   0.60510E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.680759111595257         0.614896868681570         0.479803174908040     1  1  1
   1         0.559250975992708         0.659629575036079         0.595698797410170     1  1  1
   1         0.647702586682646         0.495292184099403         0.620975425159380     1  1  1
   1         0.530308973955694         0.521387618804072         0.486040312628842     1  1  1
   6         0.612025018023327         0.573318866044662         0.552536377623747     1  1  1
 Force (eV/Angstrom)
   1        -0.738103685275010         0.209556534798968        -0.061439561450812
   1        -0.203960708496873         0.334351708763982        -0.513470134773198
   1        -0.260918796296981        -0.558907108012823        -0.012294539781806
   1        -1.204355459307242        -0.706490089717485        -1.036325492370623
   6         2.415572745861475         0.715675884925677         1.620010894397106
 Velocity (bohr/fs)
   1         0.035991840248890         0.012117394184258         0.037324442531573
   1         0.027742227188028         0.004191159785102         0.043907468024092
   1         0.002680175011888         0.005120057165468         0.004613541272077
   1         0.022807995736889         0.041617288881615         0.010095797067194
   6         0.011886740176719         0.013758381988828         0.010885400419063
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1400000000E+03, Etot,Ep,Ek (eV) =   -0.2193412396E+03  -0.2195893275E+03   0.2480879181E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1400000000E+03   0.38386E+03   0.30000E+03   0.43388E+03   0.10000E+03   0.60894E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.683016972612636         0.615437800255080         0.481807704190384     1  1  1
   1         0.560816646594243         0.659691341643626         0.598268026270578     1  1  1
   1         0.647969290617472         0.495830617609867         0.621225447390146     1  1  1
   1         0.532092323074294         0.523928035543458         0.487070542379183     1  1  1
   6         0.612557014767164         0.574018182853435         0.553047339813425     1  1  1
 Force (eV/Angstrom)
   1        -0.671607053562450         0.177505714421825        -0.064783016348957
   1        -0.183225337860513         0.269600221407815        -0.458693844582275
   1        -0.266265856981238        -0.483000765292235        -0.036926335528896
   1        -0.940200340601356        -0.532582045393372        -0.815437957153150
   6         2.066448087872826         0.562638574179383         1.370347534318992
 Velocity (bohr/fs)
   1         0.048741530686156         0.008616730025605         0.038466023388414
   1         0.031244010991390        -0.001271095652514         0.052699902847469
   1         0.007448132683912         0.014543268951274         0.005058704173921
   1         0.042203763833845         0.052823691526411         0.026843495792922
   6         0.008484813986249         0.012788120671577         0.008615670082030
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1410000000E+03, Etot,Ep,Ek (eV) =   -0.2193442383E+03  -0.2196559210E+03   0.3116826582E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1410000000E+03   0.48226E+03   0.30000E+03   0.43436E+03   0.10000E+03   0.61377E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.685917693045714         0.615808824113579         0.483874243500490     1  1  1
   1         0.562557699710021         0.659495048065700         0.601276314928450     1  1  1
   1         0.648490863098320         0.496831377398935         0.621510815352253     1  1  1
   1         0.534775627960768         0.526978237551919         0.488881305874508     1  1  1
   6         0.612923012062987         0.574672302450001         0.553448220876159     1  1  1
 Force (eV/Angstrom)
   1        -0.488293839264471         0.171241469892853        -0.148622265773641
   1        -0.162222033986226         0.176512393708541        -0.383021926753442
   1        -0.272173973036205        -0.353156141057943        -0.083837717335561
   1        -0.387940150312153        -0.188514723579608        -0.349417358819206
   6         1.315704047294289         0.189329973631294         0.961538030878572
 Velocity (bohr/fs)
   1         0.059231893647885         0.005462594557681         0.040396101105624
   1         0.034368302331502        -0.005305822484193         0.060312539415412
   1         0.012317884302232         0.022105630093347         0.006150917099278
   1         0.054215717527487         0.059345427033158         0.037378667494245
   6         0.005917705899161         0.012217364400667         0.006845731281720
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1420000000E+03, Etot,Ep,Ek (eV) =   -0.2193459670E+03  -0.2196878178E+03   0.3418507507E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1420000000E+03   0.52894E+03   0.30000E+03   0.43531E+03   0.10000E+03   0.61906E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.689285806265294         0.616015936365292         0.486083043411387     1  1  1
   1         0.564454031066892         0.659129797575126         0.604651230545832     1  1  1
   1         0.649272959348754         0.498170176744447         0.621876432420878     1  1  1
   1         0.537830267509427         0.530208885052143         0.491026530179816     1  1  1
   6         0.613183317787421         0.575311213016492         0.553771860810356     1  1  1
 Force (eV/Angstrom)
   1        -0.221755105360408         0.177757198546671        -0.264833184518061
   1        -0.144841045918735         0.082857905954062        -0.279926106065920
   1        -0.263733045910051        -0.191989023338817        -0.128777576269879
   1         0.438798593514830         0.309095553382926         0.354161600933104
   6         0.194719792378683        -0.379889938014379         0.317105680606351
 Velocity (bohr/fs)
   1         0.065653710542563         0.002306184619787         0.044135470364573
   1         0.037145438878486        -0.007651616510027         0.066308366758979
   1         0.017164728698379         0.027036026023482         0.008073850010985
   1         0.053755744152034         0.058254871211807         0.037335759671636
   6         0.004771269813853         0.012362002490880         0.005875220056596
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1430000000E+03, Etot,Ep,Ek (eV) =   -0.2193428693E+03  -0.2196674340E+03   0.3245646524E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1430000000E+03   0.50219E+03   0.30000E+03   0.43597E+03   0.10000E+03   0.62408E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.692866182528724         0.616052900182457         0.488545340520317     1  1  1
   1         0.566489003656987         0.658685235849322         0.608294090241571     1  1  1
   1         0.650307499749223         0.499692747166677         0.622365314837889     1  1  1
   1         0.540464890910341         0.533143667603080         0.492832752506764     1  1  1
   6         0.613427981513277         0.575980640449285         0.554070027388483     1  1  1
 Force (eV/Angstrom)
   1         0.066893721560402         0.173495969082728        -0.350786415424775
   1        -0.127248166681495         0.007996491910107        -0.147773481226712
   1        -0.226180375020700        -0.024402669619886        -0.147230274033272
   1         1.317102473610489         0.816777392271686         1.110940383236558
   6        -1.029041385315001        -0.974051962273349        -0.466708104926155
 Velocity (bohr/fs)
   1         0.067054306175228        -0.000870615435008         0.049703250413449
   1         0.039606265157524        -0.008473320860941         0.070176562685914
   1         0.021595598298678         0.028993113404894         0.010570117190252
   1         0.037875042936141         0.048072263437514         0.024085100339501
   6         0.005404533375888         0.013389666257255         0.005988770712501
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1440000000E+03, Etot,Ep,Ek (eV) =   -0.2193392895E+03  -0.2196431411E+03   0.3038515705E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1440000000E+03   0.47014E+03   0.30000E+03   0.43632E+03   0.10000E+03   0.62878E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.696382528406338         0.615923794395799         0.491343408894392     1  1  1
   1         0.568645777651115         0.658233019915466         0.612078398085141     1  1  1
   1         0.651558539042843         0.501238675720495         0.622995125447116     1  1  1
   1         0.541838789424418         0.535296634307434         0.493575587423089     1  1  1
   6         0.613755308966786         0.576728314264855         0.554405685006553     1  1  1
 Force (eV/Angstrom)
   1         0.315936278048782         0.139350997271690        -0.359978187207188
   1        -0.100754703360507        -0.041882236955424         0.009234298025329
   1        -0.150781494465827         0.128640599031875        -0.124083460518909
   1         1.747699465322250         1.045510335993587         1.495851329470796
   6        -1.811001163923884        -1.268459602217746        -1.020848916433786
 Velocity (bohr/fs)
   1         0.063591919282197        -0.003700062544524         0.056131539854443
   1         0.041668366219647        -0.008166851776424         0.071429537250544
   1         0.025004912713471         0.028050365864416         0.013023929899214
   1         0.010156394779179         0.031229381145163         0.000508783258410
   6         0.007560171533030         0.015091768747777         0.007117850513445
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1450000000E+03, Etot,Ep,Ek (eV) =   -0.2193420827E+03  -0.2196637780E+03   0.3216953236E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1450000000E+03   0.49775E+03   0.30000E+03   0.43693E+03   0.10000E+03   0.63376E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.699596461422105         0.615661302427134         0.494486046858474     1  1  1
   1         0.570898993618845         0.657820893480721         0.615853866897909     1  1  1
   1         0.652953905741775         0.502661470039957         0.623743708217094     1  1  1
   1         0.541539797442283         0.536448842964150         0.492886599807868     1  1  1
   6         0.614228115610084         0.577577884467290         0.554823348244617     1  1  1
 Force (eV/Angstrom)
   1         0.475895479993580         0.065845262948447        -0.275439403993862
   1        -0.059138864730847        -0.073143219123574         0.175958461597372
   1        -0.039833433766766         0.252358374816294        -0.058872937053477
   1         1.373268229304788         0.808141008557540         1.193074527142748
   6        -1.750168036458556        -1.047041600470506        -1.032277733880755
 Velocity (bohr/fs)
   1         0.056430443161385        -0.005555896315677         0.061878376679200
   1         0.043114473878412        -0.007126539805316         0.069754618920590
   1         0.026728870161430         0.024604539114535         0.014678622147986
   1        -0.018070227090794         0.014464607939889        -0.023810370548177
   6         0.010263156463464         0.016849271552361         0.008676206795836
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1460000000E+03, Etot,Ep,Ek (eV) =   -0.2193460251E+03  -0.2196911961E+03   0.3451710277E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1460000000E+03   0.53407E+03   0.30000E+03   0.43790E+03   0.10000E+03   0.63910E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.702354869308141         0.615335783652779         0.497892334248769     1  1  1
   1         0.573208817056411         0.657478779424285         0.619460909019490     1  1  1
   1         0.654387400834120         0.503842707996185         0.624548643912066     1  1  1
   1         0.539926318950802         0.536827502484047         0.491055606328748     1  1  1
   6         0.614841514668787         0.578511564369235         0.555323935188836     1  1  1
 Force (eV/Angstrom)
   1         0.520637802484345        -0.044182461424679        -0.104730406844304
   1        -0.000277747207343        -0.095776500805706         0.332190931210436
   1         0.094121037274098         0.340323941697999         0.035166945521938
   1         0.465654400319108         0.279088847133433         0.423660778422851
   6        -1.082734810589510        -0.471508152726060        -0.681908091922341
 Velocity (bohr/fs)
   1         0.047417607753389        -0.005751818788155         0.065316704322060
   1         0.043651848949887        -0.005598797922876         0.065158819743003
   1         0.026237882811876         0.019244208193433         0.014893023617173
   1        -0.034701791013705         0.004631495576961        -0.038432430306308
   6         0.012413375471349         0.018001875337254         0.009977301519056
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1470000000E+03, Etot,Ep,Ek (eV) =   -0.2193450742E+03  -0.2196685132E+03   0.3234390102E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1470000000E+03   0.50045E+03   0.30000E+03   0.43853E+03   0.10000E+03   0.64410E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.704614924903622         0.615052556142615         0.501398869139135     1  1  1
   1         0.575518906352423         0.657228342227135         0.622749979394340     1  1  1
   1         0.655730803669830         0.504698189322628         0.625319917956330     1  1  1
   1         0.537867118047505         0.536939019346279         0.488819086554116     1  1  1
   6         0.615541890691469         0.579483120902849         0.555879300362191     1  1  1
 Force (eV/Angstrom)
   1         0.458019061070232        -0.174563534403455         0.121202542882937
   1         0.070662478429248        -0.114801839170824         0.461737273027130
   1         0.235737026454857         0.386592302572250         0.143883382013566
   1        -0.452041157540372        -0.242253488131717        -0.364942819315891
   6        -0.317211411022783         0.152376023031745        -0.355839862786134
 Velocity (bohr/fs)
   1         0.038566450057792        -0.003773438646495         0.065167727209559
   1         0.043015276134013        -0.003694287604888         0.057978382966454
   1         0.023254584121644         0.012669840251887         0.013273658604283
   1        -0.034824911755070         0.004298349626179        -0.038963486629493
   6         0.013475957260506         0.018244101777179         0.010764968974695
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1480000000E+03, Etot,Ep,Ek (eV) =   -0.2193418232E+03  -0.2196038965E+03   0.2620733026E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1480000000E+03   0.40550E+03   0.30000E+03   0.43820E+03   0.10000E+03   0.64816E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.706436566601546         0.614936420105261         0.504789389470860     1  1  1
   1         0.577761357824571         0.657087792862251         0.625597076814959     1  1  1
   1         0.656848560026277         0.505183626141011         0.625953467439186     1  1  1
   1         0.536240609017927         0.537282420217181         0.486931888494234     1  1  1
   6         0.616267748563631         0.580442436947161         0.556463250439832     1  1  1
 Force (eV/Angstrom)
   1         0.323809195849740        -0.302159729261577         0.357187543649665
   1         0.146650850690581        -0.135899805069962         0.550090144666515
   1         0.363953784892079         0.395280207937510         0.247070314410155
   1        -1.092261182859499        -0.601378996985887        -0.919706671269564
   6         0.253081274755892         0.648592902453761        -0.225576972020374
 Velocity (bohr/fs)
   1         0.031495447492359         0.000538136677805         0.060841076824121
   1         0.041049853300919        -0.001426894537556         0.048827224508109
   1         0.017830867048273         0.005598437448622         0.009737799461422
   1        -0.020857949427833         0.011928321315933        -0.027344873765081
   6         0.013524633069535         0.017636153428333         0.011206273741290
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1490000000E+03, Etot,Ep,Ek (eV) =   -0.2193392854E+03  -0.2195448055E+03   0.2055200355E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1490000000E+03   0.31799E+03   0.30000E+03   0.43700E+03   0.10000E+03   0.65134E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.707948259514184         0.615109510075839         0.507838011404724     1  1  1
   1         0.579863435726061         0.657077326212874         0.627917630288331     1  1  1
   1         0.657617941367517         0.505290702425262         0.626350522267741     1  1  1
   1         0.535659607747802         0.538201458506667         0.485925029749090     1  1  1
   6         0.616973276212083         0.581349650998480         0.557065321298275     1  1  1
 Force (eV/Angstrom)
   1         0.175994998946086        -0.399479882699018         0.551876867918616
   1         0.220667621053588        -0.163775050335405         0.584422307737011
   1         0.458805943849383         0.376151918891843         0.324998467402058
   1        -1.402381928820254        -0.778967087716673        -1.190128712038372
   6         0.538800102368586         0.967440388918933        -0.264743035864511
 Velocity (bohr/fs)
   1         0.026975123863308         0.006883897978026         0.052619326421205
   1         0.037727755598457         0.001283421510261         0.038566479401423
   1         0.010389672513319        -0.001378540550813         0.004563901245293
   1         0.001704074503123         0.024412432269620        -0.008263123679988
   6         0.012923582316645         0.016409558063757         0.011578434545181
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1500000000E+03, Etot,Ep,Ek (eV) =   -0.2193390617E+03  -0.2195298866E+03   0.1908248805E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1500000000E+03   0.29526E+03   0.30000E+03   0.43558E+03   0.10000E+03   0.65429E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.709291490762239         0.615664980491371         0.510358379147442     1  1  1
   1         0.581754291519057         0.657223624345234         0.629678777213960     1  1  1
   1         0.657948155610351         0.505037727692316         0.626436489945337     1  1  1
   1         0.536420960496394         0.539866120780002         0.486057357146154     1  1  1
   6         0.617635521612069         0.582179149780062         0.557688659179140     1  1  1
 Force (eV/Angstrom)
   1         0.088630357727732        -0.440541049321413         0.662124606536663
   1         0.285603244865012        -0.194345046982134         0.568985437234966
   1         0.507516033797039         0.336620283849058         0.366847307393841
   1        -1.401581036372250        -0.793601670888850        -1.189209564941760
   6         0.512886987937332         1.089273240392850        -0.402435671022604
 Velocity (bohr/fs)
   1         0.024581802108361         0.014481206098781         0.041639667571153
   1         0.033148946173204         0.004522327375395         0.028134841696467
   1         0.001650073857868        -0.007824987106742        -0.001693282740021
   1         0.027063645668231         0.038635041427064         0.013256061526796
   6         0.012125334831992         0.014848479206383         0.012084833957606
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1510000000E+03, Etot,Ep,Ek (eV) =   -0.2193411955E+03  -0.2195636400E+03   0.2224445366E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1510000000E+03   0.34418E+03   0.30000E+03   0.43466E+03   0.10000E+03   0.65773E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.710549885408772         0.616642134925937         0.512244964032430     1  1  1
   1         0.583371769100579         0.657555948730124         0.630895293698647     1  1  1
   1         0.657792577663818         0.504462541455128         0.626171312940293     1  1  1
   1         0.538523900652857         0.542290415197966         0.487327990881734     1  1  1
   6         0.618256566385050         0.582921146360305         0.558344325043294     1  1  1
 Force (eV/Angstrom)
   1         0.098268495247097        -0.413406906027041         0.668354380118362
   1         0.334409967354388        -0.225013718206243         0.505344288894085
   1         0.501284260232077         0.289585729013455         0.362694946472853
   1        -1.081455271374849        -0.649437382939595        -0.903856958880904
   6         0.143037455965283         0.994816945181403        -0.626083154257607
 Velocity (bohr/fs)
   1         0.022891453547581         0.022204472851511         0.029606564079916
   1         0.027541429464257         0.008315087330331         0.018418400544153
   1        -0.007473706721758        -0.013488512675495        -0.008291400808822
   1         0.049520695470076         0.051686159446049         0.032186150876439
   6         0.011627477586910         0.013266621100717         0.012865496354973
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1520000000E+03, Etot,Ep,Ek (eV) =   -0.2193444657E+03  -0.2196138481E+03   0.2693824475E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1520000000E+03   0.41681E+03   0.30000E+03   0.43449E+03   0.10000E+03   0.66190E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.711714217869537         0.618015000692963         0.513491802946909     1  1  1
   1         0.584669150883409         0.658103655289222         0.631628096778952     1  1  1
   1         0.657157172555074         0.503610164989575         0.625558965874826     1  1  1
   1         0.541662005196253         0.545336348317183         0.489463792654753     1  1  1
   6         0.618866120843383         0.583583228489881         0.559050284674142     1  1  1
 Force (eV/Angstrom)
   1         0.194959861465020        -0.324162249331660         0.583591026366118
   1         0.361730228120766        -0.246875443968409         0.406919740218810
   1         0.441666626034879         0.243673780835963         0.311801671989974
   1        -0.425815042738199        -0.350541002158744        -0.312808714379810
   6        -0.575045902684526         0.671015062472762        -0.986531225365653
 Velocity (bohr/fs)
   1         0.020239440852700         0.028875187734945         0.018283733135038
   1         0.021245405926432         0.012582942126833         0.010167712195255
   1        -0.016001932808312        -0.018311412498842        -0.014391675744286
   1         0.063152733150424         0.060730153013464         0.043189905244172
   6         0.011955378974235         0.012002227706312         0.014089496710321
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1530000000E+03, Etot,Ep,Ek (eV) =   -0.2193453556E+03  -0.2196339783E+03   0.2886226115E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1530000000E+03   0.44658E+03   0.30000E+03   0.43461E+03   0.10000E+03   0.66636E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.712691935579963         0.619698153186568         0.514180031012637     1  1  1
   1         0.585620286030119         0.658887669973464         0.631971398014323     1  1  1
   1         0.656099006030052         0.502524545017214         0.624648163574848     1  1  1
   1         0.545207698087803         0.548717817793011         0.491899013598976     1  1  1
   6         0.619521869204668         0.584191407436196         0.559835493157076     1  1  1
 Force (eV/Angstrom)
   1         0.321689281344256        -0.196914535872442         0.442204254213428
   1         0.363861027329801        -0.249369321167309         0.290091052707107
   1         0.339219181570874         0.204628219819658         0.220682076705155
   1         0.512048158671255         0.064330020103195         0.547649732796821
   6        -1.535937255127907         0.170708452534688        -1.501138242121460
 Velocity (bohr/fs)
   1         0.015566768329165         0.033587904693373         0.009006246684035
   1         0.014683021434269         0.017071073601104         0.003863814809492
   1        -0.023064411683971        -0.022365940547255        -0.019207559437090
   1         0.062372824546979         0.063318699245270         0.041065958675347
   6         0.013557649280109         0.011363345965896         0.015977678008137
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1540000000E+03, Etot,Ep,Ek (eV) =   -0.2193413808E+03  -0.2196167899E+03   0.2754090290E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1540000000E+03   0.42613E+03   0.30000E+03   0.43452E+03   0.10000E+03   0.67063E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.713361733678252         0.621569791436541         0.514444983046681     1  1  1
   1         0.586223134948768         0.659910379911497         0.632037025327638     1  1  1
   1         0.654716140346940         0.501243055783013         0.623526125329486     1  1  1
   1         0.548263260659329         0.552037710847157         0.493810026547815     1  1  1
   6         0.620301000649241         0.584785873234303         0.560741289290408     1  1  1
 Force (eV/Angstrom)
   1         0.411946622824716        -0.061239795441933         0.284750977836178
   1         0.341362158592291        -0.225352247873005         0.169601934978877
   1         0.211808912986289         0.173761881566952         0.104704711352438
   1         1.413391661567604         0.430943525164286         1.393433382608252
   6        -2.374837758909716        -0.325385132274656        -1.956203703873845
 Velocity (bohr/fs)
   1         0.008931626513099         0.035922701271579         0.002431526129641
   1         0.008304849613641         0.021364545220785        -0.000293735479167
   1        -0.028048013946683        -0.025788172161369        -0.022150419064826
   1         0.044958782795495         0.058839351667103         0.023510436004910
   6         0.016525990668697         0.011480748063606         0.018601856375842
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1550000000E+03, Etot,Ep,Ek (eV) =   -0.2193390786E+03  -0.2196199719E+03   0.2808932997E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1550000000E+03   0.43462E+03   0.30000E+03   0.43452E+03   0.10000E+03   0.67497E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.713637218220952         0.623500048158293         0.514437372655628     1  1  1
   1         0.586499233460835         0.661148796062897         0.631940310390015     1  1  1
   1         0.653130532073024         0.499795242414688         0.622303864179668     1  1  1
   1         0.549965930742770         0.554945106591577         0.494387250988319     1  1  1
   6         0.621270904733792         0.585406477483536         0.561804228851126     1  1  1
 Force (eV/Angstrom)
   1         0.414849865430142         0.055988266645493         0.145009782722870
   1         0.298133913185823        -0.172233124743524         0.056181813803961
   1         0.081109852299420         0.143118974923201        -0.013855456812292
   1         1.726687238500114         0.515924036796971         1.700486355131614
   6        -2.514702384869565        -0.547400087822551        -1.893140478782257
 Velocity (bohr/fs)
   1         0.001453922761929         0.035970197090851        -0.001455311437994
   1         0.002521126239480         0.024960382496896        -0.002335766389083
   1        -0.030697226638174        -0.028654102535906        -0.022972076898545
   1         0.016559315570416         0.050275702425096        -0.004471559029378
   6         0.020237230596294         0.012143206139784         0.021523570771400
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1560000000E+03, Etot,Ep,Ek (eV) =   -0.2193429390E+03  -0.2196731947E+03   0.3302556448E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1560000000E+03   0.51099E+03   0.30000E+03   0.43529E+03   0.10000E+03   0.68008E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.713515610236589         0.625376713149298         0.514290959517198     1  1  1
   1         0.586489959458999         0.662552073028890         0.631789818459128     1  1  1
   1         0.651467285793402         0.498210436172172         0.621094865414192     1  1  1
   1         0.550015823144160         0.557358662041914         0.493336777120913     1  1  1
   6         0.622442816896967         0.586071054825031         0.563019245919301     1  1  1
 Force (eV/Angstrom)
   1         0.316373538065562         0.138500525410274         0.042542714389704
   1         0.237658685627121        -0.090167645022577        -0.039792964509434
   1        -0.032301327656356         0.093520312199576        -0.108069412984718
   1         1.224040804748713         0.277212015492434         1.221620888886748
   6        -1.746609761683092        -0.426421766717188        -1.127187356847002
 Velocity (bohr/fs)
   1        -0.005159399941949         0.034211203686095        -0.003151571679931
   1        -0.002324683319349         0.027333584667277        -0.002483990240524
   1        -0.031138660162623        -0.030794312986881        -0.021869365325391
   1        -0.010127626707550         0.043102430020528        -0.030899649388151
   6         0.023471635329091         0.012882352653088         0.023816048372240
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1570000000E+03, Etot,Ep,Ek (eV) =   -0.2193463744E+03  -0.2197174948E+03   0.3711204536E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1570000000E+03   0.57422E+03   0.30000E+03   0.43668E+03   0.10000E+03   0.68582E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.713091170846950         0.627120806026347         0.514103824673465     1  1  1
   1         0.586253199573910         0.664041658081266         0.631677416184652     1  1  1
   1         0.649834958207252         0.496536112684509         0.619989310231266     1  1  1
   1         0.548894068892409         0.559506871329850         0.491116972933539     1  1  1
   6         0.623755035636454         0.586769886972302         0.564324810860487     1  1  1
 Force (eV/Angstrom)
   1         0.142417281170376         0.187097680960377        -0.017611464258602
   1         0.158756365661514         0.032326107908464        -0.097949475338266
   1        -0.113194545981664        -0.007679296238792        -0.151624066331788
   1         0.309284450885016        -0.060917539454383         0.314818388241347
   6        -0.494420857862871        -0.151781461057093        -0.050908774285497
 Velocity (bohr/fs)
   1        -0.009308790848584         0.031266431951165        -0.003377054619536
   1        -0.005909935988114         0.027856714464266        -0.001238221573414
   1        -0.029822767974475        -0.031570675364047        -0.019520648401667
   1        -0.023995310204871         0.041146221887326        -0.044795496684594
   6         0.025172613758486         0.013321218240051         0.024710242360189
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1580000000E+03, Etot,Ep,Ek (eV) =   -0.2193445726E+03  -0.2197014556E+03   0.3568830689E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1580000000E+03   0.55219E+03   0.30000E+03   0.43783E+03   0.10000E+03   0.69135E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.712530410241396         0.628685809798803         0.513933547448429     1  1  1
   1         0.585864478770713         0.665500300720616         0.631658770731446     1  1  1
   1         0.648310979959164         0.494869139786549         0.619028888959859     1  1  1
   1         0.547476268879485         0.561713390627503         0.488595825923687     1  1  1
   6         0.625106971603765         0.587480911847230         0.565634465344730     1  1  1
 Force (eV/Angstrom)
   1        -0.070066378516463         0.206012232642009        -0.044971749814621
   1         0.067990133847629         0.170436435189692        -0.130253204461114
   1        -0.165790626009778        -0.154353805750654        -0.149570845267192
   1        -0.497629162821682        -0.300160292043469        -0.511330172560718
   6         0.670851315676139         0.075020635074150         0.845892781106584
 Velocity (bohr/fs)
   1        -0.009963146090607         0.027711071572493        -0.002811040199683
   1        -0.007960674197613         0.026022891690874         0.000825686605931
   1        -0.027299573334977        -0.030105217356215        -0.016796584678258
   1        -0.022291885022292         0.044411878059566        -0.043018206955345
   6         0.025038700191928         0.013379480946540         0.024106836661257
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1590000000E+03, Etot,Ep,Ek (eV) =   -0.2193411926E+03  -0.2196429910E+03   0.3017983815E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1590000000E+03   0.46696E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.69602E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.712036716875405         0.630053619538229         0.513806316991075     1  1  1
   1         0.585410678100521         0.666795802328974         0.631764803091655     1  1  1
   1         0.646945695793276         0.493349913695074         0.618211636265501     1  1  1
   1         0.546534797385074         0.564207222080285         0.486564121980608     1  1  1
   6         0.626405017541728         0.588185910253802         0.566876168576983     1  1  1
 Force (eV/Angstrom)
   1        -0.274841968499627         0.207443787517130        -0.065618967714093
   1        -0.038484900136988         0.309950357156197        -0.142244585605240
   1        -0.200684875384239        -0.337200458806831        -0.115329247947821
   1        -1.014562182381394        -0.384592231971706        -1.069808491941157
   6         1.521842789239133         0.205591144987314         1.394627948474395
 Velocity (bohr/fs)
   1        -0.006843729792969         0.023971697159555        -0.001810836842441
   1        -0.008227525109454         0.021678182720570         0.003290208136816
   1        -0.023985099615731        -0.025659507655944        -0.014400778154092
   1        -0.008615340606412         0.050604909343792        -0.028718089948776
   6         0.023374409957698         0.013166492074030         0.022406245246580
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1600000000E+03, Etot,Ep,Ek (eV) =   -0.2193393654E+03  -0.2195871622E+03   0.2477967873E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1600000000E+03   0.38341E+03   0.30000E+03   0.43758E+03   0.10000E+03   0.69985E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.711806101072911         0.631222864966386         0.513741896730577     1  1  1
   1         0.584993715013086         0.667794620773509         0.632006991364319     1  1  1
   1         0.645772506336705         0.492153454448842         0.617504776236847     1  1  1
   1         0.546564460497271         0.567069183582054         0.485556434176714     1  1  1
   6         0.627580812616259         0.588874393357239         0.568005840216965     1  1  1
 Force (eV/Angstrom)
   1        -0.424773296519419         0.210837846528136        -0.105033188059898
   1        -0.139718648762385         0.410077965369505        -0.162336772371253
   1        -0.231839908566706        -0.496118854088629        -0.083245188585848
   1        -1.225484673470126        -0.355330676645995        -1.322345936886796
   6         2.014782581868981         0.238144091189640         1.679590985475621
 Velocity (bohr/fs)
   1        -0.000516277069204         0.020188678982316        -0.000267426482692
   1        -0.006615818522638         0.015166110445489         0.006044899521494
   1        -0.020073263697982        -0.018122810245542        -0.012604833408259
   1         0.011644066653713         0.057296912016693        -0.007082993041701
   6         0.020690054190028         0.012829689864138         0.020072863431857
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1610000000E+03, Etot,Ep,Ek (eV) =   -0.2193393385E+03  -0.2195646797E+03   0.2253411344E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1610000000E+03   0.34866E+03   0.30000E+03   0.43669E+03   0.10000E+03   0.70334E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.711982076463522         0.632190297304424         0.513778013791041     1  1  1
   1         0.584710490022100         0.668400914333426         0.632404567705168     1  1  1
   1         0.644821233054727         0.491431878060026         0.616877598148712     1  1  1
   1         0.547767152327608         0.570271266096485         0.485814490280407     1  1  1
   6         0.628594758574706         0.589543746153015         0.569000588953189     1  1  1
 Force (eV/Angstrom)
   1        -0.500697571202560         0.221862720392570        -0.180897049052232
   1        -0.226153711576536         0.445806944765703        -0.205518731432721
   1        -0.266511239815256        -0.584158643230908        -0.076202405066349
   1        -1.174950256749666        -0.247895831772653        -1.306189652622848
   6         2.162045259063722         0.171477625758247         1.774126571918556
 Velocity (bohr/fs)
   1         0.007853856424916         0.016275253250156         0.002318580638769
   1        -0.003306799725122         0.007425325507474         0.009371854243434
   1        -0.015566081695406        -0.008352576326115        -0.011162759226637
   1         0.033354053980859         0.062752606602827         0.016689979772014
   6         0.017519774409486         0.012518780366220         0.017451436033628
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1620000000E+03, Etot,Ep,Ek (eV) =   -0.2193408753E+03  -0.2195780580E+03   0.2371826578E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1620000000E+03   0.36699E+03   0.30000E+03   0.43599E+03   0.10000E+03   0.70701E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.712637317440099         0.632945363589960         0.513987284737604     1  1  1
   1         0.584643738402129         0.668580483381582         0.632998865701788     1  1  1
   1         0.644125063198177         0.491269455840409         0.616323360678660     1  1  1
   1         0.550094501547296         0.573710633446925         0.487322825565093     1  1  1
   6         0.629435025686975         0.590199324012276         0.569852820665457     1  1  1
 Force (eV/Angstrom)
   1        -0.497718768088926         0.243597967905326        -0.296786347225774
   1        -0.291228980132754         0.409276605699054        -0.277810608293438
   1        -0.303524792979094        -0.576728982405928        -0.102031071323637
   1        -0.870993334381068        -0.084553052204206        -1.019651867580684
   6         1.959780961107658         0.015249852600846         1.700210322360581
 Velocity (bohr/fs)
   1         0.016883722554739         0.012065538786741         0.006638839583940
   1         0.001372507153347        -0.000308211782180         0.013743176168554
   1        -0.010410568045699         0.002146710833695        -0.009550781969938
   1         0.051857954618332         0.065759337161194         0.037725330196592
   6         0.014391241747294         0.012377051194788         0.014814358225733
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1630000000E+03, Etot,Ep,Ek (eV) =   -0.2193432819E+03  -0.2196027241E+03   0.2594422446E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1630000000E+03   0.40143E+03   0.30000E+03   0.43564E+03   0.10000E+03   0.71102E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.713768972704970         0.633467258936503         0.514480638313664     1  1  1
   1         0.584855749923506         0.668368294603188         0.633859082831292     1  1  1
   1         0.643719425982745         0.491659076150244         0.615866786916198     1  1  1
   1         0.553255561882804         0.577230934619378         0.489807167281414     1  1  1
   6         0.630117862007888         0.590853676838531         0.570568473105941     1  1  1
 Force (eV/Angstrom)
   1        -0.437617590564860         0.264633468499687        -0.430964663910145
   1        -0.330983300074313         0.307257682203032        -0.374191912510395
   1        -0.336958572733760        -0.467681192592049        -0.157371399676525
   1        -0.302439111536863         0.114179810562692        -0.441826870973689
   6         1.406244458019074        -0.212385797623215         1.404939497592591
 Velocity (bohr/fs)
   1         0.025343081413983         0.007468997591350         0.013220757314838
   1         0.006999912648922        -0.006788683347554         0.019640010232130
   1        -0.004617915398538         0.011592553909089        -0.007204696980445
   1         0.062470699504447         0.065491387157463         0.050943220210385
   6         0.011836374098101         0.012526680560498         0.012457499369049
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1640000000E+03, Etot,Ep,Ek (eV) =   -0.2193440100E+03  -0.2196034972E+03   0.2594871925E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1640000000E+03   0.40150E+03   0.30000E+03   0.43530E+03   0.10000E+03   0.71504E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.715319513666586         0.633735848252338         0.515386509433367     1  1  1
   1         0.585384577252227         0.667862000077986         0.635077474868222     1  1  1
   1         0.643636324080235         0.492496358908840         0.615560848388294     1  1  1
   1         0.556706115649769         0.580641943362704         0.492714423799788     1  1  1
   6         0.630687733572911         0.591525090787868         0.571171265619064     1  1  1
 Force (eV/Angstrom)
   1        -0.346338580010662         0.271902815005554        -0.552408951656911
   1        -0.349025937239285         0.167626872229437        -0.473136426273668
   1        -0.356973517035560        -0.281306177614308        -0.224878067194494
   1         0.496185731411681         0.314005800982464         0.399902565183853
   6         0.557045842632439        -0.467662572441409         0.848326126116240
 Velocity (bohr/fs)
   1         0.032433329232812         0.002616462007565         0.022114574207369
   1         0.013150044751470        -0.011083629037935         0.027303407921169
   1         0.001658137613827         0.018366537286295        -0.003747560535252
   1         0.060718418445208         0.061618795535302         0.051322391558018
   6         0.010346205055822         0.013042848255101         0.010747234373919
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1650000000E+03, Etot,Ep,Ek (eV) =   -0.2193409001E+03  -0.2195734312E+03   0.2325311242E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1650000000E+03   0.35979E+03   0.30000E+03   0.43455E+03   0.10000E+03   0.71863E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.717201568444203         0.633744173349901         0.516821144052507     1  1  1
   1         0.586247490723860         0.667195253823509         0.636748751080394     1  1  1
   1         0.643894915710223         0.493602906744409         0.615470162190026     1  1  1
   1         0.559681722544630         0.583752387088622         0.495238895283332     1  1  1
   6         0.631212857194380         0.592234072450296         0.571705911407623     1  1  1
 Force (eV/Angstrom)
   1        -0.252205132268564         0.252998761212121        -0.627453021806058
   1        -0.350943750063001         0.026584916621654        -0.544263723387704
   1        -0.353362929388891        -0.059976019870047        -0.281285021303066
   1         1.313921366351423         0.460962265617317         1.285165405158031
   6        -0.353171709148725        -0.679558874869912         0.164041257832609
 Velocity (bohr/fs)
   1         0.037846671725348        -0.002130847083893         0.032785468956146
   1         0.019480702937371        -0.012840117173339         0.036504967220993
   1         0.008082554729134         0.021453158002019         0.000830274130629
   1         0.044347467640215         0.054609837828090         0.036082318260903
   6         0.010191461296258         0.013913607859452         0.009978831181343
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1660000000E+03, Etot,Ep,Ek (eV) =   -0.2193377104E+03  -0.2195601306E+03   0.2224202276E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1660000000E+03   0.34414E+03   0.30000E+03   0.43364E+03   0.10000E+03   0.72207E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.719325032901938         0.633510329109094         0.518856374035911     1  1  1
   1         0.587446326060685         0.666503060599893         0.638940994214143     1  1  1
   1         0.644491744833566         0.494766863371154         0.615648720818001     1  1  1
   1         0.561399649494995         0.586421599694106         0.496533211906151     1  1  1
   6         0.631766351385192         0.592997643627352         0.572227379629122     1  1  1
 Force (eV/Angstrom)
   1        -0.171783717635875         0.203947723732319        -0.635466933105801
   1        -0.345731042025083        -0.076027395253365        -0.550606274776754
   1        -0.318203752898466         0.136818003823212        -0.300792213599359
   1         1.711830104516873         0.503134039092311         1.737801096268202
   6        -0.871258321308932        -0.771781398393910        -0.257777070097041
 Velocity (bohr/fs)
   1         0.041681307041804        -0.006263557482512         0.044207555791813
   1         0.025781561468034        -0.012392950049163         0.046407178476870
   1         0.014156330767903         0.020758184571657         0.006094690688672
   1         0.016981999299179         0.045890368579458         0.008742037710018
   6         0.011120823462016         0.015015198563748         0.010049978176539
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1670000000E+03, Etot,Ep,Ek (eV) =   -0.2193402890E+03  -0.2196065376E+03   0.2662485896E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1670000000E+03   0.41196E+03   0.30000E+03   0.43343E+03   0.10000E+03   0.72619E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.721612928003695         0.633081266974407         0.521499870265397     1  1  1
   1         0.588976093680734         0.665883640475711         0.641660275332685     1  1  1
   1         0.645393157236039         0.495799858386450         0.616115196473732     1  1  1
   1         0.561479019948778         0.588609214536921         0.496164112709523     1  1  1
   6         0.632389834462376         0.593823212629020         0.572769555291374     1  1  1
 Force (eV/Angstrom)
   1        -0.114332889493697         0.127290171142552        -0.570485417409507
   1        -0.338145602107260        -0.116452769374540        -0.469192151972775
   1        -0.247550633254338         0.255227181289048        -0.264507028640327
   1         1.393987065257940         0.445094154377365         1.425019505888400
   6        -0.688415380147661        -0.716704541953819        -0.130144804110983
 Velocity (bohr/fs)
   1         0.044268999728938        -0.009259335626495         0.055114416843211
   1         0.031966671129009        -0.010652123050609         0.055630428248090
   1         0.019273120395911         0.017212453798744         0.011207363909081
   1        -0.011107598359723         0.037314413528851        -0.019863109768223
   6         0.012304640987726         0.016144983429204         0.010344417143398
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1680000000E+03, Etot,Ep,Ek (eV) =   -0.2193445406E+03  -0.2196749145E+03   0.3303739268E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1680000000E+03   0.51118E+03   0.30000E+03   0.43420E+03   0.10000E+03   0.73131E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.724010262061081         0.632530363229197         0.524689432710470     1  1  1
   1         0.590829532833175         0.665375688447166         0.644828665183883     1  1  1
   1         0.646531524051969         0.496588551029155         0.616834857132476     1  1  1
   1         0.560224071911547         0.590370787147903         0.494430990901675     1  1  1
   6         0.633068618504428         0.594706355086828         0.573322185591112     1  1  1
 Force (eV/Angstrom)
   1        -0.083140656410722         0.030968854474792        -0.440034894293897
   1        -0.324984316961364        -0.096006322124866        -0.300788802266268
   1        -0.145954322352980         0.265786711837617        -0.170553486840320
   1         0.579967540149920         0.340562097700044         0.573055051718639
   6        -0.018990658121275        -0.548302695662757         0.330452317002032
 Velocity (bohr/fs)
   1         0.046054987811789        -0.010690660174103         0.064253753587864
   1         0.037964143486201        -0.008730602860279         0.062594281568264
   1         0.022832053609160         0.012500305648154         0.015142133462181
   1        -0.028960417000320         0.030208789851507        -0.037934073816547
   6         0.012841573594279         0.017105144350455         0.010192380506459
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1690000000E+03, Etot,Ep,Ek (eV) =   -0.2193448194E+03  -0.2197030905E+03   0.3582710215E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1690000000E+03   0.55434E+03   0.30000E+03   0.43541E+03   0.10000E+03   0.73685E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.726487178001232         0.631949816228177         0.528300194685137     1  1  1
   1         0.592994045591835         0.664959633261897         0.648284968797523     1  1  1
   1         0.647809597724592         0.497122833761532         0.617717770863554     1  1  1
   1         0.558413981411164         0.591806375167188         0.492149343235205     1  1  1
   6         0.633748928081423         0.595633543144116         0.573848270388673     1  1  1
 Force (eV/Angstrom)
   1        -0.058431278935836        -0.066645085377098        -0.273652716432146
   1        -0.301840332521353        -0.033998682273306        -0.073393936107837
   1        -0.023120758667815         0.174658051871005        -0.031269263019266
   1        -0.276186546442251         0.231008899222067        -0.325463758446387
   6         0.665457733914136        -0.311622940414297         0.697148439114081
 Velocity (bohr/fs)
   1         0.047335391160182        -0.010367997596993         0.070708479266675
   1         0.043633264121505        -0.007554813022189         0.065978460995863
   1         0.024361200606685         0.008516839936152         0.016967456567848
   1        -0.031707869739235         0.025039393696033        -0.040173336281687
   6         0.012350894644314         0.017757841794699         0.009412414938413
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1700000000E+03, Etot,Ep,Ek (eV) =   -0.2193425968E+03  -0.2196827708E+03   0.3401740855E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1700000000E+03   0.52634E+03   0.30000E+03   0.43631E+03   0.10000E+03   0.74211E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.729020024113104         0.631433061619475         0.532172895876281     1  1  1
   1         0.595447478633225         0.664576121470723         0.651811524774701     1  1  1
   1         0.649109802489092         0.497489934549382         0.618630615400223     1  1  1
   1         0.556868255498567         0.593020842450490         0.490179228094304     1  1  1
   6         0.634375780899860         0.596585764124516         0.574318352687668     1  1  1
 Force (eV/Angstrom)
   1        -0.015991727850507        -0.147388938036093        -0.100598779627332
   1        -0.256794394151701         0.036348965178880         0.168664690904406
   1         0.104519878462093         0.028129071186482         0.123751987236800
   1        -0.909470501323700         0.131829204969512        -0.982706137593420
   6         1.082404550771756        -0.053483711836004         0.786181606103394
 Velocity (bohr/fs)
   1         0.048008486903724        -0.008432233424684         0.074093280551779
   1         0.048685662203158        -0.007576069425124         0.065116814277911
   1         0.023625011578218         0.006682794856961         0.016131025325549
   1        -0.020984563242865         0.021757817284760        -0.028342000423657
   6         0.011024238944980         0.018034963639661         0.008286543480619
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1710000000E+03, Etot,Ep,Ek (eV) =   -0.2193407282E+03  -0.2196462903E+03   0.3055620687E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1710000000E+03   0.47279E+03   0.30000E+03   0.43668E+03   0.10000E+03   0.74684E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.731568177438871         0.631057387075498         0.536141889791493     1  1  1
   1         0.598146714176693         0.664157816604652         0.655176635626983     1  1  1
   1         0.650309961270394         0.497830110309910         0.619425005060958     1  1  1
   1         0.556193070882366         0.594109123379391         0.489149755089406     1  1  1
   6         0.634915683284356         0.597542281494790         0.574725280381707     1  1  1
 Force (eV/Angstrom)
   1         0.068711735656957        -0.198023298024361         0.060054863049802
   1        -0.178299596043522         0.084324800529936         0.383005258926211
   1         0.219290331833146        -0.112903684712775         0.261640101871238
   1        -1.254458022122381         0.045179183774525        -1.328553746343966
   6         1.154971242260646         0.178019047229016         0.631694191409919
 Velocity (bohr/fs)
   1         0.047531677186053        -0.005308259859265         0.074459967398404
   1         0.052620734507905        -0.008667465776375         0.060127406954758
   1         0.020696410817828         0.007449512488899         0.012645466410710
   1        -0.001413584571693         0.020156919952342        -0.007438529074225
   6         0.009326034587930         0.017940439309046         0.007210352853818
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1720000000E+03, Etot,Ep,Ek (eV) =   -0.2193405671E+03  -0.2196263912E+03   0.2858240817E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1720000000E+03   0.44225E+03   0.30000E+03   0.43674E+03   0.10000E+03   0.75126E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.734050560183461         0.630871259590307         0.540053399447174     1  1  1
   1         0.601016617335285         0.663658796398099         0.658175135474129     1  1  1
   1         0.651300216278584         0.498278356997328         0.619968953928791     1  1  1
   1         0.556718648150428         0.595154158985706         0.489391968080907     1  1  1
   6         0.635362805893831         0.598484498450867         0.575081463569894     1  1  1
 Force (eV/Angstrom)
   1         0.193163993812474        -0.212420317753458         0.185708934294595
   1        -0.071949723942959         0.090661435352141         0.521052017048132
   1         0.305893293685808        -0.197052095947890         0.356044559410602
   1        -1.316218426855429        -0.031901857784483        -1.368686058212778
   6         0.890581363175367         0.353148702811634         0.302536417219440
 Velocity (bohr/fs)
   1         0.045163223579378        -0.001596130201066         0.072237233151936
   1         0.054884036669167        -0.010250074376008         0.051950942032786
   1         0.015946550819166         0.010252811168403         0.007059009556671
   1         0.021836099236396         0.020036837305921         0.016955817649367
   6         0.007773427127911         0.017537274409232         0.006501256735497
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1730000000E+03, Etot,Ep,Ek (eV) =   -0.2193419335E+03  -0.2196314669E+03   0.2895334184E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1730000000E+03   0.44799E+03   0.30000E+03   0.43685E+03   0.10000E+03   0.75574E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.736348047174591         0.630888459929965         0.543787149300665     1  1  1
   1         0.603955390463673         0.663072995451160         0.660674886546301     1  1  1
   1         0.651997671526852         0.498915221113034         0.620172098458416     1  1  1
   1         0.558504104099532         0.596229730914630         0.490944281547070     1  1  1
   6         0.635738387381335         0.599398346685717         0.575413343762735     1  1  1
 Force (eV/Angstrom)
   1         0.341448614797308        -0.200855693784599         0.296113446434725
   1         0.065240743777360         0.048711056833119         0.576365812558876
   1         0.356132119695020        -0.199521034380749         0.394739648494731
   1        -1.085410107217737        -0.098313274310218        -1.093482548515165
   6         0.323268169802963         0.456030334493365        -0.177075732450245
 Velocity (bohr/fs)
   1         0.040328086075030         0.002141616179871         0.067879540448884
   1         0.054944713954162        -0.011510585544631         0.042025687707658
   1         0.009959067820228         0.013839493533891         0.000268775239611
   1         0.043556881742452         0.021214527578625         0.039224136018017
   6         0.006852095730598         0.016923094452935         0.006406030049762
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1740000000E+03, Etot,Ep,Ek (eV) =   -0.2193443832E+03  -0.2196408007E+03   0.2964175888E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1740000000E+03   0.45864E+03   0.30000E+03   0.43707E+03   0.10000E+03   0.76033E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.738318701003629         0.631097918485585         0.547237460622435     1  1  1
   1         0.606831715429550         0.662440568487762         0.662622942713654     1  1  1
   1         0.652354238624580         0.499743065914398         0.619997399875110     1  1  1
   1         0.561328509987619         0.597399407891653         0.493543271858698     1  1  1
   6         0.636088000475023         0.600275561634569         0.575759448592534     1  1  1
 Force (eV/Angstrom)
   1         0.469510702371055        -0.176429777152074         0.397705843826453
   1         0.220939890908414        -0.037831451795960         0.540567644735085
   1         0.366392357542505        -0.112609168337485         0.374122098728369
   1        -0.537301706773454        -0.155946317367505        -0.472225520601890
   6        -0.518356762806868         0.490441402048529        -0.839386451253374
 Velocity (bohr/fs)
   1         0.032993616693290         0.005553857307358         0.061604507616596
   1         0.052356442189705        -0.011608982749449         0.031923930356169
   1         0.003424419850019         0.016662458097572        -0.006684955760718
   1         0.058232994172683         0.023514099395230         0.053384695802668
   6         0.007000171123065         0.016204707120853         0.007177541261477
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1750000000E+03, Etot,Ep,Ek (eV) =   -0.2193450246E+03  -0.2196196804E+03   0.2746558360E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1750000000E+03   0.42497E+03   0.30000E+03   0.43694E+03   0.10000E+03   0.76458E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.739839941184925         0.631476254873638         0.550307089601715     1  1  1
   1         0.609496557671383         0.661844353629147         0.664053569830201     1  1  1
   1         0.652360096515732         0.500678699732830         0.619464593209834     1  1  1
   1         0.564667218784585         0.598718356020508         0.496594274430534     1  1  1
   6         0.636479253587158         0.601113379028504         0.576172982015578     1  1  1
 Force (eV/Angstrom)
   1         0.533869280378098        -0.152351077004495         0.491723188723110
   1         0.378588776768379        -0.153418342248155         0.426494918343681
   1         0.342018657558087         0.046404758648807         0.304531131742715
   1         0.288000688657575        -0.210260715524350         0.456826303324959
   6        -1.543947098423172         0.473610155419508        -1.676628500900676
 Velocity (bohr/fs)
   1         0.023918858433626         0.008527413510564         0.053560343293725
   1         0.046934191574342        -0.009879283455064         0.023177633706055
   1        -0.002982583300380         0.017261223295182        -0.012822823881019
   1         0.060487719712544         0.026826145034587         0.053523969235046
   6         0.008565493056739         0.015472976420802         0.009087237239890
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1760000000E+03, Etot,Ep,Ek (eV) =   -0.2193413189E+03  -0.2195644071E+03   0.2230881773E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1760000000E+03   0.34518E+03   0.30000E+03   0.43603E+03   0.10000E+03   0.76803E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.740850163961293         0.632000421064736         0.552906043235775     1  1  1
   1         0.611799016346022         0.661394990155328         0.665075957824554     1  1  1
   1         0.652038575602283         0.501569915113617         0.618640290640256     1  1  1
   1         0.567730254547074         0.600238564812140         0.499208004807456     1  1  1
   6         0.636994533219779         0.601913150935193         0.576721200363594     1  1  1
 Force (eV/Angstrom)
   1         0.497502147946982        -0.140640175010008         0.576127847967000
   1         0.522109811607379        -0.281170200314398         0.253529952956150
   1         0.291358192771237         0.249245894959989         0.202074158401351
   1         1.130629738132374        -0.269884501417504         1.409987275684488
   6        -2.446903926432686         0.447665133709499        -2.438830640444861
 Velocity (bohr/fs)
   1         0.014590940248205         0.011177281785734         0.043902496633536
   1         0.038788103257994        -0.005948782514265         0.017027360206780
   1        -0.008710963278877         0.014587302889216        -0.017404657902192
   1         0.047657357931108         0.031168669151266         0.036640154292922
   6         0.011594613430641         0.014773713599190         0.012210937186435
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1770000000E+03, Etot,Ep,Ek (eV) =   -0.2193381946E+03  -0.2195320287E+03   0.1938341646E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1770000000E+03   0.29991E+03   0.30000E+03   0.43467E+03   0.10000E+03   0.77103E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.741384179797245         0.632659207433288         0.554953529743712     1  1  1
   1         0.613601713729232         0.661214761601590         0.665855668026060     1  1  1
   1         0.651438167865699         0.502222553383653         0.617622563545565     1  1  1
   1         0.569711056332162         0.602017105900860         0.500472101359984     1  1  1
   6         0.637706374625963         0.602676961539236         0.577465331951575     1  1  1
 Force (eV/Angstrom)
   1         0.348469473405121        -0.146096848357149         0.646838485984068
   1         0.636906455786938        -0.395370321828742         0.060110697286211
   1         0.231304058266943         0.440629960057949         0.095554314881951
   1         1.496649475600576        -0.339298655920681         1.829765654285697
   6        -2.719750289959705         0.443397883248185        -2.625010275407667
 Velocity (bohr/fs)
   1         0.006939812968117         0.013770585634614         0.032841757899338
   1         0.028305741015922         0.000169977872497         0.014190734870131
   1        -0.013438019490052         0.008347935230800        -0.020096466083215
   1         0.023895748017443         0.036678236796373         0.007339216297365
   6         0.015516187414313         0.014097382380037         0.016054474214722
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1780000000E+03, Etot,Ep,Ek (eV) =   -0.2193413407E+03  -0.2195667603E+03   0.2254195747E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1780000000E+03   0.34878E+03   0.30000E+03   0.43381E+03   0.10000E+03   0.77452E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.741584642135100         0.633457837083819         0.556381865203509     1  1  1
   1         0.614794766961372         0.661412979838617         0.666577840523741     1  1  1
   1         0.650616356868148         0.502453422529675         0.616513372267008     1  1  1
   1         0.570259271603623         0.604120422220179         0.499984754009205     1  1  1
   6         0.638636695775006         0.603405153632316         0.578420332740338     1  1  1
 Force (eV/Angstrom)
   1         0.111295329524593        -0.165284175241192         0.691486256055405
   1         0.703087863919979        -0.460619898939197        -0.098072607620116
   1         0.175726108777417         0.549705810323277         0.015841098961329
   1         1.106393414749855        -0.390165811791853         1.378595148946308
   6        -2.106818807320836         0.465295698704631        -1.982338419019227
 Velocity (bohr/fs)
   1         0.002781613168817         0.016586774480698         0.020737695913111
   1         0.016186579053626         0.007911715259785         0.014534069564143
   1        -0.017119277272570        -0.000608848706113        -0.021103947266060
   1         0.000353335994488         0.043275651352490        -0.021677805369081
   6         0.019179631300733         0.013407669277347         0.019551526275308
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1790000000E+03, Etot,Ep,Ek (eV) =   -0.2193450770E+03  -0.2196251300E+03   0.2800529953E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1790000000E+03   0.43332E+03   0.30000E+03   0.43380E+03   0.10000E+03   0.77885E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.741678573056812         0.634414676044029         0.557148312959516     1  1  1
   1         0.615314827480010         0.662052101484148         0.667393887704387     1  1  1
   1         0.649626341586542         0.502158115611649         0.615389017955889     1  1  1
   1         0.569748451803361         0.606597203595387         0.498177821244252     1  1  1
   6         0.639736259384643         0.604095968145190         0.579534576379317     1  1  1
 Force (eV/Angstrom)
   1        -0.142212784126025        -0.182622619994387         0.694354391981448
   1         0.700329160034688        -0.439376608720421        -0.156324686745382
   1         0.131037296826739         0.510268785547137        -0.014540268733891
   1         0.286920372467918        -0.378685603475987         0.406100050301811
   6        -0.981329942493361         0.487910514232490        -0.922605654574700
 Velocity (bohr/fs)
   1         0.003061236473383         0.019733309310909         0.008203891089845
   1         0.003493810163628         0.016051453825403         0.016834886789891
   1        -0.019893703508523        -0.010195459346434        -0.021115712220567
   1        -0.012248057312377         0.050229288908662        -0.037818926159616
   6         0.021523586070641         0.012684170368930         0.021756425737494
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1800000000E+03, Etot,Ep,Ek (eV) =   -0.2193447177E+03  -0.2196519126E+03   0.3071949064E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1800000000E+03   0.47531E+03   0.30000E+03   0.43422E+03   0.10000E+03   0.78360E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.741908629450737         0.635546320599506         0.557250127644222     1  1  1
   1         0.615164535904772         0.663111792551122         0.668359568210425     1  1  1
   1         0.648510897961641         0.501374381581986         0.614278581528170     1  1  1
   1         0.568962993042685         0.609436461219904         0.495982171238069     1  1  1
   6         0.640914654023102         0.604747588411415         0.580722933677522     1  1  1
 Force (eV/Angstrom)
   1        -0.309425851094300        -0.172434068227098         0.639932087123204
   1         0.617246316350891        -0.315862493009338        -0.082339541836682
   1         0.090836497822914         0.305036816007251         0.001763042601892
   1        -0.483722174460463        -0.302795553503614        -0.536848416412892
   6         0.085162589510372         0.481004413597659        -0.017897869728846
 Velocity (bohr/fs)
   1         0.007145941675613         0.022944509125020        -0.003863648082938
   1        -0.008422591541238         0.022881979044438         0.018993411194252
   1        -0.021900372054056        -0.017569237345856        -0.021000152571810
   1        -0.010468144608463         0.056392733330945        -0.036636413217657
   6         0.022203791563264         0.011948748292238         0.022470283100110
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1810000000E+03, Etot,Ep,Ek (eV) =   -0.2193431772E+03  -0.2196481569E+03   0.3049797395E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1810000000E+03   0.47189E+03   0.30000E+03   0.43459E+03   0.10000E+03   0.78832E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.742434866953514         0.636843018311824         0.556739402056408     1  1  1
   1         0.614423418780329         0.664473825853217         0.669404063775764     1  1  1
   1         0.647308506027301         0.500298667609193         0.613166457523570     1  1  1
   1         0.568640551090402         0.612565553460613         0.494300390253158     1  1  1
   6         0.642086207481793         0.605360569203647         0.581912728726093     1  1  1
 Force (eV/Angstrom)
   1        -0.335226389410899        -0.119816112554925         0.515733285355380
   1         0.462477128992494        -0.122696860726154         0.079056859699315
   1         0.043044911920596         0.003954974650726         0.034465792814301
   1        -0.970669417931857        -0.189986092072397        -1.163961292272478
   6         0.804705821026849         0.421886092530504         0.533678809816881
 Velocity (bohr/fs)
   1         0.012976298414549         0.025587675011859        -0.014315704197884
   1        -0.018187814509845         0.026848392752194         0.019023100392115
   1        -0.023111220834950        -0.020363817517526        -0.021327813008617
   1         0.002685647915568         0.060849543697192        -0.021253968662883
   6         0.021528367069675         0.011263439817809         0.022078797037523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1820000000E+03, Etot,Ep,Ek (eV) =   -0.2193420218E+03  -0.2196401787E+03   0.2981569055E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1820000000E+03   0.46133E+03   0.30000E+03   0.43486E+03   0.10000E+03   0.79294E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.743281981730704         0.638254403497567         0.555735018760979     1  1  1
   1         0.613239620514671         0.665953304068638         0.670372886451184     1  1  1
   1         0.646064911686318         0.499219167951483         0.612021343008652     1  1  1
   1         0.569247229777246         0.615876499580748         0.493732748067530     1  1  1
   6         0.643193118270344         0.605939659544482         0.583059652923775     1  1  1
 Force (eV/Angstrom)
   1        -0.195541143843493        -0.016745425631498         0.317062046471051
   1         0.254665284051119         0.099160790004127         0.270621111748456
   1        -0.017881756689169        -0.315640279126806         0.058868576373689
   1        -1.165744470484359        -0.067090287437005        -1.451469584736470
   6         1.130508658230108         0.293357749819479         0.799368145463759
 Velocity (bohr/fs)
   1         0.017776660330446         0.026822763381087        -0.021847662624436
   1        -0.024673786073969         0.027061257425455         0.015860546709388
   1        -0.023338801168125        -0.017544876697658        -0.022171946689038
   1         0.022007779025704         0.063174591075480         0.002400482653443
   6         0.020059508029215         0.010720558191390         0.021066992871830
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1830000000E+03, Etot,Ep,Ek (eV) =   -0.2193419494E+03  -0.2196462837E+03   0.3043343130E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1830000000E+03   0.47089E+03   0.30000E+03   0.43522E+03   0.10000E+03   0.79765E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.744316267659253         0.639681817333517         0.554427145022957     1  1  1
   1         0.611812057722070         0.667337865997542         0.671082671749239     1  1  1
   1         0.644838433686795         0.498441797826710         0.610819879742764     1  1  1
   1         0.570969754113974         0.619251664238721         0.494554446396120     1  1  1
   6         0.644209214383055         0.606495184219756         0.584142363231117     1  1  1
 Force (eV/Angstrom)
   1         0.033619739194155         0.113774933419543         0.066741561440935
   1         0.030201271497107         0.291615829164202         0.411354549443170
   1        -0.088317036368068        -0.561354354545784         0.055104446633931
   1        -1.098693561702594         0.041719352071745        -1.423135574413228
   6         1.131241230698023         0.108001738124311         0.885391493471392
 Velocity (bohr/fs)
   1         0.019241108126416         0.025945210168576        -0.025318855015025
   1        -0.027250173058270         0.023526999802769         0.009692629897522
   1        -0.022378319206125        -0.009613171429036        -0.023202740256480
   1         0.042487784695920         0.063404050611468         0.028398955176077
   6         0.018342803339776         0.010415919858709         0.019788233099630
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1840000000E+03, Etot,Ep,Ek (eV) =   -0.2193431110E+03  -0.2196659861E+03   0.3228751016E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1840000000E+03   0.49957E+03   0.30000E+03   0.43587E+03   0.10000E+03   0.80264E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.745318372916411         0.641000326287018         0.553055386546138     1  1  1
   1         0.610355586400821         0.668443294494850         0.671398710221829     1  1  1
   1         0.643696492378921         0.498201753702980         0.609565670734887     1  1  1
   1         0.573743943255832         0.622586895310299         0.496738364044734     1  1  1
   6         0.645134436971786         0.607042033027961         0.585153949322925     1  1  1
 Force (eV/Angstrom)
   1         0.249176684109708         0.238211867590049        -0.196677403508996
   1        -0.177274907671705         0.412506152143367         0.443748523250417
   1        -0.156874824243569        -0.672838063982592         0.019749283867962
   1        -0.790186625980293         0.111800828151086        -1.090827746006405
   6         0.880943226741298        -0.093871372662641         0.819371245359787
 Velocity (bohr/fs)
   1         0.016683443809505         0.022761774994792        -0.024143690694123
   1        -0.025920011287455         0.017158787484865         0.001958916045140
   1        -0.020160757663596         0.001549098136446        -0.023879731546736
   1         0.059571174218726         0.062015585077518         0.051135714727491
   6         0.016815522842930         0.010405194683140         0.018494290651591
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1850000000E+03, Etot,Ep,Ek (eV) =   -0.2193450908E+03  -0.2196803119E+03   0.3352210561E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1850000000E+03   0.51868E+03   0.30000E+03   0.43669E+03   0.10000E+03   0.80783E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746081967311150         0.642090819853845         0.551871886843598     1  1  1
   1         0.609068801867344         0.669153873857486         0.671289994494980     1  1  1
   1         0.642704710985712         0.498605747312889         0.608292557796474     1  1  1
   1         0.577274495675855         0.625815111104599         0.499966417373142     1  1  1
   6         0.645988892677851         0.607596422599536         0.586099714659182     1  1  1
 Force (eV/Angstrom)
   1         0.369052881713244         0.325506846022193        -0.433367318170158
   1        -0.338458907918847         0.440690276457213         0.345781852585973
   1        -0.211984891988440        -0.626056340613611        -0.041051936584396
   1        -0.249685843476324         0.113775496277731        -0.454544689219545
   6         0.434811624042900        -0.258031460854918         0.581095044915157
 Velocity (bohr/fs)
   1         0.011092058735778         0.017663396374099        -0.018445447117099
   1        -0.021255617156335         0.009442317682124        -0.005181745939910
   1        -0.016824720654604         0.013296544696267        -0.023687066328160
   1         0.068975977427320         0.059975430152675         0.065112355194644
   6         0.015816843663791         0.010672294616463         0.017431314121920
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1860000000E+03, Etot,Ep,Ek (eV) =   -0.2193454882E+03  -0.2196626089E+03   0.3171207846E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1860000000E+03   0.49067E+03   0.30000E+03   0.43723E+03   0.10000E+03   0.81273E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746492305856889         0.642869739651859         0.551103204495140     1  1  1
   1         0.608105988761250         0.669442626361508         0.670850297849253     1  1  1
   1         0.641915840629661         0.499608999389764         0.607058739597189     1  1  1
   1         0.581044046323477         0.628934421477685         0.503629558945145     1  1  1
   6         0.646808419614108         0.608171540047279         0.586998800159994     1  1  1
 Force (eV/Angstrom)
   1         0.352347737808475         0.359039503405301        -0.611490269340139
   1        -0.437860062292036         0.375358371710042         0.123072013641687
   1        -0.242109747279924        -0.428895758884793        -0.113108333824155
   1         0.462946291096939         0.031050427379065         0.421519519637966
   6        -0.135026660564405        -0.338209167228545         0.181064521034252
 Velocity (bohr/fs)
   1         0.004567575147224         0.011472229771822        -0.008995557558358
   1        -0.014234441621467         0.002061819428658        -0.009422148946024
   1        -0.012717802887439         0.022837730929864        -0.022292811697557
   1         0.067047209620729         0.058665597118816         0.065411041071969
   6         0.015589302035450         0.011124850881537         0.016852822703672
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1870000000E+03, Etot,Ep,Ek (eV) =   -0.2193428412E+03  -0.2196104359E+03   0.2675947818E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1870000000E+03   0.41404E+03   0.30000E+03   0.43700E+03   0.10000E+03   0.81687E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746565378646336         0.643304988364009         0.550919838032167     1  1  1
   1         0.607562293444806         0.669372087428319         0.670292797195425     1  1  1
   1         0.641358716694147         0.501022788663189         0.605933188214053     1  1  1
   1         0.584370466749915         0.632024010513724         0.506889223825439     1  1  1
   6         0.647638793351333         0.608773826111259         0.587883340601231     1  1  1
 Force (eV/Angstrom)
   1         0.190261603968274         0.331012500366660        -0.707665912947270
   1        -0.466327440645827         0.231499209891069        -0.192247690314027
   1        -0.240199880624626        -0.118784611388791        -0.179508002332432
   1         1.136907562581642        -0.102207616524847         1.276533998779300
   6        -0.623631866140347        -0.341733397344178        -0.193579059920867
 Velocity (bohr/fs)
   1        -0.000339886323722         0.005231268990773         0.002935140349527
   1        -0.006056798902217        -0.003426715269817        -0.008796511048076
   1        -0.008355703428817         0.027791055741246        -0.019646334232286
   1         0.052577828905015         0.059309156190192         0.050053524023056
   6         0.016165136108374         0.011640938268063         0.016862321440778
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1880000000E+03, Etot,Ep,Ek (eV) =   -0.2193401994E+03  -0.2195638518E+03   0.2236523187E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1880000000E+03   0.34605E+03   0.30000E+03   0.43609E+03   0.10000E+03   0.82034E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746456333837542         0.643423393318420         0.551413846371758     1  1  1
   1         0.607464964771517         0.669079958435859         0.669919315213243     1  1  1
   1         0.641031511062931         0.502550278061510         0.604979461127402     1  1  1
   1         0.586608644092085         0.635211432245668         0.508926995790490     1  1  1
   6         0.648519263941294         0.609403563895734         0.588783431405085     1  1  1
 Force (eV/Angstrom)
   1        -0.088144272094333         0.248258799237915        -0.715087291301413
   1        -0.436435232820489         0.051553994472673        -0.529794037626349
   1        -0.208415143719003         0.224322985210136        -0.224071223220259
   1         1.436094334960232        -0.158555565393079         1.673873153818636
   6        -0.707619627154053        -0.363623853587401        -0.198741032475722
 Velocity (bohr/fs)
   1        -0.001263454779152        -0.000007770157954         0.015802789309738
   1         0.002107957389919        -0.005986701963179        -0.002266229153778
   1        -0.004298344334990         0.026836546735672        -0.015996287417043
   1         0.029307113300471         0.061667547706477         0.023369483940803
   6         0.017175577489425         0.012176315811943         0.017160098726266
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1890000000E+03, Etot,Ep,Ek (eV) =   -0.2193415214E+03  -0.2195593156E+03   0.2177942612E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1890000000E+03   0.33699E+03   0.30000E+03   0.43510E+03   0.10000E+03   0.82371E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746431660351168         0.643304166005906         0.552592333225714     1  1  1
   1         0.607785390047167         0.668738482179121         0.670052949830958     1  1  1
   1         0.640903799521009         0.503863046452308         0.604240214062768     1  1  1
   1         0.587472198043742         0.638550622690558         0.509362543490758     1  1  1
   6         0.649456578188834         0.610062511878779         0.589699487236989     1  1  1
 Force (eV/Angstrom)
   1        -0.427683532047090         0.128239703296127        -0.641939683854830
   1        -0.378708912522479        -0.105398682105877        -0.798064947145882
   1        -0.158577201753385         0.494298809931097        -0.236212928366186
   1         1.187456651722577        -0.027185915778650         1.377089497240007
   6        -0.228388816774572        -0.485733194785749         0.305559768241735
 Velocity (bohr/fs)
   1         0.003401789402191        -0.003412893794426         0.028075997828055
   1         0.009480275148840        -0.005499720428527         0.009743178545103
   1        -0.000979196180186         0.020337195360170        -0.011833390530305
   1         0.005579222177093         0.063347428777860        -0.004223999080216
   6         0.017886023013448         0.012820991527453         0.017079021580863
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1900000000E+03, Etot,Ep,Ek (eV) =   -0.2193435076E+03  -0.2195797928E+03   0.2362851459E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1900000000E+03   0.36560E+03   0.30000E+03   0.43441E+03   0.10000E+03   0.82736E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.746816363722970         0.643062188194730         0.554385282015243     1  1  1
   1         0.608468313883446         0.668497893092693         0.670950488822354     1  1  1
   1         0.640927877402265         0.504702674124219         0.603727069008683     1  1  1
   1         0.587199123537962         0.641915835378425         0.508479946980262     1  1  1
   6         0.650412239094941         0.610760479202638         0.590590997205311     1  1  1
 Force (eV/Angstrom)
   1        -0.729645528605957         0.006295181272180        -0.523462997694739
   1        -0.337752688886349        -0.175585850851178        -0.904217035928701
   1        -0.110203693312807         0.582113873220283        -0.213435011466505
   1         0.582642044614538         0.247928878918622         0.625886907475382
   6         0.589124963990667        -0.654933118961559         1.020439387492104
 Velocity (bohr/fs)
   1         0.013868892227517        -0.004629652725179         0.038616120007142
   1         0.015960089323827        -0.002958443190463         0.025138938627796
   1         0.001451709049614         0.010601915550749        -0.007766689553515
   1        -0.010429885081548         0.061350987686292        -0.022339296360515
   6         0.017612218452383         0.013686775679574         0.016072566808837
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1910000000E+03, Etot,Ep,Ek (eV) =   -0.2193435211E+03  -0.2195946891E+03   0.2511680057E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1910000000E+03   0.38862E+03   0.30000E+03   0.43395E+03   0.10000E+03   0.83125E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.747899480691977         0.642814184662810         0.556679287360169     1  1  1
   1         0.609474533157253         0.668425374036030         0.672713540515410     1  1  1
   1         0.641057441790125         0.504985104872089         0.603418223039954     1  1  1
   1         0.586368346544729         0.645043731597695         0.506998254183480     1  1  1
   6         0.651320575115702         0.611511057834215         0.591400534451430     1  1  1
 Force (eV/Angstrom)
   1        -0.877552376116204        -0.074096423396657        -0.411866324252647
   1        -0.343098291452128        -0.129533842761929        -0.808549671993100
   1        -0.080059218301059         0.448806190919696        -0.165819643695079
   1        -0.058982140325448         0.524975097208932        -0.165684671499680
   6         1.356494416958330        -0.762697092650905         1.555756287756572
 Velocity (bohr/fs)
   1         0.028404693929311        -0.004016445473129         0.047075415225083
   1         0.022117834309429        -0.000198882996512         0.040629524544214
   1         0.003172482792722         0.001278079588351        -0.004336638751611
   1        -0.015165964257338         0.054360698003541        -0.026501452386982
   6         0.016135461923516         0.014762779902711         0.014117192689770
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1920000000E+03, Etot,Ep,Ek (eV) =   -0.2193426949E+03  -0.2196005554E+03   0.2578604925E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1920000000E+03   0.39898E+03   0.30000E+03   0.43360E+03   0.10000E+03   0.83524E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.749822587063659         0.642637105912275         0.559367529399231     1  1  1
   1         0.610809164656631         0.668476844222824         0.675250532516185     1  1  1
   1         0.641263638521295         0.504837940242534         0.603268098929031     1  1  1
   1         0.585594027005398         0.647669123886343         0.505675154049693     1  1  1
   6         0.652119942841653         0.612322904540769         0.592085096535324     1  1  1
 Force (eV/Angstrom)
   1        -0.781290909321563        -0.081138425176667        -0.347569420416471
   1        -0.388220954007451         0.010217155110941        -0.542933721531110
   1        -0.073662296576516         0.151146963243732        -0.111028146968950
   1        -0.553466786738828         0.709474102568142        -0.759987862134133
   6         1.795156185697538        -0.780529556607937         1.761797132537964
 Velocity (bohr/fs)
   1         0.043407586218201        -0.002612472154448         0.053943895676264
   1         0.028732023826148         0.000880239684219         0.052852595862200
   1         0.004562769235353        -0.004148010163050        -0.001832774992923
   1        -0.009626860373412         0.043196106059900        -0.018129494988230
   6         0.013743308221845         0.015934113850209         0.011599116070439
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1930000000E+03, Etot,Ep,Ek (eV) =   -0.2193421399E+03  -0.2196094116E+03   0.2672716987E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1930000000E+03   0.41354E+03   0.30000E+03   0.43340E+03   0.10000E+03   0.83937E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.752493541771349         0.642537692517282         0.562388463409497     1  1  1
   1         0.612515399602298         0.668518534592193         0.678307218366415     1  1  1
   1         0.641540344489504         0.504546098382507         0.603224250488245     1  1  1
   1         0.585349483520747         0.649615410581011         0.505079511065734     1  1  1
   6         0.652775104217745         0.613197451818566         0.592628132029109     1  1  1
 Force (eV/Angstrom)
   1        -0.451264585007677        -0.020853304836803        -0.325915581949933
   1        -0.434477407653217         0.182065067947386        -0.195347731215113
   1        -0.081912125831400        -0.189968652121428        -0.063860022522527
   1        -0.844679220874191         0.769103845284614        -1.088095955209617
   6         1.814275661481479        -0.736181423661162         1.671075624122468
 Velocity (bohr/fs)
   1         0.054555051131755        -0.001690039665989         0.060035021364499
   1         0.036172663345622        -0.000858797093358         0.059529752897871
   1         0.005969813723993        -0.003796899469341        -0.000251053324267
   1         0.003018236448271         0.029823567564494        -0.001415075551597
   6         0.011003691163125         0.017085321976756         0.008993510212578
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1940000000E+03, Etot,Ep,Ek (eV) =   -0.2193421803E+03  -0.2196302069E+03   0.2880265137E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1940000000E+03   0.44565E+03   0.30000E+03   0.43352E+03   0.10000E+03   0.84383E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.755596445020831         0.642458239817001         0.565721362428867     1  1  1
   1         0.614637514474979         0.668385953052745         0.681550890234259     1  1  1
   1         0.641895456396232         0.504436093708458         0.603241528589458     1  1  1
   1         0.585913463394366         0.650825514345544         0.505525388903036     1  1  1
   6         0.653284523361008         0.614131137146180         0.593036928665009     1  1  1
 Force (eV/Angstrom)
   1         0.016007574452252         0.072112216653720        -0.308340856434065
   1        -0.444692753018794         0.328781388277704         0.149596806690623
   1        -0.093678793487493        -0.472035629387378        -0.031800569238127
   1        -0.931706974486594         0.706670472972301        -1.153737069893508
   6         1.460812168212602        -0.634227036059168         1.342953388704032
 Velocity (bohr/fs)
   1         0.058491597823460        -0.002153634955300         0.065771356503656
   1         0.044124044491724        -0.005478989022388         0.059943532908788
   1         0.007557891194948         0.002190392408951         0.000614119152889
   1         0.019084209036776         0.016476385625197         0.018860486160926
   6         0.008517846612813         0.018125484127649         0.006705813519962
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1950000000E+03, Etot,Ep,Ek (eV) =   -0.2193433004E+03  -0.2196624646E+03   0.3191642130E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1950000000E+03   0.49383E+03   0.30000E+03   0.43412E+03   0.10000E+03   0.84877E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.758684025888119         0.642309761609592         0.569349404004814     1  1  1
   1         0.617185287359820         0.667938663366561         0.684651368674891     1  1  1
   1         0.642340237245722         0.504777919531555         0.603289246060315     1  1  1
   1         0.587369269221932         0.651359196138424         0.507075618957438     1  1  1
   6         0.653676594280041         0.615115770445108         0.593337844767862     1  1  1
 Force (eV/Angstrom)
   1         0.471063985905020         0.151741963305314        -0.251373165291018
   1        -0.392444300875969         0.406576414488118         0.417034480402477
   1        -0.097693290033075        -0.615196004185167        -0.016499894854903
   1        -0.798928945228530         0.514719136298779        -0.938281747027468
   6         0.824259766686274        -0.461077278038679         0.785201842709502
 Velocity (bohr/fs)
   1         0.054086430547461        -0.004178214479976         0.070833515933807
   1         0.051695270273493        -0.012129704014901         0.054818812422893
   1         0.009288696498477         0.012023520851376         0.001050957681672
   1         0.034736407482947         0.005429907087095         0.037781099851275
   6         0.006783440113867         0.018956837789511         0.005090509332922
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1960000000E+03, Etot,Ep,Ek (eV) =   -0.2193450211E+03  -0.2196911150E+03   0.3460938921E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1960000000E+03   0.53550E+03   0.30000E+03   0.43514E+03   0.10000E+03   0.85412E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.761320706311272         0.642016036640182         0.573218058905627     1  1  1
   1         0.620108706260611         0.667102200465373         0.687352663484297     1  1  1
   1         0.642878529696997         0.505708608353771         0.603352757160362     1  1  1
   1         0.589589806438470         0.651400190962854         0.509523968310105     1  1  1
   6         0.654002451744649         0.616137442455095         0.593575684970946     1  1  1
 Force (eV/Angstrom)
   1         0.804738223988744         0.190541696437836        -0.136020328479198
   1        -0.271725296289080         0.400609726642198         0.570517591237947
   1        -0.087156862515751        -0.595733240121235        -0.014225406930391
   1        -0.428158637258528         0.185114379578664        -0.419376955507012
   6        -0.009610312545250        -0.187067074662951        -0.004020532727757
 Velocity (bohr/fs)
   1         0.042547834162262        -0.007273892609703         0.074337175930790
   1         0.057702145675948        -0.019430048079209         0.045887204783669
   1         0.010960516225283         0.022975393871136         0.001328843119841
   1         0.045834419568054        -0.000899519538696         0.050060021831433
   6         0.006165108022852         0.019448789819734         0.004497580103782
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1970000000E+03, Etot,Ep,Ek (eV) =   -0.2193460679E+03  -0.2196912680E+03   0.3452000845E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1970000000E+03   0.53412E+03   0.30000E+03   0.43613E+03   0.10000E+03   0.85946E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.763187094728526         0.641539925969209         0.577216911886442     1  1  1
   1         0.623292219459514         0.665882275637413         0.689507861281464     1  1  1
   1         0.643500248326442         0.507209530500109         0.603429884759430     1  1  1
   1         0.592220175281872         0.651263995090338         0.512373743501206     1  1  1
   6         0.654329081213444         0.617174141714651         0.593813848146679     1  1  1
 Force (eV/Angstrom)
   1         0.950556880418895         0.177624148532820         0.032857393660252
   1        -0.089802390920540         0.310224372018937         0.589897954135001
   1        -0.059017178640826        -0.416225153533053        -0.019239035292799
   1         0.154947734999217        -0.263917585330793         0.370853328142860
   6        -0.949208675811567         0.184809691195025        -0.978496092968662
 Velocity (bohr/fs)
   1         0.026672613387748        -0.010603654115827         0.075270201016934
   1         0.060971870428293        -0.025858966055429         0.035392187207015
   1         0.012282541888681         0.032127736900831         0.001631501861984
   1         0.048305390620431        -0.000186808447602         0.050498878691030
   6         0.006892867118450         0.019450503210240         0.005243326088801
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1980000000E+03, Etot,Ep,Ek (eV) =   -0.2193437837E+03  -0.2196538270E+03   0.3100433068E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1980000000E+03   0.47972E+03   0.30000E+03   0.43656E+03   0.10000E+03   0.86426E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.764143614142033         0.640893794218597         0.581184313909770     1  1  1
   1         0.626561691125126         0.664365405359769         0.691098411265440     1  1  1
   1         0.644178457948315         0.509108861593436         0.603525427881267     1  1  1
   1         0.594702228812239         0.651380420008207         0.514868539463641     1  1  1
   6         0.654731961383701         0.618195995062080         0.594130614705807     1  1  1
 Force (eV/Angstrom)
   1         0.878268285506997         0.115003736262976         0.235452226106095
   1         0.137068730475775         0.147912501880368         0.472985190771926
   1        -0.012090667704395        -0.111881445985133        -0.022863329240890
   1         0.770702536186685        -0.726584547142446         1.198180783153346
   6        -1.767918323264751         0.569474449520081        -1.889488519471041
 Velocity (bohr/fs)
   1         0.010132372835515        -0.013250236029174         0.072843558090043
   1         0.060544384717339        -0.030002442556807         0.025779271099326
   1         0.012925654694440         0.036904032828950         0.002012283606559
   1         0.039933634567466         0.008771480099522         0.036308237552099
   6         0.008955210388124         0.018877989366921         0.007420172723134
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.1990000000E+03, Etot,Ep,Ek (eV) =   -0.2193411951E+03  -0.2196131064E+03   0.2719113009E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.1990000000E+03   0.42072E+03   0.30000E+03   0.43640E+03   0.10000E+03   0.86847E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.764259458887440         0.640137581380682         0.584926342063516     1  1  1
   1         0.629699961184804         0.662706953864314         0.692236221836153     1  1  1
   1         0.644868240705899         0.511115285131089         0.603642855684629     1  1  1
   1         0.596446569152337         0.652192328564841         0.516216441875639     1  1  1
   6         0.655276859864274         0.619172102065900         0.594599165407543     1  1  1
 Force (eV/Angstrom)
   1         0.571516757231170         0.008986128724881         0.446217989927575
   1         0.387380171762737        -0.067372815436287         0.228940962917457
   1         0.051914099969207         0.256150106631769        -0.015124593102220
   1         1.071678184185564        -0.997073071100617         1.600585431313695
   6        -2.077299656045077         0.797253619797327        -2.267582752922961
 Velocity (bohr/fs)
   1        -0.002979757182544        -0.014371623809235         0.066678403781932
   1         0.055801169694929        -0.030730858707573         0.019430918261537
   1         0.012565484044151         0.035599239787109         0.002355853558101
   1         0.023270795018052         0.024360565467886         0.010995666783034
   6         0.011873792928710         0.017840620691777         0.010575456949116
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196027056E+03   0.2634164045E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2000000000E+03   0.40758E+03   0.30000E+03   0.43612E+03   0.10000E+03   0.87254E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.763828250223167         0.639372767058564         0.588241252254820     1  1  1
   1         0.632467432591383         0.661112991341295         0.693154891090720     1  1  1
   1         0.645508331507755         0.512876522875939         0.603774760684192     1  1  1
   1         0.597165103691784         0.653958631225135         0.516032270719182     1  1  1
   6         0.655988629508118         0.620084165040939         0.595249872867786     1  1  1
 Force (eV/Angstrom)
   1         0.080825702260885        -0.122093659378863         0.636405432312769
   1         0.624416766674713        -0.290912843678120        -0.073587815968351
   1         0.122350686242002         0.569323621275884         0.013402191959832
   1         0.818884725616773        -0.920204049323165         1.248190077047009
   6        -1.641644637332906         0.766001030265476        -1.831260625245420
 Velocity (bohr/fs)
   1        -0.008938048797375        -0.013436424260826         0.057260979972737
   1         0.046957008747380        -0.027671202984094         0.018144393695489
   1         0.011061654787383         0.028318474805640         0.002387023247884
   1         0.006212768264537         0.041974961478070        -0.014866303769593
   6         0.014793160205860         0.016763584426738         0.013776533187523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2010000000E+03, Etot,Ep,Ek (eV) =   -0.2193413180E+03  -0.2196002647E+03   0.2589467358E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2010000000E+03   0.40066E+03   0.30000E+03   0.43576E+03   0.10000E+03   0.87655E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.763316586040775         0.638720175873172         0.590966790534274     1  1  1
   1         0.634653445945536         0.659787924608633         0.694150270027486     1  1  1
   1         0.646035132292043         0.514102594952112         0.603894662254028     1  1  1
   1         0.597101952741311         0.656620258229877         0.514648198686059     1  1  1
   6         0.656837387155035         0.620940488984236         0.596052448932634     1  1  1
 Force (eV/Angstrom)
   1        -0.485167696681414        -0.253921617732180         0.778737472945962
   1         0.808024792672689        -0.473557223343967        -0.331289793679497
   1         0.184093608025321         0.718037412488386         0.065148148733197
   1         0.201141211698767        -0.578869870965664         0.380730511907493
   6        -0.706436215045159         0.593155713665168        -0.899610987366552
 Velocity (bohr/fs)
   1        -0.005281103356284        -0.010035671006437         0.044462159995369
   1         0.034001736472008        -0.020757191169779         0.021806183341958
   1         0.008290114654691         0.016675338232084         0.001676599116190
   1        -0.003012539155253         0.055532869423089        -0.029598569534403
   6         0.016575391490669         0.015731962509827         0.015849308840825
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2020000000E+03, Etot,Ep,Ek (eV) =   -0.2193397746E+03  -0.2195787952E+03   0.2390205749E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2020000000E+03   0.36983E+03   0.30000E+03   0.43510E+03   0.10000E+03   0.88025E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.763269322314499         0.638310637380486         0.592946924616162     1  1  1
   1         0.636066021404222         0.658916144836381         0.695462758145971     1  1  1
   1         0.646385719457576         0.514641364670465         0.603952204292935     1  1  1
   1         0.596846270278342         0.659835977013497         0.512899693025974     1  1  1
   6         0.657742893395078         0.621749164248802         0.596927291476473     1  1  1
 Force (eV/Angstrom)
   1        -0.907101161456147        -0.347277872791309         0.850247393600377
   1         0.893252698032023        -0.559340778986368        -0.411797079272176
   1         0.217883701636994         0.627744092219023         0.130872373376446
   1        -0.417976762410081        -0.173363909870801        -0.511533674622360
   6         0.213491916047062         0.459411031669422        -0.060241124044839
 Velocity (bohr/fs)
   1         0.007310839414429        -0.004598309153368         0.029729312891867
   1         0.018615061208214        -0.011415466360445         0.028526801506464
   1         0.004654555869613         0.004503835874537        -0.000096247544757
   1        -0.001051437440413         0.062336213951789        -0.028415561001599
   6         0.016949544173892         0.014933047352802         0.016577852093505
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2030000000E+03, Etot,Ep,Ek (eV) =   -0.2193381151E+03  -0.2195573102E+03   0.2191950855E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2030000000E+03   0.33915E+03   0.30000E+03   0.43414E+03   0.10000E+03   0.88364E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.764090331962572         0.638233511790856         0.594113205508525     1  1  1
   1         0.636623579178859         0.658579763679210         0.697169416677591     1  1  1
   1         0.646527749270440         0.514579260413193         0.603884475852574     1  1  1
   1         0.596990673394929         0.663217638994424         0.511640825223969     1  1  1
   6         0.658631249656649         0.622520934653228         0.597806973238582     1  1  1
 Force (eV/Angstrom)
   1        -0.983685951895780        -0.372388927480609         0.837519037678813
   1         0.857824721470798        -0.532567834009778        -0.263215864064726
   1         0.214962670146052         0.341506413672007         0.191822819101358
   1        -0.828777040565318         0.158850479684190        -1.132975150231446
   6         0.735471156658824         0.411795087778305         0.366858503541720
 Velocity (bohr/fs)
   1         0.024411475533503         0.001910493446102         0.014464834203873
   1         0.002777985973361        -0.001540038431899         0.034631746181703
   1         0.000739811450712        -0.004262248944016        -0.003014763873205
   1         0.010224439660821         0.062467476158257        -0.013542312284256
   6         0.016229265877431         0.014271787839517         0.016345124551073
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2040000000E+03, Etot,Ep,Ek (eV) =   -0.2193381572E+03  -0.2195612221E+03   0.2230649247E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2040000000E+03   0.34514E+03   0.30000E+03   0.43325E+03   0.10000E+03   0.88709E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.765852921620731         0.638512835299048         0.594477816739524     1  1  1
   1         0.636360030777955         0.658753154188038         0.699128024314984     1  1  1
   1         0.646464017729558         0.514190267668990         0.603633135425485     1  1  1
   1         0.597928378370418         0.666447249971701         0.511466436417853     1  1  1
   6         0.659460524924726         0.623259625224840         0.598657184960071     1  1  1
 Force (eV/Angstrom)
   1        -0.659444288623737        -0.325439380708255         0.741481388544579
   1         0.710495567884508        -0.416742230030069         0.065352807673123
   1         0.178909088869681        -0.038257928126439         0.232027738890802
   1        -0.996476413225631         0.371986481491359        -1.423489155006649
   6         0.759825749294842         0.414281349895325         0.387103477456841
 Velocity (bohr/fs)
   1         0.039272256073496         0.008221784594459         0.000184055828543
   1        -0.011406199224982         0.007045701260678         0.036421257071040
   1        -0.002822439201910        -0.007004885578440        -0.006848148451462
   1         0.026732376973250         0.057666486323117         0.009578834208951
   6         0.015094311379092         0.013644782483473         0.015772855232182
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2050000000E+03, Etot,Ep,Ek (eV) =   -0.2193391724E+03  -0.2195912523E+03   0.2520799498E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2050000000E+03   0.39004E+03   0.30000E+03   0.43282E+03   0.10000E+03   0.89099E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.768246728547710         0.639103667998542         0.594132685138516     1  1  1
   1         0.635416399040814         0.659325448587278         0.701024076522781     1  1  1
   1         0.646229035169610         0.513837895250901         0.603159699033414     1  1  1
   1         0.599819906331186         0.669320797070746         0.512654605377602     1  1  1
   6         0.660228762775163         0.623965036240189         0.599476300345795     1  1  1
 Force (eV/Angstrom)
   1        -0.098639418225246        -0.232755204535354         0.575061614943708
   1         0.489450760004887        -0.262559955686750         0.437142278498851
   1         0.125095218224137        -0.384967301542052         0.244490074250777
   1        -0.937597897735287         0.450801357554585        -1.394699529001421
   6         0.414848194660683         0.433593548486714         0.143690248050545
 Velocity (bohr/fs)
   1         0.046128508439021         0.013270201953813        -0.011723007996243
   1        -0.022258740672273         0.013189438654912         0.031876596511652
   1        -0.005571911629309        -0.003177156587764        -0.011157865642386
   1         0.044224510691233         0.050225037553255         0.035067065464493
   6         0.014202714886473         0.013001231743741         0.015369974223028
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2060000000E+03, Etot,Ep,Ek (eV) =   -0.2193403416E+03  -0.2196320358E+03   0.2916942699E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2060000000E+03   0.45133E+03   0.30000E+03   0.43301E+03   0.10000E+03   0.89551E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.770734952706356         0.639917292990038         0.593237107005101     1  1  1
   1         0.634004267117558         0.660149064259580         0.702501698000522     1  1  1
   1         0.645874311998738         0.513854011896795         0.602452237781951     1  1  1
   1         0.602608899012584         0.671762839027346         0.515177774795630     1  1  1
   6         0.660963675534239         0.624635616334725         0.600283872977554     1  1  1
 Force (eV/Angstrom)
   1         0.467579777155894        -0.127154149326502         0.361747569868385
   1         0.239938183992944        -0.114129828563993         0.726299242104069
   1         0.069715619546415        -0.616290898612124         0.231800539890409
   1        -0.671619366788077         0.379063947952563        -1.062183408007615
   6        -0.112013745750446         0.480354867202676        -0.250348030159532
 Velocity (bohr/fs)
   1         0.042791742082216         0.016525290193404        -0.020195687373711
   1        -0.028855472177636         0.016596292279392         0.021354211442937
   1        -0.007333817676395         0.005878411868973        -0.015465528002598
   1         0.058778575864843         0.042719578838675         0.057287579236914
   6         0.013972858649445         0.012307530137387         0.015450929202006
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2070000000E+03, Etot,Ep,Ek (eV) =   -0.2193415688E+03  -0.2196650803E+03   0.3235114874E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2070000000E+03   0.50056E+03   0.30000E+03   0.43368E+03   0.10000E+03   0.90051E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.772775611490665         0.640852629392553         0.591995265636120     1  1  1
   1         0.632362467384908         0.661081924518453         0.703284108932267     1  1  1
   1         0.645452857333298         0.514460039570099         0.601522898039424     1  1  1
   1         0.606040762895848         0.673842042584915         0.518717661654927     1  1  1
   6         0.661707586448203         0.625267609133857         0.601111556269271     1  1  1
 Force (eV/Angstrom)
   1         0.878932890857511        -0.029483542295533         0.122482616000060
   1        -0.000384009424739         0.001396630992096         0.850826944338108
   1         0.028837211132342        -0.684239641332953         0.202892771575247
   1        -0.218757909870472         0.142409644112309        -0.443621305528784
   6        -0.688561342343005         0.573663490463063        -0.732749078463718
 Velocity (bohr/fs)
   1         0.030613626945499         0.017941951089835        -0.024575156721652
   1        -0.031022045421746         0.017615872631196         0.007090384046526
   1        -0.008225148109123         0.017640655946212        -0.019396976493164
   1         0.066831316286708         0.038003273083979         0.070906361748565
   6         0.014580508069350         0.011507513183161         0.016197115782941
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2080000000E+03, Etot,Ep,Ek (eV) =   -0.2193418388E+03  -0.2196756916E+03   0.3338528168E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2080000000E+03   0.51656E+03   0.30000E+03   0.43451E+03   0.10000E+03   0.90568E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.773974959449458         0.641816187316377         0.590636184427953     1  1  1
   1         0.630721035224447         0.662013447928079         0.703252111930986     1  1  1
   1         0.645003799811992         0.515721018518397         0.600399350198735     1  1  1
   1         0.609682020920185         0.675784932236728         0.522682180941402     1  1  1
   6         0.662506810052297         0.625853519080328         0.601998101887737     1  1  1
 Force (eV/Angstrom)
   1         1.019195330725745         0.038192341592711        -0.099683715415411
   1        -0.188759697874188         0.063003919507892         0.772327236533936
   1         0.012643867186599        -0.584097828009711         0.169077735331521
   1         0.336597371097979        -0.234365650924236         0.354071313078077
   6        -1.181301044785143         0.714698762067836        -1.191397001039577
 Velocity (bohr/fs)
   1         0.013446596455695         0.017863187062534        -0.024781354288824
   1        -0.029311393974055         0.017033421877120        -0.007589729233408
   1        -0.008600310823715         0.029111739806608        -0.022761148081135
   1         0.065765553921030         0.038834940594482         0.071716268810313
   6         0.015999763816550         0.010529625428444         0.017657573729250
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2090000000E+03, Etot,Ep,Ek (eV) =   -0.2193402270E+03  -0.2196660740E+03   0.3258469645E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2090000000E+03   0.50417E+03   0.30000E+03   0.43521E+03   0.10000E+03   0.91072E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.774198737971751         0.642743187693239         0.589372520048282     1  1  1
   1         0.629260283044101         0.662884664253873         0.702480846583172     1  1  1
   1         0.644542639634781         0.517541093423822         0.599113961868780     1  1  1
   1         0.613001089372268         0.677952155692980         0.526307784672667     1  1  1
   6         0.663400928525767         0.626382016696581         0.602980353391920     1  1  1
 Force (eV/Angstrom)
   1         0.903014146446328         0.077985135641124        -0.296281649533377
   1        -0.313137512657045         0.071210014022601         0.500062841624648
   1         0.029003838432452        -0.327303848025616         0.142018339110939
   1         0.823615249374812        -0.600246922347706         1.072202090392296
   6        -1.440091071619723         0.773732880088925        -1.417345823480514
 Velocity (bohr/fs)
   1        -0.003938229462376         0.016812455994304        -0.021200168668333
   1        -0.024772140714994         0.015819565688231        -0.019097465654108
   1        -0.008976980547110         0.037354628871239        -0.025574759793181
   1         0.055272371635537         0.046383334496229         0.058816782502824
   6         0.017989442764307         0.009399881776191         0.019637651660200
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2100000000E+03, Etot,Ep,Ek (eV) =   -0.2193397955E+03  -0.2196586166E+03   0.3188210719E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2100000000E+03   0.49330E+03   0.30000E+03   0.43579E+03   0.10000E+03   0.91565E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.773558155193083         0.643595541029893         0.588392455203624     1  1  1
   1         0.628099264759270         0.663687718657060         0.701230923209844     1  1  1
   1         0.644053717106760         0.519674462180736         0.597692634188552     1  1  1
   1         0.615531796810027         0.680693932950786         0.528907081122488     1  1  1
   6         0.664410730681001         0.626848359724119         0.604076461433668     1  1  1
 Force (eV/Angstrom)
   1         0.531436765664992         0.081991577336734        -0.439136109394902
   1        -0.358645005825279         0.028084511526919         0.077362781798452
   1         0.074761549993506         0.025328245934856         0.129620225526067
   1         1.009514813799349        -0.707477638623252         1.351288060946679
   6        -1.250478557335736         0.565512764351826        -1.122556229296177
 Velocity (bohr/fs)
   1        -0.016911674704026         0.015365596357468        -0.014548911420952
   1        -0.018696412612872         0.014921527226868        -0.024319812158513
   1        -0.009915454337573         0.040085753307050        -0.028031510326841
   1         0.038693196778721         0.058210642659704         0.036898279397132
   6         0.020031628561199         0.008383372705326         0.021565478333725
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2110000000E+03, Etot,Ep,Ek (eV) =   -0.2193415325E+03  -0.2196582876E+03   0.3167551386E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2110000000E+03   0.49011E+03   0.30000E+03   0.43633E+03   0.10000E+03   0.92055E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.772408883402224         0.644369412377384         0.587832729575477     1  1  1
   1         0.627281539948898         0.664463890685242         0.699906948510760     1  1  1
   1         0.643493233141004         0.521783586848348         0.596147234579655     1  1  1
   1         0.617096200960922         0.684112904795774         0.530212930386647     1  1  1
   6         0.665520984791205         0.627269274653424         0.605262745326201     1  1  1
 Force (eV/Angstrom)
   1        -0.039765827273380         0.049639956795311        -0.509880936385035
   1        -0.334391129486293        -0.045220349544010        -0.400509229936867
   1         0.131707181239413         0.366659769091298         0.128899204810313
   1         0.824186761624266        -0.429712641493483         1.071043196485790
   6        -0.574468958798081         0.052119034463646        -0.296492453003687
 Velocity (bohr/fs)
   1        -0.021358439624511         0.014175095876958        -0.005965821840914
   1        -0.012428462782009         0.015076506985539        -0.021397214588557
   1        -0.011782796577135         0.036540539591204        -0.030369608929626
   1         0.022108853057073         0.068495606546489         0.014990257547027
   6         0.021416793196008         0.007914580196232         0.022642559199020
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2120000000E+03, Etot,Ep,Ek (eV) =   -0.2193418233E+03  -0.2196413521E+03   0.2995288190E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2120000000E+03   0.46345E+03   0.30000E+03   0.43660E+03   0.10000E+03   0.92519E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.771297675292130         0.645095768569323         0.587761059811398     1  1  1
   1         0.626783892905690         0.665283347439711         0.698966339543428     1  1  1
   1         0.642806679621444         0.523541746344186         0.594478453200049     1  1  1
   1         0.617871697048398         0.687943195753870         0.530493581657680     1  1  1
   6         0.666677386457993         0.627686002818492         0.606472846697541     1  1  1
 Force (eV/Angstrom)
   1        -0.675979227861534        -0.004664093290398        -0.510358259663825
   1        -0.281424902578375        -0.104785206179461        -0.794011767502611
   1         0.165009996156959         0.560530371252810         0.121829262706671
   1         0.429741908955663         0.081774349800019         0.476758582299542
   6         0.368050856491126        -0.540403636138110         0.698289531322324
 Velocity (bohr/fs)
   1        -0.014885106029493         0.013768325664432         0.003261414331179
   1        -0.006858906163887         0.016433185591054        -0.010593740855550
   1        -0.014466362825870         0.028154856670450        -0.032637244591740
   1         0.010768085096766         0.071642426236620         0.000991645637439
   6         0.021573467868990         0.008285196093940         0.022337588728178
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2130000000E+03, Etot,Ep,Ek (eV) =   -0.2193398360E+03  -0.2196030816E+03   0.2632456029E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2130000000E+03   0.40731E+03   0.30000E+03   0.43631E+03   0.10000E+03   0.92926E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.770833511624382         0.645826589211524         0.588177902803200     1  1  1
   1         0.626555624582487         0.666203104147942         0.698785755263460     1  1  1
   1         0.641962179235258         0.524763368552284         0.592693057368252     1  1  1
   1         0.618235846008075         0.691695212652079         0.530317881641126     1  1  1
   6         0.667804222301484         0.628146142045193         0.607626853905455     1  1  1
 Force (eV/Angstrom)
   1        -1.155574506733379        -0.044172868588382        -0.477473049389140
   1        -0.259676306297794        -0.098234258610442        -0.973720463974555
   1         0.139329130691150         0.519961940679628         0.081209654699146
   1         0.033054973032481         0.580153197938736        -0.109197010674242
   6         1.243115600982573        -0.964015936126705         1.473779856378139
 Velocity (bohr/fs)
   1         0.001679812213637         0.014210016380617         0.012195547446354
   1        -0.001965084532017         0.018269332012798         0.005393963647502
   1        -0.017218863426427         0.018382679927052        -0.034473566946620
   1         0.006582462601227         0.065655828353052        -0.002332650706307
   6         0.020350566509935         0.009427074843325         0.020688952987371
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2140000000E+03, Etot,Ep,Ek (eV) =   -0.2193385372E+03  -0.2195703960E+03   0.2318587452E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2140000000E+03   0.35875E+03   0.30000E+03   0.43553E+03   0.10000E+03   0.93285E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.771475458960463         0.646599691935696         0.589051780967449     1  1  1
   1         0.626575917315413         0.667216890270778         0.699537212070917     1  1  1
   1         0.640984313597663         0.525487285401873         0.590829928000317     1  1  1
   1         0.618568354888129         0.694891909376290         0.530246704538834     1  1  1
   6         0.668831197662250         0.628683721452566         0.608662471184249     1  1  1
 Force (eV/Angstrom)
   1        -1.256649670913368        -0.025058248653520        -0.463926534560122
   1        -0.306217957357507         0.000527137212713        -0.892227142087355
   1         0.044867090438409         0.272892957184571        -0.008930283703207
   1        -0.261714771135440         0.918672440896217        -0.523683049604661
   6         1.777504756612737        -1.173423637038545         1.888431235597655
 Velocity (bohr/fs)
   1         0.023496423723349         0.014836155693558         0.020709743261463
   1         0.003152970174568         0.019153013690902         0.022269946566570
   1        -0.018884768873847         0.011211950336260        -0.035127275242804
   1         0.008650505044931         0.052100165912442         0.003391236209053
   6         0.018057866880200         0.011049425995682         0.018136980474082
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2150000000E+03, Etot,Ep,Ek (eV) =   -0.2193389559E+03  -0.2195630527E+03   0.2240967698E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2150000000E+03   0.34674E+03   0.30000E+03   0.43465E+03   0.10000E+03   0.93631E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.773320266017710         0.647396780308921         0.590369727637758     1  1  1
   1         0.626889320574948         0.668230171820117         0.701142704904634     1  1  1
   1         0.639963501371896         0.525949990273307         0.588975346661967     1  1  1
   1         0.619151376034187         0.697209256746677         0.530676794624692     1  1  1
   6         0.669715384626747         0.629315562930773         0.609546389252905     1  1  1
 Force (eV/Angstrom)
   1        -0.918579841930523         0.067804236916958        -0.493285565619826
   1        -0.410179389897536         0.171295400307736        -0.607022387231393
   1        -0.096402929974682        -0.064197278380874        -0.139690640712376
   1        -0.432084292447750         1.060664055504213        -0.734727684615955
   6         1.853303850161910        -1.240051660201258         1.977899680537674
 Velocity (bohr/fs)
   1         0.043169610679162         0.014449552894289         0.029366950462825
   1         0.009632203222840         0.017599018177370         0.035829442752855
   1        -0.018418668997886         0.009324467161849        -0.033783119504613
   1         0.014925354943319         0.034198672432225         0.014772540800290
   6         0.015302024515746         0.012881292720160         0.015202372873504
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2160000000E+03, Etot,Ep,Ek (eV) =   -0.2193397845E+03  -0.2195762204E+03   0.2364359057E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2160000000E+03   0.36583E+03   0.30000E+03   0.43396E+03   0.10000E+03   0.93997E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.776044333793444         0.648128966754902         0.592159845153810     1  1  1
   1         0.627595345802227         0.669079490140705         0.703329236986080     1  1  1
   1         0.639034965620752         0.526474144506612         0.587254476610881     1  1  1
   1         0.620147986427562         0.698511340993550         0.531810162925875     1  1  1
   6         0.670450694192419         0.630047018762861         0.610271421038802     1  1  1
 Force (eV/Angstrom)
   1        -0.305295405030830         0.202739393289021        -0.533744513004647
   1        -0.520869189194125         0.360665904068809        -0.237052279790113
   1        -0.244617876942187        -0.360303365837617        -0.283306455694805
   1        -0.477192335538560         1.004267021427883        -0.745819183503815
   6         1.545275889020637        -1.208884723143643         1.805948623876715
 Velocity (bohr/fs)
   1         0.054238569794461         0.012002705154628         0.038655604660793
   1         0.018052782593091         0.012787859569755         0.043463413619345
   1        -0.015334412347871         0.013163731242840        -0.029957453794283
   1         0.023149024671641         0.015523045383454         0.028162886582828
   6         0.012722447611930         0.014740074981632         0.012330370907189
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2170000000E+03, Etot,Ep,Ek (eV) =   -0.2193403381E+03  -0.2195971560E+03   0.2568178741E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2170000000E+03   0.39737E+03   0.30000E+03   0.43359E+03   0.10000E+03   0.94395E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.779060629032623         0.648667091915765         0.594460860647990     1  1  1
   1         0.628799944802437         0.669583580591629         0.705742674501690     1  1  1
   1         0.638340577061194         0.527343179589526         0.585804786294440     1  1  1
   1         0.621601363295281         0.698852145118101         0.533657426177955     1  1  1
   6         0.671061870494782         0.630875585283542         0.610851379509544     1  1  1
 Force (eV/Angstrom)
   1         0.332269501678833         0.328436130145303        -0.536519600255006
   1        -0.585689789349189         0.514359213401127         0.103828397996891
   1        -0.362850265248089        -0.524952588355314        -0.408169706389923
   1        -0.393426857641328         0.745854358922978        -0.555344050032343
   6         1.005387215077056        -1.062475917350082         1.400681836680363
 Velocity (bohr/fs)
   1         0.053994610964744         0.007198653298411         0.048335275641685
   1         0.028060711197395         0.004873966978020         0.044668315593147
   1        -0.009840355623997         0.021170153456105        -0.023703612656206
   1         0.031023069251127        -0.000305383252562         0.039930852860520
   6         0.010786453126677         0.016464074386709         0.009896486605532
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2180000000E+03, Etot,Ep,Ek (eV) =   -0.2193409126E+03  -0.2196166036E+03   0.2756909891E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2180000000E+03   0.42657E+03   0.30000E+03   0.43352E+03   0.10000E+03   0.94821E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.781758877317751         0.648890839409509         0.597275430422016     1  1  1
   1         0.630565163578398         0.669595328590770         0.708056727916262     1  1  1
   1         0.637993507232531         0.528714697057683         0.584745794285238     1  1  1
   1         0.623431326678109         0.698479020621995         0.536036262393156     1  1  1
   6         0.671592283228138         0.631789501354906         0.611318820074272     1  1  1
 Force (eV/Angstrom)
   1         0.816015900630403         0.409813518255250        -0.474930658902982
   1        -0.573099401824409         0.598566559357164         0.344947541172480
   1        -0.426699768524126        -0.521230247670945        -0.489945292128910
   1        -0.174977920700036         0.281129304488193        -0.159284396927837
   6         0.355590618197633        -0.763711903619505         0.784117814276595
 Velocity (bohr/fs)
   1         0.043609300695243         0.000521783907255         0.057483023006929
   1         0.038541019719197        -0.005191544116849         0.040609501155214
   1        -0.002699515848860         0.030632028812972        -0.015580890814970
   1         0.036163829527162        -0.009593617662567         0.046394087640104
   6         0.009753448973547         0.017850180432917         0.008238188389339
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2190000000E+03, Etot,Ep,Ek (eV) =   -0.2193410440E+03  -0.2196269737E+03   0.2859296977E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2190000000E+03   0.44241E+03   0.30000E+03   0.43361E+03   0.10000E+03   0.95264E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.783676038652858         0.648722315146288         0.600544601803128     1  1  1
   1         0.632878950664713         0.669034131224665         0.710040599011293     1  1  1
   1         0.638054872607782         0.530585133902409         0.584155775826197     1  1  1
   1         0.625428778182547         0.697836800351119         0.538567564955748     1  1  1
   6         0.672094131079229         0.632764767021832         0.611723271820113     1  1  1
 Force (eV/Angstrom)
   1         1.063852953369527         0.433370651664774        -0.347444778277854
   1        -0.473509761833141         0.599073631130672         0.453230369304909
   1        -0.425585392807026        -0.350970717481265        -0.512763899540124
   1         0.147907562158603        -0.343203724944033         0.392980314297234
   6        -0.316530225458498        -0.332198897823591         0.020624758346057
 Velocity (bohr/fs)
   1         0.026607411377918        -0.007104133135095         0.064920741936356
   1         0.048006750863761        -0.016023228421489         0.033390629231997
   1         0.005008712280415         0.038520379237220        -0.006512199316652
   1         0.036408658967642        -0.009032204868381         0.044280497581642
   6         0.009723801504693         0.018681994428468         0.007627375781377
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2200000000E+03, Etot,Ep,Ek (eV) =   -0.2193396959E+03  -0.2196290826E+03   0.2893867264E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2200000000E+03   0.44776E+03   0.30000E+03   0.43375E+03   0.10000E+03   0.95711E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.784574884464974         0.648138970338177         0.604146345848518     1  1  1
   1         0.635645979281481         0.667899503126368         0.711590639924163     1  1  1
   1         0.638523606511250         0.532791518425424         0.584056572791295     1  1  1
   1         0.627284653197456         0.697523093226305         0.540722708432622     1  1  1
   6         0.672621406059611         0.633766718495187         0.612126066762416     1  1  1
 Force (eV/Angstrom)
   1         1.050452751776735         0.400438551869477        -0.172340586021275
   1        -0.294389388550968         0.518244242888924         0.421530883936209
   1        -0.361002979540197        -0.052109399796193        -0.472121278327489
   1         0.460980895165024        -0.957994396556497         0.918882366689059
   6        -0.862315235943149         0.098200804482441        -0.690967180536735
 Velocity (bohr/fs)
   1         0.007485230856975        -0.014645261209052         0.069621779039968
   1         0.054951775956292        -0.026128462510521         0.025479123078233
   1         0.012122766229704         0.042165912022863         0.002395288431097
   1         0.030901756645182         0.002736076942657         0.032415763478410
   6         0.010618564246418         0.018859602760019         0.008136176504808
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2210000000E+03, Etot,Ep,Ek (eV) =   -0.2193393386E+03  -0.2196397799E+03   0.3004413519E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2210000000E+03   0.46486E+03   0.30000E+03   0.43406E+03   0.10000E+03   0.96176E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.784468241370081         0.647172327451060         0.607913053569979     1  1  1
   1         0.638694796169096         0.666268813842582         0.712737193267465     1  1  1
   1         0.639337890931590         0.535047781844332         0.584409282236340     1  1  1
   1         0.628699279259807         0.698126374264057         0.541998301615597     1  1  1
   6         0.673217951521077         0.634760781418410         0.612584367657779     1  1  1
 Force (eV/Angstrom)
   1         0.759267924665975         0.317557506040387         0.032109151799672
   1        -0.046365593346739         0.363898345745157         0.244198894712698
   1        -0.241917429977251         0.316114879530079        -0.369970919014787
   1         0.594790299430523        -1.294732735592070         1.143273024806009
   6        -1.067787189997638         0.301598749718702        -1.043865702007660
 Velocity (bohr/fs)
   1        -0.008882225080541        -0.021138953298734         0.070890058642757
   1         0.058033628434578        -0.034106726857070         0.019458137099476
   1         0.017575692399505         0.039778196552153         0.010011329467008
   1         0.021353162360672         0.023110167018903         0.013765240253493
   6         0.012083543155859         0.018556148442239         0.009452942677512
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2220000000E+03, Etot,Ep,Ek (eV) =   -0.2193412244E+03  -0.2196638887E+03   0.3226642356E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2220000000E+03   0.49925E+03   0.30000E+03   0.43471E+03   0.10000E+03   0.96676E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.783634830246442         0.645901719869556         0.611649026547879     1  1  1
   1         0.641787994005495         0.664289802609706         0.713650000467190     1  1  1
   1         0.640383737687163         0.537001461444814         0.585116126271785     1  1  1
   1         0.629544574576856         0.699968967970541         0.542179558720932     1  1  1
   6         0.673900273192057         0.635730616669876         0.613126523130158     1  1  1
 Force (eV/Angstrom)
   1         0.229916769648371         0.200780660369001         0.234033754339339
   1         0.232617348893686         0.166755711173621        -0.024959539602971
   1        -0.105292682799856         0.633929480252508        -0.235470545201857
   1         0.428066744837357        -1.158092045699416         0.870815256794524
   6        -0.784952556613952         0.157067349609208        -0.840896805013720
 Velocity (bohr/fs)
   1        -0.017828598467886        -0.025826901671029         0.068483011883544
   1         0.056349132345274        -0.038906062471533         0.017475294923201
   1         0.020715926301850         0.031185815750054         0.015487056532132
   1         0.012102249874364         0.045293978063793        -0.004450554942130
   6         0.013489802542402         0.018208013466105         0.010883507856324
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2230000000E+03, Etot,Ep,Ek (eV) =   -0.2193424748E+03  -0.2196745564E+03   0.3320816246E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2230000000E+03   0.51382E+03   0.30000E+03   0.43551E+03   0.10000E+03   0.97189E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.782581343768603         0.644438925893755         0.615160983411341     1  1  1
   1         0.644658531504725         0.662151173519214         0.714586698832084     1  1  1
   1         0.641530370150961         0.538348346442548         0.586048361711772     1  1  1
   1         0.629980126226077         0.702920082458447         0.541527275165555     1  1  1
   6         0.674645650737452         0.636687834573977         0.613736228523722     1  1  1
 Force (eV/Angstrom)
   1        -0.431896109537682         0.072420912009773         0.407252279113274
   1         0.497311778604389        -0.035245222595846        -0.301490703572828
   1         0.008920281589318         0.787953549193922        -0.103683492811650
   1         0.059030537978846        -0.660144862160601         0.252415429475972
   6        -0.129693599539533        -0.167551763118651        -0.253707344734285
 Velocity (bohr/fs)
   1        -0.016001859132385        -0.028297788342203         0.062683099757595
   1         0.049747515318210        -0.040095468193166         0.020427772640079
   1         0.021587536518243         0.018326036815267         0.018554429771260
   1         0.007696849959583         0.061738456408297        -0.014609265623015
   6         0.014184033745036         0.018215971305266         0.011714330082137
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2240000000E+03, Etot,Ep,Ek (eV) =   -0.2193408975E+03  -0.2196525069E+03   0.3116094263E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2240000000E+03   0.48214E+03   0.30000E+03   0.43597E+03   0.10000E+03   0.97671E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.781941266410200         0.642906810928944         0.618283120125054     1  1  1
   1         0.647053044284265         0.660046281005913         0.715811982816365     1  1  1
   1         0.642668464159155         0.538941005653722         0.587079842550171     1  1  1
   1         0.630359174095368         0.706503084801184         0.540633380634467     1  1  1
   6         0.675401446674706         0.637658512046869         0.614366314433705     1  1  1
 Force (eV/Angstrom)
   1        -0.989076848346831        -0.041740380760559         0.533500689988784
   1         0.688837299734172        -0.199750402217000        -0.451691964643438
   1         0.066458932357649         0.702131811805957        -0.007541735202749
   1        -0.323779225800396        -0.066403036174493        -0.407045817408339
   6         0.562914326171712        -0.400621280558960         0.330863294926360
 Velocity (bohr/fs)
   1        -0.003150311056859        -0.028575268867180         0.054174752049410
   1         0.039019758804319        -0.037970123334868         0.027239699085636
   1         0.020905792656364         0.004849423099805         0.019560371761293
   1         0.010091287144747         0.068309492959567        -0.013210759160648
   6         0.013855212217681         0.018647223820528         0.011655767469993
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2250000000E+03, Etot,Ep,Ek (eV) =   -0.2193391274E+03  -0.2196178267E+03   0.2786992503E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2250000000E+03   0.43122E+03   0.30000E+03   0.43592E+03   0.10000E+03   0.98103E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.782247929205040         0.641414649679099         0.620894592246991     1  1  1
   1         0.648788204929742         0.658132588728186         0.717469624428409     1  1  1
   1         0.643742943959909         0.538861587280411         0.588118542305434     1  1  1
   1         0.631048142062742         0.710149647847772         0.540129108628862     1  1  1
   6         0.676112023248371         0.638661371751594         0.614969821827320     1  1  1
 Force (eV/Angstrom)
   1        -1.178491055628353        -0.127926923103771         0.612389168339697
   1         0.767222733507268        -0.304867344720350        -0.385760390990078
   1         0.067710796149603         0.410270183377151         0.047724884965235
   1        -0.590279937463723         0.417583516451302        -0.890561582353765
   6         0.942106225175847        -0.402692079222121         0.612885060719689
 Velocity (bohr/fs)
   1         0.016453582859866        -0.027040765694295         0.043811107532565
   1         0.025850876585820        -0.033406265030214         0.034813776515940
   1         0.019692336266062        -0.005211350851650         0.019196947757949
   1         0.018358211026291         0.065133350302931        -0.001474952515864
   6         0.012712877315467         0.019256951632863         0.010939447227989
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2260000000E+03, Etot,Ep,Ek (eV) =   -0.2193391576E+03  -0.2195973113E+03   0.2581537659E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2260000000E+03   0.39943E+03   0.30000E+03   0.43556E+03   0.10000E+03   0.98502E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.783682638626862         0.640044939536047         0.622919888061143     1  1  1
   1         0.649788983237277         0.656510714176394         0.719496514246284     1  1  1
   1         0.644752611274525         0.538389460032222         0.589111560003757     1  1  1
   1         0.632302123476125         0.713396501728163         0.540477278382824     1  1  1
   6         0.676746919666184         0.639696580037086         0.615524095667781     1  1  1
 Force (eV/Angstrom)
   1        -0.898332795420646        -0.198148784717704         0.657184927514709
   1         0.728465825568962        -0.359546680406637        -0.109971231381613
   1         0.038181494023465         0.016600777264200         0.078963592218798
   1        -0.700344834150788         0.710953100443064        -1.125689120795706
   6         0.838723725320000        -0.174903121950288         0.493307157956104
 Velocity (bohr/fs)
   1         0.035236770406159        -0.024091675345969         0.032328839388204
   1         0.012323586487633        -0.027397178975062         0.039297267030041
   1         0.018734626374093        -0.009072052522494         0.018051153218995
   1         0.030030865461997         0.054926651782362         0.016760400029068
   6         0.011361198625407         0.019695355717817         0.010099829470731
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2270000000E+03, Etot,Ep,Ek (eV) =   -0.2193399368E+03  -0.2195933955E+03   0.2534586692E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2270000000E+03   0.39217E+03   0.30000E+03   0.43513E+03   0.10000E+03   0.98894E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.785977228380351         0.638864896567110         0.624316129257320     1  1  1
   1         0.650092477154337         0.655232996178136         0.721628668059191     1  1  1
   1         0.645725731425427         0.537901442590630         0.590028994087395     1  1  1
   1         0.634226471986580         0.715962834324098         0.541902952976281     1  1  1
   6         0.677314440728063         0.640745838431976         0.616038741744833     1  1  1
 Force (eV/Angstrom)
   1        -0.307049891908175        -0.268264666513382         0.668427545220611
   1         0.601468276861282        -0.385094708362843         0.268734597694493
   1         0.008831479987814        -0.360825361783249         0.108125934613511
   1        -0.656930621688058         0.785466129392167        -1.106206555215644
   6         0.359873004867564         0.225582582676360         0.055481874652947
 Velocity (bohr/fs)
   1         0.046138479316000        -0.019873343914461         0.020339749568903
   1         0.000295411032339        -0.020662501475608         0.037861381129833
   1         0.018309432149018        -0.005958820302149         0.016359080167800
   1         0.042306321286584         0.041392753359692         0.036946086477683
   6         0.010451444351722         0.019656889188732         0.009683289732891
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2280000000E+03, Etot,Ep,Ek (eV) =   -0.2193403951E+03  -0.2195949782E+03   0.2545830970E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2280000000E+03   0.39391E+03   0.30000E+03   0.43471E+03   0.10000E+03   0.99288E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.788565724984661         0.637941635396179         0.625072554449663     1  1  1
   1         0.649820248194496         0.654323889197129         0.723503590257964     1  1  1
   1         0.646690398121239         0.537758805650947         0.590842930486221     1  1  1
   1         0.636779631694554         0.717777322081129         0.544387483780310     1  1  1
   6         0.677853052900088         0.641776975595355         0.616548930917973     1  1  1
 Force (eV/Angstrom)
   1         0.325566092976275        -0.337777262703747         0.635444522786639
   1         0.430695910344178        -0.399331927003119         0.613807947289827
   1         0.003515306321485        -0.632747601334035         0.151819495229248
   1        -0.472356343361785         0.625783172494158        -0.841228073077751
   6        -0.283371793714060         0.745418091376604        -0.566183121720533
 Velocity (bohr/fs)
   1         0.045971015292929        -0.014392186130351         0.008547284080132
   1        -0.009039677014274        -0.013567998684269         0.029879499502439
   1         0.018197765479395         0.003027241417881         0.014008084555884
   1         0.052519806097730         0.028629147867336         0.054559053431478
   6         0.010393378697080         0.018919883996975         0.010070920226446
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2290000000E+03, Etot,Ep,Ek (eV) =   -0.2193404459E+03  -0.2195945071E+03   0.2540611465E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2290000000E+03   0.39310E+03   0.30000E+03   0.43430E+03   0.10000E+03   0.99681E+05           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.790842591109227         0.637341693184729         0.625220734846986     1  1  1
   1         0.649135758940783         0.653797021038513         0.724790978099775     1  1  1
   1         0.647651699980789         0.538221832024538         0.591511545909818     1  1  1
   1         0.639784928885725         0.718992812846557         0.547677234518614     1  1  1
   6         0.678414428557735         0.642748232719920         0.617104602039695     1  1  1
 Force (eV/Angstrom)
   1         0.799303226826923        -0.394121204932627         0.552228068195257
   1         0.255997941578951        -0.408207801512972         0.821926879537081
   1         0.034630202818517        -0.750546424908667         0.217896479913532
   1        -0.172745151979156         0.235525282584997        -0.362038292882554
   6        -0.915354593636932         1.322281188596531        -1.236918012653381
 Velocity (bohr/fs)
   1         0.035797484500579        -0.007772758018759        -0.002194251370136
   1        -0.015250266035121        -0.006264456708796         0.016894442293368
   1         0.017852770283069         0.015538014112185         0.010664303379421
   1         0.058354225982335         0.020839311363490         0.065441621930758
   6         0.011303231382647         0.017350466853348         0.011439503104715
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2300000000E+03, Etot,Ep,Ek (eV) =   -0.2193398051E+03  -0.2195916442E+03   0.2518390964E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2300000000E+03   0.38966E+03   0.30000E+03   0.43385E+03   0.10000E+03   0.10007E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.792354367584065         0.637119002114663         0.624840324885751     1  1  1
   1         0.648206229546008         0.653660887651624         0.725291621027690     1  1  1
   1         0.648579853957464         0.539403278244395         0.591971591749433     1  1  1
   1         0.642955577001781         0.719982859813053         0.551313526771318     1  1  1
   6         0.679049335391013         0.643613269926010         0.617759635786853     1  1  1
 Force (eV/Angstrom)
   1         1.029736072317615        -0.424168808103733         0.421259429166431
   1         0.104269720269768        -0.409499435051365         0.840271741090358
   1         0.104799453277552        -0.697918584955689         0.307478508949206
   1         0.181894597438962        -0.309182429588765         0.236220503699198
   6        -1.427245803176267         1.847294533196929        -1.819938353947232
 Velocity (bohr/fs)
   1         0.019255307287033        -0.000371988437671        -0.010998656340581
   1        -0.018508594879886         0.001131042131701         0.001861203718674
   1         0.016591742113230         0.028638205503373         0.005912712654500
   1         0.058271476667833         0.021505480526367         0.066579541802825
   6         0.013081302913181         0.014944707696789         0.013759706450441
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2310000000E+03, Etot,Ep,Ek (eV) =   -0.2193390654E+03  -0.2195965066E+03   0.2574411437E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2310000000E+03   0.39833E+03   0.30000E+03   0.43350E+03   0.10000E+03   0.10047E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.792880485069376         0.637302323623960         0.624056687190301     1  1  1
   1         0.647176893618391         0.653916725382594         0.724987959418242     1  1  1
   1         0.649407694343116         0.541252769165912         0.592137320467818     1  1  1
   1         0.645952116382666         0.721268854886369         0.554723709762396     1  1  1
   6         0.679798894035240         0.644329912466573         0.618560866655511     1  1  1
 Force (eV/Angstrom)
   1         0.965488366885433        -0.415555682136149         0.255173495402841
   1         0.002652475334821        -0.400907524650710         0.650078461009916
   1         0.214444781061825        -0.481531845594779         0.419702762680051
   1         0.467809585901230        -0.778525685077985         0.731791376909044
   6        -1.652906698404483         2.084317529915924        -2.060670949274771
 Velocity (bohr/fs)
   1         0.001210120248388         0.007222638607576        -0.017116443594543
   1        -0.019475619431288         0.008460515888089        -0.011617805269770
   1         0.013704436902612         0.039305378180244        -0.000664052244586
   1         0.052395429202794         0.031342918353890         0.057824659345499
   6         0.015419188401553         0.011960550651466         0.016705151577391
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2320000000E+03, Etot,Ep,Ek (eV) =   -0.2193397703E+03  -0.2196201620E+03   0.2803916912E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2320000000E+03   0.43384E+03   0.30000E+03   0.43350E+03   0.10000E+03   0.10090E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.792482441195588         0.637883413265070         0.623028798510161     1  1  1
   1         0.646145018752664         0.654556310091322         0.724062045470337     1  1  1
   1         0.650030269096250         0.543563180322345         0.591901311486528     1  1  1
   1         0.648500870417259         0.723300051434806         0.557433425159397     1  1  1
   6         0.680681232012839         0.644879120092374         0.619527632889962     1  1  1
 Force (eV/Angstrom)
   1         0.632529671656505        -0.369776859456375         0.068966374375979
   1        -0.044837781996814        -0.379065045557274         0.280386543536054
   1         0.347959414482966        -0.147565340609267         0.541391807424151
   1         0.582106150556797        -0.895978337160200         0.915413487222484
   6        -1.515305881579860         1.806239482706208        -1.807434695503057
 Velocity (bohr/fs)
   1        -0.013242657008157         0.014325334586095        -0.020048025857628
   1        -0.019094087542423         0.015514735272068        -0.020033106681501
   1         0.008617947031839         0.044995052067294        -0.009356373237950
   1         0.042899792788692         0.046487449307169         0.042927027139224
   6         0.017823912911466         0.009007555052441         0.019641106225667
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2330000000E+03, Etot,Ep,Ek (eV) =   -0.2193420914E+03  -0.2196513737E+03   0.3092822535E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2330000000E+03   0.47854E+03   0.30000E+03   0.43395E+03   0.10000E+03   0.10138E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.791478942609888         0.638818451743596         0.621934895509745     1  1  1
   1         0.645156062421194         0.655558734249705         0.722867746715288     1  1  1
   1         0.650319778577518         0.546014840395296         0.591147084569409     1  1  1
   1         0.650492434919914         0.726188874637475         0.559266910659173     1  1  1
   6         0.681685295738783         0.645283231038094         0.620639591816906     1  1  1
 Force (eV/Angstrom)
   1         0.051459732813498        -0.287816530988352        -0.111337312205594
   1        -0.039066807664625        -0.344047219992269        -0.185972699947311
   1         0.469131387054675         0.181415605250405         0.642778499944236
   1         0.489841965036753        -0.547849379005039         0.713151384522824
   6        -0.978232321748880         1.003951339812822        -1.054879575843480
 Velocity (bohr/fs)
   1        -0.019428786494944         0.020272733531695        -0.019664815085388
   1        -0.018335238570803         0.022054699310897        -0.020887003332484
   1         0.001228023346265         0.044688903874261        -0.020066233373087
   1         0.033204891372321         0.059545700137431         0.028197978548105
   6         0.019716548674557         0.006874574837938         0.021813648979543
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2340000000E+03, Etot,Ep,Ek (eV) =   -0.2193421703E+03  -0.2196607600E+03   0.3185896564E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2340000000E+03   0.49294E+03   0.30000E+03   0.43454E+03   0.10000E+03   0.10187E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.790426186986769         0.640028986981662         0.620947564111116     1  1  1
   1         0.644204500671890         0.656890478944023         0.721851460237789     1  1  1
   1         0.650160237490053         0.548292850222361         0.589777592805523     1  1  1
   1         0.652015124776661         0.729602096936030         0.560417770686321     1  1  1
   6         0.682767941659167         0.645606693759831         0.621836290074268     1  1  1
 Force (eV/Angstrom)
   1        -0.629421234686758        -0.188436143885654        -0.260555946933471
   1        -0.016500638338462        -0.290379187706579        -0.608065784209947
   1         0.529894577559490         0.374447476401227         0.675993993514888
   1         0.300651504909460         0.054269781443521         0.321758040801382
   6        -0.191790831426801         0.053851372772652        -0.121536040297304
 Velocity (bohr/fs)
   1        -0.014201593404524         0.024580052762001        -0.016301342140833
   1        -0.017832676083755         0.027792571684670        -0.013705569163493
   1        -0.007807356350229         0.039661573074180        -0.031993461126670
   1         0.026055518982063         0.064009727332293         0.018838062048941
   6         0.020604615141871         0.006071685497217         0.022706567429476
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2350000000E+03, Etot,Ep,Ek (eV) =   -0.2193402682E+03  -0.2196465215E+03   0.3062532163E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2350000000E+03   0.47386E+03   0.30000E+03   0.43493E+03   0.10000E+03   0.10235E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.789975910692913         0.641419892495340         0.620209635756892     1  1  1
   1         0.643268733263437         0.658500173361993         0.721417211743171     1  1  1
   1         0.649493483566294         0.550212440517332         0.587761042465671     1  1  1
   1         0.653250032291411         0.732963372430565         0.561260645285071     1  1  1
   6         0.683865994292324         0.645925830557191         0.623042751420150     1  1  1
 Force (eV/Angstrom)
   1        -1.165424259390652        -0.088196392008675        -0.366796111656652
   1        -0.030958214436044        -0.206560315827913        -0.833963006683950
   1         0.482743474086710         0.331079325068920         0.592658778828273
   1         0.113746230215460         0.622816085227948        -0.052947502549818
   6         0.596863875044749        -0.656193890401289         0.668131949452669
 Velocity (bohr/fs)
   1         0.002031328571427         0.027081969715856        -0.010627451517851
   1        -0.017403449246849         0.032286986504365        -0.000663588153485
   1        -0.016965846335297         0.033280655297134        -0.043467396647012
   1         0.022307627520937         0.057886034746516         0.016406888720568
   6         0.020297158160465         0.006528873194992         0.022291692307753
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2360000000E+03, Etot,Ep,Ek (eV) =   -0.2193394376E+03  -0.2196347612E+03   0.2953236081E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2360000000E+03   0.45695E+03   0.30000E+03   0.43515E+03   0.10000E+03   0.10281E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.790641173544246         0.642895219220399         0.619822803080966     1  1  1
   1         0.642362598926194         0.660307586435887         0.721781229092171     1  1  1
   1         0.648364649641979         0.551815123090242         0.585177201662972     1  1  1
   1         0.654376062398299         0.735728491016811         0.562154201008105     1  1  1
   6         0.684916100367144         0.646297679941060         0.624195541185574     1  1  1
 Force (eV/Angstrom)
   1        -1.279745710674222         0.001995155337233        -0.439613212355531
   1        -0.125791488825593        -0.082114438796118        -0.780890181048760
   1         0.319047133587542         0.075809480298031         0.379848610902680
   1        -0.020928244126772         0.990003173204535        -0.303397636009634
   6         1.106639084427658        -0.985578311393303         1.145352042358789
 Velocity (bohr/fs)
   1         0.024145908056391         0.027861589997232        -0.003334133134422
   1        -0.015985775295974         0.034897815561073         0.013941449375139
   1        -0.024217392174967         0.029600676016352        -0.052262937338749
   1         0.021468164106891         0.043299392459011         0.019629741523126
   6         0.019004171905303         0.007775004808222         0.020915228673023
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2370000000E+03, Etot,Ep,Ek (eV) =   -0.2193405174E+03  -0.2196375217E+03   0.2970043128E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2370000000E+03   0.45955E+03   0.30000E+03   0.43540E+03   0.10000E+03   0.10326E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.792531403547788         0.644368636191253         0.619856766302477     1  1  1
   1         0.641576871667133         0.662193599101410         0.722892711201778     1  1  1
   1         0.646930425158124         0.553345241150987         0.582229771385203     1  1  1
   1         0.655522124931470         0.737545982775598         0.563338167658147     1  1  1
   6         0.685877309228313         0.646748701628663         0.625256323894093     1  1  1
 Force (eV/Angstrom)
   1        -0.899118087644392         0.084523349693067        -0.495039611432582
   1        -0.291609906155486         0.077448902935584        -0.498684384417100
   1         0.080031828551394        -0.258712507221812         0.077821498461400
   1        -0.091901374410957         1.113830214078912        -0.406252407473180
   6         1.207797841036323        -1.017282891161018         1.320903973575655
 Velocity (bohr/fs)
   1         0.043851964177123         0.027079100280837         0.005119043706270
   1        -0.012210718167246         0.034940011549447         0.025514163657321
   1        -0.027826737757092         0.031254885570889        -0.056402192333426
   1         0.022488616508138         0.024271925560681         0.026047950680460
   6         0.017247476904319         0.009295208804054         0.019043300530730
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2380000000E+03, Etot,Ep,Ek (eV) =   -0.2193414000E+03  -0.2196402196E+03   0.2988195551E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2380000000E+03   0.46235E+03   0.30000E+03   0.43567E+03   0.10000E+03   0.10373E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.795282265561376         0.645761147771212         0.620364579334923     1  1  1
   1         0.641070272170190         0.664005478006390         0.724481531883522     1  1  1
   1         0.645419594548310         0.555122997723485         0.579207850700037     1  1  1
   1         0.656756155069420         0.738297320989969         0.564910997385056     1  1  1
   6         0.686741494711008         0.647281442474565         0.626210997316935     1  1  1
 Force (eV/Angstrom)
   1        -0.220126483779829         0.165334962012439        -0.532800149302591
   1        -0.475287662924233         0.249225612474336        -0.122328564573009
   1        -0.170003819170809        -0.528417601538459        -0.243876568375597
   1        -0.103494342945118         0.989278384377660        -0.368361408128064
   6         0.975381739872588        -0.875824936793137         1.259474946995408
 Velocity (bohr/fs)
   1         0.053974623681737         0.024819334472391         0.014415020822323
   1        -0.005274751565387         0.031985505472083         0.031130722174629
   1        -0.027013014064125         0.038373839086715        -0.054900358887303
   1         0.024255812316771         0.005251013789527         0.033053704474667
   6         0.015590408347454         0.010732108216218         0.017084751260910
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2390000000E+03, Etot,Ep,Ek (eV) =   -0.2193412187E+03  -0.2196293182E+03   0.2880994652E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2390000000E+03   0.44577E+03   0.30000E+03   0.43577E+03   0.10000E+03   0.10417E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.798243831709161         0.646995401428610         0.621382386404578     1  1  1
   1         0.641018616003063         0.665578799214927         0.726187444947081     1  1  1
   1         0.644071490871275         0.557406553377109         0.576419367629050     1  1  1
   1         0.658089249552334         0.738101726141665         0.566836421085390     1  1  1
   6         0.687527326988815         0.647884539046756         0.627064496097541     1  1  1
 Force (eV/Angstrom)
   1         0.464224576699716         0.240091274000094        -0.536404254529058
   1        -0.614547401237113         0.401354467064000         0.216036252248978
   1        -0.374203767545588        -0.648507599240754        -0.515748886923421
   1        -0.059406517431387         0.639965413424288        -0.202334336721051
   6         0.591467642519246        -0.636797069628519         1.032001892085865
 Velocity (bohr/fs)
   1         0.051766954380997         0.021152582945359         0.024085107590803
   1         0.004581922795478         0.026101536236233         0.030283212131224
   1        -0.022091097763787         0.049018173108124        -0.048030162657318
   1         0.025729118495510        -0.009484175137204         0.038215184684921
   6         0.014401144364038         0.011880212745585         0.015345483336260
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2400000000E+03, Etot,Ep,Ek (eV) =   -0.2193403985E+03  -0.2196077338E+03   0.2673353141E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2400000000E+03   0.41364E+03   0.30000E+03   0.43555E+03   0.10000E+03   0.10459E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.800761044066219         0.647999840739510         0.622913637345640     1  1  1
   1         0.641555201995073         0.666767945634328         0.727686569028668     1  1  1
   1         0.643081573449254         0.560310857746984         0.574124557199432     1  1  1
   1         0.659479207701111         0.737293559121047         0.568955518352418     1  1  1
   6         0.688265646192012         0.648538790043139         0.627835093330588     1  1  1
 Force (eV/Angstrom)
   1         0.962104101778270         0.303838852291891        -0.496928047267366
   1        -0.669202698862823         0.512068774050190         0.433107419003983
   1        -0.497830910645670        -0.584299264715264        -0.694879692048754
   1         0.030407699982878         0.093700756041122         0.067439789663535
   6         0.180220136769366        -0.331650460689241         0.683915616169824
 Velocity (bohr/fs)
   1         0.038866968155889         0.016233176049555         0.033430760286616
   1         0.016192401402304         0.017840363754838         0.024412234043470
   1        -0.014204251270251         0.060167911456105        -0.037081008911684
   1         0.025991389282935        -0.016119590678333         0.039435196471223
   6         0.013815420878001         0.012615280060017         0.014043074238095
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2410000000E+03, Etot,Ep,Ek (eV) =   -0.2193395986E+03  -0.2195880358E+03   0.2484371727E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2410000000E+03   0.38440E+03   0.30000E+03   0.43503E+03   0.10000E+03   0.10497E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802357334468348         0.648713446793054         0.624920545700388     1  1  1
   1         0.642732345964687         0.667466942000752         0.728771124530550     1  1  1
   1         0.642568177657906         0.563774450888345         0.572494882656107     1  1  1
   1         0.660840059728771         0.736395702135205         0.571010062539563     1  1  1
   6         0.688989488165705         0.649219682789552         0.628550751068450     1  1  1
 Force (eV/Angstrom)
   1         1.187839081316183         0.350274890851196        -0.414306024673682
   1        -0.620979098732088         0.567029796880901         0.490571494670653
   1        -0.520825360014027        -0.342902100961293        -0.750834857407403
   1         0.138243651158316        -0.542855716667397         0.374681615442715
   6        -0.179923787058559        -0.038958967456553         0.294197944002099
 Velocity (bohr/fs)
   1         0.019422475546879         0.010317247692002         0.041672133508132
   1         0.027861049497229         0.008080792268553         0.016058307320536
   1        -0.004991331374640         0.068553695900888        -0.024005693204421
   1         0.024466074578550        -0.012057348298687         0.035436566897441
   6         0.013815195943785         0.012896578600746         0.013300670250912
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2420000000E+03, Etot,Ep,Ek (eV) =   -0.2193392895E+03  -0.2195829651E+03   0.2436755347E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2420000000E+03   0.37703E+03   0.30000E+03   0.43445E+03   0.10000E+03   0.10535E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802816630353060         0.649091771210599         0.627324026020140     1  1  1
   1         0.644503888486929         0.667623179856863         0.729386107083861     1  1  1
   1         0.642553313686382         0.567566268462574         0.571583904045409     1  1  1
   1         0.662068585521415         0.736017464332892         0.572705963077719     1  1  1
   6         0.689727783562890         0.649903705141365         0.629242775647271     1  1  1
 Force (eV/Angstrom)
   1         1.119344129023551         0.377649394846185        -0.298152424411322
   1        -0.470225049263881         0.561862001617335         0.382033890550080
   1        -0.440632932260338         0.039187251649214        -0.673813457840474
   1         0.206521455330744        -1.064042835563295         0.591115628613030
   6        -0.414373386896010         0.079137740344126        -0.005529294095414
 Velocity (bohr/fs)
   1        -0.001444125595812         0.003733762833212         0.048115742416680
   1         0.037730106111129        -0.002129118581591         0.008166299244729
   1         0.003704279190794         0.071300550417385        -0.011120904502050
   1         0.021347953775320         0.002475746002580         0.026701714031788
   6         0.014266277095791         0.012866082263300         0.013081566084083
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2430000000E+03, Etot,Ep,Ek (eV) =   -0.2193402053E+03  -0.2195964310E+03   0.2562256898E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2430000000E+03   0.39645E+03   0.30000E+03   0.43407E+03   0.10000E+03   0.10574E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802204494797418         0.649108611233331         0.630012896572663     1  1  1
   1         0.646725528426721         0.667241605794314         0.729635408421715     1  1  1
   1         0.642960221683851         0.571320576166166         0.571317896811202     1  1  1
   1         0.663099429855238         0.736657723807999         0.573836050249853     1  1  1
   6         0.690499365909745         0.650581370294421         0.629935244398764     1  1  1
 Force (eV/Angstrom)
   1         0.758432938545924         0.387300609300122        -0.162108735624072
   1        -0.232834464100532         0.500711027120560         0.127975354298751
   1        -0.275922102697349         0.493088721041071        -0.481855984562322
   1         0.174920830258808        -1.244140658801294         0.583873160715162
   6        -0.425958435001097        -0.142772163155569        -0.069236437693267
 Velocity (bohr/fs)
   1        -0.018427096401194        -0.003184589623190         0.052278431363483
   1         0.044088709268088        -0.011739229940017         0.003553679213666
   1         0.010184938396462         0.066486545890050        -0.000668811577941
   1         0.017898117630239         0.023351393903103         0.016074893281634
   6         0.014904102518663         0.012914381817810         0.013138314481861
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2440000000E+03, Etot,Ep,Ek (eV) =   -0.2193417745E+03  -0.2196137447E+03   0.2719702343E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2440000000E+03   0.42081E+03   0.30000E+03   0.43394E+03   0.10000E+03   0.10617E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.800866390458193         0.648754728759814         0.632856936917567     1  1  1
   1         0.649170036525434         0.666380753265849         0.729762212294642     1  1  1
   1         0.643631241144679         0.574602901442810         0.571513120076353     1  1  1
   1         0.663962840714178         0.738488869431072         0.574407256515438     1  1  1
   6         0.691305165842563         0.651270504450940         0.630633274969354     1  1  1
 Force (eV/Angstrom)
   1         0.142948072905304         0.384981410793409        -0.024296808827105
   1         0.056121539031428         0.399946678367520        -0.212911694339670
   1        -0.078057516155426         0.910585892241780        -0.235648149645216
   1         0.034110538283765        -1.011889120069857         0.327703300992288
   6        -0.158196257002529        -0.686034580179997         0.146072794071617
 Velocity (bohr/fs)
   1        -0.026579356680853        -0.010169254217984         0.053964318348711
   1         0.045686934371171        -0.019884948503800         0.004321859530778
   1         0.013386396991575         0.053791447313469         0.005820431460776
   1         0.016007598414365         0.043755353740695         0.007830423422340
   6         0.015347485363084         0.013543459519942         0.013079994446582
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2450000000E+03, Etot,Ep,Ek (eV) =   -0.2193412122E+03  -0.2196142457E+03   0.2730335599E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2450000000E+03   0.42246E+03   0.30000E+03   0.43383E+03   0.10000E+03   0.10659E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.799391456831463         0.648032343716997         0.635724234064559     1  1  1
   1         0.651560825325641         0.665137073477602         0.730092814335996     1  1  1
   1         0.644376976928035         0.577013617775615         0.571933904748264     1  1  1
   1         0.664793601110925         0.741288591016875         0.574664786574853     1  1  1
   6         0.692123673808792         0.652014748320738         0.631319571394128     1  1  1
 Force (eV/Angstrom)
   1        -0.607116854118589         0.374437571828619         0.095498464986621
   1         0.338396468823941         0.282434551893108        -0.540896585556833
   1         0.080138094336046         1.170194370302959        -0.024634335833226
   1        -0.156121789204066        -0.520588230325949        -0.056563464286392
   6         0.335001615151082        -1.317676490939258         0.525952767393419
 Velocity (bohr/fs)
   1        -0.022381326469355        -0.017037583070043         0.053320357109256
   1         0.042118838921865        -0.026056533359001         0.011139444126647
   1         0.013367579849162         0.034972477233623         0.008174475467584
   1         0.017111091234729         0.057615368622743         0.005378183478376
   6         0.015213287241117         0.015064308579739         0.012569916193263
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2460000000E+03, Etot,Ep,Ek (eV) =   -0.2193395921E+03  -0.2196053690E+03   0.2657768504E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2460000000E+03   0.41123E+03   0.30000E+03   0.43360E+03   0.10000E+03   0.10700E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.798497652875764         0.646951548622701         0.638500120486967     1  1  1
   1         0.653627702464901         0.663623048537320         0.730941160288913     1  1  1
   1         0.645046004868276         0.578304229033352         0.572378269301679     1  1  1
   1         0.665773800620400         0.744586617442974         0.574976458941750     1  1  1
   6         0.692915270824038         0.652864842209920         0.631963617607256     1  1  1
 Force (eV/Angstrom)
   1        -1.158508523336273         0.356945803664330         0.191544859479269
   1         0.523021669952422         0.183427109303241        -0.668131584370446
   1         0.110499958803849         1.159254649961961         0.035567096613100
   1        -0.331217694392649         0.035786077147438        -0.432599235992767
   6         0.852772000614720        -1.733143649786886         0.878188410840506
 Velocity (bohr/fs)
   1        -0.006412676752395        -0.023652352590908         0.050724283015331
   1         0.034328010417926        -0.030269874297116         0.022074123470311
   1         0.011643413255169         0.013904499896468         0.008075597512179
   1         0.021518681659159         0.062000010951171         0.009802263419173
   6         0.014311747886055         0.017379930332550         0.011504150364287
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2470000000E+03, Etot,Ep,Ek (eV) =   -0.2193392611E+03  -0.2196128636E+03   0.2736024802E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2470000000E+03   0.42334E+03   0.30000E+03   0.43350E+03   0.10000E+03   0.10742E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.798712768352110         0.645529086523029         0.641092660984416     1  1  1
   1         0.655193945485803         0.661933447948026         0.732429038953197     1  1  1
   1         0.645609262717845         0.578485206669810         0.572788589181462     1  1  1
   1         0.667071040298463         0.747850389588205         0.575702213457735     1  1  1
   6         0.693638363974023         0.653854160931742         0.632537118234309     1  1  1
 Force (eV/Angstrom)
   1        -1.265188538753192         0.308512657161672         0.276960065796200
   1         0.576321065979273         0.102730376148374        -0.542733954778891
   1         0.020637496035052         0.898844029167688        -0.045398246750527
   1        -0.437396255779156         0.474869309497774        -0.686677148554921
   6         1.101175702335085        -1.779932188102893         1.002527536377955
 Velocity (bohr/fs)
   1         0.015507697693242        -0.029670884719980         0.046487035897158
   1         0.024385346876080        -0.032857936695523         0.033025420328586
   1         0.010457381321195        -0.004709333654867         0.008164512292667
   1         0.028470171536108         0.057381547091543         0.019925210647691
   6         0.012828670026299         0.020046411624219         0.010076656589711
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2480000000E+03, Etot,Ep,Ek (eV) =   -0.2193410154E+03  -0.2196417178E+03   0.3007023813E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2480000000E+03   0.46527E+03   0.30000E+03   0.43382E+03   0.10000E+03   0.10789E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.800138916917609         0.643811317419855         0.643420096484642     1  1  1
   1         0.656208536433122         0.660145514279538         0.734436420251050     1  1  1
   1         0.646152766443969         0.577805814623833         0.573242364069982     1  1  1
   1         0.668786953812555         0.750659618849740         0.577085252420261     1  1  1
   6         0.694272998788263         0.654986463047370         0.633030085012660     1  1  1
 Force (eV/Angstrom)
   1        -0.848724992363114         0.202655770096603         0.368242874915302
   1         0.500459713429316         0.029454980610766        -0.186012943769199
   1        -0.138829535642467         0.478611066307607        -0.207373631003670
   1        -0.460736990378710         0.723844306821686        -0.784013754496713
   6         0.942143540236997        -1.430354380538321         0.814112766040474
 Velocity (bohr/fs)
   1         0.034626331318115        -0.034293988615906         0.040651698521442
   1         0.014646737934518        -0.034053446052576         0.039616345053519
   1         0.011526332472398        -0.017167297955422         0.010450628943285
   1         0.036593058412442         0.046540154520743         0.033226417218817
   6         0.011277757724759         0.022483070970953         0.008697797264260
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2490000000E+03, Etot,Ep,Ek (eV) =   -0.2193424155E+03  -0.2196665951E+03   0.3241796215E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2490000000E+03   0.50159E+03   0.30000E+03   0.43449E+03   0.10000E+03   0.10839E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802377461436641         0.641899567075327         0.645395051470931     1  1  1
   1         0.656744089470923         0.658329386428866         0.736621852347669     1  1  1
   1         0.646829157211245         0.576668298100452         0.573894636116253     1  1  1
   1         0.670943882814579         0.752775987418893         0.579218746014618     1  1  1
   6         0.694831950449103         0.656233666688483         0.633457653453363     1  1  1
 Force (eV/Angstrom)
   1        -0.146408484008362         0.037972914846570         0.457999209086095
   1         0.348018353278709        -0.053788932124824         0.266978952200168
   1        -0.293281642020616         0.018111159482210        -0.358937676720966
   1        -0.403197745993119         0.751643555416035        -0.720054991492584
   6         0.490836897805321        -0.749934465791760         0.360171887133502
 Velocity (bohr/fs)
   1         0.043626506615042        -0.036470279934990         0.033179008907155
   1         0.006972941888772        -0.033833365194587         0.038884073166105
   1         0.015434427656684        -0.021659747674116         0.015572455475278
   1         0.044406647500815         0.033195563343841         0.046829499311776
   6         0.010190102431880         0.024137945413591         0.007806496249630
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2500000000E+03, Etot,Ep,Ek (eV) =   -0.2193421248E+03  -0.2196667043E+03   0.3245795406E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2500000000E+03   0.50221E+03   0.30000E+03   0.43517E+03   0.10000E+03   0.10889E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.804756147533973         0.639951469218185         0.646931611561899     1  1  1
   1         0.656946520820895         0.656564745115288         0.738551733326555     1  1  1
   1         0.647786275919100         0.575513445652232         0.574890481780320     1  1  1
   1         0.673486750984492         0.754172885973123         0.582041473184837     1  1  1
   6         0.695351472784532         0.657541113172423         0.633856288994757     1  1  1
 Force (eV/Angstrom)
   1         0.525172517339683        -0.152520060076108         0.519084050733122
   1         0.182022579640997        -0.151588652277517         0.659696750407988
   1        -0.383811259714534        -0.378422770118804        -0.428666029704254
   1        -0.277042243507363         0.537683850699123        -0.505730533172480
   6        -0.047830204150322         0.145445677391481        -0.238827890069297
 Velocity (bohr/fs)
   1         0.040200893089726        -0.035434293897632         0.024342083181241
   1         0.002179151483671        -0.031975891493250         0.030503042917492
   1         0.021558183868908        -0.018401021348204         0.022695692297923
   1         0.050558866569766         0.021534642526987         0.057915735339779
   6         0.009853853197527         0.024596762165541         0.007714394196341
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2510000000E+03, Etot,Ep,Ek (eV) =   -0.2193408794E+03  -0.2196454626E+03   0.3045831666E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2510000000E+03   0.47127E+03   0.30000E+03   0.43553E+03   0.10000E+03   0.10936E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.806632140730974         0.638149362913965         0.647971306606880     1  1  1
   1         0.656974720931675         0.654945203815049         0.739850155381274     1  1  1
   1         0.649110777132617         0.574720817870348         0.576296644745141     1  1  1
   1         0.676294802811784         0.755055115831934         0.585348283470819     1  1  1
   6         0.695874837358987         0.658836875887338         0.634274109773929     1  1  1
 Force (eV/Angstrom)
   1         0.982031539814403        -0.330565985470825         0.533057854605246
   1         0.045894770101142        -0.255310756664514         0.893734820018419
   1        -0.385512305195957        -0.655080925697019        -0.386821418387730
   1        -0.105300761689205         0.113880195977722        -0.178076161202225
   6        -0.533593718635631         1.120561392542281        -0.855052149448129
 Velocity (bohr/fs)
   1         0.026569454649841        -0.031065172371066         0.014826312874914
   1         0.000117823883308        -0.028295816311730         0.016453514107953
   1         0.028516091635711        -0.009053818532477         0.030071114951810
   1         0.054016848993260         0.015641774106311         0.064100212361921
   6         0.010295163344013         0.023635842355416         0.008544666810796
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2520000000E+03, Etot,Ep,Ek (eV) =   -0.2193396304E+03  -0.2196210322E+03   0.2814017081E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2520000000E+03   0.43540E+03   0.30000E+03   0.43553E+03   0.10000E+03   0.10980E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.807568137514099         0.636663672965324         0.648500760940232     1  1  1
   1         0.656958990763679         0.653570044885394         0.740293098266828     1  1  1
   1         0.650804289085299         0.574555230764846         0.578073071526707     1  1  1
   1         0.679203648080380         0.755828340051424         0.588825547501045     1  1  1
   6         0.696441065948887         0.660042622998318         0.634760617584565     1  1  1
 Force (eV/Angstrom)
   1         1.147647839042604        -0.460254453493195         0.490527634530177
   1        -0.031986251013929        -0.348375903214882         0.914930770104924
   1        -0.288555592141732        -0.771729188230839        -0.224383373304245
   1         0.070242519210119        -0.402485255356659         0.180112340610110
   6        -0.894393312881863         1.973288892611384        -1.357494462050151
 Velocity (bohr/fs)
   1         0.007308231717363        -0.023912842811195         0.005568812195507
   1        -0.000007967392816        -0.022835960028790         0.000095600570581
   1         0.034612489136266         0.003850521885858         0.035598966640216
   1         0.054333922366235         0.018251972826046         0.064081796770403
   6         0.011379028560705         0.021287560028114         0.010224025418110
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2530000000E+03, Etot,Ep,Ek (eV) =   -0.2193393093E+03  -0.2196111976E+03   0.2718883147E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2530000000E+03   0.42068E+03   0.30000E+03   0.43538E+03   0.10000E+03   0.11022E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.807405610665999         0.635618536622361         0.648560684307753     1  1  1
   1         0.656973877699133         0.652528349888847         0.739860273309930     1  1  1
   1         0.652774005223712         0.575128339556584         0.580064277119022     1  1  1
   1         0.682045257508289         0.756986821445796         0.592130408764756     1  1  1
   6         0.697079141877764         0.661089854214867         0.635356174024444     1  1  1
 Force (eV/Angstrom)
   1         1.015869060444087        -0.520292394401031         0.393584259735717
   1        -0.040872746195741        -0.414017855537003         0.715601023473235
   1        -0.099706127415443        -0.715609762353271         0.047749645131821
   1         0.205632224301954        -0.777396560992205         0.451965991978781
   6        -1.075167843299811         2.421271807943946        -1.606500616402355
 Velocity (bohr/fs)
   1        -0.012259024148900        -0.015044591739916        -0.002427262923486
   1         0.000650983152428        -0.015940726739011        -0.014651237233455
   1         0.038124001531410         0.017302296546293         0.037196475471592
   1         0.051838859029951         0.028923047037635         0.058365160831843
   6         0.012873957283596         0.017952017491073         0.012473745546566
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2540000000E+03, Etot,Ep,Ek (eV) =   -0.2193410232E+03  -0.2196178543E+03   0.2768310621E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2540000000E+03   0.42833E+03   0.30000E+03   0.43531E+03   0.10000E+03   0.11065E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.806270698273169         0.635071421946804         0.648243870495550     1  1  1
   1         0.657027887853437         0.651882951023033         0.738742478096416     1  1  1
   1         0.654839159643293         0.576386426969757         0.582009776954069     1  1  1
   1         0.684690036645537         0.758889423522515         0.595002650102905     1  1  1
   6         0.697803586910011         0.661942582706683         0.636080781959553     1  1  1
 Force (eV/Angstrom)
   1         0.592798855215133        -0.497185120642375         0.250439944041727
   1         0.024318624890333        -0.441874186088050         0.314525333602337
   1         0.163879177919947        -0.496521098099799         0.405102022733054
   1         0.268442072155852        -0.780043561818986         0.536448055525845
   6        -1.040449440510872         2.212749463726723        -1.507384392781793
 Velocity (bohr/fs)
   1        -0.026808120907524        -0.005842332732950        -0.008251939579522
   1         0.000800701755181        -0.008199877302453        -0.023967894759107
   1         0.037543608330304         0.028265037209657         0.033100799372793
   1         0.047551241465878         0.043008829952786         0.049425757319941
   6         0.014479744965937         0.014434720513638         0.014837234552937
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2550000000E+03, Etot,Ep,Ek (eV) =   -0.2193427186E+03  -0.2196174293E+03   0.2747106207E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2550000000E+03   0.42505E+03   0.30000E+03   0.43521E+03   0.10000E+03   0.11107E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.804568361336970         0.635000210754475         0.647687336633892     1  1  1
   1         0.657058620323410         0.651660512249097         0.737323620571078     1  1  1
   1         0.656747449610656         0.578119782266602         0.583567514855630     1  1  1
   1         0.687077864172851         0.761538679979515         0.597361405643520     1  1  1
   6         0.698611612088222         0.662617559242509         0.636926479303400     1  1  1
 Force (eV/Angstrom)
   1        -0.082146720005800        -0.383780245058723         0.075329398579581
   1         0.145160775484629        -0.427534877100349        -0.209236496669008
   1         0.451465602926933        -0.188986686012663         0.782206221328673
   1         0.273719142738763        -0.387214368644996         0.446648687151119
   6        -0.780894944023603         1.385858158645209        -1.099046051865206
 Velocity (bohr/fs)
   1        -0.031426555360550         0.002125284586830        -0.011198259103057
   1        -0.000732101983021        -0.000336777367393        -0.024920146905889
   1         0.031978313797288         0.034464899208990         0.022362559144954
   1         0.042647832939176         0.053565731353802         0.040534444518172
   6         0.015862174765678         0.011703319216342         0.016815557350222
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2560000000E+03, Etot,Ep,Ek (eV) =   -0.2193411855E+03  -0.2195892927E+03   0.2481071615E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2560000000E+03   0.38389E+03   0.30000E+03   0.43470E+03   0.10000E+03   0.11146E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802944654891836         0.635296352380712         0.647058697792247     1  1  1
   1         0.656950405516377         0.651847308041454         0.736105043330586     1  1  1
   1         0.658223598622729         0.580034034815644         0.584376528288423     1  1  1
   1         0.689203688900711         0.764558576383575         0.599292630960142     1  1  1
   6         0.699482367189543         0.663181208670380         0.637860463906444     1  1  1
 Force (eV/Angstrom)
   1        -0.866258505340710        -0.207954317287390        -0.101751841392309
   1         0.273840286204754        -0.380289284768022        -0.713271373170495
   1         0.686366858965721         0.074186019645148         1.079419968195938
   1         0.254752879505395         0.192041615931810         0.278216266384406
   6        -0.342744837900289         0.323777524255630        -0.548178857847165
 Velocity (bohr/fs)
   1        -0.022848999200181         0.007477043840056        -0.010959289534919
   1        -0.004521626799886         0.006969337077092        -0.016576811324793
   1         0.021687541897113         0.035503178139450         0.005525659934042
   1         0.037868232058838         0.055330910628051         0.033978628837841
   6         0.016715035505193         0.010405678125063         0.018065827656814
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2570000000E+03, Etot,Ep,Ek (eV) =   -0.2193380205E+03  -0.2195564288E+03   0.2184083254E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2570000000E+03   0.33794E+03   0.30000E+03   0.43373E+03   0.10000E+03   0.11179E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802150127404299         0.635791546995143         0.646527455380489     1  1  1
   1         0.656580071951880         0.652398115120032         0.735569206415347     1  1  1
   1         0.659042760196136         0.581877276822153         0.584152325517831     1  1  1
   1         0.691085665255631         0.767394651369512         0.600957548849680     1  1  1
   6         0.700380655261199         0.663718848787579         0.638838484160976     1  1  1
 Force (eV/Angstrom)
   1        -1.468601444522057        -0.038255587150528        -0.243251127562624
   1         0.331643020552841        -0.318345009978154        -1.005133625034180
   1         0.777308690178045         0.140243892427749         1.177687394108655
   1         0.232712146682283         0.704491942546548         0.122615915273713
   6         0.129120935442806        -0.485182474642459        -0.058839113019406
 Velocity (bohr/fs)
   1        -0.001732084392771         0.009703812763417        -0.007839017458578
   1        -0.009997732296861         0.013287917720251        -0.001035231645100
   1         0.008449783513028         0.033563833475257        -0.014888045771847
   1         0.033459506203481         0.047222491629522         0.030353426806927
   6         0.016877179496852         0.010528187088846         0.018526564099097
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2580000000E+03, Etot,Ep,Ek (eV) =   -0.2193378814E+03  -0.2195639260E+03   0.2260445999E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2580000000E+03   0.34975E+03   0.30000E+03   0.43289E+03   0.10000E+03   0.11214E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.802761338974314         0.636323359694914         0.646229051913622     1  1  1
   1         0.655892291098402         0.653253640688417         0.735995479131716     1  1  1
   1         0.659117885196767         0.583586277971210         0.582800845381648     1  1  1
   1         0.692744890533342         0.769556389663855         0.602505099306535     1  1  1
   6         0.701268570943567         0.664295464005797         0.639821231009096     1  1  1
 Force (eV/Angstrom)
   1        -1.562558827386007         0.036714583096552        -0.323272568883049
   1         0.252985320907570        -0.257540995032399        -0.955836595414553
   1         0.677844730659054        -0.045760010428226         1.013096670872469
   1         0.215245717214826         1.002716859679334         0.026158961827324
   6         0.413351984884018        -0.729683961164103         0.232462799214499
 Velocity (bohr/fs)
   1         0.025682302167439         0.009717749895419        -0.002715270042839
   1        -0.015285221544917         0.018496339624658         0.016700153763142
   1        -0.004710899131485         0.032709303383645        -0.034701911037881
   1         0.029408090592973         0.031782172462976         0.029007878691542
   6         0.016465433790230         0.011450290331826         0.018394780917523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2590000000E+03, Etot,Ep,Ek (eV) =   -0.2193410667E+03  -0.2196142559E+03   0.2731891295E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2590000000E+03   0.42270E+03   0.30000E+03   0.43279E+03   0.10000E+03   0.11257E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.804868225209209         0.636820029351872         0.646240083574992     1  1  1
   1         0.654962353771557         0.654355683402068         0.737336674572575     1  1  1
   1         0.658544180103707         0.585339080407656         0.580479633420242     1  1  1
   1         0.694198083525855         0.770758331644110         0.604027610516368     1  1  1
   6         0.702123281726316         0.664930695327410         0.640785303932340     1  1  1
 Force (eV/Angstrom)
   1        -1.076399256306634        -0.009736359486351        -0.344670809022205
   1         0.044158610569997        -0.201020154380423        -0.599555730125069
   1         0.427736815539456        -0.382404259579429         0.634051059659555
   1         0.200632172419791         1.038781271575751        -0.001836509737820
   6         0.400400057518902        -0.439145475432831         0.311024875386298
 Velocity (bohr/fs)
   1         0.049549537988988         0.009473753740675         0.003325736146089
   1        -0.017972647438243         0.022643653353992         0.030767416012619
   1        -0.014709987652872         0.036581701988906        -0.049599026517081
   1         0.025646812334628         0.013318477405063         0.028787901836523
   6         0.015847782849216         0.012337450748981         0.017982264996020
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2600000000E+03, Etot,Ep,Ek (eV) =   -0.2193433655E+03  -0.2196619273E+03   0.3185618576E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2600000000E+03   0.49290E+03   0.30000E+03   0.43339E+03   0.10000E+03   0.11306E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.808005436234914         0.637326018610727         0.646581032669065     1  1  1
   1         0.653990148010457         0.655650141752665         0.739251762208732     1  1  1
   1         0.657561047149739         0.587457918575220         0.577551510480797     1  1  1
   1         0.695459232256105         0.770965956608571         0.605551879625513     1  1  1
   6         0.702945828048258         0.665601203560622         0.641724391975520     1  1  1
 Force (eV/Angstrom)
   1        -0.269477667411800        -0.119012285293738        -0.329640919305475
   1        -0.222122127513344        -0.140088459101256        -0.102975368334060
   1         0.115704154392803        -0.705335153746435         0.158904476086869
   1         0.185115794582672         0.818256113190784         0.032734873995778
   6         0.185242332592370         0.153734729090751         0.242205445819501
 Velocity (bohr/fs)
   1         0.061721903334110         0.010638180824856         0.009424338900215
   1        -0.016363111745817         0.025728704143180         0.037121240085275
   1        -0.019624970526081         0.046419422887419        -0.056770666295906
   1         0.022158034792831        -0.003476919788073         0.028508451188632
   6         0.015403270817908         0.012554082114394         0.017562354248416
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2610000000E+03, Etot,Ep,Ek (eV) =   -0.2193428300E+03  -0.2196722201E+03   0.3293901264E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2610000000E+03   0.50966E+03   0.30000E+03   0.43415E+03   0.10000E+03   0.11357E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.811400590137926         0.637945925922972         0.647237512649317     1  1  1
   1         0.653230556605251         0.657078692180596         0.741265417429562     1  1  1
   1         0.656467162671212         0.590251900552552         0.574471284852573     1  1  1
   1         0.696543188934975         0.770390350301075         0.607044815052473     1  1  1
   6         0.703753493703639         0.666259362158574         0.642644023459135     1  1  1
 Force (eV/Angstrom)
   1         0.515895639685679        -0.212899132062900        -0.294756266656636
   1        -0.456431358349759        -0.068430509700214         0.354944003229337
   1        -0.171232687198429        -0.888853506857693        -0.289637455330557
   1         0.165876392953275         0.384222173470401         0.115732098429145
   6        -0.060401277869710         0.791862260039271         0.118328383497058
 Velocity (bohr/fs)
   1         0.059493252605903         0.013640050433498         0.015071505096511
   1        -0.010226145734608         0.027614589118923         0.034842388114931
   1        -0.019122759977347         0.060837566525925        -0.055588292515684
   1         0.018983595091341        -0.014352360749180         0.027165687821349
   6         0.015308514441384         0.011836358729724         0.017288703249904
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2620000000E+03, Etot,Ep,Ek (eV) =   -0.2193407663E+03  -0.2196525331E+03   0.3117668118E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2620000000E+03   0.48239E+03   0.30000E+03   0.43463E+03   0.10000E+03   0.11405E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.814301930928449         0.638769619379086         0.648176132074578     1  1  1
   1         0.652907859355308         0.658572744001415         0.742939321759881     1  1  1
   1         0.655537181392714         0.593896689326848         0.571668298964926     1  1  1
   1         0.697468369435890         0.769446968163015         0.608426972206960     1  1  1
   6         0.704566011442576         0.666853909820039         0.643554149527898     1  1  1
 Force (eV/Angstrom)
   1         1.073779759050773        -0.249472551249093        -0.248233189474361
   1        -0.599392529972202         0.012692625925119         0.662444937980563
   1        -0.378432177615391        -0.884652564698258        -0.628623454940773
   1         0.138255315477710        -0.165506181524788         0.215714912260699
   6        -0.239817659728917         1.291517705324705         0.005382574230505
 Velocity (bohr/fs)
   1         0.045115927760990         0.017821827351823         0.019982404393539
   1        -0.000677074878073         0.028118693077403         0.025640930186461
   1        -0.014151487022161         0.076877490730233        -0.047283367239838
   1         0.016232970422162        -0.016330469530054         0.024168018394401
   6         0.015536385463091         0.010255039692666         0.017194804635249
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2630000000E+03, Etot,Ep,Ek (eV) =   -0.2193392662E+03  -0.2196342097E+03   0.2949435157E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2630000000E+03   0.45636E+03   0.30000E+03   0.43485E+03   0.10000E+03   0.11451E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.816175454299796         0.639832106900388         0.649352359253207     1  1  1
   1         0.653158898086172         0.660054646494673         0.743979136612574     1  1  1
   1         0.654969433785368         0.598388263774138         0.569467028775161     1  1  1
   1         0.698261212536753         0.768662007838106         0.609602647964747     1  1  1
   6         0.705397793928290         0.667344708818549         0.644463843210114     1  1  1
 Force (eV/Angstrom)
   1         1.330612836618153        -0.217937637327375        -0.194096101027138
   1        -0.622607612357052         0.098206850153217         0.768919129506172
   1        -0.477710327705524        -0.694154091098679        -0.810717645692892
   1         0.095659812296510        -0.664827013724129         0.279935941471692
   6        -0.328311631699348         1.482200584356779        -0.038010224395495
 Velocity (bohr/fs)
   1         0.023370146559298         0.022049173464323         0.023982914122138
   1         0.010374925436432         0.027115697249465         0.012695402951184
   1        -0.006408372344586         0.091156516609192        -0.034265694208669
   1         0.014117397783357        -0.008820779132192         0.019685258367145
   6         0.015967604769689         0.008149742719562         0.017219569548610
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2640000000E+03, Etot,Ep,Ek (eV) =   -0.2193398478E+03  -0.2196401539E+03   0.3003060612E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2640000000E+03   0.46465E+03   0.30000E+03   0.43515E+03   0.10000E+03   0.11497E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.816775320722289         0.641103203401372         0.650714374394357     1  1  1
   1         0.654005894175980         0.661442545808584         0.744282945344289     1  1  1
   1         0.654858948472266         0.603544279565577         0.568041774068322     1  1  1
   1         0.698962490472073         0.768513417103593         0.610510370229769     1  1  1
   6         0.706255949953197         0.667716441444042         0.645376590284432     1  1  1
 Force (eV/Angstrom)
   1         1.264336598825892        -0.121324028529969        -0.137899374411205
   1        -0.517660780462679         0.180480890594388         0.662055629841779
   1        -0.456725235530174        -0.351725296903872        -0.808288452234645
   1         0.031275489451561        -0.924208349815299         0.249973748528878
   6        -0.320915983849372         1.219172396682224         0.039285274835239
 Velocity (bohr/fs)
   1        -0.000099066727362         0.025117520110018         0.026985543967962
   1         0.020687728356442         0.024595192634367        -0.000246603307684
   1         0.002042839550596         0.100615647524764        -0.019623096975108
   1         0.012969370916381         0.005550757113396         0.014892654947817
   6         0.016460379013907         0.006099357003981         0.017218601764736
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2650000000E+03, Etot,Ep,Ek (eV) =   -0.2193422008E+03  -0.2196612877E+03   0.3190869063E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2650000000E+03   0.49371E+03   0.30000E+03   0.43573E+03   0.10000E+03   0.11547E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.816164969528905         0.642490430746541         0.652208386230283     1  1  1
   1         0.655348392963524         0.662657689581503         0.743953037242473     1  1  1
   1         0.655185638612414         0.609036965315520         0.567390209630762     1  1  1
   1         0.699633831641888         0.769249474671380         0.611178818685698     1  1  1
   6         0.707139885418920         0.667990236963798         0.646286181540814     1  1  1
 Force (eV/Angstrom)
   1         0.879571626660323         0.034253392753111        -0.083233396643246
   1        -0.295409042450105         0.250808530318003         0.362119800417159
   1        -0.324685643550293         0.087642509358841        -0.627997632652617
   1        -0.056515910820370        -0.846559452936736         0.099851172215200
   6        -0.200083217978248         0.474537835996180         0.251393403135602
 Velocity (bohr/fs)
   1        -0.019488978038813         0.025905003401269         0.028985510556004
   1         0.028041285551139         0.020694529573493        -0.009509439526145
   1         0.009110067271940         0.103004062181934        -0.006633054083920
   1         0.013197650059111         0.021565915896953         0.011728772227873
   6         0.016855825821421         0.004813803586592         0.016997971954148
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2660000000E+03, Etot,Ep,Ek (eV) =   -0.2193439187E+03  -0.2196611547E+03   0.3172360314E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2660000000E+03   0.49085E+03   0.30000E+03   0.43629E+03   0.10000E+03   0.11596E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.814712696114811         0.643844870889828         0.653782068719531     1  1  1
   1         0.656973656030291         0.663632760495750         0.743276509607592     1  1  1
   1         0.655823116469862         0.614445760028200         0.567339761856652     1  1  1
   1         0.700359269601209         0.770795855347572         0.611751690024195     1  1  1
   6         0.708039893731541         0.668225912474975         0.647175578161580     1  1  1
 Force (eV/Angstrom)
   1         0.196614340820522         0.238698756790687        -0.038001053922552
   1         0.015225132150852         0.302721512852423        -0.080752131501342
   1        -0.107286441787161         0.557348026456839        -0.303880569132276
   1        -0.155150967498233        -0.519897124977110        -0.127412306784208
   6         0.057265076123009        -0.578309905426567         0.548420585262890
 Velocity (bohr/fs)
   1        -0.029222207388847         0.023436372557370         0.030081977847103
   1         0.030575321806524         0.015688299214512        -0.012054181918254
   1         0.013016904478936         0.097170645836253         0.001795028550814
   1         0.015112005323660         0.033924407525339         0.011978040339531
   6         0.016964227097380         0.004892568263047         0.016390900221202
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2670000000E+03, Etot,Ep,Ek (eV) =   -0.2193421243E+03  -0.2196155118E+03   0.2733875520E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2670000000E+03   0.42300E+03   0.30000E+03   0.43615E+03   0.10000E+03   0.11638E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.813072224289775         0.644970829598168         0.655392125655997     1  1  1
   1         0.658584345665307         0.664318067665201         0.742677277569591     1  1  1
   1         0.656563288453158         0.619321063580046         0.567580187271080     1  1  1
   1         0.701233217406849         0.772839879340959         0.612446519880931     1  1  1
   6         0.708935301894233         0.668508044089088         0.648020919712699     1  1  1
 Force (eV/Angstrom)
   1        -0.640712299667669         0.458344152390157        -0.006108644213225
   1         0.336424142899799         0.332407243445463        -0.533772125809250
   1         0.124443395475896         0.954640466289836         0.059326677203936
   1        -0.245694266588792        -0.106972772695060        -0.360829475345898
   6         0.432777078261297        -1.639053938884220         0.835211974653835
 Velocity (bohr/fs)
   1        -0.025205701489352         0.017132184706126         0.030480914296276
   1         0.027394939281324         0.009944074667225        -0.006496308355226
   1         0.012861733746139         0.083495936056339         0.004006820183959
   1         0.018737325403209         0.039593937393822         0.016393791322482
   6         0.016592277188783         0.006575583227857         0.015340700764711
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2680000000E+03, Etot,Ep,Ek (eV) =   -0.2193381277E+03  -0.2195520042E+03   0.2138764641E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2680000000E+03   0.33092E+03   0.30000E+03   0.43510E+03   0.10000E+03   0.11671E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.812045039553388         0.645658063232922         0.657008029760726     1  1  1
   1         0.659873011541364         0.664685196034769         0.742588969940578     1  1  1
   1         0.657184343747494         0.623282589337115         0.567763825442372     1  1  1
   1         0.702342342719666         0.774986297217473         0.613486734177062     1  1  1
   6         0.709795944723826         0.668921842233185         0.648799168009659     1  1  1
 Force (eV/Angstrom)
   1        -1.314909033746816         0.629401565190299         0.021049148171829
   1         0.560138952229993         0.341559158970420        -0.815867562688652
   1         0.276475710156738         1.195292049318004         0.314656457626805
   1        -0.311110485985557         0.247089548278541        -0.538360259646798
   6         0.797275179370057        -2.417247145124169         1.010942192418615
 Velocity (bohr/fs)
   1        -0.007518692426690         0.007294406790743         0.030345789553872
   1         0.019286253147735         0.003848595105930         0.005710088145936
   1         0.009235745558366         0.064051539926096         0.000624446008542
   1         0.023773172853145         0.038326694785434         0.024526233283575
   6         0.015658647661810         0.009654381253573         0.013939439939385
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2690000000E+03, Etot,Ep,Ek (eV) =   -0.2193368445E+03  -0.2195285965E+03   0.1917519511E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2690000000E+03   0.29669E+03   0.30000E+03   0.43372E+03   0.10000E+03   0.11701E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.812276480152527         0.645742836365971         0.658603785710336     1  1  1
   1         0.660625514794306         0.664725385429832         0.743281607273140     1  1  1
   1         0.657540757667765         0.626099986627488         0.567646275790483     1  1  1
   1         0.703749261666689         0.776896202029110         0.615042264624380     1  1  1
   6         0.710592541792741         0.669529819797591         0.649496206501784     1  1  1
 Force (eV/Angstrom)
   1        -1.450096017211368         0.672775358966016         0.065978110609225
   1         0.595341683053927         0.332588704738866        -0.781652520768058
   1         0.275531379558103         1.238934764983391         0.343751436731770
   1        -0.342551737246351         0.467658413086772        -0.628947939601706
   6         0.927750454560120        -2.716380643242430         0.993013719649752
 Velocity (bohr/fs)
   1         0.017488535996828        -0.004482727496562         0.029558698572372
   1         0.008835867830904        -0.002248525625608         0.020158361802549
   1         0.004243289078361         0.042035932410734        -0.005330319464442
   1         0.029685017579259         0.031862379094975         0.035083589324982
   6         0.014349325349176         0.013550887645047         0.012418405041353
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2700000000E+03, Etot,Ep,Ek (eV) =   -0.2193399908E+03  -0.2195630030E+03   0.2230122055E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2700000000E+03   0.34506E+03   0.30000E+03   0.43283E+03   0.10000E+03   0.11735E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.813895946492889         0.645183631786357         0.660136387693039     1  1  1
   1         0.660808159519885         0.664447222331034         0.744722439074648     1  1  1
   1         0.657633434123205         0.627731480829320         0.567199688725138     1  1  1
   1         0.705484069679923         0.778358466196431         0.617199821364919     1  1  1
   6         0.711314611916481         0.670356006418406         0.650113475397809     1  1  1
 Force (eV/Angstrom)
   1        -0.964732782835838         0.561643788195910         0.142770302819298
   1         0.442770198163061         0.304222872612871        -0.445185920230522
   1         0.123544293438791         1.103708813873920         0.143417262236954
   1        -0.336910625124505         0.520972808292181        -0.622944665328661
   6         0.737328494585001        -2.497369909701137         0.774214771892114
 Velocity (bohr/fs)
   1         0.039328704203951        -0.015647047638671         0.027670738456044
   1        -0.000553012284800        -0.008007969924654         0.031254120604933
   1         0.000633973243859         0.020848620991150        -0.009736365280408
   1         0.035830203641434         0.022921011421496         0.046405942722621
   6         0.013085503538340         0.017508208508694         0.011077050078282
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2710000000E+03, Etot,Ep,Ek (eV) =   -0.2193427220E+03  -0.2196127585E+03   0.2700365280E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2710000000E+03   0.41782E+03   0.30000E+03   0.43268E+03   0.10000E+03   0.11777E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.816438850950509         0.644086824161040         0.661532330549006     1  1  1
   1         0.660566986494639         0.663877858392261         0.746589400945873     1  1  1
   1         0.657607854506330         0.628306509647971         0.566615823266253     1  1  1
   1         0.707541367110832         0.779322057407063         0.619953658090074     1  1  1
   6         0.711977451845267         0.671382808786082         0.650668550994359     1  1  1
 Force (eV/Angstrom)
   1        -0.138982709078054         0.345160192587713         0.231743497893880
   1         0.178679175015629         0.255976835676072         0.046386014435222
   1        -0.114292999821175         0.848246391742946        -0.189020169352895
   1        -0.299491400679949         0.407797856685198        -0.528784442241559
   6         0.373657603085316        -1.863350483051523         0.433966817235482
 Velocity (bohr/fs)
   1         0.049310915777598        -0.023848354278220         0.024283564838062
   1        -0.006173517904978        -0.013074521995912         0.034860942348729
   1         0.000550302795362         0.003194769081396        -0.009323923966917
   1         0.041585943878858         0.014521033937149         0.056822398513558
   6         0.012242247149511         0.020818065705645         0.010160020741880
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2720000000E+03, Etot,Ep,Ek (eV) =   -0.2193425254E+03  -0.2196364683E+03   0.2939428937E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2720000000E+03   0.45481E+03   0.30000E+03   0.43290E+03   0.10000E+03   0.11823E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.819114789066243         0.642659630667153         0.662706449514265     1  1  1
   1         0.660154782522890         0.663063474514906         0.748411962321334     1  1  1
   1         0.657691675662859         0.628069600627565         0.566212887109675     1  1  1
   1         0.709885336436902         0.779895306243412         0.623213645034716     1  1  1
   6         0.712610275556263         0.672559295606738         0.651188765685117     1  1  1
 Force (eV/Angstrom)
   1         0.647480393286627         0.105316044804515         0.300995560931026
   1        -0.093015478629677         0.190708686446026         0.508608051226295
   1        -0.349326708921975         0.536308718959389        -0.517701344203007
   1        -0.238771823420824         0.142776128150476        -0.364612568481406
   6         0.033527477012039        -0.980045678541429         0.070181148384935
 Velocity (bohr/fs)
   1         0.044711966586736        -0.027922546534734         0.019465372072176
   1        -0.006948276570386        -0.017114430306863         0.029841471093555
   1         0.004743367091634        -0.009327409099177        -0.002932200987900
   1         0.046454098239879         0.009541538728610         0.064902449981202
   6         0.011933187098311         0.022976249308719         0.009777364294769
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2730000000E+03, Etot,Ep,Ek (eV) =   -0.2193408281E+03  -0.2196345268E+03   0.2936987314E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2730000000E+03   0.45443E+03   0.30000E+03   0.43312E+03   0.10000E+03   0.11868E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821170961702897         0.641131629103030         0.663592456808567     1  1  1
   1         0.659831612571742         0.662066545093862         0.749747686232988     1  1  1
   1         0.658109870859677         0.627319339181995         0.566305492478273     1  1  1
   1         0.712457857136986         0.780331890377044         0.626822637579414     1  1  1
   6         0.713240405977885         0.673814510290252         0.651703342667401     1  1  1
 Force (eV/Angstrom)
   1         1.175886781615925        -0.097216138121659         0.330288679858042
   1        -0.297210391286418         0.116828552682869         0.815928271939209
   1        -0.512295903496608         0.224135522104651        -0.735796130627156
   1        -0.166690411018131        -0.215051740877433        -0.163561404335765
   6        -0.202679505058061        -0.028106556194854        -0.248841373574804
 Velocity (bohr/fs)
   1         0.028221089137188        -0.027995803622115         0.013755918049982
   1        -0.003419000028061        -0.019895855239511         0.017862114174417
   1         0.012536044893852        -0.016205010582418         0.008404667156524
   1         0.050121175343486         0.010195213034300         0.069679355246174
   6         0.012061576219140         0.023741453134975         0.009912970290773
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2740000000E+03, Etot,Ep,Ek (eV) =   -0.2193394010E+03  -0.2196335453E+03   0.2941443474E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2740000000E+03   0.45512E+03   0.30000E+03   0.43334E+03   0.10000E+03   0.11913E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.822101580512581         0.639696682412910         0.664162313183044     1  1  1
   1         0.659792931143264         0.660957787878998         0.750302407072431     1  1  1
   1         0.659018433516812         0.626354536167789         0.567102398774175     1  1  1
   1         0.715189933189655         0.780974321122547         0.630588190404807     1  1  1
   6         0.713886817808248         0.675071982796182         0.652237909278702     1  1  1
 Force (eV/Angstrom)
   1         1.386346273927001        -0.232690597916123         0.314857865548139
   1        -0.398964730042477         0.044833773197078         0.916625511988204
   1        -0.569573708645687        -0.052031035351240        -0.790999012219588
   1        -0.092307671824036        -0.535050704209528         0.029179981698098
   6        -0.327653650996030         0.779185799280487        -0.468789052904995
 Velocity (bohr/fs)
   1         0.005047768975603        -0.025012064730320         0.007921090724070
   1         0.002877339385789        -0.021357959878111         0.002192570201725
   1         0.022320678200735        -0.017761556098117         0.022213291079239
   1         0.052463602970026         0.016979281359538         0.070894726238214
   6         0.012464107648641         0.023171371860711         0.010457663373086
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2750000000E+03, Etot,Ep,Ek (eV) =   -0.2193398071E+03  -0.2196548112E+03   0.3150041640E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2750000000E+03   0.48740E+03   0.30000E+03   0.43388E+03   0.10000E+03   0.11962E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821705194564220         0.638484466173612         0.664430788947533     1  1  1
   1         0.660136137057807         0.659806115967082         0.749979737869697     1  1  1
   1         0.660472189705783         0.625439537039362         0.568656445960895     1  1  1
   1         0.718010365753261         0.782128900126848         0.634325812275804     1  1  1
   6         0.714559550321684         0.676266862675982         0.652810134094181     1  1  1
 Force (eV/Angstrom)
   1         1.276984939330432        -0.283422055767223         0.256351326291218
   1        -0.385749307076845        -0.013694482158643         0.801251155983369
   1        -0.507223111554487        -0.258870313931571        -0.663541688405015
   1        -0.016742759962350        -0.656665859048827         0.174007253127251
   6        -0.371169977236117         1.216728753239866        -0.565790510138272
 Velocity (bohr/fs)
   1        -0.019039902037632        -0.020344244315867         0.002754966802166
   1         0.009974441492921        -0.021639589513353        -0.013344231159455
   1         0.032059432218249        -0.014949705517229         0.035368432166312
   1         0.053449875691814         0.027757391259614         0.069057062472551
   6         0.012994526067384         0.021656440484433         0.011242925968287
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2760000000E+03, Etot,Ep,Ek (eV) =   -0.2193422152E+03  -0.2196904396E+03   0.3482243965E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2760000000E+03   0.53880E+03   0.30000E+03   0.43493E+03   0.10000E+03   0.12016E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.820086484062240         0.637543540320858         0.664453886312615     1  1  1
   1         0.660848580568707         0.658667552355254         0.748890114467732     1  1  1
   1         0.662411457700195         0.624772327474600         0.570845632430083     1  1  1
   1         0.720846824415506         0.783912036898995         0.637896875144065     1  1  1
   6         0.715262099219912         0.677364001749901         0.653427809319435     1  1  1
 Force (eV/Angstrom)
   1         0.859634794754778        -0.235671062228149         0.160017584094895
   1        -0.258503847999927        -0.048386995817173         0.484316215500601
   1        -0.325992618223352        -0.372135850670985        -0.356439634209164
   1         0.066554132256365        -0.495407225104234         0.261732479206787
   6        -0.347094250043082         1.156496595799702        -0.545413696247604
 Velocity (bohr/fs)
   1        -0.038363894854915        -0.015649468018700        -0.001010752340687
   1         0.015801188827792        -0.021078112889622        -0.024971145512245
   1         0.039595192803352        -0.009242766468638         0.044593336082309
   1         0.052999372223614         0.038176958039797         0.065116149953819
   6         0.013539700214739         0.019855124120613         0.012086347905153
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2770000000E+03, Etot,Ep,Ek (eV) =   -0.2193441407E+03  -0.2197039158E+03   0.3597751912E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2770000000E+03   0.55667E+03   0.30000E+03   0.43614E+03   0.10000E+03   0.12072E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.817644934790268         0.636828197806691         0.664323815526668     1  1  1
   1         0.661808462863639         0.657575304570059         0.747336905643816     1  1  1
   1         0.664662764442506         0.624461324763613         0.573376001401396     1  1  1
   1         0.723619577745372         0.786169375360321         0.641217408796231     1  1  1
   6         0.715992530480273         0.678368238515912         0.654089298068508     1  1  1
 Force (eV/Angstrom)
   1         0.172814370116675        -0.083843910325973         0.033610256886412
   1        -0.039364945900090        -0.054890891098990         0.018986900869886
   1        -0.049513310036334        -0.387088269674639         0.091188927325356
   1         0.159054703311066        -0.110688664046696         0.309936619758599
   6        -0.249695652557689         0.640781838274550        -0.448136994911814
 Velocity (bohr/fs)
   1        -0.047701560293416        -0.012759714200483        -0.002761959141157
   1         0.018495170513907        -0.020144048154979        -0.029523114049512
   1         0.042991339410434        -0.002376199987847         0.046992313622782
   1         0.050958923261887         0.043658603847750         0.059945866544918
   6         0.013992673388042         0.018490960765900         0.012840468924042
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2780000000E+03, Etot,Ep,Ek (eV) =   -0.2193431635E+03  -0.2196661916E+03   0.3230281331E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2780000000E+03   0.49981E+03   0.30000E+03   0.43678E+03   0.10000E+03   0.12122E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.815037968338105         0.636193110326946         0.664161573145755     1  1  1
   1         0.662806025117390         0.656535598112403         0.745765522639129     1  1  1
   1         0.666961465114632         0.624520841298287         0.575819084719250     1  1  1
   1         0.726240084589600         0.788532664540175         0.644241272433952     1  1  1
   6         0.716743019994572         0.679321000758042         0.654786786025219     1  1  1
 Force (eV/Angstrom)
   1        -0.652479713843151         0.143207407008976        -0.102138445996912
   1         0.216453744746631        -0.040681302742662        -0.485335839574247
   1         0.265180442500690        -0.333887690883584         0.590081393326755
   1         0.250101238086155         0.328785627045932         0.342761594902056
   6        -0.082166721648749        -0.098073258835199        -0.338139924740013
 Velocity (bohr/fs)
   1        -0.043363376240820        -0.013296608887549        -0.002142177243130
   1         0.016893545937320        -0.019279675165314        -0.025305366081491
   1         0.041040805091116         0.004144442904757         0.040830776044104
   1         0.047258439574230         0.041686093681699         0.054042740494575
   6         0.014244562289125         0.018079036190206         0.013437265803207
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2790000000E+03, Etot,Ep,Ek (eV) =   -0.2193392007E+03  -0.2195956779E+03   0.2564772166E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2790000000E+03   0.39684E+03   0.30000E+03   0.43638E+03   0.10000E+03   0.12161E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.813055552693398         0.635420945326195         0.664097097251012     1  1  1
   1         0.663596398767126         0.655534831624738         0.744658701036219     1  1  1
   1         0.669006336194860         0.624899953710837         0.577697344636699     1  1  1
   1         0.728621195592273         0.790581241515963         0.646937046130607     1  1  1
   6         0.717500110028148         0.680281641304459         0.655511437035862     1  1  1
 Force (eV/Angstrom)
   1        -1.334293881577471         0.341600699253230        -0.214243482873298
   1         0.412592263176269        -0.035596588609269        -0.859716272034336
   1         0.524863714430050        -0.288275157726918         0.994058848482831
   1         0.321223523316798         0.671116250485913         0.368800493037273
   6         0.076508919138118        -0.692302791153865        -0.282049729587376
 Velocity (bohr/fs)
   1        -0.025394620231032        -0.017681305056791         0.000719240735686
   1         0.011204334916321        -0.018589803495083        -0.013140460493028
   1         0.033895496372715         0.009771401331628         0.026503512204897
   1         0.042091270419344         0.032642792063180         0.047607238445692
   6         0.014248856652596         0.018678944375491         0.013907999765940
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2800000000E+03, Etot,Ep,Ek (eV) =   -0.2193372156E+03  -0.2195506830E+03   0.2134673319E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2800000000E+03   0.33029E+03   0.30000E+03   0.43532E+03   0.10000E+03   0.12194E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.812350317478128         0.634321801588755         0.664237694307017     1  1  1
   1         0.663991840857076         0.654568138040317         0.744374796193005     1  1  1
   1         0.670548809959589         0.625555001878489         0.578624095651559     1  1  1
   1         0.730694832804413         0.791987428870670         0.649279805563630     1  1  1
   6         0.718251054038303         0.681297895094618         0.656258745329647     1  1  1
 Force (eV/Angstrom)
   1        -1.546709835860441         0.362732532634552        -0.269079882289868
   1         0.456489647591401        -0.077174699933200        -0.952797456694705
   1         0.634756898699713        -0.335947365092432         1.153599312910793
   1         0.356011549942556         0.815796229960496         0.386071185211039
   6         0.103291446816843        -0.773069478916189        -0.313362323401402
 Velocity (bohr/fs)
   1         0.000661722062451        -0.024051427964881         0.005090508625729
   1         0.003344193809604        -0.017569878641340         0.003252256337411
   1         0.023407668313556         0.015416987841439         0.007079685764148
   1         0.035966228380977         0.019194874479297         0.040780036274087
   6         0.014112385271340         0.019791185591958         0.014359927129137
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2810000000E+03, Etot,Ep,Ek (eV) =   -0.2193395690E+03  -0.2195598277E+03   0.2202586830E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2810000000E+03   0.34080E+03   0.30000E+03   0.43437E+03   0.10000E+03   0.12229E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.813125586340448         0.632875451813577         0.664635853482103     1  1  1
   1         0.663950332997547         0.653675315750491         0.745002905023622     1  1  1
   1         0.671483697120151         0.626531617435410         0.578446626309717     1  1  1
   1         0.732427697274867         0.792612739543186         0.651253019299916     1  1  1
   6         0.718993700562905         0.682376250181940         0.657031226272586     1  1  1
 Force (eV/Angstrom)
   1        -1.196019671348149         0.139216045693925        -0.258229233784809
   1         0.324452674356486        -0.182122106383947        -0.735494288606988
   1         0.560204958319539        -0.503838872539762         1.009424639252814
   1         0.347048310240564         0.726492879291424         0.390323758998710
   6        -0.028805782331405        -0.186665273213003        -0.402893756996537
 Velocity (bohr/fs)
   1         0.025467486256958        -0.028591145804012         0.009859591962815
   1        -0.003718796192449        -0.015224749303217         0.018521486064738
   1         0.012600207363162         0.023012173341776        -0.012483111793329
   1         0.029607622087324         0.005246120195177         0.033758173616009
   6         0.014055849449168         0.020519639767047         0.014903577060580
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2820000000E+03, Etot,Ep,Ek (eV) =   -0.2193423903E+03  -0.2195898999E+03   0.2475096011E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2820000000E+03   0.38296E+03   0.30000E+03   0.43386E+03   0.10000E+03   0.12267E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.815045680146175         0.631295845031469         0.665281188581663     1  1  1
   1         0.663598260417842         0.652956819966432         0.746335025859645     1  1  1
   1         0.671882358476850         0.627990505418580         0.577302939995704     1  1  1
   1         0.733828368578561         0.792542654321015         0.652852616793917     1  1  1
   6         0.719738661079325         0.683469600241794         0.657836071997231     1  1  1
 Force (eV/Angstrom)
   1        -0.517573039142034        -0.233455644847583        -0.202750589478522
   1         0.083125800487713        -0.326467634544354        -0.325586629445024
   1         0.350405757049631        -0.730369855061679         0.634918490292195
   1         0.291966233058073         0.413330282747431         0.375530716631340
   6        -0.200167408391819         0.872070335048700        -0.482412253076307
 Velocity (bohr/fs)
   1         0.040965542696766        -0.027738825052641         0.014028780635720
   1        -0.007405012974370        -0.010624967533977         0.028118102492028
   1         0.004364471896332         0.034174590409598        -0.027354861930974
   1         0.023828253747768        -0.005062655973476         0.026831640948513
   6         0.014229643798487         0.019999406256888         0.015575538618541
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2830000000E+03, Etot,Ep,Ek (eV) =   -0.2193422179E+03  -0.2195991754E+03   0.2569574397E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2830000000E+03   0.39758E+03   0.30000E+03   0.43350E+03   0.10000E+03   0.12307E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.817461192664019         0.629939700999853         0.666120595683285     1  1  1
   1         0.663166620175397         0.652550817613873         0.747978796832835     1  1  1
   1         0.671945612932981         0.630148500321158         0.575551512402738     1  1  1
   1         0.734949571045543         0.792076931109861         0.654092757882882     1  1  1
   6         0.720499701205727         0.684492896185556         0.658679670288755     1  1  1
 Force (eV/Angstrom)
   1         0.171688344119292        -0.597580571440231        -0.129928372623491
   1        -0.167673474221557        -0.463449180418238         0.112163064053562
   1         0.094978970156366        -0.916444719481256         0.172679917926355
   1         0.202143994432702        -0.039015437919544         0.339462923984706
   6        -0.294771701627115         2.015419886613901        -0.498356812954400
 Velocity (bohr/fs)
   1         0.044093789270361        -0.020222776399593         0.017037592064148
   1        -0.006640347828819        -0.003480810520412         0.030048345566577
   1         0.000336328220527         0.049068692763047        -0.034658934616770
   1         0.019359427435506        -0.008448030196818         0.020365103288463
   6         0.014605310575489         0.017807754550170         0.016319958177553
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2840000000E+03, Etot,Ep,Ek (eV) =   -0.2193399057E+03  -0.2195881837E+03   0.2482780216E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2840000000E+03   0.38415E+03   0.30000E+03   0.43300E+03   0.10000E+03   0.12345E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.819712365828967         0.629155558550042         0.667084369670671     1  1  1
   1         0.662895476269455         0.652588426846019         0.749515205798079     1  1  1
   1         0.671917953922771         0.633183712212094         0.573634796326645     1  1  1
   1         0.735877282140659         0.791648553309973         0.655007966504556     1  1  1
   6         0.721284420581586         0.685354291818026         0.659563301986561     1  1  1
 Force (eV/Angstrom)
   1         0.676656967832707        -0.845439977377553        -0.057936852083142
   1        -0.347077727854273        -0.551590157091248         0.448409845102581
   1        -0.125573967384187        -0.985365644653980        -0.243401702233450
   1         0.102069553608713        -0.476961813589777         0.280412753995066
   6        -0.300741187353321         2.861655324966344        -0.432047186781141
 Velocity (bohr/fs)
   1         0.036421193883726        -0.007171825743422         0.018736680673569
   1        -0.001984840640096         0.005699397147983         0.024978418196120
   1         0.000613035159643         0.066269025246224        -0.034019313429071
   1         0.016608062593419        -0.003781434385226         0.014758830465181
   6         0.015057314474832         0.014105975707402         0.017026149837930
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2850000000E+03, Etot,Ep,Ek (eV) =   -0.2193385761E+03  -0.2195897568E+03   0.2511806894E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2850000000E+03   0.38864E+03   0.30000E+03   0.43256E+03   0.10000E+03   0.12384E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821315845821751         0.629180667651390         0.668103600566496     1  1  1
   1         0.662956553688687         0.653154015830927         0.750622398766429     1  1  1
   1         0.672010493780145         0.637162111907881         0.571951063324878     1  1  1
   1         0.736707292693106         0.791676721329800         0.655654765230545     1  1  1
   6         0.722093298740522         0.685985808361280         0.660481640384692     1  1  1
 Force (eV/Angstrom)
   1         0.926589721269230        -0.933435994370937         0.003854004521420
   1        -0.413146028558912        -0.567114305127578         0.617067677262296
   1        -0.267170603312361        -0.911957193030650        -0.531667951016207
   1         0.021694297172653        -0.707958219366092         0.194547966859647
   6        -0.266146722283827         3.125528353129622        -0.290575350085023
 Velocity (bohr/fs)
   1         0.021921127723005         0.008916664853442         0.019225816171640
   1         0.004890766738278         0.015817171802833         0.015342038048218
   1         0.004165091308004         0.083428771691785        -0.027009436952992
   1         0.015488718928570         0.006935206409865         0.010463195911278
   6         0.015487591552604         0.009561606612022         0.017574632012641
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2860000000E+03, Etot,Ep,Ek (eV) =   -0.2193395960E+03  -0.2196257460E+03   0.2861499933E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2860000000E+03   0.44275E+03   0.30000E+03   0.43266E+03   0.10000E+03   0.12428E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.822032398073607         0.630099257717166         0.669119142425583     1  1  1
   1         0.663413092729575         0.654262444217081         0.751138937178149     1  1  1
   1         0.672358768202882         0.642013433150791         0.570776240624935     1  1  1
   1         0.737516537556553         0.792382543946651         0.656115343469961     1  1  1
   6         0.722923556681147         0.686366248681320         0.661423320935961     1  1  1
 Force (eV/Angstrom)
   1         0.906783844295531        -0.853142425989290         0.051310416183990
   1        -0.351490483446583        -0.504396102395064         0.596470616652443
   1        -0.313323845216824        -0.707909018132789        -0.655789585771847
   1        -0.018040026485237        -0.619334961486532         0.082063687360820
   6        -0.223394509633045         2.690788811960168        -0.079291750126107
 Velocity (bohr/fs)
   1         0.005339750584533         0.025074817851750         0.018726898721579
   1         0.011806283912490         0.025508114504659         0.004366568290542
   1         0.009415192846851         0.098079147952062        -0.016269846493511
   1         0.015455669013609         0.018939496871127         0.007961467815230
   6         0.015859161252959         0.005146927959243         0.017855367114480
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2870000000E+03, Etot,Ep,Ek (eV) =   -0.2193422896E+03  -0.2196808758E+03   0.3385861417E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2870000000E+03   0.52388E+03   0.30000E+03   0.43357E+03   0.10000E+03   0.12481E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821880980685751         0.631834472085159         0.670085570172493     1  1  1
   1         0.664206076966524         0.655853678407532         0.751084536452067     1  1  1
   1         0.673006954877869         0.647542361895514         0.570229136927785     1  1  1
   1         0.738343050256638         0.793681191354951         0.656497370696806     1  1  1
   6         0.723771760083603         0.686530535757479         0.662371371057718     1  1  1
 Force (eV/Angstrom)
   1         0.612741344364578        -0.607331528362314         0.080522421646317
   1        -0.166646451458135        -0.371232649938577         0.393271175176995
   1        -0.266565322888975        -0.408698975210581        -0.609472371954731
   1        -0.025177069066250        -0.273712579978354        -0.052102849472517
   6        -0.157067943937385         1.666519230095633         0.185053537768991
 Velocity (bohr/fs)
   1        -0.008403122498085         0.038283620407251         0.017534577612364
   1         0.016492412309013         0.033427466484222        -0.004584843592053
   1         0.014659820115116         0.108177961746051        -0.004826578141617
   1         0.015846532596257         0.027016387672732         0.007690496333071
   6         0.016147938399096         0.001839660791575         0.017775092209771
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2880000000E+03, Etot,Ep,Ek (eV) =   -0.2193442074E+03  -0.2197139432E+03   0.3697358490E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2880000000E+03   0.57208E+03   0.30000E+03   0.43496E+03   0.10000E+03   0.12538E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821143049888716         0.634151021609458         0.670974922199821     1  1  1
   1         0.665158574478155         0.657800254911859         0.750653698229469     1  1  1
   1         0.673910296746370         0.653462495561339         0.570265417593323     1  1  1
   1         0.739193662340169         0.795241835280858         0.656929270549601     1  1  1
   6         0.724632580881168         0.686560949994574         0.663304555678955     1  1  1
 Force (eV/Angstrom)
   1         0.063928247850857        -0.216965505937872         0.089231360879109
   1         0.110325479309891        -0.190450381837286         0.052181231285698
   1        -0.145644967476817        -0.063305491536134        -0.416422306065030
   1        -0.022972191222417         0.150577401644166        -0.192897228955133
   6        -0.009802565246685         0.325072409173504         0.468475781359538
 Velocity (bohr/fs)
   1        -0.014523050218982         0.045738718624316         0.015999292310119
   1         0.017001789828977         0.038507434013528        -0.008613599371851
   1         0.018387927912290         0.112446859378901         0.004451807278627
   1         0.016282003609246         0.028130045505113         0.009906323361271
   6         0.016274595810265         0.000328010576262         0.017279052903070
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2890000000E+03, Etot,Ep,Ek (eV) =   -0.2193431129E+03  -0.2196964736E+03   0.3533607525E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2890000000E+03   0.54674E+03   0.30000E+03   0.43608E+03   0.10000E+03   0.12592E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.820343927244690         0.636675249593407         0.671778862347966     1  1  1
   1         0.666005468910143         0.659929129711800         0.750172912354182     1  1  1
   1         0.674953049358394         0.659443224974460         0.570700295919414     1  1  1
   1         0.740066263307450         0.796658347158234         0.657545810809668     1  1  1
   6         0.725494189126735         0.686565250901842         0.664200107261371     1  1  1
 Force (eV/Angstrom)
   1        -0.629283400454550         0.246755225682748         0.080235590758336
   1         0.405985163556634        -0.000666970728542        -0.325615138755800
   1         0.013539361564710         0.274810414965093        -0.134144644343606
   1        -0.032727131049006         0.484067144629632        -0.322023455221354
   6         0.238168954161602        -0.999497182963843         0.705012357628634
 Velocity (bohr/fs)
   1        -0.009409871334671         0.045469294766998         0.014466601160652
   1         0.012332178762920         0.040235935482144        -0.006140611418187
   1         0.019582715987605         0.110533968864993         0.009431238866478
   1         0.016785758810198         0.022390200244827         0.014563363378154
   6         0.016101262033317         0.000839909870480         0.016388356455570
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2900000000E+03, Etot,Ep,Ek (eV) =   -0.2193398678E+03  -0.2196444069E+03   0.3045390551E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2900000000E+03   0.47120E+03   0.30000E+03   0.43643E+03   0.10000E+03   0.12640E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.820147151995587         0.638963284524645         0.672506001329835     1  1  1
   1         0.666463756070004         0.662058642933286         0.750003803905052     1  1  1
   1         0.675982842151103         0.665160907026992         0.571263576928628     1  1  1
   1         0.740970190545401         0.797611512023238         0.658470590551686     1  1  1
   6         0.726336665067379         0.686649842227069         0.665039024630280     1  1  1
 Force (eV/Angstrom)
   1        -1.225193198515423         0.648405767431314         0.062865123215909
   1         0.621487514322079         0.158547774384370        -0.610827919067167
   1         0.175523212403366         0.570687172224724         0.175277888515395
   1        -0.066585977770388         0.614067935362338        -0.423874136593081
   6         0.490923426857114        -1.993750663371634         0.801711442772048
 Velocity (bohr/fs)
   1         0.007362365627588         0.037373289509117         0.013172371249324
   1         0.003039521613620         0.038808031645461         0.002328756637572
   1         0.017872798325097         0.102887128839488         0.009059222029674
   1         0.017683965342166         0.012458458971616         0.021309402215440
   6         0.015547869142416         0.003111833322146         0.015244728759820
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2910000000E+03, Etot,Ep,Ek (eV) =   -0.2193391155E+03  -0.2196067572E+03   0.2676417793E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2910000000E+03   0.41411E+03   0.30000E+03   0.43621E+03   0.10000E+03   0.12681E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821123126466038         0.640630668212606         0.673172966083091     1  1  1
   1         0.666327158023997         0.664036394899348         0.750419377342542     1  1  1
   1         0.676844624871302         0.670332329745085         0.571659082688314     1  1  1
   1         0.741937853598120         0.797976893671803         0.659801100814750     1  1  1
   6         0.727139704731664         0.686894593157339         0.665813539869879     1  1  1
 Force (eV/Angstrom)
   1        -1.305567921883721         0.791355293238502         0.073837876154273
   1         0.610080967348963         0.239674152904117        -0.599055539887161
   1         0.236262327899403         0.766932628951012         0.312152014411169
   1        -0.110674790023118         0.592362111417885        -0.489905439046188
   6         0.567223908090872        -2.378878759399840         0.708458603479052
 Velocity (bohr/fs)
   1         0.030251047657752         0.024351818279984         0.011936003478406
   1        -0.008099016570851         0.035206437248552         0.013271171376895
   1         0.014148532047795         0.090789442471707         0.004650813835731
   1         0.019287145238421         0.001547277544886         0.029573797453647
   6         0.014744718227757         0.006430729665194         0.014098485307818
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2920000000E+03, Etot,Ep,Ek (eV) =   -0.2193411515E+03  -0.2196028261E+03   0.2616746216E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2920000000E+03   0.40488E+03   0.30000E+03   0.43589E+03   0.10000E+03   0.12721E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823348784999462         0.641540569979074         0.673769253535285     1  1  1
   1         0.665606593070378         0.665784731785450         0.751408364195362     1  1  1
   1         0.677480258295928         0.674769647812084         0.571755797867215     1  1  1
   1         0.743011454089212         0.797775268826305         0.661600546480774     1  1  1
   6         0.727897178840155         0.687330441344429         0.666531144056252     1  1  1
 Force (eV/Angstrom)
   1        -0.856929413678727         0.674435763720330         0.103547364087425
   1         0.410809709416499         0.270135286323848        -0.363109158431289
   1         0.220681004357889         0.888987512579994         0.319194983564928
   1        -0.173791973785341         0.362160381758758        -0.516195037800507
   6         0.398219880588005        -2.191342655060526         0.462989592014524
 Velocity (bohr/fs)
   1         0.049809082395129         0.011094926843270         0.010331697829797
   1        -0.017332144857712         0.030595624297298         0.021973170812143
   1         0.010015850162674         0.075812987648950        -0.001059207774327
   1         0.021859916430645        -0.007085604342249         0.038673160376256
   6         0.014011930801734         0.009899601520737         0.013209337210372
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2930000000E+03, Etot,Ep,Ek (eV) =   -0.2193431424E+03  -0.2196060176E+03   0.2628751368E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2930000000E+03   0.40674E+03   0.30000E+03   0.43560E+03   0.10000E+03   0.12762E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.826394692723615         0.641804904700508         0.674266425890903     1  1  1
   1         0.664492802809850         0.667274496324218         0.752744917590531     1  1  1
   1         0.677904656801616         0.678356030812411         0.571546980965206     1  1  1
   1         0.744251407518570         0.797226985603455         0.663894091841890     1  1  1
   6         0.728622663623217         0.687942321861237         0.667211555913836     1  1  1
 Force (eV/Angstrom)
   1        -0.080131265150135         0.400377041025587         0.139045439019393
   1         0.083543960622539         0.272014840939576         0.016763773139762
   1         0.115284403983668         0.936185620937598         0.163658782170559
   1        -0.241047837041504         0.013860091966612        -0.504569451082833
   6         0.124196391671899        -1.616435803366654         0.189530313448613
 Velocity (bohr/fs)
   1         0.058284036332030         0.001374116636616         0.008137642654711
   1        -0.021803172910404         0.025692316049229         0.025105583955626
   1         0.006977315493131         0.059305776768258        -0.005426228518364
   1         0.025611806107997        -0.010486404595801         0.047905147396054
   6         0.013615408414878         0.012789766860383         0.012714064064944
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2940000000E+03, Etot,Ep,Ek (eV) =   -0.2193422644E+03  -0.2195893682E+03   0.2471037761E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2940000000E+03   0.38234E+03   0.30000E+03   0.43507E+03   0.10000E+03   0.12800E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.829517301754017         0.641686000220854         0.674630504543575     1  1  1
   1         0.663299044625481         0.668503889413967         0.754065424773337     1  1  1
   1         0.678218705566052         0.681046300917453         0.571181510572854     1  1  1
   1         0.745722090912502         0.796665435559513         0.666670608935930     1  1  1
   6         0.729338171609579         0.688684051974888         0.667876742647886     1  1  1
 Force (eV/Angstrom)
   1         0.674150533291665         0.123593154497139         0.158328931032051
   1        -0.248584569200530         0.273228581483274         0.383525968730163
   1        -0.036809407281870         0.921903927250974        -0.079352037233518
   1        -0.297999483949589        -0.356749398289306        -0.460590982688342
   6        -0.085861065012213        -0.956752730424042         0.001234657433507
 Velocity (bohr/fs)
   1         0.052911613767652        -0.003364768871753         0.005448132631357
   1        -0.020310514444397         0.020761031454930         0.021485287852708
   1         0.006267572786738         0.042500863610215        -0.006188714658328
   1         0.030487051989533        -0.007385248883907         0.056634240829100
   6         0.013586311282888         0.014742858510523         0.012569270371486
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2950000000E+03, Etot,Ep,Ek (eV) =   -0.2193402736E+03  -0.2195634819E+03   0.2232082648E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2950000000E+03   0.34536E+03   0.30000E+03   0.43417E+03   0.10000E+03   0.12835E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.831994616760738         0.641448792899287         0.674843031416747     1  1  1
   1         0.662343230533659         0.669471749267409         0.755018822529798     1  1  1
   1         0.678567988138608         0.682854128503675         0.570891995613101     1  1  1
   1         0.747478018145244         0.796445364522557         0.669888001759961     1  1  1
   6         0.730060576884811         0.689502638810017         0.668541830200904     1  1  1
 Force (eV/Angstrom)
   1         1.196927435321174        -0.067715302042628         0.151323811376955
   1        -0.496780546373256         0.287766456452333         0.631020017336684
   1        -0.188343526561867         0.850070099258192        -0.322659056003086
   1        -0.323040987478907        -0.619447549526147        -0.388544721526696
   6        -0.181906204891536        -0.448092480292376        -0.070860870121811
 Velocity (bohr/fs)
   1         0.035989230879744        -0.003870138733433         0.002647574687093
   1        -0.013569291422900         0.015687286271986         0.012309542148031
   1         0.008303898487086         0.026474795510954        -0.002552850328216
   1         0.036103859424977         0.001443660868682         0.064313984672791
   6         0.013789550964770         0.015809158711522         0.012622117791272
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2960000000E+03, Etot,Ep,Ek (eV) =   -0.2193392662E+03  -0.2195577679E+03   0.2185017416E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2960000000E+03   0.33808E+03   0.30000E+03   0.43321E+03   0.10000E+03   0.12869E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.833326237916237         0.641276402376881         0.674910711781166     1  1  1
   1         0.661862932668293         0.670164160292445         0.755368210609041     1  1  1
   1         0.679097552333868         0.683848272605762         0.570911328529665     1  1  1
   1         0.749543158837488         0.796818226045841         0.673477307939174     1  1  1
   6         0.730797594832765         0.690357221276889         0.669212610064992     1  1  1
 Force (eV/Angstrom)
   1         1.423877517006467        -0.146907947507164         0.119468412618274
   1        -0.618885724327288         0.317299226941484         0.715229565864081
   1        -0.301029777045269         0.725773011587647        -0.494109518311950
   1        -0.293540587632214        -0.655709817324259        -0.286071370976958
   6        -0.202081172021978        -0.239455802620355        -0.055023906692147
 Velocity (bohr/fs)
   1         0.012286175410231        -0.001929045488547         0.000198478618203
   1        -0.003478994746532         0.010214957839667         0.000133806400098
   1         0.012729883164197         0.012222572492810         0.004834159073437
   1         0.041680339759142         0.012976425171485         0.070415340154067
   6         0.014081003584646         0.016331018961088         0.012717666369717
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2970000000E+03, Etot,Ep,Ek (eV) =   -0.2193404536E+03  -0.2195873680E+03   0.2469144488E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2970000000E+03   0.38204E+03   0.30000E+03   0.43270E+03   0.10000E+03   0.12907E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.833294929567416         0.641244631517111         0.674864037489059     1  1  1
   1         0.661975029586478         0.670552853846750         0.755032983989313     1  1  1
   1         0.679915260951605         0.684147709867467         0.571403620975984     1  1  1
   1         0.751889275331949         0.797818730217900         0.677340440418183     1  1  1
   6         0.731550846124883         0.691231039422262         0.669887810044056     1  1  1
 Force (eV/Angstrom)
   1         1.341400218653800        -0.106581142875657         0.068251047639977
   1        -0.595209641055123         0.360059608957014         0.623269446476976
   1        -0.344001155323256         0.560367557043423        -0.538905814106089
   1        -0.202534955182604        -0.450526401374860        -0.149077079523075
   6        -0.192420699761502        -0.368112465413611        -0.008668409322043
 Velocity (bohr/fs)
   1        -0.012723519225286         0.000363557768679        -0.001499291669989
   1         0.007501513270816         0.004088796468594        -0.011971831719683
   1         0.018563664863939         0.000590474036655         0.014176945038267
   1         0.046166940754751         0.022981434674738         0.074350905008107
   6         0.014380436875921         0.016792173087808         0.012766009866104
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2980000000E+03, Etot,Ep,Ek (eV) =   -0.2193426232E+03  -0.2196366652E+03   0.2940420144E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2980000000E+03   0.45496E+03   0.30000E+03   0.43292E+03   0.10000E+03   0.12952E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.831979638633528         0.641314879674070         0.674752033584385     1  1  1
   1         0.662656858641984         0.670596899874495         0.754101166505835     1  1  1
   1         0.681062246012371         0.683910765686500         0.572411751775899     1  1  1
   1         0.754429257424241         0.799250476345516         0.681346268843770     1  1  1
   6         0.732319554727608         0.692134428340028         0.670563706363458     1  1  1
 Force (eV/Angstrom)
   1         0.967053414863434         0.052233710703329         0.003778004575558
   1        -0.436624215040484         0.411081238081664         0.377838976484268
   1        -0.308559397212171         0.370585450106602        -0.442362545646169
   1        -0.066388767334617        -0.089665323528220         0.018168406347565
   6        -0.150563685367404        -0.751857496952394         0.035913240249989
 Velocity (bohr/fs)
   1        -0.033601610315377         0.000855086219990        -0.002150736035799
   1         0.016833613740420        -0.002885547141346        -0.021026045563171
   1         0.024465545871996        -0.007829240962887         0.023051721599196
   1         0.048599137743020         0.027867030761611         0.075534867797465
   6         0.014640767562898         0.017642248375017         0.012745330599468
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.2990000000E+03, Etot,Ep,Ek (eV) =   -0.2193439139E+03  -0.2196729002E+03   0.3289862778E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.2990000000E+03   0.50903E+03   0.30000E+03   0.43368E+03   0.10000E+03   0.13003E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.829738688283274         0.641335129945266         0.674636413389797     1  1  1
   1         0.663756622539408         0.670247460689247         0.752807683160805     1  1  1
   1         0.682504582816017         0.683319098688586         0.573843310123385     1  1  1
   1         0.757032786562312         0.800768049739517         0.685334706548061     1  1  1
   6         0.733100358233083         0.693098214579270         0.671236717743194     1  1  1
 Force (eV/Angstrom)
   1         0.352679959717920         0.317546314344734        -0.065106042512125
   1        -0.176444198322415         0.463504827642944         0.028839349725270
   1        -0.199316444831529         0.172919386909972        -0.216626946831565
   1         0.086350350864244         0.296935803195169         0.202297882315980
   6        -0.058382429396827        -1.257327111133228         0.046528202831988
 Velocity (bohr/fs)
   1        -0.045537528459491        -0.002489274235925        -0.001596073666226
   1         0.022378320375547        -0.010795468866090        -0.024704121230661
   1         0.029058871004755        -0.012744801462081         0.029011747155525
   1         0.048418601407708         0.025992437357636         0.073540929002169
   6         0.014799361038159         0.019167251937761         0.012682756212867
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196756129E+03   0.3363236948E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3000000000E+03   0.52038E+03   0.30000E+03   0.43455E+03   0.10000E+03   0.13055E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.827160154175329         0.641051426234718         0.674583112422241     1  1  1
   1         0.665025278073147         0.669454356654008         0.751486594912855     1  1  1
   1         0.684137704473074         0.682561913988851         0.575482222863184     1  1  1
   1         0.759553661511736         0.802001397445402         0.689129505579660     1  1  1
   6         0.733885851646382         0.694163002923355         0.671905991474725     1  1  1
 Force (eV/Angstrom)
   1        -0.377903267300996         0.633677512973737        -0.127954151028693
   1         0.118449398897691         0.498533283524302        -0.334653902148308
   1        -0.034633451387767        -0.013969846169088         0.099438985504228
   1         0.209369779859210         0.565809635727299         0.358704197107039
   6         0.083933212998766        -1.688124314931700        -0.002237428572549
 Velocity (bohr/fs)
   1        -0.045582086828723        -0.011159078590149         0.000150901954350
   1         0.023040671002438        -0.019613656917969        -0.022070306349970
   1         0.031362375178221        -0.014267724029701         0.030252595352060
   1         0.046019351187152         0.018299073850843         0.068879171489548
   6         0.014868916928378         0.021531704841792         0.012725264314972
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3010000000E+03, Etot,Ep,Ek (eV) =   -0.2193369142E+03  -0.2196571500E+03   0.3202358029E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3010000000E+03   0.49549E+03   0.30000E+03   0.43516E+03   0.10000E+03   0.13105E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.824928917719099         0.640157636516150         0.674652336394394     1  1  1
   1         0.666187848243987         0.668177849658617         0.750478849243584     1  1  1
   1         0.685813905390949         0.681813584487060         0.577035529978544     1  1  1
   1         0.761888696770068         0.802698947442603         0.692602759297819     1  1  1
   6         0.734669309633488         0.695370215870780         0.672579473329473     1  1  1
 Force (eV/Angstrom)
   1        -0.940873843705732         0.859536283554348        -0.172367557858317
   1         0.338522694297445         0.486140506692060        -0.586300951574922
   1         0.131003931909766        -0.186686628201816         0.407297341395103
   1         0.289717479700299         0.681010221775112         0.477697698393281
   6         0.178481477820258        -1.840167702871454        -0.131478629787347
 Velocity (bohr/fs)
   1        -0.033654817313166        -0.024663986467979         0.002867068267347
   1         0.018907728997958        -0.028519232835835        -0.013741016540237
   1         0.030490782332898        -0.012452948940045         0.025669576209699
   1         0.041505511655920         0.007022599339978         0.061314594619284
   6         0.014669739940457         0.024209735459733         0.012826756962573
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3020000000E+03, Etot,Ep,Ek (eV) =   -0.2193364779E+03  -0.2196511990E+03   0.3147210743E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3020000000E+03   0.48696E+03   0.30000E+03   0.43568E+03   0.10000E+03   0.13154E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823598281705051         0.638441102322093         0.674886549859945     1  1  1
   1         0.667026385931395         0.666436011037505         0.750032308351949     1  1  1
   1         0.687364709902288         0.681243950631909         0.578198973810730     1  1  1
   1         0.763946415688838         0.802744637351478         0.695618762810458     1  1  1
   6         0.735438430058971         0.696725250979683         0.673263516969004     1  1  1
 Force (eV/Angstrom)
   1        -1.073137530193833         0.819859703880883        -0.190934343449367
   1         0.390341409208533         0.387166396809036        -0.624301979467910
   1         0.240194370921136        -0.342875980432589         0.598421473499725
   1         0.307644087247251         0.598972221837285         0.533481096573284
   6         0.132997273019053        -1.457109040548272        -0.314412763817312
 Velocity (bohr/fs)
   1        -0.015439717685331        -0.039852761279360         0.006152839347422
   1         0.012315744249228        -0.036417585575596        -0.002792094759325
   1         0.027133594704579        -0.007663484590212         0.016573665109939
   1         0.036102860709256        -0.004553803869273         0.052169302427509
   6         0.014433322538673         0.026712421753880         0.013165195730772
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3030000000E+03, Etot,Ep,Ek (eV) =   -0.2193389542E+03  -0.2196640877E+03   0.3251335668E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3030000000E+03   0.50307E+03   0.30000E+03   0.43635E+03   0.10000E+03   0.13204E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823294848371448         0.635939801905888         0.675303524867108     1  1  1
   1         0.667491290481814         0.664323578387771         0.750183346660251     1  1  1
   1         0.688685601383193         0.681002516207168         0.578789611153236     1  1  1
   1         0.765709658995534         0.802216993596707         0.698124120486056     1  1  1
   6         0.736196866705831         0.698197336837572         0.673972817640419     1  1  1
 Force (eV/Angstrom)
   1        -0.751617660101380         0.456690475222476        -0.184795287154808
   1         0.258169317757802         0.184399088064790        -0.441633797907949
   1         0.247920572772994        -0.487897639421818         0.590290231690737
   1         0.251271252839009         0.322395227163983         0.505957163753761
   6        -0.011402652168982        -0.470243645360793        -0.469872473369429
 Velocity (bohr/fs)
   1         0.001063713237842        -0.051398122439499         0.009551009160799
   1         0.006450490629265        -0.041586931879063         0.006848429933533
   1         0.022718990872423        -0.000149810908953         0.005822731714317
   1         0.031047924706842        -0.012886825268704         0.042768426288373
   6         0.014341030257884         0.028175313566233         0.013760480890783
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3040000000E+03, Etot,Ep,Ek (eV) =   -0.2193404655E+03  -0.2196632342E+03   0.3227686445E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3040000000E+03   0.49941E+03   0.30000E+03   0.43698E+03   0.10000E+03   0.13254E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823710860265882         0.633001359308851         0.675897385137304     1  1  1
   1         0.667709076459125         0.662034639715088         0.750757114961888     1  1  1
   1         0.689769184346109         0.681228095328124         0.578815225196143     1  1  1
   1         0.767232386527530         0.801380754501461         0.700145178116064     1  1  1
   6         0.736956219336971         0.699707197748229         0.674719863548056     1  1  1
 Force (eV/Angstrom)
   1        -0.225988123883780        -0.091073394615749        -0.160714226729874
   1         0.021190923133446        -0.095013808530817        -0.137190362811273
   1         0.162594901980043        -0.623326370895130         0.397303123036676
   1         0.133457386329308        -0.110747153603782         0.406304669479970
   6        -0.101856908707151         0.920680920063349        -0.503292381738617
 Velocity (bohr/fs)
   1         0.009905364771100        -0.054704832438855         0.012675862525251
   1         0.003923903795727        -0.042395349246052         0.012083425073647
   1         0.019006211308067         0.009900309124667        -0.003109249296950
   1         0.027568366158688        -0.014801010459463         0.034517757799421
   6         0.014426996093555         0.027833424400872         0.014499128730909
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3050000000E+03, Etot,Ep,Ek (eV) =   -0.2193391178E+03  -0.2196263975E+03   0.2872797058E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3050000000E+03   0.44450E+03   0.30000E+03   0.43706E+03   0.10000E+03   0.13298E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.824343187031495         0.630150091777856         0.676645080381897     1  1  1
   1         0.667906578574926         0.659836647855890         0.751462201295414     1  1  1
   1         0.690697132160275         0.682050319800640         0.578460542379188     1  1  1
   1         0.768627369216851         0.800650522110699         0.701777322644233     1  1  1
   6         0.737723754216057         0.701143099615141         0.675507339340213     1  1  1
 Force (eV/Angstrom)
   1         0.240582892445475        -0.629473116595937        -0.121130454854588
   1        -0.207397083974635        -0.389592169490804         0.160290987332828
   1         0.026300362039227        -0.725723604615347         0.097441835863597
   1        -0.017231935333634        -0.574104703664758         0.251006161833179
   6        -0.046615602505665         2.317093744307615        -0.380183065092036
 Velocity (bohr/fs)
   1         0.009773366924990        -0.048188073567331         0.015224919110119
   1         0.005607987517892        -0.038012481162831         0.011874498658147
   1         0.017297806828367         0.022101372150082        -0.007583816240080
   1         0.026517201206686        -0.008607080786513         0.028572914372026
   6         0.014539689127165         0.025375901145590         0.015169700861808
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3060000000E+03, Etot,Ep,Ek (eV) =   -0.2193365338E+03  -0.2195735140E+03   0.2369801260E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3060000000E+03   0.36667E+03   0.30000E+03   0.43635E+03   0.10000E+03   0.13335E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.824745228875526         0.627901353237267         0.677508721182777     1  1  1
   1         0.668302600297563         0.658011571964609         0.752013857777492     1  1  1
   1         0.691599905379738         0.683567203821396         0.578012588651311     1  1  1
   1         0.770038846241396         0.800469820300937         0.703169205141684     1  1  1
   6         0.738495033764235         0.702392867465521         0.676325355545806     1  1  1
 Force (eV/Angstrom)
   1         0.520209812126455        -1.022059281222445        -0.074581003692473
   1        -0.351800162325117        -0.639728288432710         0.364906507206393
   1        -0.100904977004934        -0.783142860245930        -0.190611661649463
   1        -0.125875781249777        -0.861880996132252         0.115090642941794
   6         0.056113093577846         3.302758798082281        -0.208150264364954
 Velocity (bohr/fs)
   1         0.002892613871904        -0.033251302328243         0.016994970541775
   1         0.010665473133397        -0.028703112341470         0.007124513225444
   1         0.017972545070617         0.035747845719560        -0.006741170721295
   1         0.027811494450935         0.004380245365128         0.025261865656598
   6         0.014532480378072         0.021110342314038         0.015616255359534
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3070000000E+03, Etot,Ep,Ek (eV) =   -0.2193353811E+03  -0.2195446071E+03   0.2092260257E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3070000000E+03   0.32373E+03   0.30000E+03   0.43523E+03   0.10000E+03   0.13367E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.824649328099551         0.626630925494415         0.678443750603241     1  1  1
   1         0.669035363639567         0.656798841270608         0.752216227302618     1  1  1
   1         0.692599264414097         0.685833708857708         0.577747087595399     1  1  1
   1         0.771570811028473         0.801114107315573         0.704450923365128     1  1  1
   6         0.739261805702174         0.703377322027547         0.677160092630667     1  1  1
 Force (eV/Angstrom)
   1         0.579850604904081        -1.214174001253616        -0.021921135195151
   1        -0.364924142686695        -0.801217849170130         0.429802529418134
   1        -0.179569626815490        -0.778129772309766        -0.385629710159753
   1        -0.131716221219067        -0.812463038166890         0.051826884914447
   6         0.098115078247415         3.600646570404251        -0.067342980552999
 Velocity (bohr/fs)
   1        -0.007056540513481        -0.013026385746707         0.017867754130248
   1         0.017147663249436        -0.015670923052509        -0.000062985546834
   1         0.020509210413164         0.049868290577402        -0.001529534812377
   1         0.030141205220750         0.019523329357240         0.023752231977794
   6         0.014415418705111         0.015870546160097         0.015825359181214
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3080000000E+03, Etot,Ep,Ek (eV) =   -0.2193366670E+03  -0.2195576140E+03   0.2209470437E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3080000000E+03   0.34186E+03   0.30000E+03   0.43429E+03   0.10000E+03   0.13402E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823998396790345         0.626522699942356         0.679399762841094     1  1  1
   1         0.670117430819132         0.656353032894699         0.752007191674295     1  1  1
   1         0.693770506731635         0.688845036403122         0.577850709658183     1  1  1
   1         0.773228854022385         0.802536080495388         0.705683033114723     1  1  1
   6         0.740020695976437         0.704072533735283         0.678000239431680     1  1  1
 Force (eV/Angstrom)
   1         0.427600520567890        -1.185972283092790         0.033484584341409
   1        -0.236750046569438        -0.850013788019026         0.347176323929926
   1        -0.192986814240452        -0.710300304380789        -0.449481243303233
   1        -0.027046323532681        -0.433405953706615         0.070200781670542
   6         0.033427783493698         3.172736028908912         0.003601486456798
 Velocity (bohr/fs)
   1        -0.016168118957607         0.008680991012590         0.017763172110022
   1         0.022589318367588        -0.000736871949412        -0.007090129189550
   1         0.023878681300355         0.063329933588628         0.006023366534040
   1         0.031577083690603         0.030791204059590         0.022648590691055
   6         0.014315575548837         0.010729439387624         0.015873740004559
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3090000000E+03, Etot,Ep,Ek (eV) =   -0.2193387941E+03  -0.2195940139E+03   0.2552198405E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3090000000E+03   0.39489E+03   0.30000E+03   0.43390E+03   0.10000E+03   0.13441E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.822938168081198         0.627549682016394         0.680323723777207     1  1  1
   1         0.671426114136506         0.656720854102046         0.751465840345054     1  1  1
   1         0.695126475207097         0.692536260379377         0.578384573255664     1  1  1
   1         0.774912785642170         0.804372908011058         0.706847946974628     1  1  1
   6         0.740776900969788         0.704512876988987         0.678840096922369     1  1  1
 Force (eV/Angstrom)
   1         0.074192915167722        -0.929522849424439         0.088012555709146
   1         0.022886148048334        -0.780173493780462         0.129296489792551
   1        -0.144542956483906        -0.591534756261397        -0.382400054139575
   1         0.131567531872164         0.094702512380588         0.124386350901320
   6        -0.078010005599608         2.200441744066720         0.041739249788052
 Velocity (bohr/fs)
   1        -0.020706433657796         0.027813928939545         0.016664329005560
   1         0.024523543898210         0.014006850024964        -0.011399439397221
   1         0.026931364359041         0.075103975997680         0.013547058260822
   1         0.030631774121949         0.033854502017088         0.020888707876079
   6         0.014349414175349         0.006651110689472         0.015839325653567
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3100000000E+03, Etot,Ep,Ek (eV) =   -0.2193400276E+03  -0.2196214037E+03   0.2813760786E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3100000000E+03   0.43536E+03   0.30000E+03   0.43391E+03   0.10000E+03   0.13485E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821806922229154         0.629466399409157         0.681163439469264     1  1  1
   1         0.672712890930291         0.657835454059996         0.750800726965611     1  1  1
   1         0.696620799585846         0.696793698908858         0.579284468558833     1  1  1
   1         0.776470781379930         0.806119086684594         0.707893798748396     1  1  1
   6         0.741539372570049         0.704776456975785         0.679676601465329     1  1  1
 Force (eV/Angstrom)
   1        -0.444995515338991        -0.468182108490665         0.138464837555070
   1         0.369475136593782        -0.612766103024829        -0.178557156422780
   1        -0.051785421185940        -0.433792429183261        -0.217176245885424
   1         0.277138543172849         0.572789738661061         0.162256141380565
   6        -0.142460598438000         0.935530651396494         0.093006376023969
 Velocity (bohr/fs)
   1        -0.017352824839142         0.040455036824377         0.014616024643816
   1         0.020974954261388         0.026604859082996        -0.010953916615159
   1         0.028706995323876         0.084377228907786         0.018969739672148
   1         0.026935359110632         0.027817575904803         0.018296258984206
   6         0.014516754924071         0.004270857000239         0.015737051547643
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3110000000E+03, Etot,Ep,Ek (eV) =   -0.2193389964E+03  -0.2196248692E+03   0.2858728630E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3110000000E+03   0.44232E+03   0.30000E+03   0.43400E+03   0.10000E+03   0.13529E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821101624192074         0.631831258725249         0.681870617207627     1  1  1
   1         0.673646007694501         0.659536591126008         0.750306527736990     1  1  1
   1         0.698164692749539         0.701466361706875         0.580392244041033     1  1  1
   1         0.777763501282682         0.807316993456039         0.708784339633620     1  1  1
   6         0.742313288145528         0.704964885027898         0.680505634730800     1  1  1
 Force (eV/Angstrom)
   1        -1.015574321441716         0.103723869755967         0.177826915643706
   1         0.706828388117060        -0.399056958767097        -0.483005555072280
   1         0.049248179422504        -0.272417157518020        -0.014364636402298
   1         0.345641864171909         0.837259928024588         0.139278154268464
   6        -0.079377388904147        -0.275194973423369         0.175668299235095
 Velocity (bohr/fs)
   1        -0.004143155104825         0.043751266038756         0.011755422230820
   1         0.011240661701540         0.035755978145743        -0.004970618379553
   1         0.028729942618067         0.090764321923547         0.021063839185907
   1         0.021302815365814         0.015064820140001         0.015569125807286
   6         0.014685133538802         0.003769651557263         0.015533123130443
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3120000000E+03, Etot,Ep,Ek (eV) =   -0.2193368607E+03  -0.2196232032E+03   0.2863425112E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3120000000E+03   0.44305E+03   0.30000E+03   0.43409E+03   0.10000E+03   0.13573E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.821368429576805         0.634096833994291         0.682407579778535     1  1  1
   1         0.673902551331352         0.661619703815984         0.750274659371731     1  1  1
   1         0.699661445765313         0.706399781049629         0.581513769292112     1  1  1
   1         0.778725374262870         0.807713478584780         0.709541564061850     1  1  1
   6         0.743093580170925         0.705175419715039         0.681320556419562     1  1  1
 Force (eV/Angstrom)
   1        -1.410416138628166         0.573298071657955         0.205297979772618
   1         0.898437166561147        -0.219392936086930        -0.656085412862144
   1         0.131177739895131        -0.101040047932500         0.156993983944368
   1         0.332808792317849         0.866664602886108         0.057323662538597
   6         0.053615113997087        -1.124803040306568         0.229964885880591
 Velocity (bohr/fs)
   1         0.017797961265730         0.037628151605093         0.008290368244357
   1        -0.003277663461133         0.041349355916881         0.005331535687193
   1         0.027098136493035         0.094141939494218         0.019773872401707
   1         0.015166779362898        -0.000345795455856         0.013791021807198
   6         0.014704687521477         0.004832272657474         0.015225240992596
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3130000000E+03, Etot,Ep,Ek (eV) =   -0.2193373049E+03  -0.2196463081E+03   0.3090031984E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3130000000E+03   0.47811E+03   0.30000E+03   0.43453E+03   0.10000E+03   0.13621E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.822985279291716         0.635813650787059         0.682748031996222     1  1  1
   1         0.673299114732925         0.663912818491427         0.750870793173697     1  1  1
   1         0.701032636006286         0.711429915496598         0.582485020569369     1  1  1
   1         0.779368684082303         0.807280396041081         0.710243918524064     1  1  1
   6         0.743869565250805         0.705476310741114         0.682117004842848     1  1  1
 Force (eV/Angstrom)
   1        -1.379988076081265         0.718485400874272         0.217342930140990
   1         0.836232934701593        -0.128079272986160        -0.602106520269654
   1         0.167574635225031         0.070390257638795         0.241078348622421
   1         0.230746123360194         0.645809356544295        -0.083896397395386
   6         0.148502302432332        -1.310415042084561         0.220126050127279
 Velocity (bohr/fs)
   1         0.043034904528096         0.025945017659227         0.004467923952015
   1        -0.018966347807909         0.044491960267678         0.016710861400017
   1         0.024396163531318         0.094419141992181         0.016173630967742
   1         0.010069882161689        -0.014024895888238         0.014031350644995
   6         0.014551277138525         0.006680642506994         0.014883614703897
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3140000000E+03, Etot,Ep,Ek (eV) =   -0.2193403830E+03  -0.2196865685E+03   0.3461854979E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3140000000E+03   0.53564E+03   0.30000E+03   0.43554E+03   0.10000E+03   0.13674E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.825923047724731         0.636842736409429         0.682880444485417     1  1  1
   1         0.671895239525435         0.666328530102322         0.752043260776442     1  1  1
   1         0.702243424519024         0.716392672688285         0.583225512676496     1  1  1
   1         0.779791124693690         0.806229147527565         0.711026578261100     1  1  1
   6         0.744633621020495         0.705882468468506         0.682895770362300     1  1  1
 Force (eV/Angstrom)
   1        -0.870423273730896         0.495968829186538         0.209166911717820
   1         0.517126424531654        -0.119755303838829        -0.327248221914513
   1         0.146681489108542         0.243317690292290         0.205293662419786
   1         0.055852868048528         0.226749683947174        -0.267492908159177
   6         0.149977910083420        -0.846563536211839         0.173198615567624
 Velocity (bohr/fs)
   1         0.063388050231077         0.014961264001882         0.000610488307713
   1        -0.031206385714431         0.046733423035263         0.025116121389045
   1         0.021553971730629         0.091581908002512         0.012136558110270
   1         0.007477826699937        -0.021916484813551         0.017209381956923
   6         0.014324725837235         0.008317824079770         0.014585074931053
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3150000000E+03, Etot,Ep,Ek (eV) =   -0.2193416645E+03  -0.2197004692E+03   0.3588046288E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3150000000E+03   0.55517E+03   0.30000E+03   0.43674E+03   0.10000E+03   0.13730E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.829693981613934         0.637397082777582         0.682812643296186     1  1  1
   1         0.669996373103434         0.668858870980799         0.753528968985598     1  1  1
   1         0.703313810134141         0.721122527221519         0.583769498562954     1  1  1
   1         0.780160103177292         0.804960855180815         0.712065281072328     1  1  1
   6         0.745385628943238         0.706356631330189         0.683660622696733     1  1  1
 Force (eV/Angstrom)
   1        -0.114469962131606         0.097854319628067         0.176349637155099
   1         0.067954741028351        -0.131959334896475         0.044981292713303
   1         0.084518625313212         0.409291197623228         0.081952513178649
   1        -0.156544689118469        -0.285249658727565        -0.462914952843070
   6         0.116107547430533        -0.090312551876296         0.154338972915253
 Velocity (bohr/fs)
   1         0.072295610856855         0.009590615177775        -0.002876196244770
   1        -0.036497970389254         0.049009977816317         0.027668996861187
   1         0.019462954185874         0.085679589840140         0.009538649392352
   1         0.008388502566154        -0.021387399981827         0.023815328740307
   6         0.014122762678115         0.009028928159720         0.014336468612172
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3160000000E+03, Etot,Ep,Ek (eV) =   -0.2193400286E+03  -0.2196685654E+03   0.3285368081E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3160000000E+03   0.50834E+03   0.30000E+03   0.43745E+03   0.10000E+03   0.13781E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.833574485664113         0.637857763407106         0.682576040984188     1  1  1
   1         0.668032460692295         0.671515522773490         0.754971621292650     1  1  1
   1         0.704303294880519         0.725460609960876         0.584235039852296     1  1  1
   1         0.780678925571621         0.803965602594392         0.713547084107897     1  1  1
   6         0.746128309852687         0.706838049072286         0.684413076856510     1  1  1
 Force (eV/Angstrom)
   1         0.612186296047585        -0.261798445828318         0.123639116385344
   1        -0.369044867633993        -0.108338710447713         0.387108890354746
   1         0.002995618586585         0.562858627198759        -0.082329176229054
   1        -0.338782604988286        -0.706001264145627        -0.614497551879551
   6         0.092528641351303         0.526319646707456         0.182157353794825
 Velocity (bohr/fs)
   1         0.067794170236326         0.011073356849861        -0.005589351246665
   1        -0.033774854361135         0.051183278768359         0.023761091555987
   1         0.018671458818893         0.076887283033039         0.009542056004190
   1         0.012868336258985        -0.012422339232761         0.033559651125041
   6         0.013964404441680         0.008697991733907         0.014081062466307
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3170000000E+03, Etot,Ep,Ek (eV) =   -0.2193377901E+03  -0.2196183610E+03   0.2805708765E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3170000000E+03   0.43412E+03   0.30000E+03   0.43742E+03   0.10000E+03   0.13824E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.836869007595003         0.638569036395694         0.682221091835753     1  1  1
   1         0.666421796459112         0.674275875919116         0.756043734616012     1  1  1
   1         0.705289912233525         0.729259926815802         0.584779386279025     1  1  1
   1         0.781522029234791         0.803646131415777         0.715617081587009     1  1  1
   6         0.746863557861461         0.707277187131025         0.685150898168571     1  1  1
 Force (eV/Angstrom)
   1         1.121791071342795        -0.464139124503449         0.059711940114605
   1        -0.680076631515044        -0.024679816469125         0.606768775786743
   1        -0.077320116413495         0.656703025152482        -0.231819797778636
   1        -0.406089254677688        -0.818555718753231        -0.645750573294429
   6         0.045677738761692         0.652244980063985         0.213957991716895
 Velocity (bohr/fs)
   1         0.052111751105657         0.017638873479283        -0.007247612865391
   1        -0.024286401179412         0.052386323473835         0.014772274044200
   1         0.019343663628781         0.065857336882907         0.012383278717075
   1         0.019605098180799         0.001366042348246         0.044957573427431
   6         0.013859503567356         0.007803442150202         0.013780404522416
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3180000000E+03, Etot,Ep,Ek (eV) =   -0.2193373377E+03  -0.2195872737E+03   0.2499360001E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3180000000E+03   0.38672E+03   0.30000E+03   0.43691E+03   0.10000E+03   0.13863E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839089755882757         0.639724581380532         0.681808986672163     1  1  1
   1         0.665462098685628         0.677059852480118         0.756535051447442     1  1  1
   1         0.706350540073163         0.732430650327646         0.585545629630386     1  1  1
   1         0.782753839805666         0.804110178290292         0.718305188768861     1  1  1
   6         0.747595136540496         0.707663929822420         0.685871532061925     1  1  1
 Force (eV/Angstrom)
   1         1.363743881567661        -0.489000101875018        -0.004316689220054
   1        -0.824185030110349         0.111274445124171         0.675393199184097
   1        -0.132098916311623         0.704536277640660        -0.317193485217300
   1        -0.342523399879513        -0.594486755030330        -0.537181205768476
   6        -0.064297571459782         0.269236196301620         0.184695848134845
 Velocity (bohr/fs)
   1         0.029632103084568         0.026259244839979        -0.007748617987323
   1        -0.010681574320968         0.051603145280986         0.003176158741288
   1         0.021237688952813         0.053546031277074         0.017348658643114
   1         0.026375692558831         0.014145865626252         0.055656232078421
   6         0.013873636321055         0.007104023056853         0.013477819820329
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3190000000E+03, Etot,Ep,Ek (eV) =   -0.2193380438E+03  -0.2195850033E+03   0.2469595320E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3190000000E+03   0.38211E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.13901E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.840005134326319         0.641348195183439         0.681401013425138     1  1  1
   1         0.665291307318165         0.679737317615435         0.756379884780685     1  1  1
   1         0.707537612433751         0.734926994710532         0.586615489236951     1  1  1
   1         0.784313512318345         0.805143265358700         0.721507483516541     1  1  1
   6         0.748331880295506         0.708029044552177         0.686577329188258     1  1  1
 Force (eV/Angstrom)
   1         1.327776302660769        -0.333175606241442        -0.061215246855882
   1        -0.781688360248718         0.294090390582879         0.584581352500047
   1        -0.148751601982325         0.682385390134167        -0.305899954871799
   1        -0.184048340761902        -0.151554954896514        -0.316991514662407
   6        -0.215465020952982        -0.486676763253762         0.097197294285911
 Velocity (bohr/fs)
   1         0.005289485688558         0.033695157381988        -0.007155934768203
   1         0.003842248222518         0.047936949069925        -0.008219289310739
   1         0.023777754136928         0.041002449506924         0.022984033515252
   1         0.031138106933093         0.020893207894993         0.063381531649049
   6         0.014085980646427         0.007269063958496         0.013263858373096
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3200000000E+03, Etot,Ep,Ek (eV) =   -0.2193401280E+03  -0.2195966614E+03   0.2565334212E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3200000000E+03   0.39693E+03   0.30000E+03   0.43597E+03   0.10000E+03   0.13941E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839649570939268         0.643290723259829         0.681051635152088     1  1  1
   1         0.665868744725047         0.682133280679488         0.755665159329213     1  1  1
   1         0.708867069195198         0.736770162699788         0.587978154979496     1  1  1
   1         0.786049355120146         0.806321420185456         0.725013201194068     1  1  1
   6         0.749085932530102         0.708433254420368         0.687275318377245     1  1  1
 Force (eV/Angstrom)
   1         1.001859597847310        -0.011254205719043        -0.098688035813302
   1        -0.562071523074703         0.491112926015676         0.355165776419607
   1        -0.123236769212184         0.590134521253658        -0.193223915799155
   1        -0.003095946779101         0.304593009004829        -0.051698492683856
   6        -0.316098352373470        -1.371047948679975        -0.008377624064144
 Velocity (bohr/fs)
   1        -0.015780181828847         0.036810245718112        -0.005709739248960
   1         0.015995466654066         0.040835421826682        -0.016718540010153
   1         0.026237668387227         0.029493538849953         0.027498204164298
   1         0.032830675250490         0.019509102800772         0.066716033778795
   6         0.014489445830704         0.008679107014219         0.013196442809098
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3210000000E+03, Etot,Ep,Ek (eV) =   -0.2193407427E+03  -0.2195970626E+03   0.2563199215E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3210000000E+03   0.39660E+03   0.30000E+03   0.43558E+03   0.10000E+03   0.13980E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.838335031805508         0.645244023814076         0.680796720647254     1  1  1
   1         0.666984194603638         0.684059152539190         0.754610470706875     1  1  1
   1         0.710314487668078         0.738048456434814         0.589525773832570     1  1  1
   1         0.787788161349039         0.807208019879257         0.728568404448947     1  1  1
   6         0.749865377201275         0.708947601680355         0.687973980547555     1  1  1
 Force (eV/Angstrom)
   1         0.434170366905984         0.453159565458964        -0.110157663704289
   1        -0.204933976009832         0.689666257175147         0.030359811237720
   1        -0.057418781836641         0.442499394911284         0.008312282414081
   1         0.142753813676901         0.640109177383533         0.189509331453454
   6        -0.314977268228290        -2.219728050608360        -0.112866585834662
 Velocity (bohr/fs)
   1        -0.028767908321122         0.032813570099468        -0.003820899258850
   1         0.022932409395294         0.030156231659721        -0.020205306311111
   1         0.027871551345050         0.020154202485825         0.029170579935411
   1         0.031567583099015         0.010965037624824         0.065469646498904
   6         0.014968442417630         0.011404563983126         0.013288469122317
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3220000000E+03, Etot,Ep,Ek (eV) =   -0.2193391160E+03  -0.2195785907E+03   0.2394747205E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3220000000E+03   0.37053E+03   0.30000E+03   0.43492E+03   0.10000E+03   0.14018E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.836604906642831         0.646763561959302         0.680647248589679     1  1  1
   1         0.668295806412596         0.685324878790290         0.753526721802324     1  1  1
   1         0.711816867154762         0.738903191630734         0.591065436204265     1  1  1
   1         0.789390324234532         0.807481909790496         0.731942210177636     1  1  1
   6         0.750670124251429         0.709640261491867         0.688681709382089     1  1  1
 Force (eV/Angstrom)
   1        -0.240305924652630         0.965604326253961        -0.094138998742517
   1         0.196160113434667         0.854286783933406        -0.302675181405365
   1         0.032431011581321         0.262913703313356         0.253845751083624
   1         0.223734710748658         0.792401585806895         0.363750275815333
   6        -0.208849103630924        -2.868217593539272        -0.216117271726661
 Velocity (bohr/fs)
   1        -0.030521254988228         0.019982001236037        -0.001973201620034
   1         0.023011761867181         0.016192428461312        -0.017742434620277
   1         0.028097545463344         0.013774313062429         0.026799573117732
   1         0.028252991597009        -0.001990860543187         0.060465862013345
   6         0.015366035092853         0.015266396889443         0.013538173182784
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3230000000E+03, Etot,Ep,Ek (eV) =   -0.2193364188E+03  -0.2195651591E+03   0.2287402977E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3230000000E+03   0.35392E+03   0.30000E+03   0.43411E+03   0.10000E+03   0.14053E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.835104801289345         0.647358827749615         0.680587885981379     1  1  1
   1         0.669419654595134         0.685772885364616         0.752732692294305     1  1  1
   1         0.713288203815071         0.739506266947868         0.592362118502488     1  1  1
   1         0.790778329206316         0.806997316273442         0.734967835689143     1  1  1
   6         0.751491648319174         0.710563327544942         0.689406799092042     1  1  1
 Force (eV/Angstrom)
   1        -0.739791491440160         1.329275605189718        -0.069832277076023
   1         0.491405294849317         0.943719305653450        -0.521091703551413
   1         0.117014789475718         0.084706317122829         0.468318510420512
   1         0.230239096918454         0.750824057817361         0.449419789941789
   6        -0.089286552503907        -3.099243596076076        -0.315460188960403
 Velocity (bohr/fs)
   1        -0.021657068663129        -0.000773326726302        -0.000490214401668
   1         0.016793290325833        -0.000069078537959        -0.010292131174102
   1         0.026745929384858         0.010630371877720         0.020268183006717
   1         0.024147166653691        -0.015948085021229         0.053111398203411
   6         0.015592324870286         0.019795796297578         0.013941649059594
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3240000000E+03, Etot,Ep,Ek (eV) =   -0.2193371617E+03  -0.2195927267E+03   0.2555650638E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3240000000E+03   0.39543E+03   0.30000E+03   0.43373E+03   0.10000E+03   0.14092E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834312821205543         0.646681716583310         0.680595366531738     1  1  1
   1         0.670073131719115         0.685317567832683         0.752437449549012     1  1  1
   1         0.714647534416493         0.740028261738461         0.593210528314034     1  1  1
   1         0.791945950293609         0.805794037161083         0.737563278488849     1  1  1
   6         0.752320344847973         0.711735358345416         0.690157229974388     1  1  1
 Force (eV/Angstrom)
   1        -0.799599627237968         1.330886756583541        -0.068967442057616
   1         0.552000314685991         0.915100444557412        -0.533022639758774
   1         0.166627912250699        -0.055232507639355         0.576236091748799
   1         0.151352287911453         0.514413883372881         0.415830003719701
   6        -0.062189602670136        -2.704985599787285        -0.389756814692324
 Velocity (bohr/fs)
   1        -0.007734524353642        -0.024832338047623         0.000765116499190
   1         0.007356532730403        -0.016880595781142        -0.000758521765855
   1         0.024180611165899         0.010363805172531         0.010821033704681
   1         0.020695982026892        -0.027391136163028         0.045285915488290
   6         0.015707297718168         0.024201299986512         0.014476920153525
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3250000000E+03, Etot,Ep,Ek (eV) =   -0.2193406728E+03  -0.2196537532E+03   0.3130803686E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3250000000E+03   0.48442E+03   0.30000E+03   0.43423E+03   0.10000E+03   0.14141E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834286214484681         0.644730686273124         0.680668862424354     1  1  1
   1         0.670198236489229         0.683986320046634         0.752652413807847     1  1  1
   1         0.715847369488884         0.740603124850493         0.593507367388970     1  1  1
   1         0.792968697614530         0.804098363267075         0.739760690577289     1  1  1
   6         0.753154037117906         0.713124682829232         0.690938970337228     1  1  1
 Force (eV/Angstrom)
   1        -0.407409148794923         0.915004134554124        -0.106080741174169
   1         0.341203094232041         0.746455190623418        -0.326191922463408
   1         0.152388679189283        -0.133319124111652         0.508657391367088
   1        -0.004546021193355         0.109527253009469         0.266520720845529
   6        -0.074247448341971        -1.644365750821206        -0.346684280151634
 Velocity (bohr/fs)
   1         0.003181891209862        -0.045144599867729         0.002348285362365
   1        -0.000721767765915        -0.031908019073896         0.007012377175128
   1         0.021295364800701         0.012069101777031         0.001009051937030
   1         0.019368238395989        -0.033034177760705         0.039114606532365
   6         0.015810855643132         0.027502527896884         0.015035890836889
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3260000000E+03, Etot,Ep,Ek (eV) =   -0.2193429239E+03  -0.2196973425E+03   0.3544185851E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3260000000E+03   0.54838E+03   0.30000E+03   0.43538E+03   0.10000E+03   0.14196E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834649578068561         0.641903817896346         0.680843898351321     1  1  1
   1         0.669996743108491         0.681940568526378         0.753179607587751     1  1  1
   1         0.716901338765580         0.741305600461193         0.593317321771926     1  1  1
   1         0.793995796367605         0.802297850352246         0.741702990165099     1  1  1
   6         0.753993693745481         0.714646100545185         0.691748560128989     1  1  1
 Force (eV/Angstrom)
   1         0.156473438559067         0.266190516915558        -0.159878079420406
   1        -0.028492635070269         0.460914401611866        -0.005043665103987
   1         0.078201841611551        -0.155165883066991         0.277761473452054
   1        -0.212354488932077        -0.388081587597213         0.024011503745711
   6         0.011573037172580        -0.191269344605842        -0.142311319787690
 Velocity (bohr/fs)
   1         0.005451401214305        -0.055827547608351         0.004753667217112
   1        -0.003549980278573        -0.042827697927349         0.010008134451385
   1         0.019209860535901         0.014678214721970        -0.006103468954128
   1         0.021329927616052        -0.030514879696138         0.036486978166107
   6         0.015858426533304         0.028895804576964         0.015407046393762
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3270000000E+03, Etot,Ep,Ek (eV) =   -0.2193413059E+03  -0.2196909247E+03   0.3496188190E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3270000000E+03   0.54095E+03   0.30000E+03   0.43643E+03   0.10000E+03   0.14250E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834863165942446         0.638822153088737         0.681171968896035     1  1  1
   1         0.669822522756879         0.679453631700911         0.753711629142446     1  1  1
   1         0.717880453572034         0.742156600195331         0.592861404053659     1  1  1
   1         0.795226159934461         0.800868807482769         0.743622306043632     1  1  1
   6         0.754832420701608         0.716182883082453         0.692569581904291     1  1  1
 Force (eV/Angstrom)
   1         0.614162383077448        -0.379809356745434        -0.199292008570608
   1        -0.398040697223869         0.114059314248635         0.300449580470625
   1        -0.027144940423848        -0.147260118009410        -0.040127826984382
   1        -0.401402213958454        -0.817965660151494        -0.225730954934940
   6         0.217990403477710         1.219214112282208         0.160387344405832
 Velocity (bohr/fs)
   1        -0.001518374850419        -0.054799957340529         0.008002069396404
   1         0.000307667817667        -0.048027868916208         0.007336427504350
   1         0.018748092268912         0.017413412651359        -0.008252672579008
   1         0.026880859271794        -0.019607160376220         0.038311367019070
   6         0.015684184174758         0.028115577898589         0.015393326399177
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3280000000E+03, Etot,Ep,Ek (eV) =   -0.2193390216E+03  -0.2196557908E+03   0.3167692093E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3280000000E+03   0.49013E+03   0.30000E+03   0.43697E+03   0.10000E+03   0.14299E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834488880194941         0.636104040182287         0.681690800903876     1  1  1
   1         0.670029305268005         0.676857517784877         0.753956061636358     1  1  1
   1         0.718885551400029         0.743148556688212         0.592443896520739     1  1  1
   1         0.796840743993577         0.800222717864836         0.745757690632321     1  1  1
   6         0.755653636312127         0.717621725162935         0.693377719634359     1  1  1
 Force (eV/Angstrom)
   1         0.851966455513902        -0.883061218810736        -0.209458976281452
   1        -0.657536048266503        -0.231002961167525         0.506183673390560
   1        -0.134044165800524        -0.135440360318489        -0.357347595158928
   1        -0.464689034247869        -0.969783513323551        -0.339361287222859
   6         0.403280725265765         2.211256807312463         0.393527952833835
 Velocity (bohr/fs)
   1        -0.014778321248078        -0.043378317101091         0.011698890580507
   1         0.009854503467709        -0.046970208464497         0.000041083857031
   1         0.020205917019481         0.019970209223768        -0.004657829715763
   1         0.034713952260901        -0.003438418865403         0.043422168091604
   6         0.015212629355479         0.025511795073847         0.014972895743702
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3290000000E+03, Etot,Ep,Ek (eV) =   -0.2193387982E+03  -0.2196316538E+03   0.2928556466E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3290000000E+03   0.45313E+03   0.30000E+03   0.43713E+03   0.10000E+03   0.14344E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.833299095779158         0.634231189719314         0.682410126153100     1  1  1
   1         0.670865478488396         0.674482518920945         0.753715977270619     1  1  1
   1         0.720018955733514         0.744270156118037         0.592368440586306     1  1  1
   1         0.798900126420212         0.800504900901907         0.748217910402024     1  1  1
   6         0.756442456055466         0.718882935193725         0.694154244945352     1  1  1
 Force (eV/Angstrom)
   1         0.819299007153128        -1.131525138186519        -0.179727221460667
   1        -0.715838863470016        -0.504517485744568         0.554813488538988
   1        -0.189893602915690        -0.145794583122434        -0.546114973533607
   1        -0.345659460152671        -0.755500573577222        -0.239203604859493
   6         0.427536081654484         2.537226802073460         0.403982502878421
 Velocity (bohr/fs)
   1        -0.029893562056325        -0.025158017217416         0.015218764131134
   1         0.022275565815144        -0.040318022487576        -0.009554775064052
   1         0.023135671442347         0.022513751221590         0.003513256561118
   1         0.042042897246049         0.012165376592996         0.048654818357150
   6         0.014582025982627         0.021907619333698         0.014367572429262
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3300000000E+03, Etot,Ep,Ek (eV) =   -0.2193401448E+03  -0.2196299571E+03   0.2898123044E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3300000000E+03   0.44842E+03   0.30000E+03   0.43724E+03   0.10000E+03   0.14389E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.831325081837750         0.633441430306867         0.683301485534427     1  1  1
   1         0.672386849624836         0.672590442048936         0.752944827792964     1  1  1
   1         0.721334125416197         0.745531309502844         0.592815723582216     1  1  1
   1         0.801290372612207         0.801510245875283         0.750907094845099     1  1  1
   6         0.757196931479208         0.719940327741220         0.694898318014802     1  1  1
 Force (eV/Angstrom)
   1         0.576469836019589        -1.154697811114333        -0.115310472007250
   1        -0.588015270209615        -0.687379517532284         0.465239941067757
   1        -0.201488319885066        -0.176078721190949        -0.606390954297223
   1        -0.078939378898331        -0.284992213016755         0.037531871842653
   6         0.289831143708635         2.310466660487478         0.217224742035091
 Velocity (bohr/fs)
   1        -0.042517159353392        -0.004480984638237         0.017887140809702
   1         0.034067869102466        -0.029538280653860        -0.018780331129322
   1         0.026675403545521         0.025424834238096         0.013936738061356
   1         0.045883049419669         0.021575790067055         0.050478775637941
   6         0.014037532674212         0.018228141712905         0.013896066098842
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3310000000E+03, Etot,Ep,Ek (eV) =   -0.2193418483E+03  -0.2196329909E+03   0.2911425743E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3310000000E+03   0.45048E+03   0.30000E+03   0.43738E+03   0.10000E+03   0.14434E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.828799273420710         0.633756942728930         0.684303219609208     1  1  1
   1         0.674471066477418         0.671356321928066         0.751728352622124     1  1  1
   1         0.722842158861857         0.746961004690809         0.593843441420935     1  1  1
   1         0.803756179241999         0.802788384183045         0.753560353940049     1  1  1
   6         0.757928124532512         0.720812118631192         0.695624941244846     1  1  1
 Force (eV/Angstrom)
   1         0.135724799551672        -0.926699262565050        -0.016719318076800
   1        -0.270688970047840        -0.753639417786076         0.243957737554699
   1        -0.162086655663528        -0.229664594311779        -0.517474256836300
   1         0.221419071634972         0.224214412881747         0.349845845682602
   6         0.068792781837079         1.690075699271467        -0.060963205055634
 Velocity (bohr/fs)
   1        -0.048958382282646         0.014343563998123         0.019081243192335
   1         0.041834152595120        -0.016505432968596        -0.025194449013336
   1         0.029963644360657         0.029094453491983         0.024101187505064
   1         0.044594436141823         0.022125475981925         0.046975258324300
   6         0.013765331323504         0.015191665459311         0.013777461068894
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3320000000E+03, Etot,Ep,Ek (eV) =   -0.2193422849E+03  -0.2196171123E+03   0.2748274620E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3320000000E+03   0.42523E+03   0.30000E+03   0.43725E+03   0.10000E+03   0.14477E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.826143549802701         0.634959487744385         0.685320957344155     1  1  1
   1         0.676814385661041         0.670843582253091         0.750278362142315     1  1  1
   1         0.724505340965053         0.748610533851815         0.595366483417768     1  1  1
   1         0.806010044477993         0.803851905408255         0.755878742079210     1  1  1
   6         0.758653791405952         0.721548144371859         0.696356461698512     1  1  1
 Force (eV/Angstrom)
   1        -0.453364664712453        -0.461132165874915         0.110035359932841
   1         0.195278436486317        -0.699241570175076        -0.073395998122403
   1        -0.083143018916781        -0.298128527697956        -0.306336508585450
   1         0.461657584886515         0.609953791476548         0.582145840862599
   6        -0.126084816375738         0.854247861198709        -0.308608895321201
 Velocity (bohr/fs)
   1        -0.046085587290196         0.026895373815725         0.018237275267769
   1         0.042516179717515        -0.003365302636631        -0.026737041630597
   1         0.032181547899868         0.033867914270250         0.031551887814460
   1         0.038416561720043         0.014581101036644         0.038546149311939
   6         0.013808816902896         0.013260482790045         0.014057972261095
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3330000000E+03, Etot,Ep,Ek (eV) =   -0.2193406000E+03  -0.2195768971E+03   0.2362970404E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3330000000E+03   0.36562E+03   0.30000E+03   0.43654E+03   0.10000E+03   0.14513E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823921784913847         0.636603426508077         0.686233369700492     1  1  1
   1         0.678970785155670         0.671000153635603         0.748898625999795     1  1  1
   1         0.726248107212396         0.750545430371758         0.597182749417941     1  1  1
   1         0.807822013036908         0.804331581458058         0.757639902695041     1  1  1
   6         0.759389586774777         0.722215547690187         0.697112772954607     1  1  1
 Force (eV/Angstrom)
   1        -1.077682698587846         0.142502021025454         0.246865629484055
   1         0.712434749217672        -0.555257777674409        -0.416538364085769
   1         0.012370778379653        -0.366401450565129        -0.032669534634471
   1         0.585904236881299         0.791365024928412         0.669105263195667
   6        -0.239213405283025        -0.007378390508685        -0.461620942064363
 Velocity (bohr/fs)
   1        -0.032238505481789         0.029777125084898         0.015009395244969
   1         0.034306650056774         0.007980626636791        -0.022305982633426
   1         0.032821625423250         0.039878049027488         0.034617922560695
   1         0.028942214555423         0.001907308732405         0.027229597769467
   6         0.014086084152133         0.012617695186167         0.014642589145684
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3340000000E+03, Etot,Ep,Ek (eV) =   -0.2193377489E+03  -0.2195395520E+03   0.2018030438E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3340000000E+03   0.31224E+03   0.30000E+03   0.43530E+03   0.10000E+03   0.14544E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.822731573321296         0.638110962943225         0.686909483326070     1  1  1
   1         0.680445245137936         0.671688215401702         0.747917598608073     1  1  1
   1         0.727979032203280         0.752831044802080         0.599030286557740     1  1  1
   1         0.809073156551804         0.804053766271235         0.758760598598273     1  1  1
   6         0.760144598350130         0.722883543720599         0.697906166594732     1  1  1
 Force (eV/Angstrom)
   1        -1.531478721446713         0.646502645238846         0.358021585299425
   1         1.115670857331487        -0.402623475358527        -0.677690576062964
   1         0.095904308971103        -0.412879351684775         0.221216159492443
   1         0.577046975669210         0.748161033950030         0.593685518413981
   6        -0.259263940620843        -0.577555507616923        -0.486366956804458
 Velocity (bohr/fs)
   1        -0.008640756319622         0.022641217716607         0.009538680916504
   1         0.017772917335582         0.016643885783063        -0.012409569227439
   1         0.031842365063122         0.046926011931271         0.032912671239482
   1         0.018424263925431        -0.012016456001764         0.015808679201566
   6         0.014464436507308         0.013061669460617         0.015362127269456
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3350000000E+03, Etot,Ep,Ek (eV) =   -0.2193375941E+03  -0.2195464758E+03   0.2088816275E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3350000000E+03   0.32320E+03   0.30000E+03   0.43417E+03   0.10000E+03   0.14577E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.823007286648387         0.638999669795566         0.687242900212666     1  1  1
   1         0.680851789719892         0.672761666646281         0.747585253753916     1  1  1
   1         0.729618157997444         0.755511865592089         0.600666076530382     1  1  1
   1         0.809771953155449         0.803059814524228         0.759313021247893     1  1  1
   6         0.760920436807747         0.723597935252559         0.698738630486288     1  1  1
 Force (eV/Angstrom)
   1        -1.595990402945461         0.772355524954596         0.398728103852946
   1         1.225550799800972        -0.335967354528575        -0.750113458447716
   1         0.138295545298259        -0.408857480102838         0.364684149897301
   1         0.423752591001167         0.475945044660181         0.346894782428585
   6        -0.190781146904255        -0.507593678886119        -0.353542555839534
 Velocity (bohr/fs)
   1         0.019644665710285         0.009808796180774         0.002694493659232
   1        -0.003401533955099         0.023323840884086         0.000503760396554
   1         0.029724217304065         0.054357955192789         0.027613678072999
   1         0.009372843436628        -0.023087502802136         0.007301893137765
   6         0.014806027996268         0.013885315216644         0.015999632152785
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3360000000E+03, Etot,Ep,Ek (eV) =   -0.2193410987E+03  -0.2195982609E+03   0.2571621317E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3360000000E+03   0.39790E+03   0.30000E+03   0.43381E+03   0.10000E+03   0.14616E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.824810675202319         0.639149081223819         0.687194656253822     1  1  1
   1         0.680085242287864         0.674156704413932         0.747970914312371     1  1  1
   1         0.731124907883742         0.758584043023409         0.601952792385542     1  1  1
   1         0.810065135580972         0.801610290204401         0.759533397686923     1  1  1
   6         0.761711600869363         0.724353102195722         0.699599494737603     1  1  1
 Force (eV/Angstrom)
   1        -1.231231911590835         0.453546920417273         0.350306579740989
   1         0.981952489679810        -0.386986919721795        -0.608447492676990
   1         0.128129367794026        -0.335445907301015         0.350993432466072
   1         0.142094300047880         0.012446799165105        -0.046351161265480
   6        -0.017690944847323         0.250358278648787        -0.040536033394201
 Velocity (bohr/fs)
   1         0.045214598828193        -0.001278497300205        -0.004079917629196
   1        -0.023366611048388         0.029862376019735         0.012790842483538
   1         0.027314620020651         0.061089575743991         0.021140954714482
   1         0.004255217176851        -0.027504610971429         0.004583719808189
   6         0.014964261680407         0.014080561039376         0.016298744165770
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3370000000E+03, Etot,Ep,Ek (eV) =   -0.2193431708E+03  -0.2196460946E+03   0.3029237243E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3370000000E+03   0.46870E+03   0.30000E+03   0.43416E+03   0.10000E+03   0.14663E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.827792593706281         0.638864359468532         0.686811100326509     1  1  1
   1         0.678378774108413         0.675922164415502         0.748938978223428     1  1  1
   1         0.732509012884051         0.761977307850733         0.602903538819725     1  1  1
   1         0.810222305946737         0.800148851861343         0.759798141260411     1  1  1
   6         0.762504186058902         0.725088157655656         0.700463615281302     1  1  1
 Force (eV/Angstrom)
   1        -0.609683167092338        -0.101966231739072         0.234366464907244
   1         0.486181758504923        -0.501290069065819        -0.324597243386008
   1         0.071386985289186        -0.196661017277215         0.188945488514911
   1        -0.195842843698043        -0.515974273374041        -0.494553466655516
   6         0.253677905254923         1.308880835967530         0.398418078980009
 Velocity (bohr/fs)
   1         0.061864182837082        -0.004458259517286        -0.009367811181335
   1        -0.036644694749546         0.037896121041022         0.021229475474824
   1         0.025510156403469         0.065902051368240         0.016257645034075
   1         0.004741329167144        -0.022950613299455         0.009475763524735
   6         0.014785143766635         0.012897073372096         0.016027105913932
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3380000000E+03, Etot,Ep,Ek (eV) =   -0.2193417355E+03  -0.2196589582E+03   0.3172226520E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3380000000E+03   0.49083E+03   0.30000E+03   0.43473E+03   0.10000E+03   0.14712E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.831358098345140         0.638677239356659         0.686203209815618     1  1  1
   1         0.676206934817181         0.678167457139473         0.750217745235522     1  1  1
   1         0.733824786565611         0.765558815767504         0.603673427435781     1  1  1
   1         0.810566936249680         0.799181301898606         0.760536269309121     1  1  1
   6         0.763276393096920         0.725718069658293         0.701295730578133     1  1  1
 Force (eV/Angstrom)
   1         0.030672312691775        -0.614438192315202         0.094865601257095
   1        -0.068853061061853        -0.583355708086252        -0.014695424111111
   1        -0.007389644972923        -0.021928211834036        -0.049255815769749
   1        -0.445923862611708        -0.885676592652360        -0.818432304137272
   6         0.498973535403399         2.097439192887567         0.786957717129811
 Velocity (bohr/fs)
   1         0.067100866470146         0.002021037534897        -0.012345448231244
   1        -0.040419094387996         0.047705862509106         0.024298102505211
   1         0.024931352358524         0.067879013682075         0.014994265224503
   1         0.010545588589287        -0.010273817875664         0.021350655064505
   6         0.014213869169026         0.010311621463424         0.015127386542709
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3390000000E+03, Etot,Ep,Ek (eV) =   -0.2193404238E+03  -0.2196548489E+03   0.3144251796E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3390000000E+03   0.48650E+03   0.30000E+03   0.43524E+03   0.10000E+03   0.14761E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.834894243576723         0.639078256869607         0.685504514354613     1  1  1
   1         0.674101001383204         0.680971135466537         0.751510578645084     1  1  1
   1         0.735147633583914         0.769161313275395         0.604490463509234     1  1  1
   1         0.811338402977648         0.799061517804067         0.762057797279013     1  1  1
   6         0.764008517186841         0.726179492672356         0.702064628924381     1  1  1
 Force (eV/Angstrom)
   1         0.552994819213849        -0.937875966606566        -0.034680834565691
   1        -0.540752153923066        -0.576306632328988         0.243054465092702
   1        -0.083146028254638         0.156280151849592        -0.286470746220646
   1        -0.462977791540584        -0.880333862684469        -0.833583412557095
   6         0.545518861031572         2.231520705449627         0.912252577427217
 Velocity (bohr/fs)
   1         0.061822070583026         0.016060460263534        -0.012889770639532
   1        -0.034905709573739         0.058194067957724         0.022232780165773
   1         0.025750174103567         0.066663909336443         0.018030639722491
   1         0.018765866983362         0.005698314558462         0.036291797530883
   6         0.013421082573204         0.007025870994617         0.013837658489537
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3400000000E+03, Etot,Ep,Ek (eV) =   -0.2193409963E+03  -0.2196580743E+03   0.3170779988E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3400000000E+03   0.49061E+03   0.30000E+03   0.43580E+03   0.10000E+03   0.14810E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.837901064518934         0.640377005269526         0.684839015240977     1  1  1
   1         0.672512673611443         0.684326452051355         0.752570761354235     1  1  1
   1         0.736550067626889         0.772614220086508         0.605581708162769     1  1  1
   1         0.812553030078892         0.799784385539320         0.764377227746639     1  1  1
   6         0.764696819304972         0.726461655821384         0.702760245282472     1  1  1
 Force (eV/Angstrom)
   1         0.863174250876682        -1.001277055067740        -0.128450542319146
   1        -0.817107749448213        -0.456022869804476         0.388309305535930
   1        -0.132389697956714         0.286133297807014        -0.432928655802651
   1        -0.253449001083272        -0.523579392703046        -0.540034388750929
   6         0.345318297642180         1.688275574845455         0.707756485841978
 Velocity (bohr/fs)
   1         0.049013969776916         0.033598526801373        -0.011414379625911
   1        -0.022624967895175         0.067530651143799         0.016522606860674
   1         0.027699519959890         0.062662638456535         0.024537023921646
   1         0.025245366341117         0.018395571459354         0.048715056617522
   6         0.012744922784136         0.004050682319260         0.012608045449889
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3410000000E+03, Etot,Ep,Ek (eV) =   -0.2193417883E+03  -0.2196674523E+03   0.3256640167E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3410000000E+03   0.50389E+03   0.30000E+03   0.43648E+03   0.10000E+03   0.14861E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.840081658738805         0.642634171808681         0.684296468440220     1  1  1
   1         0.671706477902750         0.688118271787938         0.753259256047390     1  1  1
   1         0.738079224525769         0.775793241321725         0.607087350284634     1  1  1
   1         0.814010257486195         0.801008421242776         0.767213576834712     1  1  1
   6         0.765357381724664         0.726608198426560         0.703399006989015     1  1  1
 Force (eV/Angstrom)
   1         0.967468672683950        -0.833754098747429        -0.180363759905506
   1        -0.895946389290430        -0.244540088007956         0.426170239060895
   1        -0.150966403462886         0.358881298577114        -0.476244845423177
   1         0.059124626642071        -0.008192735044168        -0.089874545769543
   6         0.023944615289163         0.721412884503767         0.313205300907470
 Velocity (bohr/fs)
   1         0.032457289080975         0.050194895481361        -0.008621404693187
   1        -0.007131782400108         0.073866674980356         0.009156299876549
   1         0.030262246111490         0.056829004502524         0.032759760952049
   1         0.027002872721883         0.023205019117769         0.054412072109812
   6         0.012464646270199         0.002221689865893         0.011833118966801
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3420000000E+03, Etot,Ep,Ek (eV) =   -0.2193424048E+03  -0.2196702639E+03   0.3278590519E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3420000000E+03   0.50729E+03   0.30000E+03   0.43719E+03   0.10000E+03   0.14911E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841336196059290         0.645689404225666         0.683926565063458     1  1  1
   1         0.671757878267924         0.692144164256869         0.753539822399981     1  1  1
   1         0.739752885824067         0.778628742904067         0.609048851947334     1  1  1
   1         0.815410891052300         0.802240298997377         0.770135953455809     1  1  1
   6         0.766016020654023         0.726696789350625         0.704012608660148     1  1  1
 Force (eV/Angstrom)
   1         0.844011970601673        -0.443009268367751        -0.178613899451602
   1        -0.766819070238766         0.034362001090821         0.354176429347590
   1        -0.136618042072275         0.357804084689097        -0.401927563972361
   1         0.326947432592369         0.442181813997966         0.324704717630073
   6        -0.265892690105894        -0.396336748796295        -0.104226482046125
 Velocity (bohr/fs)
   1         0.016073915670598         0.061742184754183        -0.005374742874839
   1         0.007906582772778         0.075767565334004         0.002098697077718
   1         0.032863214206668         0.050347166402111         0.040702118246975
   1         0.023511164028668         0.019279939839179         0.052288223639295
   6         0.012648288766070         0.001974951829417         0.011674500668602
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3430000000E+03, Etot,Ep,Ek (eV) =   -0.2193427844E+03  -0.2196552671E+03   0.3124827332E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3430000000E+03   0.48350E+03   0.30000E+03   0.43765E+03   0.10000E+03   0.14960E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841782848710628         0.649168683230460         0.683727630151705     1  1  1
   1         0.672543274586276         0.696137165564479         0.753481372580516     1  1  1
   1         0.741557317331276         0.781121755938087         0.611395076965093     1  1  1
   1         0.816498571926254         0.803048922199972         0.772747524101978     1  1  1
   6         0.766696018958459         0.726817218326619         0.704634582928970     1  1  1
 Force (eV/Angstrom)
   1         0.502911412093105         0.134400159541540        -0.117073722972473
   1        -0.452723952878184         0.346279720761594         0.190705205121483
   1        -0.094284005621157         0.284565298107121        -0.224438920767523
   1         0.476976040545616         0.720530033065115         0.598693264827398
   6        -0.433774945263862        -1.490809147588233        -0.453735684995807
 Velocity (bohr/fs)
   1         0.003892085952654         0.064533303879019        -0.002700488115918
   1         0.018936360436593         0.072324969638714        -0.002829315437928
   1         0.034951535979580         0.044537456259884         0.046367095153726
   1         0.016240328150512         0.008764154075909         0.043936837711400
   6         0.013179347799860         0.003407326039244         0.012098002963608
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3440000000E+03, Etot,Ep,Ek (eV) =   -0.2193417814E+03  -0.2196179564E+03   0.2761750093E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3440000000E+03   0.42732E+03   0.30000E+03   0.43755E+03   0.10000E+03   0.15002E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841748116696913         0.652519314974070         0.683640757709732     1  1  1
   1         0.673762016347140         0.699798709395910         0.753240380549672     1  1  1
   1         0.743451997087728         0.783342384278856         0.613956133963397     1  1  1
   1         0.817129693362511         0.803167857118931         0.774786028100964     1  1  1
   6         0.767410862755458         0.727057405208483         0.705293006152739     1  1  1
 Force (eV/Angstrom)
   1         0.021842283179059         0.798091868218514        -0.005239316122029
   1        -0.017856655828304         0.649934203097888        -0.023375882302519
   1        -0.031995670653834         0.155006981536918         0.025989079544271
   1         0.491039012170933         0.800545607328914         0.695805250011673
   6        -0.465161422709628        -2.407516816568899        -0.696364090398171
 Velocity (bohr/fs)
   1        -0.000853885675574         0.056099669686117        -0.001594265866251
   1         0.023192380428138         0.063315022570440        -0.004342673468228
   1         0.036093633245827         0.040561881458711         0.048161913036015
   1         0.007485417004039        -0.004992741585313         0.032229148409614
   6         0.013861655019576         0.006366218397940         0.012970947265455
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3450000000E+03, Etot,Ep,Ek (eV) =   -0.2193396148E+03  -0.2195737774E+03   0.2341625440E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3450000000E+03   0.36231E+03   0.30000E+03   0.43679E+03   0.10000E+03   0.15039E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841692477342622         0.655106016575261         0.683558900318871     1  1  1
   1         0.674997850423028         0.702838138971945         0.753021763813963     1  1  1
   1         0.745377302964071         0.785414640596056         0.616492314325279     1  1  1
   1         0.817290794344434         0.802520513186830         0.776158510273512     1  1  1
   6         0.768163073346165         0.727490989865487         0.706007368867707     1  1  1
 Force (eV/Angstrom)
   1        -0.400306359533366         1.343251420633828         0.109592727469943
   1         0.408559205689631         0.895711511939972        -0.214511914689640
   1         0.036146190756496         0.006510015374363         0.292723321114895
   1         0.373486312404023         0.690398055898760         0.607208404438820
   6        -0.420838063331054        -2.937841351605130        -0.796521380638415
 Velocity (bohr/fs)
   1         0.002569014982133         0.036732956146501        -0.002538057847191
   1         0.019658792702268         0.049335910509002        -0.002191171257956
   1         0.036056095157335         0.039101091202779         0.045279417829748
   1        -0.000333513475698        -0.018477117948391         0.020444446575339
   6         0.014534142936995         0.010423431566805         0.014104071445750
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3460000000E+03, Etot,Ep,Ek (eV) =   -0.2193387502E+03  -0.2195543325E+03   0.2155822866E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3460000000E+03   0.33356E+03   0.30000E+03   0.43576E+03   0.10000E+03   0.15072E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842020009533396         0.656406963628724         0.683372141235313     1  1  1
   1         0.675842613364605         0.705020197297714         0.753008476970795     1  1  1
   1         0.747268009860330         0.787480665554224         0.618748301168979     1  1  1
   1         0.817094395816353         0.801212323171501         0.776949775143450     1  1  1
   6         0.768949090199234         0.728160573696910         0.706785716790090     1  1  1
 Force (eV/Angstrom)
   1        -0.508775878839950         1.523390959525475         0.149305601068666
   1         0.655102713774997         1.035986222441067        -0.295261854638745
   1         0.092012762401601        -0.107433596047785         0.501499825599209
   1         0.136695704233526         0.408785106092467         0.336435560861470
   6        -0.375035202700587        -2.861661533659802        -0.691875850792652
 Velocity (bohr/fs)
   1         0.010790926614043         0.010806500502472        -0.004879583276950
   1         0.010038833210248         0.031865270998915         0.002419319087982
   1         0.034897001355668         0.040013863146666         0.038096313537681
   1        -0.004947696087482        -0.028418338273350         0.011909952150976
   6         0.015138223598028         0.014825347909672         0.015233788979706
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3470000000E+03, Etot,Ep,Ek (eV) =   -0.2193407840E+03  -0.2195705100E+03   0.2297260256E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3470000000E+03   0.35545E+03   0.30000E+03   0.43496E+03   0.10000E+03   0.15107E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842834539831854         0.656249727333862         0.683042467465325     1  1  1
   1         0.676060314774344         0.706210614016835         0.753277813519303     1  1  1
   1         0.749070642531698         0.789649525493673         0.620524254512215     1  1  1
   1         0.816767152741470         0.799512845790956         0.777419005325205     1  1  1
   6         0.769765233933786         0.729060037116297         0.707619643659750     1  1  1
 Force (eV/Angstrom)
   1        -0.229871757645916         1.256900305168367         0.074247568083616
   1         0.614216048055079         1.045462646591349        -0.221816240929462
   1         0.122722260931932        -0.141896513173272         0.591768779074626
   1        -0.196907339774809        -0.010107697849764        -0.098632227594277
   6        -0.308932729567933        -2.151115007081675        -0.345921354530238
 Velocity (bohr/fs)
   1         0.017471395484686        -0.014338979328032        -0.006901440402982
   1        -0.001441125644924         0.013040253915590         0.007095871141365
   1         0.032954897207550         0.042268851791982         0.028208585587287
   1        -0.004403130672235        -0.032024052126121         0.009759213846601
   6         0.015657366303638         0.018630126252640         0.016021493817357
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3480000000E+03, Etot,Ep,Ek (eV) =   -0.2193422971E+03  -0.2195951475E+03   0.2528503557E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3480000000E+03   0.39123E+03   0.30000E+03   0.43452E+03   0.10000E+03   0.15147E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.843869102399215         0.654889391411791         0.682641724238902     1  1  1
   1         0.675690091194804         0.706400318336410         0.753759471630367     1  1  1
   1         0.750755805976772         0.791954208172124         0.621733769296585     1  1  1
   1         0.816628388534883         0.797823043455811         0.777982645855786     1  1  1
   6         0.770606194484633         0.730132301345870         0.708481358671897     1  1  1
 Force (eV/Angstrom)
   1         0.266641560765861         0.690060822784713        -0.080438496789722
   1         0.302173319137704         0.926525864554638        -0.020997093601384
   1         0.121003879837501        -0.071928691910463         0.528253288653143
   1        -0.550929057307186        -0.456157962714053        -0.597686116681100
   6        -0.141397247845211        -1.086528010560201         0.173128531734342
 Velocity (bohr/fs)
   1         0.017138842433692        -0.031947663855231        -0.006845448473327
   1        -0.009729124331340        -0.004794782996799         0.009291920844343
   1         0.030750591912379         0.044202727371841         0.018078894259112
   1         0.002360443086435        -0.027807057341348         0.016056848595856
   6         0.015999174028623         0.021087549585929         0.016152646360195
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3490000000E+03, Etot,Ep,Ek (eV) =   -0.2193413315E+03  -0.2196067008E+03   0.2653692812E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3490000000E+03   0.41060E+03   0.30000E+03   0.43428E+03   0.10000E+03   0.15188E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.844648436798489         0.652868532204595         0.682317976399546     1  1  1
   1         0.675030628599160         0.705703156038433         0.754261228070138     1  1  1
   1         0.752325145022627         0.794327740688600         0.622437642279422     1  1  1
   1         0.817016971279156         0.796569873582789         0.779118388995627     1  1  1
   6         0.771458513590884         0.731291847250247         0.709329166128915     1  1  1
 Force (eV/Angstrom)
   1         0.723466450566334         0.067326998333311        -0.238877604019493
   1        -0.134486976235494         0.710542577218732         0.217602260927144
   1         0.094242748120033         0.074554665698842         0.341221172800155
   1        -0.792232388752665        -0.745754920685702        -0.963547235687738
   6         0.110426092068226        -0.100838229419940         0.651657229344712
 Velocity (bohr/fs)
   1         0.008184118392678        -0.038797622498643        -0.003957493288769
   1        -0.011245711318769        -0.019600739482909         0.007513786541530
   1         0.028803860715320         0.044178977568441         0.010215202849780
   1         0.014508249138233        -0.016936729994231         0.030176938196261
   6         0.016022681635994         0.021988779736192         0.015526620648528
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3500000000E+03, Etot,Ep,Ek (eV) =   -0.2193405196E+03  -0.2196169903E+03   0.2764706796E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3500000000E+03   0.42777E+03   0.30000E+03   0.43422E+03   0.10000E+03   0.15230E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.844735272187781         0.650783227880899         0.682222881186943     1  1  1
   1         0.674499896365271         0.704325865407083         0.754554696551090     1  1  1
   1         0.753804275310744         0.796629909796108         0.622814899806679     1  1  1
   1         0.818163875497018         0.796030537148567         0.781176435452037     1  1  1
   6         0.772301962079751         0.732459493571237         0.710124625433081     1  1  1
 Force (eV/Angstrom)
   1         0.993500816886262        -0.441007291157713        -0.346839861837429
   1        -0.535632586651848         0.443493452658094         0.410470794076914
   1         0.054741163220763         0.244156040048008         0.094006188916651
   1        -0.784227861334242        -0.706934168177730        -0.978787340919185
   6         0.273688775822357         0.465744534110607         0.827847419879766
 Velocity (bohr/fs)
   1        -0.007344458178280        -0.035417987283587         0.001339846206235
   1        -0.005185023301442        -0.030038059515326         0.001833375090672
   1         0.027456422054751         0.041296497691281         0.006278924307777
   1         0.028766053680347        -0.003798335233986         0.047743779318405
   6         0.015731132248408         0.021711809958263         0.014403652728068
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3510000000E+03, Etot,Ep,Ek (eV) =   -0.2193410707E+03  -0.2196391139E+03   0.2980432667E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3510000000E+03   0.46115E+03   0.30000E+03   0.43449E+03   0.10000E+03   0.15277E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.843871132819956         0.649120053860940         0.682459779615174     1  1  1
   1         0.674481869365577         0.702524064728780         0.754455264133457     1  1  1
   1         0.755231007590210         0.798698373780343         0.623102175009662     1  1  1
   1         0.820061439288865         0.796167875093927         0.784171372988938     1  1  1
   6         0.773123424927663         0.733589726256709         0.710853583083735     1  1  1
 Force (eV/Angstrom)
   1         1.036829805101391        -0.760032442429633        -0.382231666978219
   1        -0.792969674167003         0.167605621400770         0.508775257955158
   1         0.018686056444597         0.381932672909868        -0.137179483379426
   1        -0.518059865164576        -0.358279858102690        -0.612263005118934
   6         0.260313565648983         0.568788605921379         0.626380700245975
 Velocity (bohr/fs)
   1        -0.025707152171087        -0.024555556868448         0.007933706948681
   1         0.006831106726526        -0.035564955073471        -0.006480459993505
   1         0.026792332398192         0.035634033005042         0.006669391745098
   1         0.040544190084986         0.005835661805513         0.062133539446657
   6         0.015325815847924         0.020926582598877         0.013299870101370
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3520000000E+03, Etot,Ep,Ek (eV) =   -0.2193420607E+03  -0.2196656252E+03   0.3235644884E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3520000000E+03   0.50064E+03   0.30000E+03   0.43515E+03   0.10000E+03   0.15327E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842014544371748         0.648184379662880         0.683062548569618     1  1  1
   1         0.675222869565937         0.700561832662407         0.753868834202446     1  1  1
   1         0.756639853655908         0.800401253434214         0.623520757830787     1  1  1
   1         0.822454887780627         0.796648156995898         0.787752366070725     1  1  1
   6         0.773923976576081         0.734674267692943         0.711532223065584     1  1  1
 Force (eV/Angstrom)
   1         0.861725001519210        -0.860442476376447        -0.338520324497648
   1        -0.851146333472791        -0.080592410618100         0.496982877755690
   1        -0.004097748668914         0.448696996709702        -0.295296010244161
   1        -0.122105830550882         0.106504960155607        -0.049307156853389
   6         0.123526866313616         0.382823540111203         0.188829047102691
 Velocity (bohr/fs)
   1        -0.042878040776617        -0.009899675341171         0.014452324222562
   1         0.021700802730721        -0.036351919002218        -0.015576726718160
   1         0.026660392984652         0.028121661236921         0.010580781871807
   1         0.046333969664633         0.008112761582271         0.068116905065788
   6         0.015034474761638         0.020204293612982         0.012681112738763
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3530000000E+03, Etot,Ep,Ek (eV) =   -0.2193424731E+03  -0.2196824082E+03   0.3399351491E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3530000000E+03   0.52597E+03   0.30000E+03   0.43606E+03   0.10000E+03   0.15379E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839333116416523         0.648072317344224         0.683989347739133     1  1  1
   1         0.676778583417246         0.698676743308762         0.752806694374240     1  1  1
   1         0.758052622069206         0.801674642230894         0.624221996737188     1  1  1
   1         0.824965215454145         0.797026492802915         0.791380555753376     1  1  1
   6         0.774714605211313         0.735728056604244         0.712195694257193     1  1  1
 Force (eV/Angstrom)
   1         0.496220706932813        -0.734763901267076        -0.218184295771748
   1        -0.699190798452447        -0.275820660660806         0.381708053707505
   1        -0.009414113475770         0.428271397841222        -0.350932231104701
   1         0.253635037062934         0.497994388748197         0.482059478180558
   6        -0.034561448470098         0.076527927797167        -0.296221800258838
 Velocity (bohr/fs)
   1        -0.055159558492553         0.004527672722646         0.019487266057001
   1         0.035722344853431        -0.033128451803302        -0.023523773624696
   1         0.026782596820396         0.020190193279877         0.016425392260327
   1         0.045144394654464         0.002645555186150         0.064203011256991
   6         0.014966948572842         0.019855638431028         0.012762625572635
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3540000000E+03, Etot,Ep,Ek (eV) =   -0.2193423840E+03  -0.2196807051E+03   0.3383211130E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3540000000E+03   0.52347E+03   0.30000E+03   0.43693E+03   0.10000E+03   0.15432E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.836176708110772         0.648663567907319         0.685124991988743     1  1  1
   1         0.679003559727563         0.697055668318589         0.751379185220216     1  1  1
   1         0.759474401631891         0.802538091466761         0.625259146482883     1  1  1
   1         0.827232764748755         0.796928150498714         0.794547320153443     1  1  1
   6         0.775508010195684         0.736775697965144         0.712882961185855     1  1  1
 Force (eV/Angstrom)
   1        -0.017047076642316        -0.395627721691949        -0.029065535200641
   1        -0.352857433067763        -0.400317407369128         0.181761822570255
   1         0.002613603749809         0.320712468824664        -0.295884022683337
   1         0.526300212655965         0.728053227226866         0.854021605635889
   6        -0.157723356079846        -0.266285620063853        -0.716971811590237
 Velocity (bohr/fs)
   1        -0.059493295395872         0.014751148268766         0.021723440272545
   1         0.045237267956037        -0.027013331287627        -0.028619901713492
   1         0.026844101916039         0.013416241589353         0.022275320744514
   1         0.038090512804043        -0.008443051245211         0.052119241339912
   6         0.015112895844596         0.019999667583750         0.013531655885529
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3550000000E+03, Etot,Ep,Ek (eV) =   -0.2193423010E+03  -0.2196586315E+03   0.3163305434E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3550000000E+03   0.48945E+03   0.30000E+03   0.43746E+03   0.10000E+03   0.15480E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.833036617194292         0.649633511643233         0.686288457645049     1  1  1
   1         0.681566289672307         0.695817775448423         0.749777694422560     1  1  1
   1         0.760893679464180         0.803094556091280         0.626579515156860     1  1  1
   1         0.828996541717872         0.796132918741418         0.796896618704274     1  1  1
   6         0.776314085224951         0.737844730265504         0.713627823040643     1  1  1
 Force (eV/Angstrom)
   1        -0.576046985750229         0.075128544695706         0.196115245617192
   1         0.128057417999109        -0.445460767761098        -0.065699450191035
   1         0.027802551589333         0.141397275538280        -0.142853374863021
   1         0.649225198024592         0.775170029556338         0.995965099001580
   6        -0.225817000040783        -0.552268384032230        -0.990449770424398
 Velocity (bohr/fs)
   1        -0.054129240567205         0.017649803418028         0.020212611109676
   1         0.047270401792261        -0.019363953571742        -0.029669591751655
   1         0.026569012456775         0.009236833696405         0.026243344714156
   1         0.027458838748926        -0.022038486573944         0.035387611830842
   6         0.015404009168471         0.020620963291233         0.014827616438481
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3560000000E+03, Etot,Ep,Ek (eV) =   -0.2193408427E+03  -0.2196239323E+03   0.2830896569E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3560000000E+03   0.43802E+03   0.30000E+03   0.43746E+03   0.10000E+03   0.15524E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.830447916002965         0.650531542655644         0.687264202622218     1  1  1
   1         0.684006443601099         0.695006275730861         0.748239090859244     1  1  1
   1         0.762286344812317         0.803515675844938         0.628036622473781     1  1  1
   1         0.830138883088233         0.794595697528197         0.798292583697626     1  1  1
   6         0.777138300316665         0.738958126732301         0.714452248527415     1  1  1
 Force (eV/Angstrom)
   1        -1.040576939319118         0.496986222375339         0.398350067722520
   1         0.623358403732685        -0.438335885152112        -0.304798076269357
   1         0.055655291097406        -0.073298147656357         0.063076407767612
   1         0.619712589460419         0.647450270267502         0.901902819084446
   6        -0.256750045592094        -0.634076225660949        -1.065771531092288
 Velocity (bohr/fs)
   1        -0.039508188155339         0.012475489302523         0.014836154428198
   1         0.040474455040344        -0.011370729555141        -0.026318742077318
   1         0.025814203949254         0.008620932309246         0.026964862686934
   1         0.015982325497757        -0.034904933521410         0.018222935575079
   6         0.015770285348814         0.021521418007610         0.016388321611108
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3570000000E+03, Etot,Ep,Ek (eV) =   -0.2193402321E+03  -0.2195972139E+03   0.2569817880E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3570000000E+03   0.39762E+03   0.30000E+03   0.43706E+03   0.10000E+03   0.15564E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.828855250632959         0.650953860569404         0.687858648608525     1  1  1
   1         0.685849921516634         0.694614349258569         0.746992238718397     1  1  1
   1         0.763625737152487         0.804006956273837         0.629433353321414     1  1  1
   1         0.830688038203256         0.792438739669521         0.798825251147842     1  1  1
   6         0.777983140347422         0.740122459055690         0.715362288304189     1  1  1
 Force (eV/Angstrom)
   1        -1.257605536991533         0.641786604975811         0.500616454811654
   1         0.969254726640433        -0.429304653840040        -0.470587482168071
   1         0.072935045330081        -0.270897518628642         0.252714431113935
   1         0.423199033852203         0.355228588032443         0.552126127380533
   6        -0.210265746846128        -0.293059491864068        -0.840764972747290
 Velocity (bohr/fs)
   1        -0.018722991352855         0.002176212559359         0.006705731242780
   1         0.026070560795111        -0.003523624487263        -0.019306008494997
   1         0.024651208635743         0.011733902987615         0.024108790637725
   1         0.006550035607117        -0.043973350679003         0.005072422889376
   6         0.016124757876853         0.022225128989012         0.017835413605122
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3580000000E+03, Etot,Ep,Ek (eV) =   -0.2193413407E+03  -0.2195863726E+03   0.2450318788E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3580000000E+03   0.37913E+03   0.30000E+03   0.43648E+03   0.10000E+03   0.15602E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.828466359935064         0.650761863074041         0.687973906653130     1  1  1
   1         0.686765632929531         0.694633351375338         0.746195830914334     1  1  1
   1         0.764895316377419         0.804757538655590         0.630588186990240     1  1  1
   1         0.830832109002706         0.789941758516971         0.798829425816814     1  1  1
   6         0.778844871195866         0.741310333085338         0.716339867411955     1  1  1
 Force (eV/Angstrom)
   1        -1.177409282119528         0.414591505602889         0.463259569203636
   1         1.036237448818607        -0.470481864063206        -0.521609864178334
   1         0.066960942279285        -0.395355445970475         0.346712481570428
   1         0.070065181202333        -0.067129963308088        -0.034721126576074
   6         0.000503362768963         0.525192533655874        -0.257178451505834
 Velocity (bohr/fs)
   1         0.003299743026984        -0.007377870788045        -0.002011745745608
   1         0.007932510408583         0.004614214891298        -0.010332388113112
   1         0.023385962875534         0.017759620759017         0.018687460313750
   1         0.002088860791273        -0.046578969107977         0.000392914243233
   6         0.016283970913704         0.022048936261704         0.018668770394208
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3590000000E+03, Etot,Ep,Ek (eV) =   -0.2193416424E+03  -0.2195773835E+03   0.2357410725E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3590000000E+03   0.36475E+03   0.30000E+03   0.43577E+03   0.10000E+03   0.15638E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.829204480395148         0.650173020352543         0.687645734608078     1  1  1
   1         0.686689462262959         0.695102696731690         0.745898705854145     1  1  1
   1         0.766100800873148         0.805886553588999         0.631411148946082     1  1  1
   1         0.830909113708657         0.787509033879833         0.798866835400495     1  1  1
   6         0.779706561608771         0.742456017973531         0.717338105872958     1  1  1
 Force (eV/Angstrom)
   1        -0.888838587391489        -0.056996787226672         0.317449415695417
   1         0.816816995692009        -0.570385011920259        -0.466322024410291
   1         0.031792696104465        -0.412350840672383         0.293035230234506
   1        -0.353195633300049        -0.516083046340988        -0.721148136087505
   6         0.388619940049815         1.564300360270942         0.578403680316891
 Velocity (bohr/fs)
   1         0.021987279396787        -0.010612025026707        -0.009072625403277
   1        -0.008826864319877         0.014028011700520        -0.001397345337602
   1         0.022492816299957         0.025064669117678         0.012901461059613
   1         0.004649546127746        -0.041304280388400         0.007229138756890
   6         0.015988620043128         0.020462977413153         0.018424955258253
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3600000000E+03, Etot,Ep,Ek (eV) =   -0.2193402540E+03  -0.2195673872E+03   0.2271332105E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3600000000E+03   0.35144E+03   0.30000E+03   0.43492E+03   0.10000E+03   0.15674E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.830793393371347         0.649638734713403         0.687013701332258     1  1  1
   1         0.685831437841580         0.696118012195923         0.746047942252714     1  1  1
   1         0.767275853535363         0.807410268993602         0.631953618825659     1  1  1
   1         0.831324195772858         0.785570301740038         0.799594524913398     1  1  1
   6         0.780537033867243         0.743476041347237         0.718289880698012     1  1  1
 Force (eV/Angstrom)
   1        -0.523285066883004        -0.553572333799892         0.128357289769350
   1         0.419153333492260        -0.686576044614727        -0.348798391332564
   1        -0.026411307351346        -0.330190705107585         0.100959920906060
   1        -0.646922950594193        -0.812720940723529        -1.191046057291452
   6         0.770276158077943         2.386885488325003         1.313283354344125
 Velocity (bohr/fs)
   1         0.034758792697444        -0.005089922463977        -0.013104585530233
   1        -0.020005213645456         0.025396205132697         0.005974757806330
   1         0.022444146002686         0.031780355240145         0.009338094425286
   1         0.013694807679576        -0.029286325910129         0.024523384554880
   6         0.015108999190280         0.017463963548563         0.016989134251142
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3610000000E+03, Etot,Ep,Ek (eV) =   -0.2193400364E+03  -0.2195760039E+03   0.2359675517E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3610000000E+03   0.36511E+03   0.30000E+03   0.43423E+03   0.10000E+03   0.15710E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.832883192588326         0.649634326158141         0.686258805004503     1  1  1
   1         0.684572201631807         0.697790515330435         0.746531046988222     1  1  1
   1         0.768476186988662         0.809250041537016         0.632399450298271     1  1  1
   1         0.832358509734365         0.784409502628654         0.801462278647483     1  1  1
   6         0.781305629218276         0.744304324277106         0.719136158407901     1  1  1
 Force (eV/Angstrom)
   1        -0.185999370971052        -0.905542523332717        -0.043606939028567
   1        -0.000866707553095        -0.754887910056339        -0.219887180281597
   1        -0.090465345525892        -0.199339992212613        -0.153765672088711
   1        -0.618152813951869        -0.821335338456149        -1.135773537258156
   6         0.890298918784048         2.683718381088823         1.560018267444453
 Velocity (bohr/fs)
   1         0.041173695248351         0.008106588159329        -0.013871083724952
   1        -0.023788276970328         0.038433077657120         0.011118057629810
   1         0.023501200547619         0.036569530978020         0.009815679622261
   1         0.025136392065145        -0.014507611991986         0.045567580868755
   6         0.013848595891237         0.013615293329312         0.014808251920852
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3620000000E+03, Etot,Ep,Ek (eV) =   -0.2193416672E+03  -0.2196061588E+03   0.2644915567E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3620000000E+03   0.40924E+03   0.30000E+03   0.43398E+03   0.10000E+03   0.15751E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.835151029612247         0.650496699055444         0.685545649053350     1  1  1
   1         0.683313795030819         0.700185593962335         0.747224626797637     1  1  1
   1         0.769763113486000         0.811280621473293         0.632992465618327     1  1  1
   1         0.833984516940727         0.784034882210558         0.804417189981619     1  1  1
   6         0.782002706136327         0.744917021936529         0.719857118587287     1  1  1
 Force (eV/Angstrom)
   1         0.073207731804885        -1.049228767859076        -0.167307872446775
   1        -0.339607773027841        -0.740402188681952        -0.109145880736453
   1        -0.145136866770855        -0.069425579086433        -0.394708013488687
   1        -0.275338122841343        -0.583821517714251        -0.562398118676131
   6         0.683894248577656         2.441872441257934         1.240654922835087
 Velocity (bohr/fs)
   1         0.042193804156982         0.025785909279423        -0.011963530295116
   1        -0.020708961398981         0.051956764004678         0.014093894839553
   1         0.025632031497801         0.039000297616773         0.014776179327233
   1         0.033217293017925        -0.001799107730503         0.060926166375706
   6         0.012653757856438         0.009724887124831         0.012682495742914
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3630000000E+03, Etot,Ep,Ek (eV) =   -0.2193423624E+03  -0.2196357131E+03   0.2933507064E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3630000000E+03   0.45389E+03   0.30000E+03   0.43417E+03   0.10000E+03   0.15796E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.837348792506595         0.652363389267556         0.684992639486236     1  1  1
   1         0.682380459546010         0.703289382420722         0.748022680579956     1  1  1
   1         0.771188964375025         0.813377655278644         0.633963293770420     1  1  1
   1         0.835874076627412         0.784219093266549         0.807910426403386     1  1  1
   6         0.782644845275669         0.745333562005666         0.720478415952215     1  1  1
 Force (eV/Angstrom)
   1         0.227366408901416        -0.966261920916529        -0.224554438760336
   1        -0.536062179649359        -0.630834444387528        -0.031988409096374
   1        -0.179569526916687         0.019359312489489        -0.559000200299592
   1         0.172366977796616        -0.269283389377012         0.195529143487017
   6         0.315058664764301         1.842682091059645         0.626254187068091
 Velocity (bohr/fs)
   1         0.039475354802887         0.044014388110671        -0.008419453468375
   1        -0.012789236795722         0.064358487355593         0.015370340039180
   1         0.028568737510221         0.039453106397238         0.023401696717635
   1         0.034148583521092         0.005916534334405         0.064244198746344
   6         0.011895536463676         0.006472841045910         0.011265481580819
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3640000000E+03, Etot,Ep,Ek (eV) =   -0.2193419552E+03  -0.2196522886E+03   0.3103334233E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3640000000E+03   0.48017E+03   0.30000E+03   0.43463E+03   0.10000E+03   0.15844E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839328921241207         0.655154981281394         0.684654572472998     1  1  1
   1         0.681960240499988         0.706997002926689         0.748851353531434     1  1  1
   1         0.772786698451605         0.815456158432405         0.635469194537123     1  1  1
   1         0.837598647375931         0.784661061237740         0.811216503160483     1  1  1
   6         0.783261675497381         0.745602077930486         0.721049405811245     1  1  1
 Force (eV/Angstrom)
   1         0.266096603696722        -0.671053720785789        -0.207241921091840
   1        -0.576577166255628        -0.437882019930170         0.009724315215474
   1        -0.191324557632846         0.050837386879999        -0.622969078373062
   1         0.537167560953330        -0.007520813033885         0.831375880297805
   6        -0.033807121456652         1.061063709476992        -0.004707655165758
 Velocity (bohr/fs)
   1         0.035012382024475         0.058822580319673        -0.004514205555889
   1        -0.002726316199465         0.074024161106860         0.015571700713414
   1         0.031923173730888         0.038818234176986         0.034091650333128
   1         0.027731419010399         0.008420003872691         0.054956675567988
   6         0.011682062000530         0.004268851092324         0.010793717726095
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3650000000E+03, Etot,Ep,Ek (eV) =   -0.2193417846E+03  -0.2196593677E+03   0.3175830552E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3650000000E+03   0.49139E+03   0.30000E+03   0.43520E+03   0.10000E+03   0.15894E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841054343438320         0.658588903063151         0.684514876545345     1  1  1
   1         0.682091918665643         0.711123762240065         0.749670718409739     1  1  1
   1         0.774567567581154         0.817486000255627         0.637571398656505     1  1  1
   1         0.838809043619381         0.785110228099186         0.813726790460338     1  1  1
   6         0.783881221472532         0.745785357748426         0.721620773840026     1  1  1
 Force (eV/Angstrom)
   1         0.186258387127021        -0.194383368546356        -0.111442801060107
   1        -0.462475105276773        -0.181584204552580         0.017796714093872
   1        -0.182663716282083         0.018708637442199        -0.581052068397187
   1         0.737631341626134         0.153675317823146         1.205806011186854
   6        -0.271220571358277         0.203838117638436        -0.523452673919077
 Velocity (bohr/fs)
   1         0.030921197966736         0.066649756972249        -0.001631960679274
   1         0.006671068984038         0.079626730755305         0.015322795321306
   1         0.035305594385153         0.038189246784876         0.044981045212750
   1         0.016201896726232         0.007098154899893         0.036532017398572
   6         0.011913582945100         0.003308770179347         0.011194599944839
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3660000000E+03, Etot,Ep,Ek (eV) =   -0.2193419159E+03  -0.2196613955E+03   0.3194796011E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3660000000E+03   0.49432E+03   0.30000E+03   0.43579E+03   0.10000E+03   0.15943E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842601479899329         0.662208887778676         0.684481853192962     1  1  1
   1         0.682666276035420         0.715424333181862         0.750473048348993     1  1  1
   1         0.776523281643161         0.819497934250647         0.640229783344864     1  1  1
   1         0.839313382279362         0.785412297599906         0.815082885373908     1  1  1
   6         0.784522554815776         0.745952263085337         0.722234191245921     1  1  1
 Force (eV/Angstrom)
   1         0.023530418175074         0.371074453205978         0.043877440202185
   1        -0.229480413728303         0.101004805444532         0.004448416836362
   1        -0.157907485251330        -0.065396810046493        -0.448371423028772
   1         0.753348918517631         0.207700950879489         1.275064423954438
   6        -0.381771102539977        -0.615486398325368        -0.872294981585077
 Velocity (bohr/fs)
   1         0.029023828349611         0.065051729397959        -0.001020886781993
   1         0.012929245516728         0.080355506074911         0.015121606151583
   1         0.038385784719080         0.038611503444620         0.054291345888585
   1         0.002717189373726         0.003829799605151         0.014094556158046
   6         0.012409214170388         0.003621217871868         0.012253994954520
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3670000000E+03, Etot,Ep,Ek (eV) =   -0.2193418854E+03  -0.2196599757E+03   0.3180903237E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3670000000E+03   0.49217E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.15992E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.844126093144123         0.665473681605565         0.684406830541404     1  1  1
   1         0.683460291081365         0.719628222753405         0.751271120282568     1  1  1
   1         0.778630144078559         0.821572465794147         0.643317347252673     1  1  1
   1         0.839096618558111         0.785515556633682         0.815218494043008     1  1  1
   6         0.785194556140790         0.746168610942959         0.722917680813946     1  1  1
 Force (eV/Angstrom)
   1        -0.129792742241236         0.865650813289129         0.200066787473822
   1         0.052533835394923         0.370498565167716        -0.011098887099943
   1        -0.123763520947816        -0.173346873875578        -0.259565982658731
   1         0.602405105967730         0.167790939442152         1.063671762902057
   6        -0.393940639233817        -1.236811531598916        -0.992594297152409
 Velocity (bohr/fs)
   1         0.029984884898066         0.053866552276614        -0.003227164496378
   1         0.014529583824106         0.076091140450236         0.015181754261962
   1         0.040933270550928         0.040770746458097         0.060694065625913
   1        -0.009544506338063         0.000433779959835        -0.007057416069564
   6         0.012997991908933         0.005027141912411         0.013669476032143
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3680000000E+03, Etot,Ep,Ek (eV) =   -0.2193422985E+03  -0.2196559648E+03   0.3136663464E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3680000000E+03   0.48533E+03   0.30000E+03   0.43685E+03   0.10000E+03   0.16041E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.845774943449853         0.667909878155106         0.684140304811649     1  1  1
   1         0.684204020963467         0.723477472673893         0.752079816023677     1  1  1
   1         0.780855472429909         0.823812924228172         0.646653366615293     1  1  1
   1         0.838303235231122         0.785458206893744         0.814335960623862     1  1  1
   6         0.785898203036312         0.746484312872307         0.723680906285523     1  1  1
 Force (eV/Angstrom)
   1        -0.151452425564697         1.114504545163936         0.275697572532483
   1         0.293648906728497         0.590675300431105        -0.004901574575169
   1        -0.083841981204848        -0.265219510063084        -0.053161702109033
   1         0.285815585263892         0.034726882221863         0.561852285463355
   6        -0.336214244216883        -1.482082352146877        -0.783087955388122
 Velocity (bohr/fs)
   1         0.032528519366979         0.035957652853183        -0.007530067314702
   1         0.011398641656185         0.067398102293428         0.015326465462346
   1         0.042810893961602         0.044737223748340         0.063522433930208
   1        -0.017577742193610        -0.001397829506640        -0.021758962879147
   6         0.013552191256338         0.007090826276081         0.015017247536328
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3690000000E+03, Etot,Ep,Ek (eV) =   -0.2193428143E+03  -0.2196430046E+03   0.3001903193E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3690000000E+03   0.46448E+03   0.30000E+03   0.43712E+03   0.10000E+03   0.16087E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.847568763373291         0.669279275693383         0.683609882537854     1  1  1
   1         0.684666671360774         0.726761330708622         0.752893203531126     1  1  1
   1         0.783161053969136         0.826307249649400         0.650040272133104     1  1  1
   1         0.837236270441333         0.785367616729818         0.812915624586316     1  1  1
   6         0.786628858294289         0.746919071676983         0.724507037846589     1  1  1
 Force (eV/Angstrom)
   1         0.022521244798510         1.033206522888064         0.215577798200926
   1         0.400620930420900         0.732636296525625         0.041752892543344
   1        -0.041581418343293        -0.297051681948916         0.126007325594389
   1        -0.162808918031158        -0.171803610544380        -0.182994885909878
   6        -0.213538803117236        -1.304765514959932        -0.206139540925432
 Velocity (bohr/fs)
   1         0.033694597341128         0.016533347914614        -0.011973254646501
   1         0.005119533992661         0.055429822029665         0.014993175175654
   1         0.043945246899246         0.049822510710016         0.062863604339455
   1        -0.018690237747294        -0.000158081660421        -0.025185420826228
   6         0.013969462696921         0.009206088810474         0.015768087180515
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3700000000E+03, Etot,Ep,Ek (eV) =   -0.2193422152E+03  -0.2196138224E+03   0.2716072043E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3700000000E+03   0.42025E+03   0.30000E+03   0.43695E+03   0.10000E+03   0.16129E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.849341026056978         0.669659692341604         0.682873110112353     1  1  1
   1         0.684745849107100         0.729343912395811         0.753666625347385     1  1  1
   1         0.785506437065179         0.829085911677393         0.653306563974696     1  1  1
   1         0.836325145655547         0.785441476251320         0.811670450475387     1  1  1
   6         0.787376667297215         0.747458643351889         0.725349728763880     1  1  1
 Force (eV/Angstrom)
   1         0.333459188720114         0.698186651303478         0.039534516832088
   1         0.330305036752920         0.788590918206618         0.128297297084040
   1         0.002010427785764        -0.236076577443570         0.241322790841405
   1        -0.632113027944416        -0.379458827975106        -0.988612286092883
   6        -0.030180676206069        -0.878400550051449         0.571975517779146
 Velocity (bohr/fs)
   1         0.030475042999909         0.000874300715794        -0.014280538654345
   1        -0.001491098640890         0.041671555501472         0.013455209111541
   1         0.044303134419008         0.054644223479416         0.059541401320200
   1        -0.011500813382593         0.004827640053392        -0.014589184062482
   6         0.014154449717418         0.010863147108554         0.015490411766401
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3710000000E+03, Etot,Ep,Ek (eV) =   -0.2193400629E+03  -0.2195815359E+03   0.2414730014E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3710000000E+03   0.37362E+03   0.30000E+03   0.43632E+03   0.10000E+03   0.16167E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.850794103023239         0.669371807696197         0.682098495415459     1  1  1
   1         0.684508860276850         0.731171658209532         0.754317241536452     1  1  1
   1         0.787849895788294         0.832090545201413         0.656341862667106     1  1  1
   1         0.836019076772085         0.785878552149333         0.811371571840689     1  1  1
   6         0.788126900738296         0.748068777654183         0.726146472424724     1  1  1
 Force (eV/Angstrom)
   1         0.648363220871397         0.274798331800019        -0.174448790144890
   1         0.117756154507037         0.769947570711922         0.231610932050167
   1         0.046663909190753        -0.085701541247534         0.286901904615173
   1        -0.924471769722304        -0.451452415284487        -1.511580090150210
   6         0.111031220547536        -0.514098577827172         1.159878551568779
 Velocity (bohr/fs)
   1         0.021595255507487        -0.007925559420697        -0.013060348460061
   1        -0.005543448763603         0.027575838755593         0.010200131044200
   1         0.043862914513184         0.057554445619159         0.054764037310088
   1         0.002577233810246         0.012342558426746         0.008023028466310
   6         0.014093082848652         0.011920076433309         0.014175906561017
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3720000000E+03, Etot,Ep,Ek (eV) =   -0.2193402375E+03  -0.2195743175E+03   0.2340800175E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3720000000E+03   0.36218E+03   0.30000E+03   0.43558E+03   0.10000E+03   0.16203E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.851626569471610         0.668820887256155         0.681490862358658     1  1  1
   1         0.684159155756257         0.732262413482726         0.754746160726272     1  1  1
   1         0.790148688015968         0.835177211876274         0.659102540076452     1  1  1
   1         0.836597908335337         0.786747756379480         0.812519571240373     1  1  1
   6         0.788868214951533         0.748720209911479         0.726850042102416     1  1  1
 Force (eV/Angstrom)
   1         0.859712802111001        -0.092476740096449        -0.351224568248636
   1        -0.153037903263379         0.695233632927759         0.319261251323668
   1         0.094141196819713         0.128648529257669         0.279509406349479
   1        -0.873080868300227        -0.274960543728494        -1.448887963665712
   6         0.079839282526394        -0.446727975313681         1.212664388077232
 Velocity (bohr/fs)
   1         0.007955930843800        -0.009574510365177        -0.008306059224694
   1        -0.005224353957601         0.014324462947594         0.005217938871705
   1         0.042589446514280         0.057166024940181         0.049641306329887
   1         0.018834639707841         0.018912374561276         0.034798061241259
   6         0.013948209054557         0.012649359302997         0.012375108156947
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3730000000E+03, Etot,Ep,Ek (eV) =   -0.2193426963E+03  -0.2195917187E+03   0.2490224078E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3730000000E+03   0.38530E+03   0.30000E+03   0.43508E+03   0.10000E+03   0.16241E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.851636122481680         0.668358485158481         0.681219419965023     1  1  1
   1         0.683955938465883         0.732687694078923         0.754869484403967     1  1  1
   1         0.792357368690375         0.838140736726000         0.661595672270639     1  1  1
   1         0.838012449192999         0.787880151672829         0.815054440037563     1  1  1
   6         0.789603115610562         0.749407528188728         0.727456197467970     1  1  1
 Force (eV/Angstrom)
   1         0.916134662434773        -0.331037358361422        -0.444637252479541
   1        -0.395159719536800         0.579767073475463         0.368016809935314
   1         0.132805754011885         0.342029082653516         0.234941465300961
   1        -0.524566579924470         0.099779206502792        -0.870292335181036
   6        -0.131876584051567        -0.692543536753663         0.709756060401680
 Velocity (bohr/fs)
   1        -0.008105169361364        -0.005744168790558        -0.001108134455041
   1        -0.000266351016578         0.002793115511493        -0.000997933848824
   1         0.040536895385124         0.052909127633313         0.044988515386310
   1         0.031475227464160         0.020496747694345         0.055773166320538
   6         0.013987706206736         0.013514084778119         0.010915959992451
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3740000000E+03, Etot,Ep,Ek (eV) =   -0.2193432162E+03  -0.2196075437E+03   0.2643274697E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3740000000E+03   0.40899E+03   0.30000E+03   0.43482E+03   0.10000E+03   0.16282E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.850768755288679         0.668212950612514         0.681373582458665     1  1  1
   1         0.684130966378655         0.732558024097816         0.754640543956162     1  1  1
   1         0.794438928261792         0.840776872792270         0.663863919493314     1  1  1
   1         0.839929102950275         0.788917038734020         0.818422348957120     1  1  1
   6         0.790348610022363         0.750150479049008         0.728005337554534     1  1  1
 Force (eV/Angstrom)
   1         0.810936331459250        -0.406450992529991        -0.437501946971047
   1        -0.535149469272741         0.446455589848259         0.363567708304149
   1         0.166821168053405         0.516715169814321         0.196863707495785
   1        -0.077183502437654         0.501490945490619        -0.111892650217427
   6        -0.363522891806194        -1.052334193297508        -0.006971756779732
 Velocity (bohr/fs)
   1        -0.023725125944435         0.000925815281997         0.006870099239091
   1         0.008147541168175        -0.006488236269848        -0.007614522542716
   1         0.037827012855497         0.045142482262664         0.041083187767888
   1         0.036917568973911         0.015058746765583         0.064656233017106
   6         0.014363722408843         0.014838475152290         0.010382535357129
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3750000000E+03, Etot,Ep,Ek (eV) =   -0.2193427536E+03  -0.2196122315E+03   0.2694779047E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3750000000E+03   0.41695E+03   0.30000E+03   0.43464E+03   0.10000E+03   0.16324E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.849125163287666         0.668456469228186         0.681946519955496     1  1  1
   1         0.684818237087721         0.732001008724634         0.754063598044019     1  1  1
   1         0.796360807320545         0.842918411295296         0.665943729612327     1  1  1
   1         0.841919636427866         0.789473900794749         0.821897361045648     1  1  1
   6         0.791123306522392         0.750977964767065         0.728555037687964     1  1  1
 Force (eV/Angstrom)
   1         0.561480173091326        -0.325433202897695        -0.330707808200325
   1        -0.541995315672738         0.306068640696425         0.306853168870072
   1         0.190629715516370         0.610705986052855         0.182985411889782
   1         0.307202490916339         0.800225123598873         0.538599803311163
   6        -0.508812387150638        -1.391012229716506        -0.688004141264526
 Velocity (bohr/fs)
   1        -0.036137520276088         0.007545114313035         0.013817933500041
   1         0.017889442244630        -0.013294207680621        -0.013677935703420
   1         0.034594159486018         0.034945872182509         0.037647760519154
   1         0.034837233755486         0.003285780538630         0.060797012852692
   6         0.015025838972430         0.016693014543602         0.010910033286524
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3760000000E+03, Etot,Ep,Ek (eV) =   -0.2193423893E+03  -0.2196145695E+03   0.2721801897E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3760000000E+03   0.42114E+03   0.30000E+03   0.43450E+03   0.10000E+03   0.16366E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.846944124852633         0.669011491121785         0.682836009560020     1  1  1
   1         0.686024303408145         0.731151025750116         0.753192933583510     1  1  1
   1         0.798100216426249         0.844475384625464         0.667848386873214     1  1  1
   1         0.843616116987512         0.789264790770081         0.824856827692811     1  1  1
   6         0.791938876333445         0.751917191623779         0.729160005751110     1  1  1
 Force (eV/Angstrom)
   1         0.220875828902434        -0.108222103370120        -0.145547322178514
   1        -0.426292203405022         0.158781119932291         0.208997174028181
   1         0.201334515505782         0.605878204926550         0.206162929673166
   1         0.550032786287143         0.945135806258786         0.941856899385862
   6        -0.546505320113970        -1.601539090599978        -1.210534508851828
 Velocity (bohr/fs)
   1        -0.043213295867741         0.011467174888350         0.018125274938397
   1         0.026646817628385        -0.017498396798696        -0.018343383729540
   1         0.031049160877200         0.023942854755933         0.034128229346969
   1         0.027084235842409        -0.012499593683131         0.047407482543283
   6         0.015826842153983         0.018964409320771         0.012351054780409
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3770000000E+03, Etot,Ep,Ek (eV) =   -0.2193422071E+03  -0.2196244302E+03   0.2822231218E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3770000000E+03   0.43668E+03   0.30000E+03   0.43452E+03   0.10000E+03   0.16410E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.844551665013436         0.669670102752522         0.683864816442401     1  1  1
   1         0.687638414812886         0.730149058162808         0.752122217916769     1  1  1
   1         0.799646908989874         0.845452413914340         0.669555705854514     1  1  1
   1         0.844786108503109         0.788151000770799         0.826914752921076     1  1  1
   6         0.792798347359344         0.752985071412339         0.729862217031470     1  1  1
 Force (eV/Angstrom)
   1        -0.153361499346173         0.165344236288126         0.080604145529411
   1        -0.190394846137194         0.026584987701205         0.083972157231541
   1         0.197993745315565         0.487500404207282         0.278629318509773
   1         0.647543862394825         0.946543039569132         1.085932873860988
   6        -0.503667023413181        -1.622204170922339        -1.524690280314709
 Velocity (bohr/fs)
   1        -0.043823908228283         0.010950551518919         0.018712633305952
   1         0.032224251893246        -0.019174882920833        -0.020993053749260
   1         0.027437560590660         0.014054131904406         0.029743676601193
   1         0.016253126221873        -0.029608294799306         0.029067768466853
   6         0.016623939921370         0.021411282514706         0.014427134565012
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3780000000E+03, Etot,Ep,Ek (eV) =   -0.2193425622E+03  -0.2196446339E+03   0.3020716571E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3780000000E+03   0.46739E+03   0.30000E+03   0.43485E+03   0.10000E+03   0.16456E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842306002149253         0.670170447583401         0.684816469379447     1  1  1
   1         0.689434771354705         0.729121643538322         0.750971124458214     1  1  1
   1         0.801004082782440         0.845962809889377         0.670996322036992     1  1  1
   1         0.845336273787264         0.786131183799162         0.827933227820350     1  1  1
   6         0.793698278365032         0.754183264175379         0.730686907916524     1  1  1
 Force (eV/Angstrom)
   1        -0.461503505098604         0.371808610169661         0.274126104127282
   1         0.095631218363536        -0.092536807109996        -0.044142340519198
   1         0.178650440722316         0.278800461430977         0.382184925116933
   1         0.594574524627828         0.817350370503760         0.959439922141628
   6        -0.405000263679073        -1.373029397840650        -1.564505731332346
 Velocity (bohr/fs)
   1        -0.038262952883753         0.006092439623226         0.015504385863937
   1         0.033081312058527        -0.018578402197468        -0.021353282141699
   1         0.024031119365037         0.007123562001282         0.023767147650491
   1         0.005019172698872        -0.045561280275823         0.010569030208431
   6         0.017313633065836         0.023684713161761         0.016771884223563
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3790000000E+03, Etot,Ep,Ek (eV) =   -0.2193436716E+03  -0.2196684444E+03   0.3247727648E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3790000000E+03   0.50251E+03   0.30000E+03   0.43553E+03   0.10000E+03   0.16507E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.840502088477632         0.670314898793721         0.685505729975327     1  1  1
   1         0.691139590100973         0.728182804752095         0.749862283860291     1  1  1
   1         0.802190253132848         0.846206339248315         0.672071112434368     1  1  1
   1         0.845317314864841         0.783329002528616         0.828033330906113     1  1  1
   6         0.794630743369813         0.755491753501631         0.731637276813691     1  1  1
 Force (eV/Angstrom)
   1        -0.625900582326837         0.385240810672794         0.363054906613621
   1         0.340040612690138        -0.201660651179905        -0.149566359624806
   1         0.145159074452148         0.036115938921361         0.480305119773283
   1         0.387917438632538         0.579073156587927         0.553949839961747
   6        -0.244288513250787        -0.800419852835658        -1.241246164787081
 Velocity (bohr/fs)
   1        -0.028428264736079        -0.000754458464117         0.009741600339475
   1         0.029141013651811        -0.015917624764702        -0.019601344035675
   1         0.021102524891450         0.004275398539449         0.015966624625007
   1        -0.003866670363515        -0.058190798658025        -0.003118352916463
   6         0.017806453732530         0.025334396240849         0.018901495221247
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3800000000E+03, Etot,Ep,Ek (eV) =   -0.2193447627E+03  -0.2196785555E+03   0.3337928284E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3800000000E+03   0.51647E+03   0.30000E+03   0.43634E+03   0.10000E+03   0.16558E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839297284181808         0.670090599138280         0.685847475958468     1  1  1
   1         0.692518923418777         0.727436994683627         0.748896607545778     1  1  1
   1         0.803237477834470         0.846415298584098         0.672686156813568     1  1  1
   1         0.844927043019755         0.779972534895060         0.827603195560706     1  1  1
   6         0.795582832268653         0.756864541202728         0.732687356020259     1  1  1
 Force (eV/Angstrom)
   1        -0.637953636429659         0.181392239103781         0.328310910080971
   1         0.467460220666883        -0.309079974116152        -0.216275762862537
   1         0.100758687150666        -0.169577901535249         0.521649144896896
   1         0.039830052100813         0.267616825112701        -0.110611838852594
   6         0.037670705021531         0.023456504469779        -0.518649502845480
 Velocity (bohr/fs)
   1        -0.016997728241573        -0.005879194892055         0.003488757185968
   1         0.021837823451510        -0.011298389990601        -0.016292598715005
   1         0.018878398163121         0.005482453761203         0.006904760829191
   1        -0.007735299538225        -0.065848422924916        -0.007127985614502
   6         0.017963279985532         0.025924123969009         0.020237284452558
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3810000000E+03, Etot,Ep,Ek (eV) =   -0.2193438838E+03  -0.2196606860E+03   0.3168021377E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3810000000E+03   0.49018E+03   0.30000E+03   0.43688E+03   0.10000E+03   0.16607E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.838703126393912         0.669692671602928         0.685874964134602     1  1  1
   1         0.693450805801207         0.726987034652038         0.748137949471776     1  1  1
   1         0.804188256749223         0.846786577166111         0.672801880849555     1  1  1
   1         0.844498646018174         0.776359905574531         0.827278937397077     1  1  1
   6         0.796531895049258         0.758235444623828         0.733779098761319     1  1  1
 Force (eV/Angstrom)
   1        -0.551195582714985        -0.149343812764515         0.210261035844091
   1         0.450377473729927        -0.417401698574482        -0.244621546168055
   1         0.049455013665408        -0.271159052568463         0.457304041670264
   1        -0.367117405986960        -0.043443089402269        -0.876995758464514
   6         0.425862770679574         0.873412410269587         0.453328974688283
 Velocity (bohr/fs)
   1        -0.006242837887035        -0.006169046918837        -0.001382189313598
   1         0.013536725820046        -0.004727952396580        -0.012124156316421
   1         0.017519837054038         0.009468562098379        -0.001949076867754
   1        -0.004775250833821        -0.067875892572221         0.001804124209440
   6         0.017611450592131         0.025243385979684         0.020286863788254
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3820000000E+03, Etot,Ep,Ek (eV) =   -0.2193416890E+03  -0.2196285366E+03   0.2868475447E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3820000000E+03   0.44383E+03   0.30000E+03   0.43695E+03   0.10000E+03   0.16652E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.838636570673862         0.669437695330079         0.685701191341350     1  1  1
   1         0.693951588780988         0.726936609751346         0.747613442101527     1  1  1
   1         0.805091697535200         0.847417408040153         0.672479875401516     1  1  1
   1         0.844421652236457         0.772788859794439         0.827794135844076     1  1  1
   6         0.797446747928692         0.759536186118847         0.734834425218801     1  1  1
 Force (eV/Angstrom)
   1        -0.429501425275815        -0.476835448149953         0.071180923971076
   1         0.317523607925348        -0.519056700417432        -0.245512937459493
   1        -0.003458160358182        -0.243358194571114         0.270096939281497
   1        -0.644671873668261        -0.268696329442897        -1.383038154688207
   6         0.766056566264805         1.502643667023743         1.282462362012220
 Velocity (bohr/fs)
   1         0.002626771260546        -0.000505763299759        -0.003927603606646
   1         0.006591683260733         0.003741554407611        -0.007691287383299
   1         0.017103832816715         0.014121953354428        -0.008527828859490
   1         0.004375562696895        -0.065052844656146         0.022244298194483
   6         0.016706764567746         0.023439921047408         0.018969370133368
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3830000000E+03, Etot,Ep,Ek (eV) =   -0.2193417086E+03  -0.2196120516E+03   0.2703429369E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3830000000E+03   0.41829E+03   0.30000E+03   0.43676E+03   0.10000E+03   0.16694E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.838981131891656         0.669639143920483         0.685459284470366     1  1  1
   1         0.694148439513514         0.727383023717036         0.747323938670985     1  1  1
   1         0.805998448457566         0.848281180343172         0.671899334311768     1  1  1
   1         0.844961735630785         0.769475008998273         0.829633172531451     1  1  1
   6         0.798300062863914         0.760716219031466         0.735786730436387     1  1  1
 Force (eV/Angstrom)
   1        -0.318332495012440        -0.702861353160696        -0.040403308443046
   1         0.134888955974839        -0.596718038779443        -0.233602658215012
   1        -0.053886653846696        -0.123920376834241        -0.004172556734303
   1        -0.618194287829020        -0.389041995078017        -1.278550408161750
   6         0.858236916328273         1.811301157219257         1.549363597346474
 Velocity (bohr/fs)
   1         0.009390322618625         0.010163637600846        -0.004205962180195
   1         0.002499978501206         0.013832832093566        -0.003358075356019
   1         0.017622470157804         0.017443690190682        -0.010932899250026
   1         0.015797163014750        -0.059104134899360         0.046316208347974
   6         0.015473899584645         0.020924583410753         0.016819968500630
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3840000000E+03, Etot,Ep,Ek (eV) =   -0.2193435201E+03  -0.2196118848E+03   0.2683647155E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3840000000E+03   0.41523E+03   0.30000E+03   0.43654E+03   0.10000E+03   0.16735E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.839630399619985         0.670513368409254         0.685256051474410     1  1  1
   1         0.694216175110989         0.728400613651934         0.747258038711504     1  1  1
   1         0.806956779455844         0.849263568703933         0.671322787175583     1  1  1
   1         0.846093551968586         0.766533547545417         0.832696032232555     1  1  1
   6         0.799084434932770         0.761750748655593         0.736614574021745     1  1  1
 Force (eV/Angstrom)
   1        -0.239938549392225        -0.779964138745864        -0.099186073203143
   1        -0.030211093305486        -0.632088676466245        -0.219528640351495
   1        -0.098899568806855         0.014381964712610        -0.296041133881417
   1        -0.315351623919519        -0.466209352297590        -0.606701550293740
   6         0.684375071370947         1.867065431107378         1.214512799117349
 Velocity (bohr/fs)
   1         0.014439431489087         0.023574591687701        -0.002943489422283
   1         0.001553252121176         0.024946392340356         0.000740129775712
   1         0.019004297640737         0.018434376298878        -0.008217709874696
   1         0.024240328733687        -0.051369080022722         0.063366783479706
   6         0.014303032175197         0.018132643770314         0.014722141683409
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3850000000E+03, Etot,Ep,Ek (eV) =   -0.2193437541E+03  -0.2196043560E+03   0.2606019200E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3850000000E+03   0.40322E+03   0.30000E+03   0.43621E+03   0.10000E+03   0.16775E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.840509335507467         0.672134171254879         0.685147758965942     1  1  1
   1         0.694312828638505         0.730023236180025         0.747402270633034     1  1  1
   1         0.808009776700820         0.850232190709229         0.671029609353851     1  1  1
   1         0.847527221539788         0.764038339702052         0.836339624077635     1  1  1
   6         0.799813830598033         0.762635295401956         0.737344854810610     1  1  1
 Force (eV/Angstrom)
   1        -0.201613465347596        -0.699429357378372        -0.096911417431287
   1        -0.138191741211728        -0.615592221825657        -0.206920912670821
   1        -0.136890072891548         0.110411469941624        -0.543746087037911
   1         0.071804398187869        -0.552250356591983         0.249056933280160
   6         0.401963773722521         1.762041107198255         0.590607214560373
 Velocity (bohr/fs)
   1         0.018432911388748         0.036954506155860        -0.001169946643447
   1         0.003076319194229         0.036230654266907         0.004597020156379
   1         0.021136823737862         0.017305720882834        -0.000622515481324
   1         0.026443015887432        -0.042157937868921         0.066601389011078
   6         0.013478483449088         0.015378093303313         0.013352026443147
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3860000000E+03, Etot,Ep,Ek (eV) =   -0.2193425301E+03  -0.2195843585E+03   0.2418284080E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3860000000E+03   0.37417E+03   0.30000E+03   0.43559E+03   0.10000E+03   0.16813E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.841581254946630         0.674424464907103         0.685132229654128     1  1  1
   1         0.694541758713056         0.732235100965076         0.747744566372253     1  1  1
   1         0.809193804541450         0.851095127325015         0.671256902974382     1  1  1
   1         0.848892160246388         0.762071743551602         0.839744819685281     1  1  1
   6         0.800510936187900         0.763378295959527         0.738027691643740     1  1  1
 Force (eV/Angstrom)
   1        -0.199649221940791        -0.479646524157061        -0.035443415412371
   1        -0.173808775758874        -0.545142975797733        -0.193524456452030
   1        -0.168320756211774         0.131066719864900        -0.709118602934670
   1         0.382587234269366        -0.644495081818713         0.952475909238282
   6         0.156178142214754         1.545217499668928        -0.013136905514569
 Velocity (bohr/fs)
   1         0.022062006993973         0.047618291340628         0.000027095487356
   1         0.005898110855490         0.046728562838946         0.008218723781595
   1         0.023897208178416         0.015121746481161         0.010708629637216
   1         0.022333412057719        -0.031334345871225         0.055734498825541
   6         0.013054844721768         0.012867830613619         0.012913717153334
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3870000000E+03, Etot,Ep,Ek (eV) =   -0.2193414590E+03  -0.2195689550E+03   0.2274960658E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3870000000E+03   0.35200E+03   0.30000E+03   0.43476E+03   0.10000E+03   0.16848E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.842844277772038         0.677173874172580         0.685150626628826     1  1  1
   1         0.694937057808651         0.734968774288371         0.748272102898236     1  1  1
   1         0.810538948294151         0.851832607433901         0.672162961906155     1  1  1
   1         0.849890888079277         0.760722055352791         0.842238309402953     1  1  1
   6         0.801195495861152         0.763997167944253         0.738711583775127     1  1  1
 Force (eV/Angstrom)
   1        -0.228665706089566        -0.141826104556455         0.083614889665588
   1        -0.122323720075888        -0.422943785378910        -0.176753000856429
   1        -0.195115852870524         0.053624883856168        -0.769442667386546
   1         0.544737586197424        -0.715090165414528         1.344098237106592
   6        -0.006670036023907         1.237735551178949        -0.489379540839123
 Velocity (bohr/fs)
   1         0.025935768178874         0.053239007288260        -0.000408576432929
   1         0.008576389133644         0.055484122530289         0.011567583108916
   1         0.027184197581073         0.013451360699927         0.024081017297874
   1         0.013946511064473        -0.019037999856586         0.034963848063333
   6         0.012941365654846         0.010755524307662         0.013295135250976
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3880000000E+03, Etot,Ep,Ek (eV) =   -0.2193416727E+03  -0.2195753801E+03   0.2337074229E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3880000000E+03   0.36161E+03   0.30000E+03   0.43402E+03   0.10000E+03   0.16884E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.844326178438926         0.680059038782231         0.685088987786703     1  1  1
   1         0.695449444648928         0.738107287604487         0.748968826645007     1  1  1
   1         0.812070856111500         0.852518758031996         0.673805528087139     1  1  1
   1         0.850368195411124         0.760056848419433         0.843445234003769     1  1  1
   6         0.801880591343798         0.764516611630012         0.739434788161259     1  1  1
 Force (eV/Angstrom)
   1        -0.241865546492589         0.185016493111565         0.201468562078130
   1        -0.046215477441161        -0.276900900584546        -0.145654516649891
   1        -0.214342609562342        -0.073872942914242        -0.750115897047872
   1         0.562307511008968        -0.745732591639187         1.419702347390697
   6        -0.065998019875917         0.917198213100665        -0.723479286590608
 Velocity (bohr/fs)
   1         0.030191341784300         0.052848385248736        -0.002986925067428
   1         0.010100689499448         0.061813650180450         0.014483497650536
   1         0.030887417326170         0.013634487974079         0.037824192237304
   1         0.003934185911077        -0.005826042663503         0.009967513062199
   6         0.012996521882750         0.009119894781745         0.014215714686778
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3890000000E+03, Etot,Ep,Ek (eV) =   -0.2193425754E+03  -0.2196056530E+03   0.2630776412E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3890000000E+03   0.40705E+03   0.30000E+03   0.43375E+03   0.10000E+03   0.16925E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.846039591778398         0.682767106391448         0.684834504093693     1  1  1
   1         0.696006068747683         0.741510849285136         0.749804970275727     1  1  1
   1         0.813807931763243         0.853275619496908         0.676166102014951     1  1  1
   1         0.850307264384613         0.760105453551607         0.843293225554867     1  1  1
   6         0.802570988500817         0.764962376040695         0.740216110224253     1  1  1
 Force (eV/Angstrom)
   1        -0.219031541896835         0.451378647000502         0.291323107064942
   1         0.061794788974662        -0.113603347688435        -0.102106593103467
   1        -0.229160162848662        -0.250959726048010        -0.651378483148720
   1         0.431368987367560        -0.724030951648231         1.165076408918157
   6        -0.051350936420436         0.640959249173508        -0.698521025547421
 Velocity (bohr/fs)
   1         0.034359782187363         0.047092707286816        -0.007443826088711
   1         0.009959787260566         0.065345444429264         0.016724295968036
   1         0.034898540247013         0.016572336043957         0.050499572373666
   1        -0.005052812201412         0.007466776690592        -0.013409714679527
   6         0.013085591635582         0.007937228106059         0.015295035886785
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3900000000E+03, Etot,Ep,Ek (eV) =   -0.2193442313E+03  -0.2196453006E+03   0.3010692943E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3900000000E+03   0.46584E+03   0.30000E+03   0.43407E+03   0.10000E+03   0.16971E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.847962661178354         0.685043116279219         0.684301167161436     1  1  1
   1         0.696503543137210         0.745023151607101         0.750738849903164     1  1  1
   1         0.815764358548374         0.854272698544402         0.679150172656883     1  1  1
   1         0.849833428797767         0.760847098031798         0.842026010921771     1  1  1
   6         0.803265510720135         0.765356651675935         0.741053545046792     1  1  1
 Force (eV/Angstrom)
   1        -0.122034278463076         0.559175252962142         0.292540778297626
   1         0.147663395101629         0.041091282761582        -0.044627961570831
   1        -0.233412673422294        -0.416008535524179        -0.511287212201570
   1         0.155901582094303        -0.643185298032896         0.580825613842917
   6         0.046125694148271         0.461548936753385        -0.311436942028180
 Velocity (bohr/fs)
   1         0.037444445947467         0.037953066763596        -0.012724401451293
   1         0.008065407844313         0.066001257253352         0.018051391021657
   1         0.039082136430728         0.022604523096416         0.061014940732120
   1        -0.010364198259045         0.019832138934062        -0.029199982647805
   6         0.013089557678846         0.007100406589148         0.016061610293425
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3910000000E+03, Etot,Ep,Ek (eV) =   -0.2193451993E+03  -0.2196690478E+03   0.3238485054E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3910000000E+03   0.50108E+03   0.30000E+03   0.43474E+03   0.10000E+03   0.17022E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.850002541270711         0.686783885992715         0.683487811440205     1  1  1
   1         0.696859674752877         0.748496121527944         0.751715447225638     1  1  1
   1         0.817944206951931         0.855667979193046         0.682623645244115     1  1  1
   1         0.849210364879503         0.762204396744157         0.840202832481032     1  1  1
   6         0.803956327625096         0.765713850711389         0.741915997851041     1  1  1
 Force (eV/Angstrom)
   1         0.049170416833037         0.493999758472080         0.186413262511179
   1         0.177636955480648         0.170961274483473         0.021319969458466
   1        -0.218801354321094        -0.512428622328436        -0.364335163339508
   1        -0.234189494304377        -0.508481665211600        -0.274834928285121
   6         0.224115936966421         0.357582221555109         0.438775419992488
 Velocity (bohr/fs)
   1         0.038103440487448         0.028427952850423        -0.017056152345825
   1         0.005123329973445         0.064083413835677         0.018262192908852
   1         0.043172045591719         0.031001484279274         0.068934235038766
   1        -0.009656147580165         0.030248032679969        -0.031967420257570
   6         0.012884439916848         0.006478672812298         0.015964958332331
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3920000000E+03, Etot,Ep,Ek (eV) =   -0.2193437461E+03  -0.2196641410E+03   0.3203948960E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3920000000E+03   0.49574E+03   0.30000E+03   0.43535E+03   0.10000E+03   0.17071E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.851995355649169         0.688051801238108         0.682496021736811     1  1  1
   1         0.697045773030148         0.751805448043856         0.752671637164009     1  1  1
   1         0.820333491081403         0.857553754339909         0.686445857900380     1  1  1
   1         0.848811466149309         0.764048411944166         0.838642724864927     1  1  1
   6         0.804629141115383         0.766042324877466         0.742743203470545     1  1  1
 Force (eV/Angstrom)
   1         0.257173448282163         0.309700616692123         0.000492787867066
   1         0.131309891106619         0.266312766643092         0.086584513403753
   1        -0.175854518073375        -0.489782035062126        -0.239123594942440
   1        -0.628439535790090        -0.339668224700885        -1.164602267421890
   6         0.417235098467356         0.253143604544765         1.324646754762073
 Velocity (bohr/fs)
   1         0.035332808654995         0.021159134712519        -0.018746566001281
   1         0.002329156284447         0.060128624738153         0.017286284365784
   1         0.046741387913980         0.040065666939326         0.074392030136573
   1        -0.001854367546217         0.037918860632733        -0.018948878124390
   6         0.012397644124132         0.006015122048016         0.014626492425167
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3930000000E+03, Etot,Ep,Ek (eV) =   -0.2193417036E+03  -0.2196517788E+03   0.3100751337E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3930000000E+03   0.47977E+03   0.30000E+03   0.43580E+03   0.10000E+03   0.17119E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.853742004696548         0.689023272370187         0.681503760338965     1  1  1
   1         0.697106182038040         0.754859861112017         0.753544948774345     1  1  1
   1         0.822891102407764         0.859908346767963         0.690496958644865     1  1  1
   1         0.849014107070370         0.766217556124440         0.838197369586794     1  1  1
   6         0.805268437772393         0.766350463812830         0.743463999143728     1  1  1
 Force (eV/Angstrom)
   1         0.441969092808691         0.095161492965529        -0.201963054962257
   1         0.026857490353016         0.331924432376224         0.141113217470759
   1        -0.104215272755480        -0.342896242105553        -0.145632127953719
   1        -0.827162350317845        -0.156380262269162        -1.655884298440077
   6         0.465150422304717         0.071561894518590         1.865108650361683
 Velocity (bohr/fs)
   1         0.029009631335807         0.017497485250893        -0.016924430816374
   1         0.000898660583928         0.054718054409489         0.015226943039980
   1         0.049274392051299         0.047596566701414         0.077871833635082
   1         0.011310371102991         0.042405216930166         0.006560135609069
   6         0.011727899264712         0.005768665330738         0.012205416563090
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3940000000E+03, Etot,Ep,Ek (eV) =   -0.2193430180E+03  -0.2196586381E+03   0.3156201011E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3940000000E+03   0.48835E+03   0.30000E+03   0.43632E+03   0.10000E+03   0.17168E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.855065602807739         0.689903655325869         0.680704817118493     1  1  1
   1         0.697140883170376         0.757596557524997         0.754283187412994     1  1  1
   1         0.825548468150036         0.862591158020814         0.694687457842935     1  1  1
   1         0.850008504275694         0.768536386826759         0.839337019717572     1  1  1
   6         0.805870368519367         0.766652854123267         0.744034969128929     1  1  1
 Force (eV/Angstrom)
   1         0.557292304054164        -0.069002632919300        -0.357717383343365
   1        -0.099678998963895         0.370035188438823         0.176919629065347
   1        -0.006597192045099        -0.100392116379043        -0.064982721785312
   1        -0.686264879298038         0.039879147159293        -1.434473216418336
   6         0.241031912649065        -0.241877883078168         1.682672368401503
 Velocity (bohr/fs)
   1         0.019972122345546         0.017260899575128        -0.011862575121017
   1         0.001557272075196         0.048369398888688         0.012350593849676
   1         0.050276600932791         0.051605750422170         0.079776674154264
   1         0.024998093091153         0.043458875040533         0.034509913226155
   6         0.011191895468736         0.005897937916393         0.009512593478703
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3950000000E+03, Etot,Ep,Ek (eV) =   -0.2193451870E+03  -0.2196688872E+03   0.3237001626E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3950000000E+03   0.50085E+03   0.30000E+03   0.43697E+03   0.10000E+03   0.17218E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.855855763095343         0.690850087308351         0.680248279456185     1  1  1
   1         0.697270996616642         0.759979057829157         0.754852079335043     1  1  1
   1         0.828212148696480         0.865370064180550         0.698940158225962     1  1  1
   1         0.851659791305179         0.770817045379001         0.841849741511090     1  1  1
   6         0.806452936977645         0.766974674679890         0.744470768680388     1  1  1
 Force (eV/Angstrom)
   1         0.579364766413570        -0.143354020960695        -0.428254074447330
   1        -0.212368277446742         0.387851468562873         0.190768108632324
   1         0.099745275827386         0.180851663822480         0.012144736465948
   1        -0.286008388108817         0.255492793607309        -0.666524506548712
   6        -0.173719963939680        -0.683847917364117         0.892048259316829
 Velocity (bohr/fs)
   1         0.009691980907632         0.019181493300260        -0.004754100663610
   1         0.004379486637674         0.041514928679235         0.009025156436118
   1         0.049434152052797         0.050878059063678         0.080254550882866
   1         0.033791516336329         0.040787475366204         0.053511733840306
   6         0.011140804612682         0.006600578747961         0.007558338944531
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3960000000E+03, Etot,Ep,Ek (eV) =   -0.2193448889E+03  -0.2196518107E+03   0.3069218502E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3960000000E+03   0.47489E+03   0.30000E+03   0.43735E+03   0.10000E+03   0.17266E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.856091357892253         0.691933737150092         0.680201664772811     1  1  1
   1         0.697604388074995         0.761990308356925         0.755238368834739     1  1  1
   1         0.830780353489064         0.867975859896738         0.703181233718889     1  1  1
   1         0.853584844347528         0.772853147315670         0.845000457727918     1  1  1
   6         0.807049460501279         0.767351429293398         0.744834909272922     1  1  1
 Force (eV/Angstrom)
   1         0.504698034361534        -0.113907286653717        -0.397128844579359
   1        -0.279388976038584         0.389022795723190         0.183366043073949
   1         0.197691084390495         0.435426252123835         0.103379401578502
   1         0.159525024424261         0.472031608725702         0.197926707046934
   6        -0.574878549053733        -1.188325624935122        -0.090454237005051
 Velocity (bohr/fs)
   1        -0.000112488011883         0.021508213203292         0.002710818500215
   1         0.008827032208185         0.034488730959769         0.005641416435529
   1         0.046744081378658         0.045304325080408         0.079209728737783
   1         0.034935455790015         0.034207607128162         0.057749820930541
   6         0.011709002972746         0.008021588699257         0.006949916137100
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3970000000E+03, Etot,Ep,Ek (eV) =   -0.2193429329E+03  -0.2196085215E+03   0.2655885949E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3970000000E+03   0.41094E+03   0.30000E+03   0.43708E+03   0.10000E+03   0.17307E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.855843857876871         0.693126418562234         0.680535180130700     1  1  1
   1         0.698205209473126         0.763629187918924         0.755449141137759     1  1  1
   1         0.833159329216338         0.870164867456018         0.707323354888239     1  1  1
   1         0.855357200714868         0.774437422603756         0.847961719342433     1  1  1
   6         0.807692164484214         0.767823643066493         0.745206316127552     1  1  1
 Force (eV/Angstrom)
   1         0.349247645852083         0.006176966574315        -0.272950243511971
   1        -0.283177826255224         0.374635521485064         0.158382280933235
   1         0.271779435061014         0.608527680037328         0.219519874489563
   1         0.500928599699968         0.657053896281288         0.849386983391560
   6        -0.831947523619502        -1.653065710373717        -0.957242507282035
 Velocity (bohr/fs)
   1        -0.007835734187863         0.022482546585226         0.008771140455835
   1         0.013914992725137         0.027582060764238         0.002550579983407
   1         0.042498101244205         0.035862608351486         0.076289366638761
   1         0.028962188350272         0.023995944359730         0.048277717912574
   6         0.012776806679958         0.010178250606807         0.007745134884687
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3980000000E+03, Etot,Ep,Ek (eV) =   -0.2193412208E+03  -0.2195660069E+03   0.2247860909E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3980000000E+03   0.34780E+03   0.30000E+03   0.43619E+03   0.10000E+03   0.17341E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.855262059500036         0.694313187408238         0.681129962300973     1  1  1
   1         0.699077087482351         0.764909467952875         0.755508310594982     1  1  1
   1         0.835278158824099         0.871771394907696         0.711255352567225     1  1  1
   1         0.856650070356747         0.775392768696405         0.850109951348416     1  1  1
   6         0.808401699485313         0.768428648946520         0.745654619047831     1  1  1
 Force (eV/Angstrom)
   1         0.151907625385527         0.173198278897189        -0.092301102906010
   1        -0.222209523396440         0.345092163495296         0.121878800266411
   1         0.309641117625698         0.658576388108334         0.361359761592819
   1         0.691910116482299         0.790549225036633         1.191594600620270
   6        -0.925822538583953        -1.974881756527320        -1.586369903269524
 Velocity (bohr/fs)
   1        -0.012368277207684         0.020860242953094         0.012074542686044
   1         0.018485811462237         0.021072707511955         0.000015845779810
   1         0.037239623844272         0.024402679604698         0.071035781390861
   1         0.018173929487001         0.010903548051503         0.029818694605586
   6         0.014110982542423         0.012931921319894         0.009675777779680
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.3990000000E+03, Etot,Ep,Ek (eV) =   -0.2193409721E+03  -0.2195496968E+03   0.2087246799E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.3990000000E+03   0.32295E+03   0.30000E+03   0.43506E+03   0.10000E+03   0.17374E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.854534855790160         0.695334171598197         0.681813094694443     1  1  1
   1         0.700161663502438         0.765859427235412         0.755450818182871     1  1  1
   1         0.837100601270801         0.872747535841235         0.714841458219075     1  1  1
   1         0.857280646577437         0.775591404432616         0.851117594069874     1  1  1
   6         0.809185606560536         0.769192298677026         0.746230356346855     1  1  1
 Force (eV/Angstrom)
   1        -0.035485891321241         0.320168341664527         0.085354855842638
   1        -0.107665623447753         0.301337795946976         0.079633535720540
   1         0.306888983549209         0.569282898341814         0.525565657877165
   1         0.734723432010666         0.867338656620851         1.227381358848489
   6        -0.888776490774456        -2.061462748471907        -1.912587945861636
 Velocity (bohr/fs)
   1        -0.013421217380867         0.016398141962483         0.012137365857719
   1         0.021469264655394         0.015226272746862        -0.001806669884107
   1         0.031663609050117         0.013297688083053         0.063014260218007
   1         0.005271185959840        -0.004090703384973         0.007941018704606
   6         0.015488292508658         0.015995571979874         0.012331543289897
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2195664370E+03   0.2271477466E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4000000000E+03   0.35146E+03   0.30000E+03   0.43422E+03   0.10000E+03   0.17409E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.853841619024555         0.696048692013013         0.682414525782868     1  1  1
   1         0.701349296599447         0.766520947261092         0.755317100889007     1  1  1
   1         0.838629290887477         0.873178761605326         0.717924494658144     1  1  1
   1         0.857207948653377         0.774959827295018         0.850950392574012     1  1  1
   6         0.810040909770868         0.770121547379196         0.746959733384111     1  1  1
 Force (eV/Angstrom)
   1        -0.159505979426673         0.368016747144785         0.190835920292963
   1         0.028090108391972         0.246408579584144         0.039748121067534
   1         0.251590751964587         0.336003679654484         0.678792107065361
   1         0.625381355627813         0.882170675726024         0.949083590336710
   6        -0.745658781982143        -1.838192018826255        -1.863684685921852
 Velocity (bohr/fs)
   1        -0.011728525693002         0.010235900668062         0.009698029756091
   1         0.022323818142763         0.010334783071703        -0.002903922663689
   1         0.026774355780956         0.005141162723882         0.052438600842264
   1        -0.007072584135284        -0.020034625084619        -0.011814714088129
   6         0.016830527965599         0.019070678290767         0.015290162590787
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4010000000E+03, Etot,Ep,Ek (eV) =   -0.2193411064E+03  -0.2196012767E+03   0.2601703278E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4010000000E+03   0.40255E+03   0.30000E+03   0.43391E+03   0.10000E+03   0.17449E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.853297311396014         0.696414220516737         0.682836389750707     1  1  1
   1         0.702517178314925         0.766949909806698         0.755144408553260     1  1  1
   1         0.839925717979490         0.873290009573644         0.720374557451480     1  1  1
   1         0.856534377431779         0.773477435583396         0.849870955441037     1  1  1
   6         0.810961492642004         0.771204555940135         0.747843709593043     1  1  1
 Force (eV/Angstrom)
   1        -0.193723086058320         0.277296949795112         0.187080744085703
   1         0.142580386121754         0.181603178007712         0.009367240238761
   1         0.163375880364719         0.016395976220025         0.811340123812245
   1         0.377264476943184         0.850817986276544         0.377563249764977
   6        -0.491778172172995        -1.327049562569062        -1.390952078953979
 Velocity (bohr/fs)
   1        -0.008533855244444         0.004399561592078         0.006280079995784
   1         0.020780241923986         0.006463763817564        -0.003348131276930
   1         0.023021319105960         0.001953993612647         0.038961563226767
   1        -0.016140702601941        -0.035708102176839        -0.023813158921445
   6         0.017769762596485         0.021473147764774         0.017760484452649
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4020000000E+03, Etot,Ep,Ek (eV) =   -0.2193417835E+03  -0.2196279847E+03   0.2862011973E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4020000000E+03   0.44283E+03   0.30000E+03   0.43400E+03   0.10000E+03   0.17493E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852938434681652         0.696514321559307         0.683079180825859     1  1  1
   1         0.703548582691123         0.767205042562573         0.754962749934990     1  1  1
   1         0.841065762373564         0.873385563383247         0.722048008928481     1  1  1
   1         0.855499690257147         0.771180644513366         0.848430116370954     1  1  1
   6         0.811921580451883         0.772394167466890         0.748839422108672     1  1  1
 Force (eV/Angstrom)
   1        -0.156484648808083         0.073711178836811         0.092303708000299
   1         0.199312789393829         0.109687193686989        -0.008469692944820
   1         0.060151017798203        -0.298801490716461         0.879507226481492
   1         0.022009396425286         0.788496624947214        -0.419570796930110
   6        -0.127339647130410        -0.670778116886591        -0.545243756959410
 Velocity (bohr/fs)
   1        -0.005366510281203         0.001224977716302         0.003753274191623
   1         0.017688095407437         0.003829278625569        -0.003356248864344
   1         0.020999699579723         0.004508122476400         0.023669220124738
   1        -0.019751810998075        -0.050534373444112        -0.023433234723076
   6         0.018239683019126         0.022989531235291         0.019230088358659
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4030000000E+03, Etot,Ep,Ek (eV) =   -0.2193402854E+03  -0.2196377401E+03   0.2974546853E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4030000000E+03   0.46024E+03   0.30000E+03   0.43426E+03   0.10000E+03   0.17539E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852729344407686         0.696543866574946         0.683233619184228     1  1  1
   1         0.704389205712880         0.767355183203089         0.754789198470790     1  1  1
   1         0.842148230469191         0.873767128709128         0.722879599828349     1  1  1
   1         0.854443935781851         0.768129107826973         0.847390888683491     1  1  1
   6         0.812891897558718         0.773637663142875         0.749878934496758     1  1  1
 Force (eV/Angstrom)
   1        -0.091421826965889        -0.165537564377639        -0.032717191693820
   1         0.186182112166101         0.032849637093711        -0.015991379672616
   1        -0.026945408421603        -0.491193191023311         0.843218973215886
   1        -0.331848685943311         0.710215973368795        -1.198058864801836
   6         0.261706913991155        -0.084147892799316         0.404053376252687
 Velocity (bohr/fs)
   1        -0.003124397245930         0.002055472907525         0.003214362472919
   1         0.014201606637346         0.002540148580449        -0.003135018299063
   1         0.020699381770779         0.011652983731820         0.008088558681792
   1        -0.016949565886489        -0.064089013524898        -0.008803086238692
   6         0.018137696093756         0.023562532267523         0.019337254137620
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4040000000E+03, Etot,Ep,Ek (eV) =   -0.2193389533E+03  -0.2196520457E+03   0.3130924225E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4040000000E+03   0.48444E+03   0.30000E+03   0.43476E+03   0.10000E+03   0.17588E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852607762717727         0.696731863443269         0.683419374299359     1  1  1
   1         0.705051616008600         0.767473880310671         0.754630953887211     1  1  1
   1         0.843256490595175         0.874618862068685         0.722904065112795     1  1  1
   1         0.853705825457571         0.764397755431026         0.847498437846738     1  1  1
   6         0.813841191537258         0.774887918487220         0.750885988949984     1  1  1
 Force (eV/Angstrom)
   1        -0.038005044432553        -0.363614392014034        -0.127645483801071
   1         0.115697814605646        -0.046431331267919        -0.018160301618868
   1        -0.071078427565405        -0.476153750592501         0.683324786201004
   1        -0.508247910772050         0.588731071467026        -1.538665299096458
   6         0.495601899474303         0.297566734468575         1.003075253531299
 Velocity (bohr/fs)
   1        -0.001953836151989         0.006841223240839         0.004664712827729
   1         0.011471347507208         0.002662983990271        -0.002826144036860
   1         0.021585927875505         0.020401852355186        -0.005717791681657
   1        -0.009351573439928        -0.075836936172998         0.015948364495566
   6         0.017562886474977         0.023400543920314         0.018269220784675
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4050000000E+03, Etot,Ep,Ek (eV) =   -0.2193411457E+03  -0.2196858683E+03   0.3447226626E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4050000000E+03   0.53338E+03   0.30000E+03   0.43575E+03   0.10000E+03   0.17641E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852522559294683         0.697267910461378         0.683727311128779     1  1  1
   1         0.705603280848178         0.767637021291095         0.754490092267115     1  1  1
   1         0.844432786689768         0.875926367773492         0.722274454817690     1  1  1
   1         0.853454207872187         0.760102872157016         0.849078790891193     1  1  1
   6         0.814750673413946         0.776114270054858         0.751812465555947     1  1  1
 Force (eV/Angstrom)
   1        -0.019460827805974        -0.470217651263871        -0.156954906830441
   1         0.019037225579216        -0.124316194670635        -0.021747638344349
   1        -0.065268823058205        -0.264135135077064         0.419328015884248
   1        -0.414196787361413         0.349014669437965        -1.186092821502594
   6         0.476942018707562         0.511899601626653         0.951392980949053
 Velocity (bohr/fs)
   1        -0.001434103939158         0.014382557881755         0.007238692566203
   1         0.010252778331218         0.004207256895818        -0.002465209082970
   1         0.022819078187503         0.027097164993735        -0.015690392087585
   1        -0.001008809195685        -0.084318085940832         0.040591592071966
   6         0.016824709936005         0.022786145899596         0.016785747833082
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4060000000E+03, Etot,Ep,Ek (eV) =   -0.2193434449E+03  -0.2197095013E+03   0.3660564262E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4060000000E+03   0.56639E+03   0.30000E+03   0.43705E+03   0.10000E+03   0.17698E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852455983693260         0.698254047815702         0.684185484527575     1  1  1
   1         0.706136723336386         0.767919157204411         0.754370047393962     1  1  1
   1         0.845671557824240         0.877486702506375         0.721243465528950     1  1  1
   1         0.853599057690317         0.755473913525586         0.851794466940597     1  1  1
   6         0.815621842152112         0.777299500313033         0.752662515993448     1  1  1
 Force (eV/Angstrom)
   1        -0.041016933236071        -0.471321379595591        -0.115269701301960
   1        -0.073288708537753        -0.196095740199294        -0.030943475333484
   1        -0.028615545568079         0.045641610192892         0.102307646483979
   1        -0.151225774540273        -0.030542498380432        -0.359531040213706
   6         0.294171016248869         0.651736979404497         0.409117969171508
 Velocity (bohr/fs)
   1        -0.000887131634569         0.022898014881084         0.009700743388031
   1         0.010743438999699         0.007105123010796        -0.001988660689261
   1         0.023668186166825         0.029073261740446        -0.020408163636745
   1         0.004104979351062        -0.087198408465165         0.054570506487832
   6         0.016239422690197         0.021902926943672         0.015753098051805
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4070000000E+03, Etot,Ep,Ek (eV) =   -0.2193427782E+03  -0.2196898719E+03   0.3470937549E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4070000000E+03   0.53705E+03   0.30000E+03   0.43805E+03   0.10000E+03   0.17752E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852428669325908         0.699691331990308         0.684753993594280     1  1  1
   1         0.706740317464751         0.768388995126360         0.754279621483813     1  1  1
   1         0.846937719637243         0.879003349284070         0.720114547796052     1  1  1
   1         0.853888660176758         0.750874190043724         0.854854284572809     1  1  1
   6         0.816469379894364         0.778432376011970         0.753479701653240     1  1  1
 Force (eV/Angstrom)
   1        -0.094706859718122        -0.378349374331067        -0.015519023709711
   1        -0.139497369919559        -0.256458624985628        -0.046097970886685
   1         0.013043687403518         0.337280355255937        -0.209500473690020
   1         0.108002264112626        -0.471947067712792         0.502067369391355
   6         0.117685500182641         0.765567412844786        -0.224935515914783
 Velocity (bohr/fs)
   1         0.000340380008397         0.030582597815521         0.010883621343517
   1         0.012667916521895         0.011198110247950        -0.001291883284446
   1         0.023809020996029         0.025610043090974        -0.019438691441975
   1         0.004495900951063        -0.082653797830413         0.053281380979305
   6         0.015926816943383         0.020827170022693         0.015613300595523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4080000000E+03, Etot,Ep,Ek (eV) =   -0.2193404979E+03  -0.2196352121E+03   0.2947142492E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4080000000E+03   0.45600E+03   0.30000E+03   0.43823E+03   0.10000E+03   0.17797E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852492007961942         0.701490770577114         0.685337357404485     1  1  1
   1         0.707477437882398         0.769104314153569         0.754233320355367     1  1  1
   1         0.848191396088132         0.880197152739979         0.719186163025682     1  1  1
   1         0.854074883355263         0.746726212288150         0.857433525454052     1  1  1
   6         0.817307463865102         0.779503753060785         0.754314956565147     1  1  1
 Force (eV/Angstrom)
   1        -0.164193049394552        -0.220096379926641         0.119024648245675
   1        -0.161738976137106        -0.299439795964948        -0.062649519673641
   1         0.036826672745803         0.521711408031978        -0.468821863810717
   1         0.265784578832520        -0.864382714695611         1.110453207577292
   6         0.030006224429097         0.856175084822830        -0.695210948132191
 Velocity (bohr/fs)
   1         0.002681919733167         0.035995054357191         0.009947496906785
   1         0.015392354986373         0.016225760663333        -0.000308350420380
   1         0.023357984030514         0.017841159185674        -0.013303815980254
   1         0.001115302076570        -0.070567778636250         0.038697440023427
   6         0.015814716539411         0.019596241278344         0.016311706620669
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4090000000E+03, Etot,Ep,Ek (eV) =   -0.2193385534E+03  -0.2195807790E+03   0.2422256103E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4090000000E+03   0.37479E+03   0.30000E+03   0.43760E+03   0.10000E+03   0.17835E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.852712511486636         0.703500884482839         0.685806791327536     1  1  1
   1         0.708369374160217         0.770106255680124         0.754246987080739     1  1  1
   1         0.849409822204472         0.880891576254669         0.718706532549713     1  1  1
   1         0.854006698665144         0.743405617991343         0.858949845247142     1  1  1
   6         0.818143137411536         0.780506352871828         0.755206058335399     1  1  1
 Force (eV/Angstrom)
   1        -0.226022170742802        -0.041568127072446         0.255037546648719
   1        -0.132728919241702        -0.321092012783200        -0.074774387541492
   1         0.027344780962793         0.554950387123512        -0.650043555249247
   1         0.307163747253928        -1.144518471590046         1.392659660591865
   6         0.031674129974945         0.945337013733186        -0.922715956402153
 Velocity (bohr/fs)
   1         0.006211099956881         0.038361597627911         0.006564407697206
   1         0.018055578303299         0.021837967657329         0.000934537377380
   1         0.022777605271132         0.008103626360192        -0.003184585601304
   1        -0.004066550904259        -0.052398896511310         0.016058814013517
   6         0.015767900154377         0.018228864503922         0.017539739268214
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4100000000E+03, Etot,Ep,Ek (eV) =   -0.2193382392E+03  -0.2195563598E+03   0.2181205970E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4100000000E+03   0.33749E+03   0.30000E+03   0.43660E+03   0.10000E+03   0.17868E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.853149362472017         0.705550787223031         0.686032104395467     1  1  1
   1         0.709388357995113         0.771415545115890         0.754332227531893     1  1  1
   1         0.850602074012756         0.881054803618699         0.718849121000555     1  1  1
   1         0.853644498142351         0.741180551908541         0.859133117135320     1  1  1
   6         0.818976266549465         0.781433012995159         0.756171282625513     1  1  1
 Force (eV/Angstrom)
   1        -0.254581103593858         0.101856433342583         0.349678985755493
   1        -0.060387457052536        -0.321076959480539        -0.077148840256601
   1        -0.020218862371001         0.433867274380090        -0.743924650889994
   1         0.243310067625945        -1.277099244832359         1.351201689109925
   6         0.098261605693330         1.058157655646327        -0.883294978786836
 Velocity (bohr/fs)
   1         0.010557766831237         0.037816338788098         0.001095237052448
   1         0.019802159320443         0.027645865248811         0.002308559771686
   1         0.022713157116186        -0.000839427513022         0.009422726394010
   1        -0.009045140156780        -0.030497328060999        -0.008757186778481
   6         0.015669276832745         0.016708179696540         0.018910530732290
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4110000000E+03, Etot,Ep,Ek (eV) =   -0.2193395137E+03  -0.2195668537E+03   0.2273400157E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4110000000E+03   0.35176E+03   0.30000E+03   0.43575E+03   0.10000E+03   0.17904E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.853829897407167         0.707503193418366         0.685922706225223     1  1  1
   1         0.710465144447104         0.773032168051909         0.754491314524869     1  1  1
   1         0.851813679230122         0.880802735072688         0.719703790963730     1  1  1
   1         0.853049402257487         0.740177919792101         0.858023024512591     1  1  1
   6         0.819801502253050         0.782274670457266         0.757207462716439     1  1  1
 Force (eV/Angstrom)
   1        -0.232681848162584         0.167229788066437         0.366645712723509
   1         0.036087614119683        -0.302265839897392        -0.067848275753748
   1        -0.102401953809456         0.182868996276128        -0.753384095764494
   1         0.083072508995750        -1.235768253588105         0.987664972138024
   6         0.219905528059698         1.187272287171231        -0.539599136017183
 Velocity (bohr/fs)
   1         0.014964665087234         0.035382672129129        -0.005383338946560
   1         0.020021931693975         0.033283495373500         0.003619941101556
   1         0.023822162960005        -0.006417306942944         0.022964669774961
   1        -0.011997005884551        -0.007770479330918        -0.029910339041155
   6         0.015427782840322         0.015003862109740         0.019990530342953
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4120000000E+03, Etot,Ep,Ek (eV) =   -0.2193417793E+03  -0.2195912979E+03   0.2495185905E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4120000000E+03   0.38607E+03   0.30000E+03   0.43525E+03   0.10000E+03   0.17942E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.854733154417912         0.709295527971700         0.685462356337901     1  1  1
   1         0.711507387988321         0.774938118564509         0.754715345598875     1  1  1
   1         0.853123303162216         0.880375625101083         0.721279596979649     1  1  1
   1         0.852374789720275         0.740358159792961         0.855967543178522     1  1  1
   6         0.820609072767517         0.783020953375261         0.758286989242853     1  1  1
 Force (eV/Angstrom)
   1        -0.161655844324107         0.144338757091785         0.292873302919137
   1         0.129425702853942        -0.270238209634945        -0.050485175775618
   1        -0.204309663980534        -0.142601670431672        -0.694892908541501
   1        -0.169583184139853        -0.993880476961316         0.293762892290168
   6         0.407055125873828         1.264256787190967         0.150996327866446
 Velocity (bohr/fs)
   1         0.018531129730255         0.032564787302606        -0.011348153610502
   1         0.018524997963869         0.038461330233181         0.004690171208916
   1         0.026596120817176        -0.006781492250688         0.036063160808335
   1        -0.011214586983127         0.012394885318139        -0.041499814909531
   6         0.014951909579547         0.013143111953918         0.020285486149670
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4130000000E+03, Etot,Ep,Ek (eV) =   -0.2193423967E+03  -0.2195981876E+03   0.2557909154E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4130000000E+03   0.39578E+03   0.30000E+03   0.43486E+03   0.10000E+03   0.17982E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.855791147715411         0.710949702080537         0.684721669370451     1  1  1
   1         0.712425745797142         0.777102739942200         0.754987700868448     1  1  1
   1         0.854628491435857         0.880085012842009         0.723520551532630     1  1  1
   1         0.851862501485778         0.741489737959947         0.853630873253162     1  1  1
   6         0.821383944214149         0.783665677521925         0.759354386111993     1  1  1
 Force (eV/Angstrom)
   1        -0.061128325046278         0.058563103125450         0.146497384640810
   1         0.189736292695795        -0.231258394170371        -0.033750590596450
   1        -0.297906225902687        -0.454783889356763        -0.598981739299253
   1        -0.489230539244359        -0.558515713422984        -0.675060864656346
   6         0.657243829367206         1.190728061057424         1.155905928721913
 Velocity (bohr/fs)
   1         0.020546031876875         0.030729704518851        -0.015321905174754
   1         0.015638436536413         0.042996960329275         0.005452015405318
   1         0.031138256272544        -0.001378624308235         0.047765207739042
   1        -0.005256151115710         0.026435049954832        -0.038051283960525
   6         0.014144089485746         0.011279738809910         0.019293526232481
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4140000000E+03, Etot,Ep,Ek (eV) =   -0.2193396180E+03  -0.2195823560E+03   0.2427380621E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4140000000E+03   0.37558E+03   0.30000E+03   0.43426E+03   0.10000E+03   0.18019E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.856907652785700         0.712547819836099         0.683840755729395     1  1  1
   1         0.713162488833437         0.779488720871377         0.755292362059818     1  1  1
   1         0.856418834282103         0.880229717787884         0.726334848859333     1  1  1
   1         0.851818502643021         0.743155924992765         0.851940368716793     1  1  1
   6         0.822106018731824         0.784214749519363         0.760328928121991     1  1  1
 Force (eV/Angstrom)
   1         0.039219021183927        -0.043490985153207        -0.031216278226973
   1         0.199148629800008        -0.188975734657883        -0.028244912983813
   1        -0.346982253670082        -0.652331496122318        -0.503281863635459
   1        -0.783450612873872        -0.056287564184663        -1.639834703073507
   6         0.889641263912670         0.944925207276159         2.202266781441371
 Velocity (bohr/fs)
   1         0.020744183763106         0.030593389434425        -0.016364529295823
   1         0.012121287776071         0.046797637238464         0.006012714460362
   1         0.036970749602270         0.008634336545588         0.057734288154272
   1         0.006254217832910         0.031995447030177        -0.017114930799525
   6         0.012969978720158         0.009658743491767         0.016744618916201
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4150000000E+03, Etot,Ep,Ek (eV) =   -0.2193371732E+03  -0.2195851856E+03   0.2480123513E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4150000000E+03   0.38374E+03   0.30000E+03   0.43376E+03   0.10000E+03   0.18058E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.857986617575689         0.714187566977707         0.682989722177113     1  1  1
   1         0.713708607648156         0.782055588570159         0.755624059161786     1  1  1
   1         0.858541307066039         0.880998831667845         0.729630885445729     1  1  1
   1         0.852524419395326         0.744875990242661         0.851819506984901     1  1  1
   6         0.822756627646465         0.784687914909835         0.761126560258354     1  1  1
 Force (eV/Angstrom)
   1         0.112367813202431        -0.118012363896581        -0.192355430316125
   1         0.155644593228385        -0.144759928147089        -0.040242478251241
   1        -0.319149166693688        -0.657275443509039        -0.431293557400155
   1        -0.883608185728203         0.268069750234632        -2.080975748577060
   6         0.930640389534846         0.658238696404257         2.745892929008924
 Velocity (bohr/fs)
   1         0.019373203774413         0.032054056256517        -0.014342504496036
   1         0.008912470790977         0.049816005667826         0.006632127374690
   1         0.042995368104629         0.020478669297543         0.066186764949837
   1         0.021331412776056         0.030080048900706         0.016536782369244
   6         0.011588355550474         0.008441916200270         0.012988885790886
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4160000000E+03, Etot,Ep,Ek (eV) =   -0.2193400269E+03  -0.2196381468E+03   0.2981198516E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4160000000E+03   0.46127E+03   0.30000E+03   0.43403E+03   0.10000E+03   0.18104E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.858958024372718         0.715940275052196         0.682322810424748     1  1  1
   1         0.714105744120106         0.784761019856581         0.755994276192807     1  1  1
   1         0.860969268075170         0.882397086807305         0.733339754391218     1  1  1
   1         0.854076122145517         0.746339460267583         0.853690546390316     1  1  1
   6         0.823332477465115         0.785108203452877         0.761703612592497     1  1  1
 Force (eV/Angstrom)
   1         0.141788715440896        -0.135304527693846        -0.294947749465368
   1         0.076069616780173        -0.097585390810400        -0.068290895434147
   1        -0.207190560019516        -0.460242130702953        -0.379934369092567
   1        -0.674917473199482         0.250100057292144        -1.645203659795264
   6         0.661322815785839         0.451726098027147         2.393518351888591
 Velocity (bohr/fs)
   1         0.017074564079376         0.034345102115309        -0.009935242410175
   1         0.006816803668542         0.052007822549477         0.007613723725259
   1         0.047755684101061         0.030585709512870         0.073523663685089
   1         0.035427013485072         0.025393623197974         0.050237053397641
   6         0.010380029769906         0.007599434997091         0.009087989635186
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4170000000E+03, Etot,Ep,Ek (eV) =   -0.2193440947E+03  -0.2196997301E+03   0.3556353121E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4170000000E+03   0.55026E+03   0.30000E+03   0.43520E+03   0.10000E+03   0.18159E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.859793711614275         0.717822496045219         0.681938221403923     1  1  1
   1         0.714430067078357         0.787559859464110         0.756429860978535     1  1  1
   1         0.863595551007286         0.884235883757121         0.737412294899152     1  1  1
   1         0.856273853031006         0.747563535581202         0.857136367742750     1  1  1
   6         0.823855202686527         0.785492204472721         0.762088391659503     1  1  1
 Force (eV/Angstrom)
   1         0.122885920219793        -0.086572307775304        -0.314860904543112
   1        -0.021006484824697        -0.046717943065163        -0.104771791357958
   1        -0.032614835188769        -0.122688651366622        -0.324514690945053
   1        -0.248819247970805         0.022586811114775        -0.613660763273400
   6         0.174131609686962         0.237613295832582         1.361722029082066
 Velocity (bohr/fs)
   1         0.014680796635955         0.036351798162589        -0.004420017654928
   1         0.006318802293084         0.053312929182555         0.009178935383262
   1         0.049924529432134         0.035857845712861         0.079894834164864
   1         0.043781463029926         0.022927391606830         0.070666650293264
   6         0.009745906369682         0.007076215265392         0.006237701544738
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4180000000E+03, Etot,Ep,Ek (eV) =   -0.2193439489E+03  -0.2197125169E+03   0.3685679403E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4180000000E+03   0.57027E+03   0.30000E+03   0.43655E+03   0.10000E+03   0.18216E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.860511772975563         0.719787583683100         0.681855015901999     1  1  1
   1         0.714774497354552         0.790403417288075         0.756965732877414     1  1  1
   1         0.866253052720952         0.886192117762299         0.741795459489279     1  1  1
   1         0.858709752642563         0.748765990895272         0.861169582568232     1  1  1
   6         0.824363939774746         0.785857117824126         0.762363782493385     1  1  1
 Force (eV/Angstrom)
   1         0.063134304222516         0.018499622439596        -0.250551984171491
   1        -0.117950742268315         0.007712636186462        -0.139073869596131
   1         0.161675476816409         0.251028935054366        -0.236142974584918
   1         0.198430466021558        -0.180147572477147         0.451499768900171
   6        -0.310757237205067        -0.092683494957471         0.178959360555986
 Velocity (bohr/fs)
   1         0.012998394557734         0.036967460398360         0.000693683405686
   1         0.007575557725704         0.053665700552180         0.011384321641580
   1         0.048757280589478         0.034697111923602         0.084965528087989
   1         0.044237188700210         0.024352400920505         0.072133264983994
   6         0.009849607427260         0.006966211206137         0.005068299490394
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4190000000E+03, Etot,Ep,Ek (eV) =   -0.2193412933E+03  -0.2196753012E+03   0.3340078954E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4190000000E+03   0.51680E+03   0.30000E+03   0.43735E+03   0.10000E+03   0.18268E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.861169402449325         0.721734963561050         0.682011637693865     1  1  1
   1         0.715231829579668         0.793239592609480         0.757634725692867     1  1  1
   1         0.868755799355725         0.887908067938329         0.746404659130493     1  1  1
   1         0.860955715455858         0.750140882699649         0.864770623734900     1  1  1
   6         0.824897640243437         0.786229476515722         0.762624797376937     1  1  1
 Force (eV/Angstrom)
   1        -0.019809208490907         0.151361342901108        -0.125705079851190
   1        -0.195653031016408         0.064711342990421        -0.161211581198402
   1         0.327789038251654         0.555327472690560        -0.101157099987771
   1         0.541697965778036        -0.251291035036359         1.216760217268759
   6        -0.658745657875827        -0.515905141188068        -0.824139670660482
 Velocity (bohr/fs)
   1         0.012606554201039         0.035431205714470         0.004096623426615
   1         0.010411849540177         0.053010684392268         0.014100160029534
   1         0.044330470978671         0.027404272124898         0.088016133731254
   1         0.037543327236797         0.028254413253204         0.057045206273401
   6         0.010585475780590         0.007428139808732         0.005558001764422
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4200000000E+03, Etot,Ep,Ek (eV) =   -0.2193390342E+03  -0.2196262602E+03   0.2872260646E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4200000000E+03   0.44442E+03   0.30000E+03   0.43742E+03   0.10000E+03   0.18312E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.861845993213216         0.723537461005231         0.682288583853611     1  1  1
   1         0.715876440054070         0.796013826508557         0.758458029548300     1  1  1
   1         0.870944787716988         0.889092461018998         0.751110685917651     1  1  1
   1         0.862683167279851         0.751756309214161         0.867206987195803     1  1  1
   6         0.825484258284184         0.786643278285016         0.762952016067504     1  1  1
 Force (eV/Angstrom)
   1        -0.097370901922064         0.267205185987098         0.008747382340251
   1        -0.239139649476098         0.121451340542209        -0.164903378192452
   1         0.431272684656547         0.719502924619735         0.075623037123917
   1         0.745689919967856        -0.189772333542411         1.605836494388357
   6        -0.842995266826992        -0.914888975766390        -1.518850433811255
 Velocity (bohr/fs)
   1         0.013666353273295         0.031645610894410         0.005154410954537
   1         0.014344196743008         0.051326993887101         0.017049605376474
   1         0.037465373251006         0.015874464996431         0.088247068623180
   1         0.025899947808842         0.032243473744603         0.031517107982434
   6         0.011725321393220         0.008514135648600         0.007336369089362
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4210000000E+03, Etot,Ep,Ek (eV) =   -0.2193385861E+03  -0.2196004665E+03   0.2618803900E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4210000000E+03   0.40520E+03   0.30000E+03   0.43710E+03   0.10000E+03   0.18352E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.862615786990363         0.725084190781661         0.682557157056179     1  1  1
   1         0.716749953984022         0.798671807700931         0.759439178216097     1  1  1
   1         0.872720963698461         0.889588148959867         0.755744326655257     1  1  1
   1         0.863696847883454         0.753553384999345         0.868106250793006     1  1  1
   6         0.826138594817252         0.787130573826480         0.763401245243168     1  1  1
 Force (eV/Angstrom)
   1        -0.139201157255855         0.320179240787728         0.093592708303276
   1        -0.235905271548064         0.173540284459234        -0.147558360763584
   1         0.450339805212875         0.705223484796979         0.275821965575211
   1         0.810028266252566        -0.019272081614441         1.628626525272613
   6        -0.885165210184120        -1.176631484708772        -1.843656937478539
 Velocity (bohr/fs)
   1         0.015805955702027         0.026333195089714         0.004228827826680
   1         0.018640592819163         0.048659033860453         0.019875568416569
   1         0.029491903217903         0.002988969995633         0.085068533575746
   1         0.011829738413762         0.034134110956523         0.002264012935806
   6         0.013037023102375         0.010101633452903         0.009888566483435
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4220000000E+03, Etot,Ep,Ek (eV) =   -0.2193401226E+03  -0.2196053858E+03   0.2652631755E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4220000000E+03   0.41043E+03   0.30000E+03   0.43683E+03   0.10000E+03   0.18394E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.863518823523291         0.726324446350352         0.682736143716356     1  1  1
   1         0.717849275436726         0.801163676870991         0.760561569119333     1  1  1
   1         0.874066076333428         0.889408799980011         0.760113951780331     1  1  1
   1         0.863935172875200         0.755368907939096         0.867446600005861     1  1  1
   6         0.826864037388335         0.787712389127779         0.763998576873349     1  1  1
 Force (eV/Angstrom)
   1        -0.125727099681762         0.283636939817106         0.087696965832268
   1        -0.183017606621928         0.216080893553765        -0.110052013570517
   1         0.378198244876577         0.507085009439151         0.475074103829918
   1         0.735374196589294         0.245766866458429         1.290030745228267
   6        -0.801904080074731        -1.251582749109436        -1.736056960154189
 Velocity (bohr/fs)
   1         0.018202016944225         0.020872167396846         0.002589209739776
   1         0.022429410529497         0.045135226266021         0.022205445345006
   1         0.021998448452248        -0.007975377221248         0.078277287562134
   1        -0.002147173628827         0.032085649302044        -0.024132875210234
   6         0.014317535937227         0.011944687268254         0.012605627138550
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4230000000E+03, Etot,Ep,Ek (eV) =   -0.2193424477E+03  -0.2196175916E+03   0.2751438500E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4230000000E+03   0.42572E+03   0.30000E+03   0.43672E+03   0.10000E+03   0.18436E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.864542205501386         0.727293205846401         0.682831187213766     1  1  1
   1         0.719123780564216         0.803448714328613         0.761789301341968     1  1  1
   1         0.875049179216666         0.888744071385471         0.764028837993446     1  1  1
   1         0.863469600813109         0.756949183879383         0.865552137275166     1  1  1
   6         0.827653897563438         0.788394745084668         0.764735367364752     1  1  1
 Force (eV/Angstrom)
   1        -0.059831606290589         0.167577113380680        -0.005623570448791
   1        -0.089354632389310         0.245753556240945        -0.055776348210071
   1         0.223403335829333         0.155063493624544         0.645883872080167
   1         0.519352272603407         0.599595975537233         0.583458036043854
   6        -0.587829344360050        -1.169988977140096        -1.162668345668542
 Velocity (bohr/fs)
   1         0.019880244962150         0.016791302194698         0.001846922435405
   1         0.024892796552904         0.040958308189193         0.023705228399908
   1         0.016557450019551        -0.013963973466548         0.068139131703419
   1        -0.013495157030616         0.024440027937550        -0.041077061943613
   6         0.015372366048406         0.013782699313095         0.014805806455575
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4240000000E+03, Etot,Ep,Ek (eV) =   -0.2193426749E+03  -0.2196034831E+03   0.2608081698E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4240000000E+03   0.40354E+03   0.30000E+03   0.43639E+03   0.10000E+03   0.18476E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.865622858038592         0.728101561242133         0.682931613568895     1  1  1
   1         0.720483815565854         0.805498517527255         0.763070422447925     1  1  1
   1         0.875818441376859         0.887930916674232         0.767325486910790     1  1  1
   1         0.862506906964198         0.757955529101634         0.863099190993493     1  1  1
   6         0.828490978545714         0.789171087203381         0.765565555945726     1  1  1
 Force (eV/Angstrom)
   1         0.033136860220338         0.016145777163962        -0.137057399051803
   1         0.029127654483285         0.260697657203867         0.009457035821625
   1         0.014368136564549        -0.276417671877860         0.759621686149895
   1         0.186787710295222         1.018061315596052        -0.425313522762206
   6        -0.256208967967879        -1.022991815465030        -0.206367081965557
 Velocity (bohr/fs)
   1         0.020121677292430         0.015129677638574         0.003137356098358
   1         0.025437500727398         0.036377867666817         0.024124149018124
   1         0.014406999870938        -0.012866423335608         0.055427473714583
   1        -0.019881620536426         0.009809629567637        -0.042507350820008
   6         0.016013004757369         0.015447207147911         0.015844926452942
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4250000000E+03, Etot,Ep,Ek (eV) =   -0.2193391247E+03  -0.2195630573E+03   0.2239326497E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4250000000E+03   0.34648E+03   0.30000E+03   0.43549E+03   0.10000E+03   0.18511E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.866671792114108         0.728894461968624         0.683163230683567     1  1  1
   1         0.721815969700484         0.807298782037023         0.764342491319408     1  1  1
   1         0.876573950417832         0.887382347783063         0.769895029180400     1  1  1
   1         0.861365420713296         0.757987390361844         0.861053353007185     1  1  1
   6         0.829348641001828         0.790029607082902         0.766412322161480     1  1  1
 Force (eV/Angstrom)
   1         0.122251780564703        -0.118292682155092        -0.243743490228460
   1         0.147009510251136         0.262393254403482         0.078767950386965
   1        -0.191882848838117        -0.656747018910746         0.797500476695794
   1        -0.150129910880894         1.398572469987145        -1.420407066394112
   6         0.080308852975712        -0.893880467660223         0.787401959341306
 Velocity (bohr/fs)
   1         0.018716313047910         0.016053513558868         0.006581391333957
   1         0.023844482909634         0.031646934568414         0.023326225563332
   1         0.016012476489081        -0.004426705451105         0.041344566489473
   1        -0.020213160604731        -0.012046863269919        -0.025814304865886
   6         0.016146515785161         0.016902144165309         0.015403911598204
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4260000000E+03, Etot,Ep,Ek (eV) =   -0.2193363058E+03  -0.2195498335E+03   0.2135277027E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4260000000E+03   0.33038E+03   0.30000E+03   0.43444E+03   0.10000E+03   0.18544E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.867603707305136         0.729800591947440         0.683628158030581     1  1  1
   1         0.723007406957052         0.808847884839488         0.765539163843737     1  1  1
   1         0.877513128905741         0.887462414345617         0.771701207385042     1  1  1
   1         0.860367638174671         0.756680544001134         0.860367122624630     1  1  1
   6         0.830199852182760         0.790959933104129         0.767195835740315     1  1  1
 Force (eV/Angstrom)
   1         0.181272453704954        -0.193645728648528        -0.273067095346651
   1         0.237826006601286         0.253372754493421         0.143915027999373
   1        -0.325430563786940        -0.836299683689357         0.749948094813923
   1        -0.307453452311087         1.531882160465514        -1.840633511040987
   6         0.219555295821573        -0.763630139347312         1.215452620874434
 Velocity (bohr/fs)
   1         0.015971182489894         0.018874743520213         0.011255523976388
   1         0.020363957739498         0.026982249274945         0.021312238607103
   1         0.020691156794414         0.009076691197651         0.027349149053262
   1        -0.016074690158835        -0.038550448969732         0.003679162637915
   6         0.015918914053885         0.018160221482246         0.013883712628834
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4270000000E+03, Etot,Ep,Ek (eV) =   -0.2193396421E+03  -0.2196010316E+03   0.2613894781E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4270000000E+03   0.40444E+03   0.30000E+03   0.43414E+03   0.10000E+03   0.18585E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.868362109274329         0.730892078794251         0.684354464040058     1  1  1
   1         0.723971198171442         0.810154460318806         0.766598081515256     1  1  1
   1         0.878763808145433         0.888342983409081         0.772789538462440     1  1  1
   1         0.859664148773169         0.753907386550668         0.861442738811652     1  1  1
   6         0.831033426309014         0.791951602152727         0.767881711026015     1  1  1
 Force (eV/Angstrom)
   1         0.197098528734379        -0.192017327544905        -0.205017334335849
   1         0.276310125811735         0.237367743489218         0.196796816395284
   1        -0.339088014537277        -0.736661029946480         0.632233675242559
   1        -0.204580963658015         1.250413019934862        -1.367455570925564
   6         0.073666497357006        -0.563412814182231         0.737171784193041
 Velocity (bohr/fs)
   1         0.012549123791154         0.022362753112601         0.015579409943487
   1         0.015714013357089         0.022543899433425         0.018230776272550
   1         0.026701188448449         0.023302845270491         0.014848435814186
   1        -0.011443754097288        -0.063714052592740         0.032693726805866
   6         0.015696353977786         0.019167468513655         0.012401639173541
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4280000000E+03, Etot,Ep,Ek (eV) =   -0.2193440404E+03  -0.2196692213E+03   0.3251808178E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4280000000E+03   0.50314E+03   0.30000E+03   0.43483E+03   0.10000E+03   0.18635E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.868931849369968         0.732167363810446         0.685277011770137     1  1  1
   1         0.724670506508399         0.811233828403449         0.767468626110988     1  1  1
   1         0.880339060990686         0.889928681277800         0.773272698154434     1  1  1
   1         0.859156483400112         0.749937339074832         0.863827277656137     1  1  1
   6         0.831861082745891         0.792988530608861         0.768508368705433     1  1  1
 Force (eV/Angstrom)
   1         0.171804377272405        -0.123714399603658        -0.058813720866630
   1         0.240486149871519         0.217690952017663         0.230806006319138
   1        -0.237708366694453        -0.403376591883314         0.473018332901089
   1         0.022558697903600         0.635899781611491        -0.350928150421125
   6        -0.198341852538733        -0.329189381098887        -0.301315843591398
 Velocity (bohr/fs)
   1         0.009212696165673         0.025218290544122         0.017965547885760
   1         0.011040010136025         0.018428262559378         0.014363455502754
   1         0.031917843967513         0.033613561054038         0.004852327697269
   1        -0.009797510313281        -0.080774222189946         0.048235114053633
   6         0.015790984585682         0.019844967994010         0.012070817476229
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4290000000E+03, Etot,Ep,Ek (eV) =   -0.2193440389E+03  -0.2196910408E+03   0.3470018625E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4290000000E+03   0.53691E+03   0.30000E+03   0.43585E+03   0.10000E+03   0.18689E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869337139046269         0.733561067723852         0.686255855743727     1  1  1
   1         0.725139622525352         0.812104823634540         0.768118244178962     1  1  1
   1         0.882141847273698         0.891900489504933         0.773303086709660     1  1  1
   1         0.858627224937350         0.745358611032165         0.866547723433902     1  1  1
   6         0.832704672144371         0.794051903114508         0.769159231330530     1  1  1
 Force (eV/Angstrom)
   1         0.121824886468785        -0.022049913607941         0.117699408809421
   1         0.131376443278082         0.195043000727015         0.244483732557658
   1        -0.073631187808825         0.028412264995284         0.295585588311702
   1         0.201994605095529        -0.064804897265641         0.633459751429206
   6        -0.384519632822081        -0.132778438711171        -1.297823072930485
 Velocity (bohr/fs)
   1         0.006557057591826         0.026536610550524         0.017432974591273
   1         0.007676814540476         0.014695418660648         0.010064845247656
   1         0.034733657759260         0.037004809315921        -0.002099071475879
   1        -0.011828412838905        -0.085939312293268         0.045679844839632
   6         0.016233385865377         0.020195609029308         0.013284589737475
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4300000000E+03, Etot,Ep,Ek (eV) =   -0.2193413303E+03  -0.2196633228E+03   0.3219925298E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4300000000E+03   0.49821E+03   0.30000E+03   0.43647E+03   0.10000E+03   0.18738E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869625818459297         0.734975877720798         0.687122038343715     1  1  1
   1         0.725482985569471         0.812789124534743         0.768533843457784     1  1  1
   1         0.884015113016568         0.893845101632834         0.773050541996714     1  1  1
   1         0.857904618097562         0.740841913961582         0.868661824231352     1  1  1
   6         0.833579150316285         0.795125941819643         0.769914349133868     1  1  1
 Force (eV/Angstrom)
   1         0.071078270609339         0.068681696050503         0.268049463388524
   1        -0.017949716618574         0.163857618799173         0.240016782205382
   1         0.088417859462380         0.413847436090346         0.116985386581558
   1         0.268748337888700        -0.662917503645059         1.285856252617749
   6        -0.415055822684647         0.020954102419225        -1.917443912988934
 Velocity (bohr/fs)
   1         0.004812404969583         0.026114863894063         0.013944188862717
   1         0.006650961780488         0.011449453605096         0.005682930994084
   1         0.034599924305307         0.033004928967156        -0.005830441372109
   1        -0.016085901012349        -0.079357653318656         0.028321188039535
   6         0.016840276548007         0.020280485506342         0.015725029301349
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4310000000E+03, Etot,Ep,Ek (eV) =   -0.2193386695E+03  -0.2196243499E+03   0.2856803841E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4310000000E+03   0.44202E+03   0.30000E+03   0.43653E+03   0.10000E+03   0.18783E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869846462053953         0.736324945890350         0.687731645137212     1  1  1
   1         0.725843530006006         0.813316581619028         0.768719699693338     1  1  1
   1         0.885803745560353         0.895393580754773         0.772686019369206     1  1  1
   1         0.856924766491585         0.736959758706468         0.869545108891827     1  1  1
   6         0.834486970258488         0.796198297264764         0.770823496759208     1  1  1
 Force (eV/Angstrom)
   1         0.046846731165118         0.100505845767407         0.333071637462388
   1        -0.170891304903208         0.120321287295509         0.223224733247885
   1         0.206757605168171         0.671426366387589        -0.051659661617227
   1         0.235194732371780        -1.091322952160787         1.575184322129392
   6        -0.325646786492542         0.194014927093169        -2.087288386336672
 Velocity (bohr/fs)
   1         0.003745868959026         0.024584699779829         0.008507535980667
   1         0.008358875680786         0.008879285852457         0.001493287149426
   1         0.031930301598297         0.023189507519292        -0.006421259578951
   1        -0.020643657413584        -0.063491970985486         0.002445396182712
   6         0.017402481789568         0.020117320541527         0.018764685786735
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4320000000E+03, Etot,Ep,Ek (eV) =   -0.2193388018E+03  -0.2196112657E+03   0.2724638994E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4320000000E+03   0.42158E+03   0.30000E+03   0.43638E+03   0.10000E+03   0.18825E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.870022264156751         0.737577810291728         0.688022437175699     1  1  1
   1         0.726367650872890         0.813728867678772         0.768691886163477     1  1  1
   1         0.887394470603696         0.896299373414008         0.772370945150118     1  1  1
   1         0.855719787487933         0.734122213140374         0.868920633817542     1  1  1
   6         0.835420949670713         0.797255067333707         0.771900317950612     1  1  1
 Force (eV/Angstrom)
   1         0.052854860323024         0.066786217215403         0.306836392980588
   1        -0.264586838283778         0.058218312005516         0.198627839110623
   1         0.238273121203752         0.735106399174953        -0.205456039902215
   1         0.130219195852793        -1.299107227993024         1.521580154021293
   6        -0.161627035548954         0.442012326200600        -1.820576606341810
 Velocity (bohr/fs)
   1         0.002844148916356         0.023071678734531         0.002720086774458
   1         0.012297422337818         0.007264539962277        -0.002322027269028
   1         0.027905359572961         0.010468559273141        -0.004095856564970
   1        -0.023948530064388        -0.041872468509401        -0.025562327203580
   6         0.017772330489211         0.019634565585426         0.021730818422120
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4330000000E+03, Etot,Ep,Ek (eV) =   -0.2193402358E+03  -0.2196297248E+03   0.2894890745E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4330000000E+03   0.44792E+03   0.30000E+03   0.43649E+03   0.10000E+03   0.18870E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.870147473812011         0.738766747209993         0.688019526723630     1  1  1
   1         0.727145033136238         0.814085427417835         0.768473946910673     1  1  1
   1         0.888757121628666         0.896501525353952         0.772252532578735     1  1  1
   1         0.854390163223761         0.732528167488534         0.866839708690262     1  1  1
   6         0.836367912713565         0.798276330194607         0.773123387534847     1  1  1
 Force (eV/Angstrom)
   1         0.083579650557515        -0.029116746403534         0.194411767947176
   1        -0.294798857180466        -0.019650111590151         0.169889137185517
   1         0.190910364737592         0.628010774772504        -0.335137158666638
   1        -0.030263657971089        -1.280973459525146         1.158066135204583
   6         0.048601097214036         0.703908678219024        -1.181768124563844
 Velocity (bohr/fs)
   1         0.001610209406098         0.022730988918844        -0.001813296357282
   1         0.017356612323194         0.006915721866144        -0.005654964473243
   1         0.024023742986106        -0.001859730154436         0.000793370525637
   1        -0.024852546846252        -0.018537730990018        -0.049797554848348
   6         0.017858119001601         0.018764793038230         0.024009646556075
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4340000000E+03, Etot,Ep,Ek (eV) =   -0.2193429984E+03  -0.2196563415E+03   0.3133431249E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4340000000E+03   0.48483E+03   0.30000E+03   0.43698E+03   0.10000E+03   0.18918E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.870192681381174         0.739983554554097         0.687830526154006     1  1  1
   1         0.728204595612064         0.814460796160152         0.768093390498199     1  1  1
   1         0.889937034064344         0.896102548050864         0.772454911870475     1  1  1
   1         0.853089507204304         0.732160264184884         0.863650287582975     1  1  1
   6         0.837310971590929         0.799241047501461         0.774441389509356     1  1  1
 Force (eV/Angstrom)
   1         0.114000666484914        -0.143383044015342         0.050351427560180
   1        -0.248198124748847        -0.110207874041136         0.138830579646434
   1         0.063994896738452         0.365855326821121        -0.436928634343626
   1        -0.231786658836604        -0.979191079356503         0.472631733411551
   6         0.302795083425853         0.865943240562828        -0.217758131267940
 Velocity (bohr/fs)
   1        -0.000176744335111         0.024291109635629        -0.004026980971566
   1         0.022267579684965         0.008090182038712        -0.008447083957794
   1         0.021718331609777        -0.010848443074267         0.007776079521812
   1        -0.022482514238682         0.001903624398813        -0.064545894666424
   6         0.017591403625993         0.017573250081207         0.025071909584423
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4350000000E+03, Etot,Ep,Ek (eV) =   -0.2193443218E+03  -0.2196511051E+03   0.3067833982E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4350000000E+03   0.47468E+03   0.30000E+03   0.43735E+03   0.10000E+03   0.18966E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.870128767997159         0.741337607538205         0.687593329412039     1  1  1
   1         0.729501732277450         0.814941655410847         0.767579946045257     1  1  1
   1         0.891055690856999         0.895353375584722         0.773075517392995     1  1  1
   1         0.852010716389026         0.732729638418439         0.860008465390306     1  1  1
   6         0.838229706694080         0.800136202886683         0.775776884170858     1  1  1
 Force (eV/Angstrom)
   1         0.122180279231203        -0.238364567091367        -0.078473773889835
   1        -0.142108466089777        -0.205177719921709         0.102344595857862
   1        -0.112458553599676         0.014182645653992        -0.506311478321249
   1        -0.451676437510500        -0.369149641693142        -0.499787574533692
   6         0.588593376594123         0.794025688374472         0.987244336959322
 Velocity (bohr/fs)
   1        -0.002312809459751         0.027743707202411        -0.003772637154643
   1         0.025797586282575         0.010942588976263        -0.010628317840830
   1         0.022156646084807        -0.014285578346046         0.016306921426589
   1        -0.016301144782061         0.014098272792795        -0.064300292105323
   6         0.016914825390301         0.016313306858228         0.024487857128298
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4360000000E+03, Etot,Ep,Ek (eV) =   -0.2193413433E+03  -0.2195983129E+03   0.2569695914E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4360000000E+03   0.39760E+03   0.30000E+03   0.43696E+03   0.10000E+03   0.19005E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869947904169430         0.742919822072301         0.687431247432734     1  1  1
   1         0.730934894562270         0.815618909902545         0.766968537780374     1  1  1
   1         0.892281992498936         0.894590627550470         0.774180762109503     1  1  1
   1         0.851364268339004         0.733652361119235         0.856845037738662     1  1  1
   6         0.839101159614730         0.800967573545469         0.777033072695443     1  1  1
 Force (eV/Angstrom)
   1         0.092646163620788        -0.282103515281558        -0.152834995734406
   1         0.000077946813844        -0.294914560398280         0.054113247002603
   1        -0.289044536094040        -0.333354564532159        -0.545336132550393
   1        -0.641834228104025         0.423440302856868        -1.551456033944733
   6         0.846125668969778         0.479575390848581         2.197144624046371
 Velocity (bohr/fs)
   1        -0.004255740423276         0.032450918937355        -0.001680636911695
   1         0.027082137150724         0.015465518105259        -0.012043352151060
   1         0.025787915934835        -0.011398927170131         0.025818221240310
   1        -0.006411227586756         0.013607257789219        -0.045748457108954
   6         0.015825850466237         0.015346623072421         0.022070854483966
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4370000000E+03, Etot,Ep,Ek (eV) =   -0.2193367170E+03  -0.2195452251E+03   0.2085081122E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4370000000E+03   0.32262E+03   0.30000E+03   0.43581E+03   0.10000E+03   0.19038E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869678359827855         0.744772064891595         0.687415458461423     1  1  1
   1         0.732367982236731         0.816578455357349         0.766305332545574     1  1  1
   1         0.893784966341677         0.894146965087818         0.775808000253077     1  1  1
   1         0.851332181282760         0.734169768562793         0.855166657205231     1  1  1
   6         0.839904642575320         0.801760419524817         0.778112762813444     1  1  1
 Force (eV/Angstrom)
   1         0.023080329821327        -0.263900764973766        -0.160742982038916
   1         0.139419571520953        -0.367707684769929        -0.013513189347376
   1        -0.396159919528585        -0.555092574752793        -0.559636208937931
   1        -0.724330524684221         0.984684995797716        -2.192672783039281
   6         0.964871141008458         0.193714703726433         2.921809359820063
 Velocity (bohr/fs)
   1        -0.005302392708833         0.037389084873736         0.001155421603295
   1         0.025820495221967         0.021458398963717        -0.012410546748205
   1         0.031985034573960        -0.003363643275578         0.035811799999124
   1         0.005944624720023         0.000871906372704        -0.011885848235617
   6         0.014451274642682         0.014835585018050         0.018185485747066
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4380000000E+03, Etot,Ep,Ek (eV) =   -0.2193380617E+03  -0.2195569239E+03   0.2188622232E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4380000000E+03   0.33864E+03   0.30000E+03   0.43484E+03   0.10000E+03   0.19071E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869386723092722         0.746876912400898         0.687553531988970     1  1  1
   1         0.733667618090206         0.817889969044358         0.765655062078153     1  1  1
   1         0.895667142774743         0.894234634877218         0.777970919796025     1  1  1
   1         0.851993420324568         0.733744639715690         0.855587093735508     1  1  1
   6         0.840630616655938         0.802537704245171         0.778957741619906     1  1  1
 Force (eV/Angstrom)
   1        -0.081842579210693        -0.182613017013941        -0.099577615148579
   1         0.244163117928359        -0.413514706529566        -0.104049142739017
   1        -0.378400552626141        -0.567580033418584        -0.549727393374510
   1        -0.644424189928478         0.891549585006478        -1.999188794366394
   6         0.868697757418814         0.266077962649257         2.749822103972125
 Velocity (bohr/fs)
   1        -0.004770935815960         0.041427439934443         0.003509810299605
   1         0.022351300859721         0.028523921965935        -0.011347290790873
   1         0.038990305919952         0.006790020041470         0.045845094151028
   1         0.018323901131191        -0.016097113890754         0.026026140369839
   6         0.013059566239489         0.014486594959335         0.013880625878021
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4390000000E+03, Etot,Ep,Ek (eV) =   -0.2193429878E+03  -0.2196147523E+03   0.2717644604E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4390000000E+03   0.42049E+03   0.30000E+03   0.43470E+03   0.10000E+03   0.19113E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869173425726379         0.749156556313536         0.687786920786288     1  1  1
   1         0.734733542045489         0.819597297250009         0.765104387007699     1  1  1
   1         0.897911522607655         0.894865589861005         0.780660036062226     1  1  1
   1         0.853271499460599         0.732466123397083         0.857921145278315     1  1  1
   6         0.841286807542355         0.803293614707354         0.779581824990341     1  1  1
 Force (eV/Angstrom)
   1        -0.206871890985290        -0.056081932663851         0.010882104104810
   1         0.280453289284756        -0.424722488847687        -0.214494841830557
   1        -0.222354943171649        -0.361956913569551        -0.508803509318444
   1        -0.432920254390848         0.232272909100349        -1.126195732509861
   6         0.586534298707605         0.606266934680436         1.831541894399051
 Velocity (bohr/fs)
   1        -0.002159747564111         0.043586242186201         0.004311989269963
   1         0.017606570890654         0.036105097635261        -0.008466318771560
   1         0.044423652200782         0.015196927925193         0.055418647757313
   1         0.028067607964770        -0.026261176993597         0.054292708905705
   6         0.011955021609155         0.013824471095248         0.010403296621354
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4400000000E+03, Etot,Ep,Ek (eV) =   -0.2193439772E+03  -0.2196483507E+03   0.3043735345E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4400000000E+03   0.47095E+03   0.30000E+03   0.43506E+03   0.10000E+03   0.19161E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869158145254377         0.751489881613634         0.688009893279833     1  1  1
   1         0.735531017304881         0.821711168015877         0.764759025487717     1  1  1
   1         0.900368739646619         0.895843008463260         0.783836176883888     1  1  1
   1         0.854963968023164         0.730965276437613         0.861333186587196     1  1  1
   6         0.841895881653665         0.804000823255805         0.780058779117478     1  1  1
 Force (eV/Angstrom)
   1        -0.328529921802852         0.084408383572992         0.135388039890739
   1         0.233854398202010        -0.398194737587403        -0.331260104596696
   1         0.025709693204457        -0.023495734572146        -0.426774526501982
   1        -0.174988716532970        -0.524491837366239        -0.105837771939654
   6         0.245641715738393         0.859959235513737         0.720636770759783
 Velocity (bohr/fs)
   1         0.002682527652030         0.043330052408874         0.002989094434320
   1         0.012955074931724         0.043547716609132        -0.003530407857458
   1         0.046202149018582         0.018683034547381         0.063880192390542
   1         0.033565651627052        -0.023618293760422         0.065435452844100
   6         0.011323386575842         0.012711581754799         0.008466151800783
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4410000000E+03, Etot,Ep,Ek (eV) =   -0.2193417553E+03  -0.2196368758E+03   0.2951205207E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4410000000E+03   0.45663E+03   0.30000E+03   0.43528E+03   0.10000E+03   0.19206E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.869457332226469         0.753742411567919         0.688103272917325     1  1  1
   1         0.736104648128767         0.824206189091263         0.764730744731191     1  1  1
   1         0.902801347476577         0.896842917082732         0.787420824467484     1  1  1
   1         0.856823935041064         0.729966470834498         0.864846535361309     1  1  1
   6         0.842485223167063         0.804638950582595         0.780477843909350     1  1  1
 Force (eV/Angstrom)
   1        -0.417516866728058         0.195166906917228         0.218133065519867
   1         0.107470990012848        -0.333674013050251        -0.436957671425101
   1         0.289389838999279         0.325890239673862        -0.301944226923603
   1         0.062698280522995        -1.059101958348866         0.701603269482338
   6        -0.041816063632096         0.873054161601597        -0.187859447390758
 Velocity (bohr/fs)
   1         0.009429915852627         0.040801520626107        -0.000208217278537
   1         0.009868063590866         0.050166875954569         0.003417498945579
   1         0.043352329277663         0.015948121473543         0.070470862565666
   1         0.034581227559582        -0.009295972083002         0.060047237050882
   6         0.011168679614426         0.011396196600917         0.008061765208821
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4420000000E+03, Etot,Ep,Ek (eV) =   -0.2193393234E+03  -0.2196111687E+03   0.2718453143E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4420000000E+03   0.42062E+03   0.30000E+03   0.43513E+03   0.10000E+03   0.19248E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.870156164567926         0.755808128588838         0.687987856512099     1  1  1
   1         0.736575408178027         0.827020601513010         0.765120717999615     1  1  1
   1         0.904956952583259         0.897530884950619         0.791294491781090     1  1  1
   1         0.858623887531468         0.729981433122143         0.867688312469401     1  1  1
   6         0.843077923798710         0.805206944761709         0.780911999602734     1  1  1
 Force (eV/Angstrom)
   1        -0.450067171417532         0.241546200594361         0.211588162438062
   1        -0.064685922533578        -0.237164575413056        -0.511760634597911
   1         0.494957401425933         0.579155672776532        -0.144976653011256
   1         0.250914584160607        -1.292356304116138         1.194331853032650
   6        -0.231693897085678         0.711883908563994        -0.749961661409977
 Velocity (bohr/fs)
   1         0.017276509916166         0.036851804718245        -0.004094697305853
   1         0.009481107351781         0.055329648069475         0.011997886666777
   1         0.036258544549178         0.007762715136373         0.074512899497171
   1         0.031744853520779         0.011971061001605         0.042900041363672
   6         0.011376278091372         0.010193203011377         0.008773586574753
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4430000000E+03, Etot,Ep,Ek (eV) =   -0.2193389102E+03  -0.2196081090E+03   0.2691987204E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4430000000E+03   0.41652E+03   0.30000E+03   0.43494E+03   0.10000E+03   0.19290E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.871285799291979         0.757642638613710         0.687669908817555     1  1  1
   1         0.737108085317263         0.830062026857814         0.766000546371243     1  1  1
   1         0.906638786570075         0.897664487471351         0.795306930130453     1  1  1
   1         0.860183665648915         0.731233433368416         0.869386880206600     1  1  1
   6         0.843689236588703         0.805717752730066         0.781406400323590     1  1  1
 Force (eV/Angstrom)
   1        -0.417097013632330         0.214037573605181         0.098682786125988
   1        -0.231687639407367        -0.120074940314596        -0.540824769729841
   1         0.592118078621222         0.673474859936603         0.018829035477894
   1         0.376839023357166        -1.240298435203315         1.366369128348423
   6        -0.322858263699505         0.477591938894689        -0.947319287325098
 Velocity (bohr/fs)
   1         0.025119306748932         0.032731418933233        -0.006900846423460
   1         0.012161565877375         0.058560589788230         0.021517668061811
   1         0.026426828388759        -0.003566312219644         0.075653802399191
   1         0.026067331213381         0.034876869279286         0.019740577570456
   6         0.011797192136562         0.009290371634971         0.010061850223290
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4440000000E+03, Etot,Ep,Ek (eV) =   -0.2193404222E+03  -0.2196373620E+03   0.2969397512E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4440000000E+03   0.45945E+03   0.30000E+03   0.43519E+03   0.10000E+03   0.19336E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.872814677503799         0.759272272783310         0.687257502379773     1  1  1
   1         0.737862532879701         0.833218387424875         0.767398049912630     1  1  1
   1         0.907753847649983         0.897153442720065         0.799301345407126     1  1  1
   1         0.861382735055690         0.733672642002567         0.869777565224551     1  1  1
   6         0.844326484844423         0.806190195351286         0.781976899969802     1  1  1
 Force (eV/Angstrom)
   1        -0.327421376244114         0.129832111125677        -0.093345954742849
   1        -0.352126111662700         0.002098509813832        -0.518948533938886
   1         0.565239733594943         0.592676655515120         0.172451525021455
   1         0.438308205033071        -0.922831906605730         1.228334253583885
   6        -0.327747924198599         0.203432645506531        -0.790011899100477
 Velocity (bohr/fs)
   1         0.031852871823144         0.029621396493669        -0.006949113735452
   1         0.017441687815937         0.059627590929910         0.031102458177404
   1         0.015959465528860        -0.015017625899781         0.073923824847169
   1         0.018694985570797         0.054440629044830        -0.003726410361726
   6         0.012291012739455         0.008773462977923         0.011380512648984
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4450000000E+03, Etot,Ep,Ek (eV) =   -0.2193431627E+03  -0.2196760864E+03   0.3329236540E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4450000000E+03   0.51512E+03   0.30000E+03   0.43599E+03   0.10000E+03   0.19387E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.874656962064619         0.760777632208244         0.686934446292923     1  1  1
   1         0.738954034058826         0.836372739307266         0.769292288783903     1  1  1
   1         0.908327863660544         0.896075090394444         0.803130690817390     1  1  1
   1         0.862162257712489         0.736995181413429         0.868992493918394     1  1  1
   6         0.844990061356258         0.806646296063381         0.782610861911507     1  1  1
 Force (eV/Angstrom)
   1        -0.204410252046323         0.025249486803631        -0.303603015229366
   1        -0.392523472865264         0.112293404384065        -0.447747760784716
   1         0.414649004057824         0.347479410386492         0.293443131741826
   1         0.425327518038188        -0.339196557269234         0.759103170223951
   6        -0.247253471081384        -0.141220364144159        -0.301385937523745
 Velocity (bohr/fs)
   1         0.036662857615720         0.028218809202785        -0.003359032205172
   1         0.024176439439380         0.058593008831350         0.039845442227269
   1         0.007097166531025        -0.023520575102572         0.069710185490908
   1         0.010884100815245         0.065854653067017        -0.021701170160949
   6         0.012727448083851         0.008726242851737         0.012208901231359
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4460000000E+03, Etot,Ep,Ek (eV) =   -0.2193447068E+03  -0.2196835051E+03   0.3387983786E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4460000000E+03   0.52421E+03   0.30000E+03   0.43687E+03   0.10000E+03   0.19440E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.876694907249455         0.762258822931782         0.686901997721197     1  1  1
   1         0.740421257036993         0.839419604420502         0.771615109907777     1  1  1
   1         0.908504979407693         0.894664132254838         0.806679153709800     1  1  1
   1         0.862534658677703         0.740642398326495         0.867480812285742     1  1  1
   6         0.845673499939615         0.807113741121668         0.783269034429593     1  1  1
 Force (eV/Angstrom)
   1        -0.076237023748844        -0.061827493847151        -0.461950029404445
   1        -0.334255978567733         0.194809220902395        -0.334514607356993
   1         0.163567312643773        -0.018875549387819         0.365988949353109
   1         0.335817779352988         0.480099564762539        -0.027125140600801
   6        -0.093557254978450        -0.589400868859866         0.459795111419910
 Velocity (bohr/fs)
   1         0.039201084636251         0.028549627613803         0.003564774263407
   1         0.030749570200645         0.055815514628459         0.046920370976662
   1         0.001867668847123        -0.026492530546197         0.063746157079451
   1         0.004000158846043         0.064580299628594        -0.028321317846191
   6         0.012986128928493         0.009280796165983         0.012088666110310
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4470000000E+03, Etot,Ep,Ek (eV) =   -0.2193421338E+03  -0.2196406773E+03   0.2985434678E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4470000000E+03   0.46193E+03   0.30000E+03   0.43712E+03   0.10000E+03   0.19486E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.878805826189229         0.763799194669512         0.687311725753199     1  1  1
   1         0.742208428416442         0.842279998975906         0.774258126991310     1  1  1
   1         0.908525529218740         0.893271241710839         0.809877293536237     1  1  1
   1         0.862585616292566         0.743830065977767         0.865995094722325     1  1  1
   6         0.846364454053014         0.807628533228963         0.783890271234102     1  1  1
 Force (eV/Angstrom)
   1         0.033327572816999        -0.105169735973219        -0.516953183325350
   1        -0.181628044018822         0.239505472977501        -0.191565906206702
   1        -0.131688833415393        -0.415836381612864         0.385104487089612
   1         0.204825453922449         1.356379020282366        -0.932587072128753
   6         0.070303153242720        -1.070826951621995         1.260089615552761
 Velocity (bohr/fs)
   1         0.039589165822797         0.030059982132239         0.012418159987518
   1         0.035415322832234         0.051887490426919         0.051678342600364
   1         0.001579353854142        -0.022560913657036         0.056953126041038
   1        -0.000889520767911         0.047970840106918        -0.019641499154268
   6         0.013003779167228         0.010540935891826         0.010783245829074
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4480000000E+03, Etot,Ep,Ek (eV) =   -0.2193379279E+03  -0.2195889254E+03   0.2509974693E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4480000000E+03   0.38836E+03   0.30000E+03   0.43663E+03   0.10000E+03   0.19525E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.880884844118027         0.765440234431287         0.688216279173966     1  1  1
   1         0.744169453387261         0.844911139911059         0.777084510145639     1  1  1
   1         0.908672131021132         0.892276387982999         0.812706812985267     1  1  1
   1         0.862440515853943         0.745719413398750         0.865402045538575     1  1  1
   6         0.847049760657192         0.808229345732286         0.784410284019553     1  1  1
 Force (eV/Angstrom)
   1         0.106306230559828        -0.090532008353710        -0.435680461206201
   1         0.042084517259490         0.245199434378557        -0.033401196900776
   1        -0.386996260899579        -0.716942498331170         0.365435124460133
   1         0.120443111768886         1.905239851239408        -1.485867087630014
   6         0.114657097785060        -1.338973570643094         1.595873769861442
 Velocity (bohr/fs)
   1         0.038326291306355         0.031829945706652         0.021033958770408
   1         0.036677380869880         0.047503727608094         0.053712987612399
   1         0.006270439908005        -0.012315847307417         0.050165103899661
   1        -0.003831311170216         0.018472142402066         0.002231457491485
   6         0.012863391349878         0.012370013402756         0.008615523500178
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4490000000E+03, Etot,Ep,Ek (eV) =   -0.2193389431E+03  -0.2195869990E+03   0.2480559036E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4490000000E+03   0.38381E+03   0.30000E+03   0.43611E+03   0.10000E+03   0.19563E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.882862106174993         0.767167931046477         0.689537864079494     1  1  1
   1         0.746090195237122         0.847307576990322         0.779942864783606     1  1  1
   1         0.909189163998778         0.891967788565803         0.815186539487156     1  1  1
   1         0.862180127780913         0.745785073336052         0.866231262012539     1  1  1
   6         0.847725856763871         0.808937719066648         0.784802098972960     1  1  1
 Force (eV/Angstrom)
   1         0.135358883416495        -0.019538616181371        -0.220798347375011
   1         0.280030150681257         0.225510684696160         0.122829879903562
   1        -0.516141654129403        -0.805094335222098         0.339011380405352
   1         0.148433948289612         1.789095512373631        -1.267573861284502
   6        -0.047816441892999        -1.188478346204671         1.035599037280946
 Velocity (bohr/fs)
   1         0.036140626327151         0.032825445244533         0.026971277226915
   1         0.033764114915097         0.043246536300294         0.052904177696233
   1         0.014438589955775         0.001449741566457         0.043793956529346
   1        -0.006263086134387        -0.014940125065199         0.027134097989850
   6         0.012812658212683         0.014288390222061         0.006618193145364
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4500000000E+03, Etot,Ep,Ek (eV) =   -0.2193430931E+03  -0.2196199694E+03   0.2768763096E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4500000000E+03   0.42840E+03   0.30000E+03   0.43603E+03   0.10000E+03   0.19606E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.884709803284360         0.768914329941988         0.691070796224196     1  1  1
   1         0.747742893417564         0.849488156201164         0.782683647182856     1  1  1
   1         0.910200245572893         0.892429822022665         0.817341765737347     1  1  1
   1         0.861777659363787         0.744138218656938         0.868273794796238     1  1  1
   6         0.848405794004043         0.809741563828821         0.785110723417221     1  1  1
 Force (eV/Angstrom)
   1         0.128065702635182         0.088001530655415         0.077964921270538
   1         0.452050499430611         0.209003338324382         0.261229492864956
   1        -0.480634283226564        -0.645278084467851         0.333753857989799
   1         0.239223272144233         1.115485701011051        -0.433838248779641
   6        -0.336670286675503        -0.767293460912068        -0.231470230821495
 Velocity (bohr/fs)
   1         0.033758164568724         0.032206253702659         0.028263089736216
   1         0.027143039110754         0.039316709328321         0.049430672119928
   1         0.023453619980364         0.014567183932716         0.037709340522543
   1        -0.009769131325175        -0.041209706689508         0.042521990776581
   6         0.013104489848529         0.015772852606335         0.006007846395832
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4510000000E+03, Etot,Ep,Ek (eV) =   -0.2193436765E+03  -0.2196298333E+03   0.2861567686E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4510000000E+03   0.44276E+03   0.30000E+03   0.43610E+03   0.10000E+03   0.19650E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.886434916447757         0.770576494146578         0.692529100677799     1  1  1
   1         0.748962890782269         0.851468678305338         0.785174381822399     1  1  1
   1         0.911671388239043         0.893509512917970         0.819177524213941     1  1  1
   1         0.861146207447848         0.741423625808356         0.870731595706797     1  1  1
   6         0.849112776240931         0.810607045895954         0.785437942052535     1  1  1
 Force (eV/Angstrom)
   1         0.109849878476308         0.193888209504007         0.371351893306699
   1         0.497066718170342         0.218939741274741         0.375175846166541
   1        -0.319756195755221        -0.319689385397187         0.353123761647305
   1         0.295634325204556         0.292599339506031         0.485038356834608
   6        -0.577783458775157        -0.388897171789483        -1.577342419890089
 Velocity (bohr/fs)
   1         0.031606411073624         0.029656789599521         0.024199383518838
   1         0.018559043557828         0.035446311210932         0.043674901917051
   1         0.030692502791436         0.023294532163714         0.031497089471748
   1        -0.014606484553994        -0.053944694003816         0.042058927319610
   6         0.013798575008332         0.016650419967236         0.007380764407233
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4520000000E+03, Etot,Ep,Ek (eV) =   -0.2193415781E+03  -0.2196042401E+03   0.2626620025E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4520000000E+03   0.40641E+03   0.30000E+03   0.43580E+03   0.10000E+03   0.19691E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.888054881774606         0.772053069381529         0.693631948678282     1  1  1
   1         0.749707097998091         0.853239632220193         0.787305999737406     1  1  1
   1         0.913448600176024         0.894895209133516         0.820675274127524     1  1  1
   1         0.860231775612992         0.738428958116260         0.872725119964791     1  1  1
   6         0.849866172290869         0.811503768387770         0.785891869881547     1  1  1
 Force (eV/Angstrom)
   1         0.127103685561976         0.243086886262366         0.532734614301717
   1         0.387594837515101         0.267200027910448         0.465237375348546
   1        -0.103323690842310         0.053869103499566         0.378139992356952
   1         0.281265450620471        -0.397308518902328         1.156243493021259
   6        -0.683743782789035        -0.170611078443030        -2.523326222479455
 Velocity (bohr/fs)
   1         0.029463358242809         0.025704704220353         0.016022654220441
   1         0.010557997197040         0.031049571230454         0.036074045855942
   1         0.034518917271899         0.025698661048294         0.024883401830242
   1        -0.019824075193308        -0.052997684389387         0.027214863974230
   6         0.014756094556382         0.017075095764351         0.010493238126212
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4530000000E+03, Etot,Ep,Ek (eV) =   -0.2193396781E+03  -0.2195744693E+03   0.2347911817E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4530000000E+03   0.36329E+03   0.30000E+03   0.43507E+03   0.10000E+03   0.19727E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.889553183994137         0.773296962882662         0.694224865371380     1  1  1
   1         0.750080301083668         0.854754823404584         0.788992294415125     1  1  1
   1         0.915324713110501         0.896229342072268         0.821811070048442     1  1  1
   1         0.859048117684867         0.735814592448927         0.873611892868126     1  1  1
   6         0.850674494032476         0.812414196205654         0.786548498549041     1  1  1
 Force (eV/Angstrom)
   1         0.197490864618664         0.214788477568129         0.517290356319072
   1         0.196418871736803         0.323337226260649         0.530101372765567
   1         0.080213225814311         0.348731837420240         0.372301913016159
   1         0.207298787327128        -0.843352792869869         1.482021239051337
   6        -0.673580885597753        -0.051704725028011        -2.892936398789870
 Velocity (bohr/fs)
   1         0.026527663764210         0.021563592865478         0.006526029871921
   1         0.005276066798877         0.025708640658723         0.027072014042567
   1         0.034727932686800         0.022057462024221         0.018096263361998
   1        -0.024242742527634        -0.041776908930420         0.003353898955815
   6         0.015786325898370         0.017243837049240         0.014604268919973
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4540000000E+03, Etot,Ep,Ek (eV) =   -0.2193392609E+03  -0.2195719190E+03   0.2326581538E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4540000000E+03   0.35998E+03   0.30000E+03   0.43432E+03   0.10000E+03   0.19763E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.890862448797873         0.774335261766444         0.694322633935156     1  1  1
   1         0.750265492860478         0.855960517570973         0.790171178313059     1  1  1
   1         0.917124046286331         0.897229670379203         0.822590500161414     1  1  1
   1         0.857666034239039         0.734007480488617         0.873080081343653     1  1  1
   6         0.851536925071994         0.813328777505963         0.787437519139736     1  1  1
 Force (eV/Angstrom)
   1         0.326560326630063         0.103837702329173         0.313039622226989
   1        -0.032743626187477         0.369026942548728         0.569508550544883
   1         0.202042673560952         0.527400331083537         0.325300027664982
   1         0.098836450523218        -1.050941402424829         1.505962669111486
   6        -0.587983231992381         0.044106706576409        -2.711468749117985
 Velocity (bohr/fs)
   1         0.021788045715182         0.018681877456081        -0.000983631433472
   1         0.003795756934232         0.019446768219945         0.017126934007555
   1         0.032175156970489         0.014133557053641         0.011787019524177
   1        -0.027011487495662        -0.024644554099219        -0.023669992407903
   6         0.016743873435919         0.017249604067941         0.018858102929661
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4550000000E+03, Etot,Ep,Ek (eV) =   -0.2193402418E+03  -0.2196038058E+03   0.2635640070E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4550000000E+03   0.40780E+03   0.30000E+03   0.43406E+03   0.10000E+03   0.19804E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.891859131445639         0.775274167643120         0.694120762303721     1  1  1
   1         0.750482026697035         0.856812980717220         0.790804931048214     1  1  1
   1         0.918729985074203         0.897725173331966         0.823058554471225     1  1  1
   1         0.856189344963066         0.733206325169640         0.871106768756327     1  1  1
   6         0.852446589280603         0.814239815678821         0.788544354210410     1  1  1
 Force (eV/Angstrom)
   1         0.464369550353530        -0.043246852515594         0.027107074641744
   1        -0.220637112239897         0.372347313315037         0.578672613704310
   1         0.231615938822375         0.560103030498938         0.226053608625387
   1        -0.024535310843272        -1.003866913237691         1.247427672469397
   6        -0.446491868081058         0.110891473606496        -2.081162803625953
 Velocity (bohr/fs)
   1         0.014634726377173         0.018133882355263        -0.004059982466956
   1         0.006087380235888         0.012741639288164         0.006742566486775
   1         0.028253066494040         0.004297971051723         0.006800473000483
   1        -0.027683481050054        -0.006060479217145        -0.048572175203975
   6         0.017529056742039         0.017131957946202         0.022495787671739
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4560000000E+03, Etot,Ep,Ek (eV) =   -0.2193427250E+03  -0.2196523383E+03   0.3096132800E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4560000000E+03   0.47906E+03   0.30000E+03   0.43451E+03   0.10000E+03   0.19852E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.892411321534512         0.776254469223119         0.693892943895710     1  1  1
   1         0.750909753439181         0.857309034598547         0.790884780818305     1  1  1
   1         0.920114222070369         0.897684548045741         0.823310231228140     1  1  1
   1         0.854736140782298         0.733366066991127         0.867939423705530     1  1  1
   6         0.853392120542479         0.815141945849820         0.789818370774128     1  1  1
 Force (eV/Angstrom)
   1         0.560765320650425        -0.179822327077623        -0.234181904914823
   1        -0.328587877132570         0.319651340261041         0.554062860479309
   1         0.164970279716780         0.453298549726076         0.078275786439680
   1        -0.143123169147570        -0.674091754619538         0.719709145654106
   6        -0.254297314659921         0.080684561136041        -1.124159805721189
 Velocity (bohr/fs)
   1         0.005363212795226         0.020151362188221        -0.002187158553088
   1         0.011054674874421         0.006483072638259        -0.003502107292940
   1         0.024666265756301        -0.004867424430162         0.004048060416012
   1        -0.026167146060062         0.009115296204237        -0.066363332487424
   6         0.018060967048395         0.016986548642178         0.024928679293209
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4570000000E+03, Etot,Ep,Ek (eV) =   -0.2193443567E+03  -0.2196825811E+03   0.3382243829E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4570000000E+03   0.52332E+03   0.30000E+03   0.43540E+03   0.10000E+03   0.19904E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.892426749443080         0.777406895969913         0.693889283411238     1  1  1
   1         0.751652003100017         0.857499119576277         0.790434283974466     1  1  1
   1         0.921340550216316         0.897210027315345         0.823486982735139     1  1  1
   1         0.853419933490414         0.734171046573598         0.864083176121035     1  1  1
   6         0.854358079713537         0.816037594564697         0.791182692005223     1  1  1
 Force (eV/Angstrom)
   1         0.580341708371009        -0.271426442392941        -0.390896184662796
   1        -0.340468201816133         0.211887577654624         0.495288232430717
   1         0.015006447567048         0.235707658453022        -0.104691376539645
   1        -0.233726459492784        -0.051389379365058        -0.035907480033289
   6        -0.023805944094839        -0.121003880692934         0.030310105944016
 Velocity (bohr/fs)
   1        -0.004957174909141         0.024232541370903         0.003466165864236
   1         0.017105744541949         0.001675734173651        -0.012992636964044
   1         0.023038522208945        -0.011098926838155         0.004286968006920
   1        -0.022758846772702         0.015676684737042        -0.072547764028566
   6         0.018272051912725         0.017017151656816         0.025758928879311
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4580000000E+03, Etot,Ep,Ek (eV) =   -0.2193429632E+03  -0.2196717620E+03   0.3287988215E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4580000000E+03   0.50874E+03   0.30000E+03   0.43613E+03   0.10000E+03   0.19955E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.891886676736267         0.778819130953139         0.694259787092461     1  1  1
   1         0.752720147475810         0.857486386665715         0.789509699340729     1  1  1
   1         0.922552514254467         0.896509888216612         0.823763944382567     1  1  1
   1         0.852327448171649         0.735025215851467         0.860261299023733     1  1  1
   6         0.855325951235358         0.816942963619281         0.792544578400968     1  1  1
 Force (eV/Angstrom)
   1         0.509759363591396        -0.301988855890563        -0.406523019771793
   1        -0.262790447687964         0.060805944797191         0.402375167474669
   1        -0.178248168513734        -0.032856061535908        -0.297326170070195
   1        -0.276295344581683         0.734804179550909        -0.854555039039813
   6         0.202810360282991        -0.454116771482892         1.153125750123090
 Velocity (bohr/fs)
   1        -0.014816255094850         0.029418617736567         0.010678175906563
   1         0.022561729818137        -0.000790557597933        -0.021111274462043
   1         0.024514911195124        -0.012933555031121         0.007922890702559
   1        -0.018146113153628         0.009495752080034        -0.064494252658188
   6         0.018136184670195         0.017453677519121         0.024860681953908
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4590000000E+03, Etot,Ep,Ek (eV) =   -0.2193398195E+03  -0.2196406201E+03   0.3008005789E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4590000000E+03   0.46542E+03   0.30000E+03   0.43642E+03   0.10000E+03   0.20002E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.890858664534347         0.780520428385033         0.695019412879494     1  1  1
   1         0.754039833750627         0.857415450563367         0.788199962907763     1  1  1
   1         0.923935096681528         0.895841198800262         0.824325505375624     1  1  1
   1         0.851499431581787         0.735176033693383         0.857257398375854     1  1  1
   6         0.856277530836731         0.817884812241797         0.793813833271568     1  1  1
 Force (eV/Angstrom)
   1         0.352152921504847        -0.266217623237075        -0.272057808376844
   1        -0.116283167930732        -0.113696973142026         0.277813142217089
   1        -0.347956476687047        -0.268746146340107        -0.461857737438630
   1        -0.276792752796042         1.311045122549696        -1.411176728774722
   6         0.383948873687735        -0.657433462157148         1.868485459975333
 Velocity (bohr/fs)
   1        -0.022611552751529         0.034557584557023         0.016815389206572
   1         0.025990143264188        -0.000312201138180        -0.027263026129033
   1         0.029274005488818        -0.010205807643181         0.014789093490851
   1        -0.013143879835949        -0.009007295789624        -0.044002546198366
   6         0.017690824936362         0.018297362096261         0.022567230251121
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4600000000E+03, Etot,Ep,Ek (eV) =   -0.2193397716E+03  -0.2196328494E+03   0.2930778548E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4600000000E+03   0.45347E+03   0.30000E+03   0.43659E+03   0.10000E+03   0.20047E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.889493573053473         0.782476548193815         0.696039451243794     1  1  1
   1         0.755470825779301         0.857453344720221         0.786624304916452     1  1  1
   1         0.925650741568409         0.895429752052362         0.825329154630932     1  1  1
   1         0.850936359837855         0.734071924719141         0.855604270091808     1  1  1
   6         0.857198267514213         0.818879473026624         0.794932991192335     1  1  1
 Force (eV/Angstrom)
   1         0.128658364334360        -0.174212360652324        -0.024181767520060
   1         0.053141402438803        -0.282184017270313         0.123658484990698
   1        -0.409791590565537        -0.376672075102002        -0.555539894377118
   1        -0.277619897772629         1.253684342722906        -1.429268225516413
   6         0.499809808373661        -0.413615804145124         1.889321258822663
 Velocity (bohr/fs)
   1        -0.026960100921240         0.038540916597546         0.019494635937052
   1         0.026561209328669         0.003268221383051        -0.030894011426390
   1         0.036127222266379        -0.004368523227837         0.023990630018803
   1        -0.008129667008795        -0.032203193952767        -0.018313025026687
   6         0.017020037825349         0.019110305785165         0.019714994268820
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4610000000E+03, Etot,Ep,Ek (eV) =   -0.2193423806E+03  -0.2196470329E+03   0.3046523806E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4610000000E+03   0.47138E+03   0.30000E+03   0.43694E+03   0.10000E+03   0.20094E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.888005330333370         0.784599423333384         0.697082636293133     1  1  1
   1         0.756850951083541         0.857761344218434         0.784930281549158     1  1  1
   1         0.927758637223163         0.895378854212971         0.826864564310737     1  1  1
   1         0.850639024679509         0.731767794423265         0.855319231275343     1  1  1
   6         0.858078854065114         0.819907359903886         0.795900378406678     1  1  1
 Force (eV/Angstrom)
   1        -0.130645406123695        -0.043094813107612         0.281998122326064
   1         0.203201003767702        -0.419787044543019        -0.055657232105273
   1        -0.320289759831908        -0.318787165476799        -0.553838223854056
   1        -0.301575323739434         0.567835500551334        -0.977056532946639
   6         0.545035911658967         0.216394168228204         1.317276470495162
 Velocity (bohr/fs)
   1        -0.026942129739634         0.040506283760402         0.017162896082285
   1         0.024242800143696         0.009616980378404        -0.031509027613577
   1         0.042730216026123         0.001921341625167         0.034024055455421
   1        -0.002891315924719        -0.048677363785819         0.003450231020603
   6         0.016226983051211         0.019260000191648         0.017281134810702
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4620000000E+03, Etot,Ep,Ek (eV) =   -0.2193437922E+03  -0.2196441236E+03   0.3003314343E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4620000000E+03   0.46469E+03   0.30000E+03   0.43722E+03   0.10000E+03   0.20141E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.886642140840447         0.786763548644802         0.697855893938963     1  1  1
   1         0.758036573251075         0.858471162090563         0.783289533047757     1  1  1
   1         0.930173112874015         0.895633098092751         0.828930105583249     1  1  1
   1         0.850630356138613         0.728920134400951         0.855969426817337     1  1  1
   6         0.858915657439939         0.820917863662408         0.796761947735603     1  1  1
 Force (eV/Angstrom)
   1        -0.368507806912321         0.074919365877089         0.515961834920959
   1         0.257928738210552        -0.494195887968782        -0.249236115540703
   1        -0.076737820644261        -0.106455856817439        -0.448131733590795
   1        -0.331522078930836        -0.323661260709186        -0.402954415678824
   6         0.519358786712579         0.848551963938485         0.591569334651402
 Velocity (bohr/fs)
   1        -0.022427693712691         0.040218456488511         0.009945995369289
   1         0.020072255577590         0.017883214814612        -0.028751514535345
   1         0.046321008524663         0.005767319913826         0.043086061179658
   1         0.002834536676319        -0.050885721773720         0.015931310940249
   6         0.015419090286828         0.018451688880110         0.015832290019705
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4630000000E+03, Etot,Ep,Ek (eV) =   -0.2193420580E+03  -0.2196100978E+03   0.2680398063E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4630000000E+03   0.41473E+03   0.30000E+03   0.43699E+03   0.10000E+03   0.20182E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.885631685453242         0.788855961457793         0.698135275110504     1  1  1
   1         0.758975307127222         0.859654022165116         0.781887352296288     1  1  1
   1         0.932661041640464         0.895989241065979         0.831424596645499     1  1  1
   1         0.850939019121892         0.726382281561036         0.857005328612479     1  1  1
   6         0.859710740302925         0.821860202554631         0.797575995820907     1  1  1
 Force (eV/Angstrom)
   1        -0.546119437678897         0.146071230700650         0.588466920541994
   1         0.209567133639659        -0.501166741230246        -0.443069518556145
   1         0.226210129881394         0.154868804101730        -0.281889021621889
   1        -0.336611282890759        -1.058972803320307         0.077169852024095
   6         0.450853693088800         1.255498488189528         0.064533255291774
 Velocity (bohr/fs)
   1        -0.014155631996225         0.038219775753315        -0.000042667094743
   1         0.015844134529363         0.026885462613034        -0.022490171495574
   1         0.044969152701185         0.005329464065797         0.049688506905096
   1         0.008877261115703        -0.038380917902443         0.018877768125688
   6         0.014682683347237         0.016854680609802         0.015334297558901
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4640000000E+03, Etot,Ep,Ek (eV) =   -0.2193401656E+03  -0.2195701321E+03   0.2299665897E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4640000000E+03   0.35582E+03   0.30000E+03   0.43618E+03   0.10000E+03   0.20218E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.885143973269440         0.790808555509916         0.697851378248126     1  1  1
   1         0.759713444234221         0.861316596913191         0.780909275803853     1  1  1
   1         0.934932443032536         0.896197144278492         0.834188910680528     1  1  1
   1         0.851569884993733         0.724858072985237         0.857967363753423     1  1  1
   6         0.860469605723708         0.822701686236774         0.798384859897564     1  1  1
 Force (eV/Angstrom)
   1        -0.636286363662985         0.144762935013809         0.443983941206787
   1         0.069139175387192        -0.444886972271092        -0.616057775013452
   1         0.497940929959875         0.373713266592895        -0.098063820581278
   1        -0.305543642236295        -1.489103313888835         0.378604247835602
   6         0.381224749389562         1.409124767353891        -0.106205346938246
 Velocity (bohr/fs)
   1        -0.003461730387183         0.035589416574454        -0.009380347880123
   1         0.013323461979237         0.035441751255707        -0.012911224017449
   1         0.038419793610391         0.000548867886467         0.053124872242601
   1         0.014685031662225        -0.015335635767613         0.014755660999422
   6         0.014051122372623         0.014832188529324         0.015365927349400
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4650000000E+03, Etot,Ep,Ek (eV) =   -0.2193394597E+03  -0.2195531714E+03   0.2137117286E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4650000000E+03   0.33067E+03   0.30000E+03   0.43513E+03   0.10000E+03   0.20251E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.885265311687165         0.792622583096241         0.697142501845241     1  1  1
   1         0.760385401616550         0.863405015579267         0.780520887193910     1  1  1
   1         0.936727217483917         0.896047330741417         0.837047090987606     1  1  1
   1         0.852493215940616         0.724759227769165         0.858567000518332     1  1  1
   6         0.861197847051711         0.823429973785447         0.799202255535730     1  1  1
 Force (eV/Angstrom)
   1        -0.642199050693408         0.084696721938163         0.129694819724487
   1        -0.113193735625776        -0.343558703758411        -0.746898010193405
   1         0.667226845118699         0.486725726190465         0.061794829591274
   1        -0.238658866088132        -1.589989436503030         0.495947019114026
   6         0.334497330973814         1.354006332725546         0.058602727848506
 Velocity (bohr/fs)
   1         0.008101133406454         0.033514140056101        -0.014568807051783
   1         0.013721899750843         0.042572603010633        -0.000584394220154
   1         0.027881795969839        -0.007233105035998         0.053452895854009
   1         0.019606902032626         0.012512261189959         0.006846054001378
   6         0.013507877755829         0.012734927404094         0.015402058505998
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4660000000E+03, Etot,Ep,Ek (eV) =   -0.2193400998E+03  -0.2195696808E+03   0.2295809946E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4660000000E+03   0.35522E+03   0.30000E+03   0.43433E+03   0.10000E+03   0.20286E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.886001360305299         0.794355539340495         0.696309482112436     1  1  1
   1         0.761165707561270         0.865822287175616         0.780847426183183     1  1  1
   1         0.937883325236494         0.895431625409006         0.839846121546580     1  1  1
   1         0.853644990139234         0.726182313680373         0.858691918905532     1  1  1
   6         0.861899217938288         0.824049492909131         0.800014943569320     1  1  1
 Force (eV/Angstrom)
   1        -0.588827185874270         0.004197891556670        -0.238000402160114
   1        -0.275853236697263        -0.223450197309000        -0.818982651307604
   1         0.696627631590929         0.467355901274148         0.167667788288265
   1        -0.139415738903807        -1.358594036581293         0.430171637990775
   6         0.313539702469831         1.102025587945416         0.452183252518348
 Velocity (bohr/fs)
   1         0.019234767423695         0.032710160365534        -0.013589270888342
   1         0.017240514120459         0.047700738708703         0.013577726522648
   1         0.015546838236689        -0.015861999650285         0.051377592556468
   1         0.023026280237700         0.039179807569912        -0.001529938222389
   6         0.013016007182655         0.010870759515209         0.015014363698500
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4670000000E+03, Etot,Ep,Ek (eV) =   -0.2193422038E+03  -0.2196071286E+03   0.2649247879E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4670000000E+03   0.40991E+03   0.30000E+03   0.43408E+03   0.10000E+03   0.20327E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.887301031801797         0.796084477380802         0.695704275352495     1  1  1
   1         0.762210059051106         0.868453444350621         0.781957891883609     1  1  1
   1         0.938372623982482         0.894368568995299         0.842484661211601     1  1  1
   1         0.854930212490274         0.728905840026052         0.858405078830128     1  1  1
   6         0.862575401926706         0.824580485425072         0.800791307356121     1  1  1
 Force (eV/Angstrom)
   1        -0.498199095871438        -0.066084535708852        -0.560632350108331
   1        -0.381704613531317        -0.102062964748163        -0.825932780437917
   1         0.585936025423490         0.325227824539536         0.208051533250234
   1        -0.010104542902321        -0.796262464368963         0.186282358133788
   6         0.309458383806060         0.633121286427258         0.986004565652249
 Velocity (bohr/fs)
   1         0.029066038625374         0.033269874875329        -0.006366285289976
   1         0.023187591633625         0.050644741286783         0.028454652669592
   1         0.003947090045434        -0.023030276709785         0.047979515980229
   1         0.024378569934161         0.058668737154505        -0.007105264708081
   6         0.012543141574721         0.009553755017637         0.013922755920012
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4680000000E+03, Etot,Ep,Ek (eV) =   -0.2193435028E+03  -0.2196364849E+03   0.2929821338E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4680000000E+03   0.45332E+03   0.30000E+03   0.43428E+03   0.10000E+03   0.20373E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.889077577354299         0.797876671257668         0.695635703494020     1  1  1
   1         0.763619776573838         0.871182295761465         0.783858936929238     1  1  1
   1         0.938301067256595         0.892994205890957         0.844924054833722     1  1  1
   1         0.856225106866811         0.732391545416563         0.857939930073673     1  1  1
   6         0.863226726872598         0.825060618795463         0.801488464597838     1  1  1
 Force (eV/Angstrom)
   1        -0.396435590674366        -0.101730197015618        -0.747455557903156
   1        -0.388692330422822        -0.005987541452714        -0.766726913455117
   1         0.347956317377561         0.080223246507586         0.175654976646602
   1         0.140356569966252         0.067005720070974        -0.228067270852590
   6         0.299365808151844        -0.045209528009500         1.559276863772326
 Velocity (bohr/fs)
   1         0.037157283867151         0.034787623044584         0.005464309052827
   1         0.030155207243428         0.051621970492532         0.042858968044102
   1        -0.004499208861437        -0.026697252849566         0.044509201762446
   1         0.023200545976380         0.065264273020789        -0.006727354057735
   6         0.012081034181461         0.009107520499137         0.011990846212743
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4690000000E+03, Etot,Ep,Ek (eV) =   -0.2193423020E+03  -0.2196397623E+03   0.2974602632E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4690000000E+03   0.46025E+03   0.30000E+03   0.43454E+03   0.10000E+03   0.20419E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.891233589368375         0.799766240846516         0.696282592917057     1  1  1
   1         0.765401548742357         0.873916878421527         0.786493889715963     1  1  1
   1         0.937896448223379         0.891543053436203         0.847195312259160     1  1  1
   1         0.857385652531434         0.735813113216761         0.857693086339035     1  1  1
   6         0.863854003520737         0.825544383883843         0.802060363866608     1  1  1
 Force (eV/Angstrom)
   1        -0.299618470001510        -0.095323443594537        -0.763766875351416
   1        -0.292305726406095         0.053328661195319        -0.648919562659148
   1         0.033375074004022        -0.211467378091103         0.085260933056307
   1         0.289110444416950         1.022819063932256        -0.697254881935481
   6         0.270173538594713        -0.773059607168747         2.017421828158271
 Velocity (bohr/fs)
   1         0.043452528385568         0.036569813424568         0.019132090445865
   1         0.036314282416615         0.051193808455426         0.055662342411490
   1        -0.007948042058336        -0.025510256110946         0.042149428947200
   1         0.019316365104694         0.055407691635617         0.001641434430407
   6         0.011648744620106         0.009728599986511         0.009276074147447
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4700000000E+03, Etot,Ep,Ek (eV) =   -0.2193395825E+03  -0.2196355032E+03   0.2959206803E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4700000000E+03   0.45787E+03   0.30000E+03   0.43477E+03   0.10000E+03   0.20464E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.893676394907826         0.801747053630215         0.697660556745306     1  1  1
   1         0.767463114709179         0.876600415113869         0.789749985548572     1  1  1
   1         0.937459882711252         0.890294316656504         0.849384958282045     1  1  1
   1         0.858269462908088         0.738255642958443         0.858113652012349     1  1  1
   6         0.864459576909773         0.826090249476380         0.802470202006500     1  1  1
 Force (eV/Angstrom)
   1        -0.218747016249535        -0.045814329668553        -0.600390565994603
   1        -0.110438035832776         0.079651295730100        -0.481758023307832
   1        -0.265519110830261        -0.457419879841413        -0.021940691982321
   1         0.394550477700604         1.628348308915495        -0.964162697595180
   6         0.207052544306304        -1.196104599873633         2.064819456589628
 Velocity (bohr/fs)
   1         0.048140723843676         0.037846290128997         0.031469788248464
   1         0.039956773143699         0.049991112584244         0.065888404261117
   1        -0.005848487500901        -0.019460713292605         0.041576748715813
   1         0.013133206474404         0.031430032694702         0.016667609121760
   6         0.011286522316725         0.011223227418596         0.006177587090475
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4710000000E+03, Etot,Ep,Ek (eV) =   -0.2193411921E+03  -0.2196567142E+03   0.3155221735E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4710000000E+03   0.48820E+03   0.30000E+03   0.43530E+03   0.10000E+03   0.20513E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.896328584161021         0.803771719695450         0.699613211870197     1  1  1
   1         0.769630391494268         0.879207709924651         0.793467218112442     1  1  1
   1         0.937277470962906         0.889483420240637         0.851595605841993     1  1  1
   1         0.858775611245290         0.739139524623291         0.859457110119753     1  1  1
   6         0.865048517600283         0.826732199119860         0.802714171527649     1  1  1
 Force (eV/Angstrom)
   1        -0.178789272438865         0.030967723717766        -0.254019152433599
   1         0.122001571357076         0.053669332001988        -0.295832417417395
   1        -0.470641066739393        -0.586973772934375        -0.098467723202829
   1         0.425238636872747         1.555094773657194        -0.817550776039875
   6         0.099715905082389        -1.049628752484571         1.459582056321143
 Velocity (bohr/fs)
   1         0.051736117195462         0.037980565640066         0.039197231273786
   1         0.039852190342253         0.048785335621881         0.072921079215697
   1         0.000809484321032        -0.010015019647313         0.042665745186761
   1         0.005718878735601         0.002638371604760         0.032781762622135
   6         0.011053680109806         0.012927775298137         0.003502509428573
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4720000000E+03, Etot,Ep,Ek (eV) =   -0.2193440684E+03  -0.2196877988E+03   0.3437304076E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4720000000E+03   0.53184E+03   0.30000E+03   0.43627E+03   0.10000E+03   0.20566E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.899151909745504         0.805766743587231         0.701809013047595     1  1  1
   1         0.771680888894060         0.881763632679066         0.797467620208254     1  1  1
   1         0.937545554842269         0.889234372624150         0.853900506287862     1  1  1
   1         0.858874722967581         0.738534876183747         0.861583124353395     1  1  1
   6         0.865629448031402         0.827458466290867         0.802840891640452     1  1  1
 Force (eV/Angstrom)
   1        -0.159120699376531         0.121168380319925         0.179985717168890
   1         0.316875865487273         0.039851088435194        -0.096516063384901
   1        -0.497623126767405        -0.530581008242842        -0.083731195672415
   1         0.378159534822165         0.872242391450039        -0.291097139531409
   6        -0.042519265812043        -0.497939479609121         0.285858051563678
 Velocity (bohr/fs)
   1         0.054792238864695         0.036604617952804         0.039866803658835
   1         0.035882899830726         0.047939519258788         0.076469553052171
   1         0.009566648743914         0.000092357074842         0.044313586654990
   1        -0.001547206216992        -0.019314924620756         0.042808583967847
   6         0.011010266936963         0.014102404577116         0.002177692200546
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4730000000E+03, Etot,Ep,Ek (eV) =   -0.2193442620E+03  -0.2196881186E+03   0.3438566213E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4730000000E+03   0.53204E+03   0.30000E+03   0.43723E+03   0.10000E+03   0.20620E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.902127544986778         0.807645785620631         0.703832532661899     1  1  1
   1         0.773428074062903         0.884281410141096         0.801560407069508     1  1  1
   1         0.938289961462459         0.889493194892487         0.856285553878167     1  1  1
   1         0.858611861991242         0.737095321036268         0.863987775531121     1  1  1
   6         0.866213794069570         0.828224733343432         0.802944648544526     1  1  1
 Force (eV/Angstrom)
   1        -0.134481050897713         0.190998856074007         0.568981854487710
   1         0.405382288676672         0.066013010329582         0.101158949533246
   1        -0.369528235417394        -0.325372221571418         0.022971550604639
   1         0.282882096296316         0.031551496417767         0.328641023996099
   6        -0.189972198873588         0.042761152295313        -1.026640547954303
 Velocity (bohr/fs)
   1         0.057447628601545         0.033781318449558         0.033092999343457
   1         0.029350660536744         0.046982064335245         0.076427561912077
   1         0.017409329604264         0.007833759908951         0.044863108372000
   1        -0.007525791703158        -0.027489007410897         0.042469029978827
   6         0.011186731713035         0.014447892277969         0.002739958077791
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4740000000E+03, Etot,Ep,Ek (eV) =   -0.2193427411E+03  -0.2196511769E+03   0.3084358194E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4740000000E+03   0.47723E+03   0.30000E+03   0.43763E+03   0.10000E+03   0.20667E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.905231904918098         0.809342004361210         0.705311425264650     1  1  1
   1         0.774787229028891         0.886736000230355         0.805556365014442     1  1  1
   1         0.939388078938192         0.890063462067685         0.858648613197918     1  1  1
   1         0.858078227475269         0.735625564930590         0.866077852918206     1  1  1
   6         0.866813400728286         0.828987565358010         0.803130876315044     1  1  1
 Force (eV/Angstrom)
   1        -0.050799577970604         0.207767279482497         0.751136364527640
   1         0.357938805324490         0.154433771060619         0.301459443295409
   1        -0.161458957093289        -0.056415035482725         0.183958335981079
   1         0.173035782211011        -0.637596102195386         0.823718533162081
   6        -0.320611945961680         0.343314110235801        -2.050639993513864
 Velocity (bohr/fs)
   1         0.059123341637569         0.030174802130187         0.021153600593525
   1         0.022447040251652         0.044988301967417         0.072786205049641
   1         0.022211678160002         0.011286716041177         0.042991595356243
   1        -0.011649199190695        -0.022007825419468         0.032046872282625
   6         0.011574273324105         0.014154854919193         0.005075663702060
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4750000000E+03, Etot,Ep,Ek (eV) =   -0.2193415586E+03  -0.2196038641E+03   0.2623055345E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4750000000E+03   0.40586E+03   0.30000E+03   0.43731E+03   0.10000E+03   0.20708E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.908384889989430         0.810839349145386         0.706071333333441     1  1  1
   1         0.775803766492536         0.889042766970675         0.809263767262193     1  1  1
   1         0.940640744241060         0.890687729474946         0.860835588380741     1  1  1
   1         0.857378963844388         0.734766113102591         0.867379470428165     1  1  1
   6         0.867438762404207         0.829722818672147         0.803481833656557     1  1  1
 Force (eV/Angstrom)
   1         0.126887834684980         0.156110638207164         0.629623727175817
   1         0.205424509721708         0.274082547114373         0.478679227055549
   1         0.033315168204962         0.186083014720835         0.327523909429498
   1         0.068027762882694        -1.014792964090276         1.096775926025920
   6        -0.439598897819046         0.404131304763114        -2.530870566072313
 Velocity (bohr/fs)
   1         0.058435185058852         0.026883821449053         0.008665745282251
   1         0.017351875922781         0.041112719371974         0.065730483424566
   1         0.023370634813146         0.010113974322351         0.038365653229618
   1        -0.013829423467194        -0.007063306308803         0.014677557311438
   6         0.012151285630757         0.013587531779128         0.008553104201056
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4760000000E+03, Etot,Ep,Ek (eV) =   -0.2193410499E+03  -0.2195722069E+03   0.2311569825E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4760000000E+03   0.35766E+03   0.30000E+03   0.43651E+03   0.10000E+03   0.20744E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.911416418564984         0.812187265490522         0.706228568248018     1  1  1
   1         0.776623672489033         0.891087183062419         0.812512979789363     1  1  1
   1         0.941861520406594         0.891133879011823         0.862709059070235     1  1  1
   1         0.856614584328160         0.734878016784470         0.867631258685709     1  1  1
   6         0.868099437415514         0.830425607791364         0.804036097879780     1  1  1
 Force (eV/Angstrom)
   1         0.379219951454484         0.062515946752521         0.296074769000039
   1         0.024050965503804         0.388933699478142         0.637748979038531
   1         0.164440485420753         0.351220131464837         0.417182663927209
   1        -0.011466747465046        -1.093719501996821         1.157027978059504
   6        -0.561347572205544         0.293423410910302        -2.509314159649469
 Velocity (bohr/fs)
   1         0.053857850557953         0.024906521281863         0.000293553073360
   1         0.015276456340971         0.035116275090146         0.055633295660450
   1         0.021582095294730         0.005254503087503         0.031630386188434
   1        -0.014340971983869         0.012006479062838        -0.005706271293776
   6         0.012911020165234         0.013058076485508         0.012378685799023
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4770000000E+03, Etot,Ep,Ek (eV) =   -0.2193415114E+03  -0.2195658751E+03   0.2243637088E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4770000000E+03   0.34715E+03   0.30000E+03   0.43562E+03   0.10000E+03   0.20778E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.914084959415618         0.813475341837272         0.706102401652749     1  1  1
   1         0.777420557003624         0.892759313470940         0.815151741705789     1  1  1
   1         0.942924894838756         0.891243842132406         0.864183204287863     1  1  1
   1         0.855861180733844         0.736036824122679         0.866775544682851     1  1  1
   6         0.868805205931795         0.831104825970410         0.804791937341134     1  1  1
 Force (eV/Angstrom)
   1         0.639785773151209        -0.037698889734426        -0.098887387503890
   1        -0.121636673865119         0.458012871115993         0.764147189473809
   1         0.204656983777046         0.417668589527803         0.427131637767901
   1        -0.056266876945428        -0.882292949492706         1.010774301176267
   6        -0.669659778413839         0.045371200090212        -2.100953800971995
 Velocity (bohr/fs)
   1         0.044641770134788         0.024682071126361        -0.001489846884482
   1         0.016159039936620         0.027456330184793         0.042954281674601
   1         0.018243908002965        -0.001699471868697         0.023994248020651
   1        -0.013728376279207         0.029877909252448        -0.025312284944668
   6         0.013845374623209         0.012800925904752         0.015877953629792
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4780000000E+03, Etot,Ep,Ek (eV) =   -0.2193426234E+03  -0.2195779649E+03   0.2353415019E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4780000000E+03   0.36414E+03   0.30000E+03   0.43490E+03   0.10000E+03   0.20815E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.916141100044844         0.814799503400963         0.706070889644287     1  1  1
   1         0.778333871625186         0.893993035906903         0.817059065181943     1  1  1
   1         0.943792372476340         0.890954014655205         0.865248500918173     1  1  1
   1         0.855161635554868         0.738040158520242         0.864952321817168     1  1  1
   6         0.869564768760272         0.831780399444218         0.805716548122372     1  1  1
 Force (eV/Angstrom)
   1         0.835624594757185        -0.114844307738022        -0.408428888421811
   1        -0.188045203148134         0.452693033462753         0.840569302546314
   1         0.146069214302776         0.383917605772821         0.345786721030055
   1        -0.048903401015855        -0.375077774633586         0.667407991155797
   6        -0.744504348647045        -0.346545479842093        -1.440264930310795
 Velocity (bohr/fs)
   1         0.031297879831250         0.026061700643611         0.003098417426517
   1         0.018959861379753         0.019219733808755         0.028440922338411
   1         0.015071873960404        -0.008949168964214         0.017003828258310
   1        -0.012777196402182         0.041249807795770        -0.040490082868078
   6         0.014918748032199         0.013029522046580         0.018565795832010
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4790000000E+03, Etot,Ep,Ek (eV) =   -0.2193434004E+03  -0.2195915049E+03   0.2481045095E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4790000000E+03   0.38388E+03   0.30000E+03   0.43439E+03   0.10000E+03   0.20853E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.917397384365415         0.816233593447652         0.706430324031000     1  1  1
   1         0.779427182315549         0.894793442496288         0.818161799296173     1  1  1
   1         0.944520033283143         0.890296702878346         0.865982811969552     1  1  1
   1         0.854508900503386         0.740402515768687         0.862490258860466     1  1  1
   6         0.870384138225869         0.832483811197005         0.806756856551584     1  1  1
 Force (eV/Angstrom)
   1         0.924174892951686        -0.155555265994467        -0.555317613736129
   1        -0.166174535953527         0.368982477726603         0.856920972139042
   1         0.002787701082696         0.267968963775602         0.180989278779779
   1         0.017881736640662         0.373250711749525         0.178696422398205
   6        -0.775281062565805        -0.857258305631755        -0.655499850393204
 Velocity (bohr/fs)
   1         0.015381920562577         0.028507245509292         0.011814722994740
   1         0.022163491667794         0.011788345142321         0.013088499372295
   1         0.013725583875265        -0.014844954342716         0.012239566525513
   1        -0.012496630604721         0.041266332097912        -0.048142411145945
   6         0.016072289701480         0.013943228559314         0.020156515143906
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4800000000E+03, Etot,Ep,Ek (eV) =   -0.2193424328E+03  -0.2195969488E+03   0.2545159948E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4800000000E+03   0.39380E+03   0.30000E+03   0.43399E+03   0.10000E+03   0.20893E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.917769052408454         0.817816580333461         0.707321306076126     1  1  1
   1         0.780679554565080         0.895240660627069         0.818444292299880     1  1  1
   1         0.945245025714325         0.889382892348884         0.866543880852929     1  1  1
   1         0.853839049129632         0.742407599023073         0.859857148448141     1  1  1
   6         0.871265786646934         0.833256087203568         0.807849821814508     1  1  1
 Force (eV/Angstrom)
   1         0.884500968750627        -0.157483048056925        -0.504171735066737
   1        -0.061942579189531         0.218066306302764         0.811374079038387
   1        -0.196164889436338         0.100737021877192        -0.043805819103405
   1         0.124240425058694         1.162670987951523        -0.317524960228222
   6        -0.744837174518932        -1.329824772945655         0.060590662265181
 Velocity (bohr/fs)
   1        -0.000976085872898         0.031338423203554         0.021396944968843
   1         0.024226625984210         0.006478964954070        -0.001999876472864
   1         0.015474523725983        -0.018179600983286         0.010998853380751
   1        -0.013782010304272         0.027375165869571        -0.046886819603349
   6         0.017226083990973         0.015603259933944         0.020608060824553
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4810000000E+03, Etot,Ep,Ek (eV) =   -0.2193411116E+03  -0.2196095184E+03   0.2684068096E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4810000000E+03   0.41530E+03   0.30000E+03   0.43380E+03   0.10000E+03   0.20934E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.917294079885496         0.819550309323183         0.708694879162095     1  1  1
   1         0.781991217988003         0.895479146616772         0.817950141485454     1  1  1
   1         0.946157786343496         0.888372656770460         0.867146880480071     1  1  1
   1         0.853050275349338         0.743299778551984         0.857527971577489     1  1  1
   6         0.872207268441291         0.834135189110845         0.808937919780475     1  1  1
 Force (eV/Angstrom)
   1         0.717100123774384        -0.123536750202917        -0.257609470282312
   1         0.093174356829463         0.028442851160501         0.705770340719512
   1        -0.392825038182169        -0.068994803327252        -0.278862858759641
   1         0.195601675900514         1.601606071411260        -0.599919741488772
   6        -0.605171985537361        -1.445477088313969         0.435025401491363
 Velocity (bohr/fs)
   1        -0.015461268947066         0.033880019387684         0.028286638209839
   1         0.023944159882659         0.004249489529771        -0.015721217431429
   1         0.020801459983840        -0.018466683608930         0.013917129906011
   1        -0.016674722733631         0.002374521539673        -0.038589276271979
   6         0.018250762744004         0.017709758863449         0.020231880228733
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4820000000E+03, Etot,Ep,Ek (eV) =   -0.2193424418E+03  -0.2196461751E+03   0.3037332823E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4820000000E+03   0.46996E+03   0.30000E+03   0.43416E+03   0.10000E+03   0.20981E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.916132702173488         0.821402287164865         0.710315034937548     1  1  1
   1         0.783213695312788         0.895690407230296         0.816780430302140     1  1  1
   1         0.947446557428748         0.887428462724385         0.868016806449768     1  1  1
   1         0.852074272476656         0.742658907560080         0.855773035332265     1  1  1
   6         0.873197364191228         0.835130407362968         0.809991071803719     1  1  1
 Force (eV/Angstrom)
   1         0.445199790454559        -0.060856367879610         0.140870774538117
   1         0.248588722923535        -0.156995921068944         0.547832835246891
   1        -0.508578805639595        -0.183598348066323        -0.453719811495599
   1         0.147548765859090         1.386163289881184        -0.543827017333096
   6        -0.325808465465057        -0.992765691418688         0.309124045555581
 Velocity (bohr/fs)
   1        -0.025973329111906         0.035547705608372         0.029342445044379
   1         0.020853189976782         0.005412147797839        -0.027059041556914
   1         0.028953926763775        -0.016182183393306         0.020542746075441
   1        -0.019778240203785        -0.024647429421588        -0.028245014352238
   6         0.018957391940201         0.019560424507094         0.019667058781569
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4830000000E+03, Etot,Ep,Ek (eV) =   -0.2193446178E+03  -0.2196874463E+03   0.3428285277E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4830000000E+03   0.53045E+03   0.30000E+03   0.43512E+03   0.10000E+03   0.21034E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.914545181115245         0.823312516463094         0.711800349806659     1  1  1
   1         0.784198224569100         0.896051943671851         0.815086335858556     1  1  1
   1         0.949222137984056         0.886660008236337         0.869321031093611     1  1  1
   1         0.850957036552737         0.740691206961684         0.854538647995438     1  1  1
   6         0.874213632398989         0.836205375286883         0.811019391642098     1  1  1
 Force (eV/Angstrom)
   1         0.125856679359107         0.014954666421375         0.577771011542826
   1         0.337739203083607        -0.287405058491624         0.349670816424131
   1        -0.472048385101691        -0.200108229083545        -0.500026065856933
   1        -0.021322638764260         0.636881248225665        -0.263837363640373
   6         0.033134082124682        -0.167244546887075        -0.168667506225583
 Velocity (bohr/fs)
   1        -0.031138071786937         0.035962849274383         0.022842912867039
   1         0.015550329364767         0.009431394273955        -0.035176234261680
   1         0.037822904470952        -0.012711868567274         0.029168604102239
   1        -0.020919853161122        -0.042944226694294        -0.020940344996374
   6         0.019179536523392         0.020440891010329         0.019560450000062
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4840000000E+03, Etot,Ep,Ek (eV) =   -0.2193448137E+03  -0.2197017624E+03   0.3569486794E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4840000000E+03   0.55230E+03   0.30000E+03   0.43630E+03   0.10000E+03   0.21089E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.912837190578718         0.825208431218218         0.712732624720460     1  1  1
   1         0.784859471296437         0.896688583013221         0.813057537996446     1  1  1
   1         0.951449561246223         0.886083096494218         0.871103878561360     1  1  1
   1         0.849860210567971         0.738113886340787         0.853556804661135     1  1  1
   6         0.875227238919106         0.837293778100659         0.812061260677815     1  1  1
 Force (eV/Angstrom)
   1        -0.158816162213284         0.079263559203082         0.871498061843724
   1         0.310268761880497        -0.329248422016153         0.123876193033086
   1        -0.270585255428459        -0.121403976103560        -0.395785372851718
   1        -0.228463572415971        -0.245158188557148         0.030540337599171
   6         0.346969531680619         0.617268042000216        -0.637544265023024
 Velocity (bohr/fs)
   1        -0.030839979992794         0.035110721829251         0.009735449373343
   1         0.009689622819402         0.015008524934122        -0.039459082942432
   1         0.044539423515751        -0.009804051399534         0.037270492113049
   1        -0.018660739443458        -0.046487044103794        -0.018830362586498
   6         0.018891031742432         0.020099315910359         0.020172377753506
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4850000000E+03, Etot,Ep,Ek (eV) =   -0.2193437572E+03  -0.2196851521E+03   0.3413948654E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4850000000E+03   0.52823E+03   0.30000E+03   0.43722E+03   0.10000E+03   0.21142E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.911281218197304         0.827028475231537         0.712830705395461     1  1  1
   1         0.785223730084303         0.897640377544033         0.810910166369142     1  1  1
   1         0.953935987564239         0.885622392121762         0.873265570104948     1  1  1
   1         0.848982068943192         0.735771230095456         0.852545728245553     1  1  1
   6         0.876212973095817         0.838332595272846         0.813154344160534     1  1  1
 Force (eV/Angstrom)
   1        -0.339495589908634         0.106841389462213         0.850020466027420
   1         0.156097329978261        -0.278159077796950        -0.113892464053734
   1         0.037826661315249         0.007201646941630        -0.179499202266807
   1        -0.397336739044528        -0.950215697043234         0.216009944954774
   6         0.538874409838781         1.117340644837495        -0.778190458167081
 Velocity (bohr/fs)
   1        -0.026333154297442         0.033427553489140        -0.005834289657287
   1         0.005471719715011         0.020502033196872        -0.039549377674812
   1         0.046644536245476        -0.008771183943882         0.042473474571808
   1        -0.013000883114885        -0.035675856689016        -0.021060209953892
   6         0.018218661885817         0.018782719905817         0.021246943270321
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4860000000E+03, Etot,Ep,Ek (eV) =   -0.2193427183E+03  -0.2196529236E+03   0.3102053646E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4860000000E+03   0.47997E+03   0.30000E+03   0.43764E+03   0.10000E+03   0.21190E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.910050209550865         0.828746251121199         0.712115150095043     1  1  1
   1         0.785438573171709         0.898858424761257         0.808871812124108     1  1  1
   1         0.956386206362899         0.885154794363479         0.875599077521635     1  1  1
   1         0.848484256355374         0.734338116274596         0.851327888029230     1  1  1
   6         0.877155419054882         0.839281655566371         0.814309940312826     1  1  1
 Force (eV/Angstrom)
   1        -0.412034919783559         0.094190898508163         0.501382564363836
   1        -0.073209104621861        -0.170504149618314        -0.347197487206748
   1         0.350784495322901         0.123447169405250         0.067214525342770
   1        -0.490472059912842        -1.357629676977826         0.271279469104335
   6         0.619344715419048         1.311962701725180        -0.492254343667750
 Velocity (bohr/fs)
   1        -0.019536170285928         0.031609379470240        -0.018056634155905
   1         0.004722062934315         0.024559828248392        -0.035379192983481
   1         0.043129863475309        -0.009952796538953         0.043488998418076
   1        -0.004971372490938        -0.014803266812803        -0.025467347539958
   6         0.017339554866308         0.016938839436305         0.022211231390622
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4870000000E+03, Etot,Ep,Ek (eV) =   -0.2193422529E+03  -0.2196200927E+03   0.2778398145E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4870000000E+03   0.42989E+03   0.30000E+03   0.43757E+03   0.10000E+03   0.21233E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.909213598977488         0.830373867883351         0.710919673536118     1  1  1
   1         0.785723491702741         0.900239677825437         0.807165793837391     1  1  1
   1         0.958500655734327         0.884569033499592         0.877868247480490     1  1  1
   1         0.848455921537600         0.734204519807296         0.849850380258681     1  1  1
   6         0.878048112551499         0.840125324833825         0.815505079655101     1  1  1
 Force (eV/Angstrom)
   1        -0.421749783976226         0.058891952728866        -0.031971174691469
   1        -0.309232425316774        -0.048340722385340        -0.557286102572571
   1         0.587943013855849         0.188396400265065         0.275370238591067
   1        -0.498133998998923        -1.447503836577290         0.214437130333331
   6         0.635781540405789         1.253738104615366         0.099706390852526
 Velocity (bohr/fs)
   1        -0.011995263792564         0.030224869222318        -0.022302079509457
   1         0.008180936434203         0.026539102644876        -0.027198872398859
   1         0.034639834409597        -0.012773168739159         0.040390597045123
   1         0.003969767608431         0.010566891012995        -0.029860260293236
   6         0.016386893769801         0.014991431092215         0.022509181625847
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4880000000E+03, Etot,Ep,Ek (eV) =   -0.2193420073E+03  -0.2195959035E+03   0.2538961315E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4880000000E+03   0.39285E+03   0.30000E+03   0.43712E+03   0.10000E+03   0.21273E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.908780685503865         0.831945113518786         0.709754799649652     1  1  1
   1         0.786304406196293         0.901667202423518         0.805993207438228     1  1  1
   1         0.960052328553087         0.883802940402517         0.879873834217962     1  1  1
   1         0.848904398465382         0.735456467856938         0.848167614178859     1  1  1
   6         0.878889733202211         0.840868280304237         0.816692209502272     1  1  1
 Force (eV/Angstrom)
   1        -0.419832829225372         0.020354725224982        -0.539857350801321
   1        -0.478142444818665         0.041962420147833        -0.723766877167646
   1         0.693572720639696         0.181908894787164         0.394219880717216
   1        -0.412861728671853        -1.212139099439731         0.066067446247499
   6         0.613233287573278         0.973805574577386         0.808385940140252
 Velocity (bohr/fs)
   1        -0.004383831531960         0.029508147284791        -0.017130354216902
   1         0.015302103618181         0.026596789216173        -0.015612787058476
   1         0.023049563827720        -0.016122279836298         0.034334697415620
   1         0.012208985199306         0.034621204549575        -0.032397196715094
   6         0.015438871345718         0.013300689468342         0.021819924882345
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4890000000E+03, Etot,Ep,Ek (eV) =   -0.2193425755E+03  -0.2195829658E+03   0.2403902828E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4890000000E+03   0.37195E+03   0.30000E+03   0.43647E+03   0.10000E+03   0.21310E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.908749634229062         0.833496875697792         0.709106674923660     1  1  1
   1         0.787342996604751         0.903054560771476         0.805513407616113     1  1  1
   1         0.960940116513029         0.882862724884910         0.881502075362009     1  1  1
   1         0.849748064884176         0.737868670298012         0.846421608620437     1  1  1
   6         0.879682092326423         0.841533009184394         0.817814401052355     1  1  1
 Force (eV/Angstrom)
   1        -0.430200980311104        -0.009166305098842        -0.890844953496447
   1        -0.540899920591523         0.077492374430518        -0.833933257209666
   1         0.653147904814959         0.108743578597689         0.403584560082853
   1        -0.231357466365205        -0.655575225718988        -0.151990177605220
   6         0.548513192465490         0.485383382843033         1.480370892688798
 Velocity (bohr/fs)
   1         0.003304034946051         0.029406957097924        -0.004190812093017
   1         0.024518515427709         0.025516417470280        -0.001524652549564
   1         0.010869567884589        -0.018750995755380         0.027119203222772
   1         0.018035425393158         0.051513166010165        -0.031620095288429
   6         0.014557087006969         0.012193141486028         0.020082721486365
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4900000000E+03, Etot,Ep,Ek (eV) =   -0.2193431261E+03  -0.2195733406E+03   0.2302144890E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4900000000E+03   0.35620E+03   0.30000E+03   0.43566E+03   0.10000E+03   0.21345E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.909130369503207         0.835057411825060         0.709311263198887     1  1  1
   1         0.788899334117054         0.904367743748161         0.805831845161544     1  1  1
   1         0.961202714075958         0.881818420476294         0.882744007081365     1  1  1
   1         0.850813185685941         0.740908386557346         0.844821087413689     1  1  1
   6         0.880430388941777         0.842158746824413         0.818817673210035     1  1  1
 Force (eV/Angstrom)
   1        -0.459607538779419        -0.026132458587729        -1.022865534385470
   1        -0.474887182974699         0.044121425788997        -0.881724050328267
   1         0.472662570653308        -0.017130040735584         0.299774877622390
   1         0.037276483183918         0.176172938961149        -0.409888766142189
   6         0.425845522115652        -0.172246751240950         2.021279780864414
 Velocity (bohr/fs)
   1         0.011351631416942         0.029726205790172         0.013117147359123
   1         0.033705486033691         0.024416519269195         0.013992076496270
   1         0.000687525102472        -0.019579565911955         0.020757887493371
   1         0.019790730497355         0.055848970925804        -0.026538355894215
   6         0.013817533008225         0.011955465725972         0.017424912078926
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4910000000E+03, Etot,Ep,Ek (eV) =   -0.2193422803E+03  -0.2195618068E+03   0.2195264806E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4910000000E+03   0.33967E+03   0.30000E+03   0.43470E+03   0.10000E+03   0.21379E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.909951039159016         0.836642961830561         0.710494934013950     1  1  1
   1         0.790910231621468         0.905638693883704         0.806994265218468     1  1  1
   1         0.961012881036228         0.880790512869826         0.883698995562638     1  1  1
   1         0.851842625596519         0.743779470828673         0.843612909990864     1  1  1
   6         0.881144477041550         0.842798321185420         0.819658574326374     1  1  1
 Force (eV/Angstrom)
   1        -0.503500081500994        -0.031472077786661        -0.927529047043316
   1        -0.288937986528847        -0.053484879593013        -0.867576641514997
   1         0.191041388698676        -0.167012997167799         0.105577156853815
   1         0.326416332794061         1.049928438249028        -0.639739498977241
   6         0.277086160541300        -0.800436198637444         2.333588187650664
 Velocity (bohr/fs)
   1         0.020062158816680         0.030247192107664         0.030756884688673
   1         0.040613665272925         0.024501204115622         0.029813082670267
   1        -0.005315138983569        -0.017914141463687         0.017091807059062
   1         0.016501423911096         0.044759878267669        -0.017045319425248
   6         0.013283996509835         0.012693747792247         0.014119496966478
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4920000000E+03, Etot,Ep,Ek (eV) =   -0.2193409471E+03  -0.2195633193E+03   0.2223721446E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4920000000E+03   0.34407E+03   0.30000E+03   0.43380E+03   0.10000E+03   0.21414E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.911253656951733         0.838258636775087         0.712566431688578     1  1  1
   1         0.793197699337896         0.906960839518553         0.808987125947329     1  1  1
   1         0.960640183991628         0.879922469394034         0.884552926038330     1  1  1
   1         0.852559621181413         0.745645568063669         0.843017088496003     1  1  1
   6         0.881836306585702         0.843502195234343         0.820312016414192     1  1  1
 Force (eV/Angstrom)
   1        -0.560121267640241        -0.025758299734708        -0.611800999872684
   1        -0.014149225211996        -0.196581217922149        -0.798722113756915
   1        -0.121917042057278        -0.300705513666599        -0.131805315528987
   1         0.513897332719430         1.562219882501062        -0.751033006842235
   6         0.188262725397985        -1.043282866064168         2.294945390705239
 Velocity (bohr/fs)
   1         0.029681751383026         0.030764794461752         0.044678876653597
   1         0.043354843316569         0.026762849178213         0.044883403637843
   1        -0.005940312643013        -0.013684006826396         0.017329019484728
   1         0.008901468253287         0.021135115010737        -0.004466909947795
   6         0.012930789190746         0.014093160335551         0.010606365236888
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4930000000E+03, Etot,Ep,Ek (eV) =   -0.2193419828E+03  -0.2195954678E+03   0.2534849977E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4930000000E+03   0.39221E+03   0.30000E+03   0.43338E+03   0.10000E+03   0.21453E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.913092420439950         0.839898967454582         0.715223542678634     1  1  1
   1         0.795498710632528         0.908471151859246         0.811744520086958     1  1  1
   1         0.960384185421240         0.879342259957190         0.885533020001553     1  1  1
   1         0.852784716424747         0.746016315070387         0.843140152601566     1  1  1
   6         0.882513012832694         0.844289877040598         0.820781103680655     1  1  1
 Force (eV/Angstrom)
   1        -0.621607748176501        -0.013246164624915        -0.120169576396022
   1         0.275834743928178        -0.339619934646988        -0.688147058076999
   1        -0.365499950232692        -0.369803847099042        -0.332858742438086
   1         0.495452728484414         1.395415903227350        -0.682858309085807
   6         0.223567113782534        -0.679125029899150         1.824123342448893
 Velocity (bohr/fs)
   1         0.040369532015827         0.031117558211475         0.051298956929293
   1         0.040988110011906         0.031612353774454         0.058330929530446
   1        -0.001532021215308        -0.007619793403363         0.021531529072823
   1        -0.000227284524604        -0.005614302196169         0.008501474200178
   6         0.012618203692396         0.015400495742795         0.007479925551870
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4940000000E+03, Etot,Ep,Ek (eV) =   -0.2193439483E+03  -0.2196431388E+03   0.2991904992E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4940000000E+03   0.46293E+03   0.30000E+03   0.43368E+03   0.10000E+03   0.21499E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.915526184221371         0.841551977306529         0.717995679476202     1  1  1
   1         0.797535694083243         0.910306546957168         0.815160605664271     1  1  1
   1         0.960478041848947         0.879116025190219         0.886831724937573     1  1  1
   1         0.852535566423261         0.745051375908464         0.843916845776770     1  1  1
   6         0.883171759752423         0.845132113510364         0.821103657642103     1  1  1
 Force (eV/Angstrom)
   1        -0.665046873100356        -0.001342692118418         0.429993094566902
   1         0.473882819956044        -0.410703225207503        -0.548298625923875
   1        -0.446059747046266        -0.339108391909607        -0.413957285197909
   1         0.296296587352797         0.670529436069555        -0.469210910815982
   6         0.348686908801970         0.072438321944539         1.000634194193364
 Velocity (bohr/fs)
   1         0.052006279661296         0.031249502589982         0.048496854456752
   1         0.034207522625030         0.038398418285777         0.069513578054856
   1         0.005807878117658        -0.001208257089180         0.028285874417315
   1        -0.007388015022526        -0.024299102425520         0.018921006031342
   6         0.012183853648242         0.015860980751180         0.005335888966118
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4950000000E+03, Etot,Ep,Ek (eV) =   -0.2193442864E+03  -0.2196771364E+03   0.3328499822E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4950000000E+03   0.51501E+03   0.30000E+03   0.43449E+03   0.10000E+03   0.21551E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.918596528041648         0.843206272377661         0.720356228712173     1  1  1
   1         0.799119078913857         0.912535065435767         0.819101520354710     1  1  1
   1         0.960998864769683         0.879214383533945         0.888526668026656     1  1  1
   1         0.852002802588346         0.743444608821723         0.845142665640513     1  1  1
   6         0.883802496370452         0.845968530951078         0.821345829848562     1  1  1
 Force (eV/Angstrom)
   1        -0.640443695229912         0.000039110304146         0.836235653024906
   1         0.486808433379871        -0.344503235661261        -0.381794329270324
   1        -0.340027719663839        -0.212252582499241        -0.339726819483471
   1         0.035549941044569        -0.200086711158755        -0.202383597286941
   6         0.465509037740026         0.750579610081333         0.084467576613350
 Velocity (bohr/fs)
   1         0.063813383172977         0.031261292430361         0.037044842274539
   1         0.025518849304769         0.045228648294694         0.077925514581911
   1         0.012917401781665         0.003778355801844         0.035102335949062
   1        -0.010389297763152        -0.028553875369949         0.024995033732048
   6         0.011565865776819         0.015236296850312         0.004512279199370
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4960000000E+03, Etot,Ep,Ek (eV) =   -0.2193438925E+03  -0.2196890990E+03   0.3452065378E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4960000000E+03   0.53413E+03   0.30000E+03   0.43549E+03   0.10000E+03   0.21604E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.922279901843549         0.844860530012576         0.721916336737112     1  1  1
   1         0.800236492782165         0.915093340946560         0.823407886953567     1  1  1
   1         0.961845160777732         0.879515909147047         0.890546796182679     1  1  1
   1         0.851436010501036         0.742029363884046         0.846562206222955     1  1  1
   6         0.884395838270575         0.846744653724002         0.821581216706201     1  1  1
 Force (eV/Angstrom)
   1        -0.486729822240952        -0.014620345726298         0.905991945054912
   1         0.308556910903988        -0.137063318290966        -0.181478731514936
   1        -0.113705808611770        -0.033843350343379        -0.149723704340035
   1        -0.185889327539116        -0.888298744936111         0.041423949778696
   6         0.482370056604502         1.067761067678218        -0.617992575498383
 Velocity (bohr/fs)
   1         0.074007753564657         0.031393167880199         0.021287806497753
   1         0.018325414761941         0.049584027252008         0.083019862634184
   1         0.017021053592740         0.006004093944551         0.039529019020409
   1        -0.009029599929031        -0.018710311538495         0.026450783214608
   6         0.010846410237438         0.013856146912519         0.004917233289123
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4970000000E+03, Etot,Ep,Ek (eV) =   -0.2193437076E+03  -0.2196839888E+03   0.3402811877E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4970000000E+03   0.52651E+03   0.30000E+03   0.43640E+03   0.10000E+03   0.21657E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.926429171361508         0.846528782180249         0.722609233124925     1  1  1
   1         0.801058557287476         0.917782812882768         0.827887964222503     1  1  1
   1         0.962800295502257         0.879849829471181         0.892710239231804     1  1  1
   1         0.851047150887564         0.741464394727581         0.847942095976822     1  1  1
   6         0.884950430993498         0.847435002385838         0.821866247407792     1  1  1
 Force (eV/Angstrom)
   1        -0.183600936589128        -0.037720599649244         0.605369801720321
   1         0.020935568892343         0.148747269487962         0.049603774591151
   1         0.133176024875807         0.143061439434014         0.078633176423721
   1        -0.324862233546812        -1.273448263409830         0.226135447868469
   6         0.358844889887149         1.016936619887860        -0.962828753278130
 Velocity (bohr/fs)
   1         0.080070351678019         0.031866549285581         0.007618765126896
   1         0.015345422481911         0.049478355388454         0.084212564676443
   1         0.016844961275874         0.005016304898407         0.040171975195023
   1        -0.004410266249580         0.000840937097680         0.024030925438397
   6         0.010207914508738         0.012273827703031         0.006117102205470
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4980000000E+03, Etot,Ep,Ek (eV) =   -0.2193432715E+03  -0.2196662035E+03   0.3229320232E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4980000000E+03   0.49966E+03   0.30000E+03   0.43703E+03   0.10000E+03   0.21707E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.930754182915217         0.848233140345501         0.722722672112832     1  1  1
   1         0.801860582355271         0.920329904565161         0.832320560969337     1  1  1
   1         0.963627954702095         0.880046811993849         0.894798414938840     1  1  1
   1         0.850969248022583         0.742118364833586         0.849105529841617     1  1  1
   6         0.885476197415874         0.848043659705629         0.822228622922696     1  1  1
 Force (eV/Angstrom)
   1         0.210095213926428        -0.056621069589977         0.098538011717858
   1        -0.260870371025096         0.417720796453428         0.290769576750730
   1         0.317167179775711         0.277068185654553         0.271712441820218
   1        -0.367112368447129        -1.333192003663706         0.337935098319222
   6         0.102284152369208         0.695589821641097        -1.005789254089396
 Velocity (bohr/fs)
   1         0.079830732424860         0.032719793178102         0.001252489783693
   1         0.017515438193675         0.044355111105513         0.081134163737054
   1         0.012771972192618         0.001216573140797         0.037003383188448
   1         0.001848082873269         0.024415884475827         0.018929364777376
   6         0.009857910119149         0.010973992479272         0.007611315063181
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.4990000000E+03, Etot,Ep,Ek (eV) =   -0.2193427749E+03  -0.2196423464E+03   0.2995715119E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.4990000000E+03   0.46352E+03   0.30000E+03   0.43730E+03   0.10000E+03   0.21753E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.934878092223574         0.849991695957786         0.722741790934951     1  1  1
   1         0.802912311432874         0.922477155677523         0.836474834313786     1  1  1
   1         0.964152022826186         0.879978586027425         0.896626508652008     1  1  1
   1         0.851242743555556         0.744048460656173         0.849945493667351     1  1  1
   6         0.885993747269475         0.848596439731857         0.822671794302725     1  1  1
 Force (eV/Angstrom)
   1         0.596177128362317        -0.060628139307941        -0.390752604789724
   1        -0.447508154991274         0.596497050702094         0.515844905272587
   1         0.393550137344685         0.349913109032020         0.382034935598962
   1        -0.306437419969521        -1.072385697347098         0.370464728450283
   6        -0.235026816085658         0.190521445273137        -0.883283291351199
 Velocity (bohr/fs)
   1         0.072538652930035         0.033780217190120         0.003895333808553
   1         0.023922147506654         0.035182333151187         0.073838989865785
   1         0.006344110410731        -0.004453964223345         0.031090768311766
   1         0.007939794498790         0.046172383994283         0.012522462816359
   6         0.009958663944497         0.010301419718366         0.009045151630753
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196196909E+03   0.2804016206E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5000000000E+03   0.43386E+03   0.30000E+03   0.43726E+03   0.10000E+03   0.21797E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.938431343319872         0.851808284567200         0.723134936488720     1  1  1
   1         0.804392393413432         0.924053442349523         0.840135343108510     1  1  1
   1         0.964299386432361         0.879575424721022         0.898088920149402     1  1  1
   1         0.851809559683816         0.747005039508001         0.850430850230393     1  1  1
   6         0.886530177017504         0.849133915016130         0.823185920544706     1  1  1
 Force (eV/Angstrom)
   1         0.890679029703229        -0.050784038348911        -0.716118409438668
   1        -0.497801333483688         0.643838695341341         0.692450777177875
   1         0.350680735258709         0.359349777650434         0.387967701405145
   1        -0.139572635498304        -0.505102424126966         0.320607033165889
   6        -0.605988759700901        -0.441975417679176        -0.691883640615265
 Velocity (bohr/fs)
   1         0.059483638245385         0.035018857586352         0.013998427429326
   1         0.032687332551098         0.024123637675647         0.063328693318425
   1        -0.000389423196455        -0.010940844927098         0.024286931588888
   1         0.012053104025653         0.060840831253270         0.006313930020430
   6         0.010667377440507         0.010561950974048         0.010308731998428
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5010000000E+03, Etot,Ep,Ek (eV) =   -0.2193391758E+03  -0.2195979710E+03   0.2587951294E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5010000000E+03   0.40043E+03   0.30000E+03   0.43689E+03   0.10000E+03   0.21837E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941152804806757         0.853685707837815         0.724218434114932     1  1  1
   1         0.806360379219565         0.925021870448517         0.843155147767419     1  1  1
   1         0.964110943990004         0.878824476101406         0.899188448703808     1  1  1
   1         0.852514181647224         0.750466338591974         0.850611527173659     1  1  1
   6         0.887119010105272         0.849710581513273         0.823759224935673     1  1  1
 Force (eV/Angstrom)
   1         1.040952064077312        -0.034695909076687        -0.815682868009683
   1        -0.400247160360590         0.545051221870776         0.798933096969448
   1         0.193344218681380         0.313529769622826         0.282056097467172
   1         0.120070782895020         0.306128772634586         0.202637272235021
   6        -0.968120094730129        -1.126337225959756        -0.476292886571256
 Velocity (bohr/fs)
   1         0.042013601445488         0.035791954391424         0.027852327779820
   1         0.040809452911485         0.013371092496810         0.049840335604565
   1        -0.005309687731436        -0.017026494765005         0.018227109679417
   1         0.012229482467552         0.062640386574664         0.001581609599557
   6         0.011862151480430         0.011752325596380         0.011195396846797
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5020000000E+03, Etot,Ep,Ek (eV) =   -0.2193384251E+03  -0.2195773625E+03   0.2389373533E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5020000000E+03   0.36970E+03   0.30000E+03   0.43622E+03   0.10000E+03   0.21874E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.942877871404497         0.855596341885056         0.726082699913758     1  1  1
   1         0.808711479905566         0.925468577835737         0.845410217063327     1  1  1
   1         0.963737433283711         0.877773418119575         0.900017994361147     1  1  1
   1         0.853103872367839         0.753634612516576         0.850598240581645     1  1  1
   6         0.887785613064096         0.850377727591726         0.824370790319852     1  1  1
 Force (eV/Angstrom)
   1         1.038858199627038        -0.014998822105306        -0.671055066145274
   1        -0.164481003955383         0.311015395979540         0.830952830033312
   1        -0.048032772460310         0.227236329915913         0.084349616797106
   1         0.399594116135873         1.118765748355138         0.069397431108299
   6        -1.231516621535516        -1.635978936811327        -0.317788169544642
 Velocity (bohr/fs)
   1         0.023203404218539         0.036241402935354         0.041298666734043
   1         0.045916961195186         0.005628664159866         0.035099339139943
   1        -0.006623911923158        -0.021917285604672         0.014913267128166
   1         0.007529534874600         0.049753371141017        -0.000878723687455
   6         0.013531711268788         0.013848968171033         0.011798117191563
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5030000000E+03, Etot,Ep,Ek (eV) =   -0.2193378079E+03  -0.2195683639E+03   0.2305560076E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5030000000E+03   0.35673E+03   0.30000E+03   0.43543E+03   0.10000E+03   0.21909E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.943608547351240         0.857521332741035         0.728589296768275     1  1  1
   1         0.811220021109107         0.925617582608500         0.846869901843906     1  1  1
   1         0.963409899342960         0.876504850489058         0.900766800923980     1  1  1
   1         0.853311073299741         0.755732008624340         0.850518527063683     1  1  1
   6         0.888551144750234         0.851176293182755         0.825007883884990     1  1  1
 Force (eV/Angstrom)
   1         0.855613978556062        -0.006755278746388        -0.280903012429070
   1         0.171146047322814        -0.026127765703867         0.775284082648132
   1        -0.319462475160035         0.128228823329787        -0.163101623734532
   1         0.566120697830333         1.567787608505189         0.021167062602652
   6        -1.279318492344863        -1.665222920583099        -0.354372148558505
 Velocity (bohr/fs)
   1         0.006069439676446         0.036438151136215         0.049908355570696
   1         0.045856681282900         0.003052086571746         0.020572228831847
   1        -0.003300215426251        -0.025132179653685         0.015625515167500
   1        -0.001204572477739         0.025455674670735        -0.001697806090399
   6         0.015437475666305         0.016354633690071         0.012308297727347
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5040000000E+03, Etot,Ep,Ek (eV) =   -0.2193390471E+03  -0.2195790528E+03   0.2400057709E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5040000000E+03   0.37135E+03   0.30000E+03   0.43478E+03   0.10000E+03   0.21946E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.943520233236159         0.859452789721103         0.731364772791764     1  1  1
   1         0.813564742043939         0.925791596767489         0.847587487997427     1  1  1
   1         0.963388153524936         0.875113542774136         0.901671727667472     1  1  1
   1         0.852976385907075         0.756328725100172         0.850418552523410     1  1  1
   6         0.889419445126672         0.852108627479254         0.825673444451743     1  1  1
 Force (eV/Angstrom)
   1         0.518832750068277        -0.011472665765366         0.305304198902369
   1         0.521018366432384        -0.374735425031766         0.655935060967893
   1        -0.529699312638737         0.048604232153002        -0.372321550156773
   1         0.508700485036880         1.376698430893154         0.119407886172511
   6        -1.025548747854957        -1.034974376985428        -0.710458726719466
 Velocity (bohr/fs)
   1        -0.006361316385556         0.036603008112494         0.049687666627024
   1         0.039596615466597         0.006677569054619         0.007628012315456
   1         0.004379764322302        -0.026731491238940         0.020467983577496
   1        -0.010925458457706        -0.001174813744314        -0.002969192503753
   6         0.017186907121637         0.018404127042912         0.013116521557045
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5050000000E+03, Etot,Ep,Ek (eV) =   -0.2193395689E+03  -0.2195954808E+03   0.2559119575E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5050000000E+03   0.39596E+03   0.30000E+03   0.43440E+03   0.10000E+03   0.21986E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.942935294619021         0.861395228288055         0.733848012934353     1  1  1
   1         0.815410746414024         0.926324306081777         0.847677215899916     1  1  1
   1         0.963873433636454         0.873675711294884         0.902933039015496     1  1  1
   1         0.852154772573352         0.755607671692286         0.850204281262268     1  1  1
   6         0.890370128664368         0.853124102105432         0.826396076743241     1  1  1
 Force (eV/Angstrom)
   1         0.106189371107381        -0.025883344552487         0.954923368836032
   1         0.773820224678114        -0.625825362831344         0.506586448122999
   1        -0.607437857347836         0.001224330446857        -0.462266286736094
   1         0.266590581539722         0.697962098914122         0.304805940281461
   6        -0.537937340975820        -0.049078984353498        -1.300462454745698
 Velocity (bohr/fs)
   1        -0.012014134614071         0.036940862932211         0.038289930249968
   1         0.027885850450719         0.015726829982746        -0.002886051995210
   1         0.014664247871030        -0.027182150179516         0.028016153758754
   1        -0.017937337437773        -0.019938435804307        -0.006805862550657
   6         0.018373618310929         0.019226941049944         0.014642843207027
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5060000000E+03, Etot,Ep,Ek (eV) =   -0.2193388415E+03  -0.2196099695E+03   0.2711279448E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5060000000E+03   0.41951E+03   0.30000E+03   0.43425E+03   0.10000E+03   0.22028E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.942248711987422         0.863362442282345         0.735417204489049     1  1  1
   1         0.816516053355674         0.927456052772079         0.847282041408492     1  1  1
   1         0.964940150681930         0.872236707891735         0.904636829687423     1  1  1
   1         0.851077979868641         0.754218531931363         0.849698251051258     1  1  1
   6         0.891364025144210         0.854143519286160         0.827223176236657     1  1  1
 Force (eV/Angstrom)
   1        -0.220689333707562        -0.027672253682254         1.389808155630441
   1         0.807888475677973        -0.660028692533149         0.369179367961251
   1        -0.511796589497054        -0.014793385755267        -0.378936126870835
   1        -0.031491459643134        -0.102436502386020         0.472545387597329
   6        -0.043930700037776         0.802841357644282        -1.847917116104122
 Velocity (bohr/fs)
   1        -0.010978575305333         0.037425229887689         0.017083735055555
   1         0.013580577932116         0.027356337158751        -0.010806643605247
   1         0.024786815807035        -0.027059429077986         0.035624147422344
   1        -0.020063618343263        -0.025324481887394        -0.013836374923448
   6         0.018815265550322         0.018654823236526         0.017032514142735
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5070000000E+03, Etot,Ep,Ek (eV) =   -0.2193390045E+03  -0.2196326704E+03   0.2936659871E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5070000000E+03   0.45438E+03   0.30000E+03   0.43445E+03   0.10000E+03   0.22073E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941773372247579         0.865356144040185         0.735656077587258     1  1  1
   1         0.816848052883905         0.929219576120139         0.846533489995970     1  1  1
   1         0.966496757246486         0.870811864654522         0.906703336408587     1  1  1
   1         0.850031330655185         0.752927443954919         0.848739902404713     1  1  1
   6         0.892361450612755         0.855098443570601         0.828198720408190     1  1  1
 Force (eV/Angstrom)
   1        -0.311648716528822         0.007993974277072         1.339596710615439
   1         0.594213949472871        -0.456421089032770         0.258380969500667
   1        -0.281713438764267        -0.022743601532896        -0.150892143500523
   1        -0.276832364196246        -0.744005545410099         0.555698404827275
   6         0.279720753933034         1.211067744001724        -1.996785805489770
 Velocity (bohr/fs)
   1        -0.006164009336935         0.037603203966940        -0.007601518566973
   1         0.000899698522234         0.037453720055513        -0.016482417941721
   1         0.031963470520995        -0.026719937468334         0.040416014467152
   1        -0.017275079389784        -0.017669099981609        -0.023136006178486
   6         0.018636297091773         0.017126233706877         0.019950705746197
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5080000000E+03, Etot,Ep,Ek (eV) =   -0.2193404774E+03  -0.2196611008E+03   0.3206234521E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5080000000E+03   0.49609E+03   0.30000E+03   0.43507E+03   0.10000E+03   0.22123E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941596341333929         0.867342193999841         0.734612694410624     1  1  1
   1         0.816611273346562         0.931419983793717         0.845537617418193     1  1  1
   1         0.968323018716656         0.869408791495981         0.908914276447848     1  1  1
   1         0.849249664203524         0.752348514922700         0.847249641608143     1  1  1
   6         0.893336405886658         0.855956081802617         0.829334668000191     1  1  1
 Force (eV/Angstrom)
   1        -0.172480174199165         0.087800664817519         0.791217699413911
   1         0.215206279131964        -0.100854443659556         0.159633913859934
   1        -0.001393340957807        -0.042587415395459         0.135934313900467
   1        -0.422584442147663        -1.116193650669733         0.543128316208887
   6         0.387917700614766         1.165453540477038        -1.623303900661070
 Velocity (bohr/fs)
   1        -0.001785456121395         0.036736819140353        -0.026873006935959
   1        -0.006420851051563         0.042493825329840        -0.020263023575337
   1         0.034523941760027        -0.026129071399969         0.040551295905933
   1        -0.010949421563796        -0.000845106769194        -0.033074002784060
   6         0.018129548723448         0.015322415674836         0.022698412291984
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5090000000E+03, Etot,Ep,Ek (eV) =   -0.2193408240E+03  -0.2196749672E+03   0.3341432206E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5090000000E+03   0.51701E+03   0.30000E+03   0.43588E+03   0.10000E+03   0.22175E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941584407709561         0.869244201536501         0.732811961016720     1  1  1
   1         0.816168499273986         0.933716928911888         0.844388943936903     1  1  1
   1         0.970150613886867         0.868046482830355         0.910995100739898     1  1  1
   1         0.848872493782869         0.752838001706351         0.845239500696921     1  1  1
   6         0.894280199417591         0.856720098208108         0.830601016908852     1  1  1
 Force (eV/Angstrom)
   1         0.050159579852019         0.185582521040036         0.008305993644263
   1        -0.197696854122062         0.276297676693176         0.050611973149395
   1         0.249958293136373        -0.080818009128016         0.393675496579319
   1        -0.458872614846688        -1.205357667851159         0.451927812579929
   6         0.364905941156911         0.817599496634206        -0.898337249008108
 Velocity (bohr/fs)
   1        -0.000679165540594         0.034264289922542        -0.034104050371266
   1        -0.006579209601626         0.040907083561570        -0.022164527125837
   1         0.032275873339662        -0.025012969409960         0.035761404653685
   1        -0.002977357295002         0.020151442260275        -0.042073478534826
   6         0.017558143422413         0.013817246396446         0.024612378645166
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5100000000E+03, Etot,Ep,Ek (eV) =   -0.2193402535E+03  -0.2196682594E+03   0.3280059046E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5100000000E+03   0.50751E+03   0.30000E+03   0.43660E+03   0.10000E+03   0.22225E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941524461548658         0.870968570273201         0.731003277161021     1  1  1
   1         0.815914959789481         0.935749403068868         0.843191824890139     1  1  1
   1         0.971738950041820         0.866761532819393         0.912699100520704     1  1  1
   1         0.848934554277816         0.754481251723954         0.842796776405295     1  1  1
   6         0.895194679758821         0.857418436184059         0.831939529976072     1  1  1
 Force (eV/Angstrom)
   1         0.206827418312560         0.264021889707314        -0.691644770230119
   1        -0.519980759411364         0.554527173414311        -0.080279432939054
   1         0.404484131596004        -0.132972245622504         0.545073020766535
   1        -0.378045485119862        -1.008035067444437         0.306189390277614
   6         0.292245715262591         0.317097156740605        -0.081284887174714
 Velocity (bohr/fs)
   1        -0.003003404537102         0.030197982631029        -0.027923805286069
   1        -0.000088397583089         0.033392946544217        -0.021896209010668
   1         0.026356972323675        -0.023079409927522         0.027271185586139
   1         0.004591888226047         0.040169784614952        -0.048930033844585
   6         0.017059354703213         0.012955993312948         0.025355927665902
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5110000000E+03, Etot,Ep,Ek (eV) =   -0.2193395514E+03  -0.2196522395E+03   0.3126881730E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5110000000E+03   0.48381E+03   0.30000E+03   0.43707E+03   0.10000E+03   0.22274E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.941266541062469         0.872440218379811         0.729856632738205     1  1  1
   1         0.816159143676696         0.937251086173552         0.842071548975200     1  1  1
   1         0.972940115706056         0.865603863276484         0.913881358723925     1  1  1
   1         0.849358478303503         0.757089388621502         0.840060968931348     1  1  1
   6         0.896085683765126         0.858091301488669         0.833284572724091     1  1  1
 Force (eV/Angstrom)
   1         0.244611603491037         0.300366749780090        -1.155118511776461
   1        -0.698061168471370         0.685137146552163        -0.225139291559988
   1         0.445467315095860        -0.186373323384930         0.569380016261173
   1        -0.188144353901308        -0.557375619172376         0.135583665616294
   6         0.198354172681692        -0.244433441409214         0.669530652160590
 Velocity (bohr/fs)
   1        -0.007086304397852         0.025093545074067        -0.011221329020681
   1         0.010927803891636         0.022181188067630        -0.019133944324851
   1         0.018669850750802        -0.020191188227009         0.017191861624478
   1         0.009712616172121         0.054327654816049        -0.052925512882233
   6         0.016686981465838         0.012900840379606         0.024909439631024
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5120000000E+03, Etot,Ep,Ek (eV) =   -0.2193393975E+03  -0.2196380489E+03   0.2986513715E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5120000000E+03   0.46209E+03   0.30000E+03   0.43732E+03   0.10000E+03   0.22320E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.940774479389616         0.873624356710824         0.729815662842786     1  1  1
   1         0.817071508745906         0.938096958915063         0.841166775432751     1  1  1
   1         0.973714881950607         0.864624589486177         0.914518608796837     1  1  1
   1         0.849962493304671         0.760231043091514         0.837195381349235     1  1  1
   6         0.896960753820140         0.858783802329535         0.834575831532732     1  1  1
 Force (eV/Angstrom)
   1         0.158660260500770         0.285857536854098        -1.325134692648664
   1        -0.704044543111906         0.643612939770713        -0.373138525250474
   1         0.368013960605989        -0.227901419965994         0.459801901251817
   1         0.084298497276964         0.070704658557583        -0.028894892746737
   6         0.091509834370694        -0.772358319099189         1.260074754156700
 Velocity (bohr/fs)
   1        -0.010733571377031         0.019791621796135         0.011210549868556
   1         0.023608713024634         0.010163721077856        -0.013723006641204
   1         0.011312572299292        -0.016444409126739         0.007883745788782
   1         0.010651817732183         0.058729198992242        -0.053890426314289
   6         0.016466970003633         0.013672601745437         0.023444837967503
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5130000000E+03, Etot,Ep,Ek (eV) =   -0.2193395566E+03  -0.2196277758E+03   0.2882192358E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5130000000E+03   0.44595E+03   0.30000E+03   0.43741E+03   0.10000E+03   0.22365E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.940130548790104         0.874534873423154         0.731043106240109     1  1  1
   1         0.818657782257873         0.938326768087554         0.840619168499920     1  1  1
   1         0.974137386797024         0.863863461965924         0.914715738445153     1  1  1
   1         0.850485818142720         0.763305019363022         0.834357451835585     1  1  1
   6         0.897828472816068         0.859538347339520         0.835765867516142     1  1  1
 Force (eV/Angstrom)
   1        -0.035305493666909         0.220880081820601        -1.196447692283729
   1        -0.534318691961728         0.430914332956879        -0.511791117488188
   1         0.191209189366759        -0.246256174826155         0.236414431811201
   1         0.359232656282887         0.694273383547583        -0.164054180901938
   6         0.016150740474237        -1.096342393788768         1.631298042790707
 Velocity (bohr/fs)
   1        -0.011849215209318         0.015208590970713         0.034016217679858
   1         0.034808704243472         0.000445493276758        -0.005719535650423
   1         0.006254852406071        -0.012156038196782         0.001587033648218
   1         0.006640438126864         0.051810592955240        -0.052145358413901
   6         0.016385253888774         0.015090975763129         0.021250239323446
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5140000000E+03, Etot,Ep,Ek (eV) =   -0.2193399741E+03  -0.2196184208E+03   0.2784467048E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5140000000E+03   0.43083E+03   0.30000E+03   0.43734E+03   0.10000E+03   0.22408E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.939520412458997         0.875233964660445         0.733415784280660     1  1  1
   1         0.820755503349626         0.938144107892977         0.840561445848387     1  1  1
   1         0.974376867020486         0.863338049809023         0.914686573204678     1  1  1
   1         0.850665287009791         0.765714440104157         0.831676554286264     1  1  1
   6         0.898694894409936         0.860380962421659         0.836824860006982     1  1  1
 Force (eV/Angstrom)
   1        -0.319669101890510         0.108600942191415        -0.775781342145796
   1        -0.208405260326437         0.070669316476545        -0.629644472063295
   1        -0.040080933573729        -0.233459899790740        -0.053657646536204
   1         0.511656185648878         1.058068735177271        -0.274779132173004
   6         0.052499550382292        -0.998546556650410         1.732970707621995
 Velocity (bohr/fs)
   1        -0.008638757856781         0.012228702298963         0.051853429930296
   1         0.041526040084885        -0.004090924076453         0.004603823617495
   1         0.004888019888874        -0.007817395324422        -0.000065853269199
   1        -0.001236045206913         0.035962079541523        -0.048176466966086
   6         0.016333147209419         0.016681030305711         0.018696705014175
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5150000000E+03, Etot,Ep,Ek (eV) =   -0.2193404034E+03  -0.2196032197E+03   0.2628163416E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5150000000E+03   0.40665E+03   0.30000E+03   0.43704E+03   0.10000E+03   0.22448E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.939216262032843         0.875829103537690         0.736531036922947     1  1  1
   1         0.823052709070331         0.937893803329186         0.841106416207985     1  1  1
   1         0.974654712543123         0.863036104475427         0.914708768835291     1  1  1
   1         0.850355000751748         0.767111081951357         0.829258674153776     1  1  1
   6         0.899557098672416         0.861303791557175         0.837744641557766     1  1  1
 Force (eV/Angstrom)
   1        -0.661316041032653        -0.038503430087258        -0.111793420829845
   1         0.203693823694643        -0.363188105156917        -0.714983705903090
   1        -0.249190397848850        -0.188804233858706        -0.329402829442144
   1         0.451929186985255         0.999181005805947        -0.388046833281079
   6         0.249013265518866        -0.403375421740853         1.546404375198523
 Velocity (bohr/fs)
   1         0.000233457237603         0.011594727147090         0.059880823888579
   1         0.041568651208512        -0.001445328849000         0.016764895069951
   1         0.007504244498935        -0.003998358667845         0.003398618095688
   1        -0.009950893489259         0.017355923947282        -0.042181743622848
   6         0.016104294113187         0.017745111726169         0.016207606369507
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5160000000E+03, Etot,Ep,Ek (eV) =   -0.2193393159E+03  -0.2195780574E+03   0.2387415156E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5160000000E+03   0.36940E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.22485E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.939545120508958         0.876461097734480         0.739753297752256     1  1  1
   1         0.825154939929193         0.937991140875214         0.842335765930445     1  1  1
   1         0.975171082054913         0.862914881751601         0.915046267453480     1  1  1
   1         0.849612129797727         0.767551311988761         0.827212230799957     1  1  1
   6         0.900399299497662         0.862259024166916         0.838540199193033     1  1  1
 Force (eV/Angstrom)
   1        -0.990047262614804        -0.193997308553632         0.640561414991264
   1         0.563931707988072        -0.732737674950178        -0.755387700892839
   1        -0.349582113727014        -0.120026771017084        -0.498391826415321
   1         0.209943305469092         0.592583185106939        -0.515492866667560
   6         0.559552974123940         0.459134672575700         1.134085241604948
 Velocity (bohr/fs)
   1         0.015168699157040         0.013697507783174         0.055098546182266
   1         0.034626100775245         0.008466431098370         0.030063212056538
   1         0.012919656295565        -0.001205232673186         0.010885349463366
   1        -0.015936993442427         0.002959707671025        -0.034009959756304
   6         0.015490579280211         0.017702789554360         0.014173071464615
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5170000000E+03, Etot,Ep,Ek (eV) =   -0.2193373289E+03  -0.2195604947E+03   0.2231657813E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5170000000E+03   0.34530E+03   0.30000E+03   0.43545E+03   0.10000E+03   0.22520E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.940821648014727         0.877278785330056         0.742362415919087     1  1  1
   1         0.826717377755256         0.938789851807779         0.844288169547957     1  1  1
   1         0.976022070079384         0.862908548142586         0.915860824608530     1  1  1
   1         0.848668302004482         0.767424323921307         0.825659215026008     1  1  1
   6         0.901196550979449         0.863177374116666         0.839244654842620     1  1  1
 Force (eV/Angstrom)
   1        -1.182784668796655        -0.315330701786825         1.178254317325012
   1         0.702694182136580        -0.872735195582352        -0.734993041229531
   1        -0.290723472574162        -0.042307131236074        -0.501498679698293
   1        -0.097641409456782         0.066958880132554        -0.633809419586730
   6         0.864044494065200         1.167221041509387         0.698524782671717
 Velocity (bohr/fs)
   1         0.034820201933099         0.018303966600552         0.038648832839948
   1         0.023170496760882         0.022986631264824         0.043542497254716
   1         0.018710701072116         0.000262945829099         0.019928548236628
   1        -0.016952673021385        -0.003005315457829        -0.023615452596155
   6         0.014410045812970         0.016468359304255         0.012782090862388
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5180000000E+03, Etot,Ep,Ek (eV) =   -0.2193378017E+03  -0.2195774181E+03   0.2396164701E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5180000000E+03   0.37075E+03   0.30000E+03   0.43480E+03   0.10000E+03   0.22557E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.943230331975743         0.878398306132456         0.743843714063835     1  1  1
   1         0.827607199698345         0.940423941158298         0.846944105379017     1  1  1
   1         0.977151337375517         0.862942710739681         0.917155414167192     1  1  1
   1         0.847817936153155         0.767233243098530         0.824712878933248     1  1  1
   6         0.901924393067449         0.864001960255103         0.839892997430850     1  1  1
 Force (eV/Angstrom)
   1        -1.112970529292974        -0.359650460001961         1.199293363301724
   1         0.536246659491276        -0.702651762672181        -0.637607734514836
   1        -0.092399487490174         0.028436688679792        -0.348644999853340
   1        -0.363201210703669        -0.382562407504360        -0.707388177171368
   6         1.031585651546763         1.418906384195027         0.501908869009507
 Velocity (bohr/fs)
   1         0.055583445972459         0.024408623837462         0.017145842125108
   1         0.011965281559167         0.037234728752693         0.055956558169882
   1         0.022175737554890         0.000388392733878         0.027617408399828
   1        -0.012784725239282        -0.000150937489326        -0.011485407968720
   6         0.012971231920972         0.014505446826209         0.011870942335625
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5190000000E+03, Etot,Ep,Ek (eV) =   -0.2193404494E+03  -0.2196210298E+03   0.2805804794E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5190000000E+03   0.43413E+03   0.30000E+03   0.43480E+03   0.10000E+03   0.22600E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.946704346594553         0.879862082825776         0.744177053701158     1  1  1
   1         0.827983728619328         0.942730605788060         0.850210356622163     1  1  1
   1         0.978369049068153         0.862949653859298         0.918783725237120     1  1  1
   1         0.847315224956221         0.767408349385390         0.824443651795549     1  1  1
   6         0.902569367044828         0.864712564494869         0.840501021273258     1  1  1
 Force (eV/Angstrom)
   1        -0.763891219840131        -0.316374435026984         0.697044074530696
   1         0.149406076658703        -0.301236215242337        -0.464003785736306
   1         0.170003237651120         0.084166534796191        -0.109547545831837
   1        -0.529348217505541        -0.658905137401280        -0.719572179051575
   6         0.975064609737213         1.190342479413298         0.602786432850044
 Velocity (bohr/fs)
   1         0.072558138464855         0.030522720795121        -0.000004992177893
   1         0.005764108586203         0.046314081416672         0.065919741026041
   1         0.021473874566927        -0.000630012107630         0.031761388407363
   1        -0.004712339468134         0.009268291883189         0.001420291269336
   6         0.011448151968377         0.012524984803420         0.011032460762403
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5200000000E+03, Etot,Ep,Ek (eV) =   -0.2193413497E+03  -0.2196537081E+03   0.3123583096E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5200000000E+03   0.48330E+03   0.30000E+03   0.43528E+03   0.10000E+03   0.22649E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.950909554640591         0.881628691782940         0.743843185714480     1  1  1
   1         0.828217246679074         0.945325612442061         0.853920750315866     1  1  1
   1         0.979424034384638         0.862876033129721         0.920516894752075     1  1  1
   1         0.847319203622060         0.768214156867814         0.824863196087697     1  1  1
   6         0.903136013292639         0.865327547559494         0.841060622793465     1  1  1
 Force (eV/Angstrom)
   1        -0.255991020864143        -0.215103651189090        -0.038223695348129
   1        -0.285669937906022         0.162972118826614        -0.236366456302098
   1         0.409117852336306         0.120948956148271         0.133348883407657
   1        -0.568582660921284        -0.724219302780686        -0.660804714021895
   6         0.706234191667348         0.653027820710800         0.808169795319205
 Velocity (bohr/fs)
   1         0.081782146265327         0.035329509086337        -0.005963488241609
   1         0.006996504708916         0.047564568044406         0.072254021904704
   1         0.016236193942375        -0.002485115386184         0.031546124610525
   1         0.005217554967516         0.021777530809098         0.013904680859754
   6         0.010172019027750         0.011125836978062         0.009961522200474
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5210000000E+03, Etot,Ep,Ek (eV) =   -0.2193408162E+03  -0.2196582518E+03   0.3174356298E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5210000000E+03   0.49116E+03   0.30000E+03   0.43584E+03   0.10000E+03   0.22698E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.955359796203212         0.883601197040306         0.743545905286446     1  1  1
   1         0.828724206788589         0.947764622876952         0.857857392976407     1  1  1
   1         0.980087413832618         0.862686640573647         0.922122423282890     1  1  1
   1         0.847867427193067         0.769713183987158         0.825915259842073     1  1  1
   6         0.903645927176025         0.865890072370553         0.841555303379673     1  1  1
 Force (eV/Angstrom)
   1         0.248710906384466        -0.098355111875590        -0.685236813750654
   1        -0.621750764110178         0.539019659044378         0.002532851725865
   1         0.559605135505463         0.141845307750604         0.309739498648690
   1        -0.473393511777441        -0.572389840113730        -0.536241176863568
   6         0.292194554848582        -0.016096165291049         0.913029753138623
 Velocity (bohr/fs)
   1         0.081847988997035         0.038164489400964         0.000579625377717
   1         0.015203389091888         0.041215621689111         0.074368857232294
   1         0.007474880096790        -0.004861876391894         0.027538749514393
   1         0.014641384465951         0.033504309030045         0.024730990206434
   6         0.009414195486073         0.010642395566143         0.008655103948499
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5220000000E+03, Etot,Ep,Ek (eV) =   -0.2193393717E+03  -0.2196462956E+03   0.3069239763E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5220000000E+03   0.47489E+03   0.30000E+03   0.43623E+03   0.10000E+03   0.22745E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.959571972743871         0.885667847392509         0.743904530622603     1  1  1
   1         0.829826304085549         0.949687685986356         0.861791611202047     1  1  1
   1         0.980215141624581         0.862361474292184         0.923431470482748     1  1  1
   1         0.848868781020468         0.771760100227403         0.827480611370607     1  1  1
   6         0.904132368834243         0.866453890199602         0.841976639546570     1  1  1
 Force (eV/Angstrom)
   1         0.650420118598861         0.007933487018849        -1.086390014542400
   1        -0.788479560222448         0.753685976013596         0.220202851232577
   1         0.589228912091362         0.152725726859759         0.382030796440592
   1        -0.250009799463571        -0.218842807372412        -0.357327371531837
   6        -0.190824744072840        -0.696470567894812         0.842376372429380
 Velocity (bohr/fs)
   1         0.073716078020367         0.038982279670980         0.016602553350671
   1         0.027957778758604         0.029524147531022         0.072354393425067
   1        -0.002915392224417        -0.007526032519530         0.021282248181816
   1         0.021183980777037         0.040660366681720         0.032812593093218
   6         0.009337254162730         0.011183245223476         0.007322722352114
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5230000000E+03, Etot,Ep,Ek (eV) =   -0.2193388347E+03  -0.2196387712E+03   0.2999364759E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5230000000E+03   0.46408E+03   0.30000E+03   0.43651E+03   0.10000E+03   0.22792E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.963161569912882         0.887726903844675         0.745303043860868     1  1  1
   1         0.831683130664590         0.950889324084527         0.865515052194886     1  1  1
   1         0.979778862007552         0.861890119594428         0.924374839428818     1  1  1
   1         0.850109443164762         0.774016491872248         0.829387995139657     1  1  1
   6         0.904634139598655         0.867073656073273         0.842330306937434     1  1  1
 Force (eV/Angstrom)
   1         0.902044637723478         0.085081478186581        -1.212488317982581
   1        -0.776973005401635         0.784116070103757         0.387973265607492
   1         0.495237093201709         0.157507771918921         0.339438464765696
   1         0.056486057021944         0.253921716723805        -0.147489306173013
   6        -0.670110124107767        -1.288086581347840         0.632852296395874
 Velocity (bohr/fs)
   1         0.059675293260367         0.038141034740563         0.037394043608314
   1         0.042116027721360         0.015615975094200         0.066853933644613
   1        -0.012723507801822        -0.010331842934197         0.014757143784888
   1         0.022934246090634         0.040343106393644         0.037378250565342
   6         0.009990717630438         0.012689556147262         0.006202999969827
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5240000000E+03, Etot,Ep,Ek (eV) =   -0.2193390846E+03  -0.2196457576E+03   0.3066730200E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5240000000E+03   0.47451E+03   0.30000E+03   0.43689E+03   0.10000E+03   0.22839E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.965887733790558         0.889704520667725         0.747862145761067     1  1  1
   1         0.834283672500368         0.951340409614804         0.868867126827721     1  1  1
   1         0.978868543550879         0.861267999127184         0.924993299319857     1  1  1
   1         0.851296037095480         0.776029830729633         0.831436555045385     1  1  1
   6         0.905189740851897         0.867796894984932         0.842633136790934     1  1  1
 Force (eV/Angstrom)
   1         0.973103931287302         0.121130272711191        -1.056133834688134
   1        -0.583744074489782         0.618318372543693         0.480461814564196
   1         0.287612252943584         0.165359283858910         0.181646635824057
   1         0.351318977736162         0.690380359814262         0.056940053170997
   6        -1.021230196989395        -1.601515236644810         0.336290118970540
 Velocity (bohr/fs)
   1         0.042716095092886         0.036276016679736         0.057911891255222
   1         0.054422610244541         0.002932092855308         0.058999642596094
   1        -0.019803745291252        -0.013251913626823         0.010044351620540
   1         0.019245980258019         0.031802659886826         0.038197195128433
   6         0.011274472246666         0.014882810589693         0.005467405226421
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5250000000E+03, Etot,Ep,Ek (eV) =   -0.2193405308E+03  -0.2196621853E+03   0.3216545263E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5250000000E+03   0.49769E+03   0.30000E+03   0.43750E+03   0.10000E+03   0.22889E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.967682446723275         0.891566192108835         0.751432174476680     1  1  1
   1         0.837442971681908         0.951199643428247         0.871759305454792     1  1  1
   1         0.977682923868744         0.860487597456611         0.925437887823527     1  1  1
   1         0.852146349994672         0.777382340442408         0.833430612174353     1  1  1
   6         0.905827378353709         0.868648784912229         0.842908952186898     1  1  1
 Force (eV/Angstrom)
   1         0.837587431271395         0.100321328930243        -0.624913506620609
   1        -0.235372172925301         0.273189914348951         0.480672928643089
   1         0.011263803297457         0.180512626230498        -0.052424803647325
   1         0.507184288123231         0.876377773446939         0.224821971350028
   6        -1.114525316839377        -1.434406432989221        -0.030074263810103
 Velocity (bohr/fs)
   1         0.026339860086622         0.034273166527588         0.073115601223234
   1         0.061830852445555        -0.005130876636939         0.050306958269592
   1        -0.022506836848408        -0.016380044571063         0.008875644940084
   1         0.011481514415817         0.017632603123534         0.035648886109674
   6         0.012895545170792         0.017187124162359         0.005234982447445
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5260000000E+03, Etot,Ep,Ek (eV) =   -0.2193421627E+03  -0.2196652531E+03   0.3230903502E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5260000000E+03   0.49991E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.22939E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.968675424528573         0.893331836400505         0.755600367743421     1  1  1
   1         0.840827568106465         0.950797381017399         0.874191385998600     1  1  1
   1         0.976486522521991         0.859534409867831         0.925932657126315     1  1  1
   1         0.852511188250046         0.777895985077186         0.835209470668387     1  1  1
   6         0.906554546576607         0.869615901869667         0.843187183472823     1  1  1
 Force (eV/Angstrom)
   1         0.482343952608156         0.011761202870163         0.058128792711193
   1         0.212373561995572        -0.193949994745736         0.389407608671215
   1        -0.262583700044849         0.200754948405295        -0.290098263102997
   1         0.454417780229105         0.699829337211285         0.348129317060624
   6        -0.882221829833602        -0.718345873405770        -0.508396912187296
 Velocity (bohr/fs)
   1         0.014402151108981         0.033259470920035         0.078241709330262
   1         0.062038856230844        -0.005847537450666         0.042437785395591
   1        -0.020233852188521        -0.019828300597248         0.011973488312045
   1         0.002784603512351         0.003377088022270         0.030467006337024
   6         0.014411108499478         0.018821097926514         0.005643690765499
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5270000000E+03, Etot,Ep,Ek (eV) =   -0.2193412432E+03  -0.2196318416E+03   0.2905983748E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5270000000E+03   0.44963E+03   0.30000E+03   0.43824E+03   0.10000E+03   0.22984E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.969206704753575         0.895086222918800         0.759712920376968     1  1  1
   1         0.844008881460587         0.950580766716760         0.876250727235322     1  1  1
   1         0.975541465176298         0.858389060496136         0.926705107252918     1  1  1
   1         0.852441059738570         0.777739756046370         0.836655101260531     1  1  1
   6         0.907352584393392         0.870640724132729         0.843506254694332     1  1  1
 Force (eV/Angstrom)
   1        -0.036215825099587        -0.131894515789507         0.877444481141952
   1         0.646417040255239        -0.653919604761864         0.244814106568583
   1        -0.452618395555782         0.211778027888763        -0.437322990733701
   1         0.242985135174226         0.252608055492777         0.439109997836924
   6        -0.399370370638960         0.325303435710760        -1.127511684864029
 Velocity (bohr/fs)
   1         0.010367283980294         0.034345979314081         0.069780207765165
   1         0.054271791663994         0.001820755502685         0.036701764299115
   1        -0.013765429222181        -0.023559326826963         0.018552423655585
   1        -0.003522840303231        -0.005236935821989         0.023347065140246
   6         0.015383857675357         0.019119423483749         0.006885371808040
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5280000000E+03, Etot,Ep,Ek (eV) =   -0.2193376814E+03  -0.2195774593E+03   0.2397778152E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5280000000E+03   0.37100E+03   0.30000E+03   0.43756E+03   0.10000E+03   0.23021E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.969772650612356         0.896966858306735         0.762985586884450     1  1  1
   1         0.846571447172628         0.950990081481043         0.878075733450295     1  1  1
   1         0.975029652234097         0.857040998096720         0.927896161086561     1  1  1
   1         0.852138346888986         0.777341731659038         0.837680417630037     1  1  1
   6         0.908182703955405         0.871639414507416         0.843915899842384     1  1  1
 Force (eV/Angstrom)
   1        -0.514520555625870        -0.262222303235191         1.545793736910484
   1         0.912894366536055        -0.919415903063286         0.129443694494825
   1        -0.505943684071421         0.191314380964875        -0.423668800147976
   1        -0.008155766478396        -0.255325727910668         0.510285384666705
   6         0.113151980952364         1.252662396308569        -1.768388320052513
 Velocity (bohr/fs)
   1         0.015348247927963         0.037910446335755         0.047863983191746
   1         0.040169084502749         0.016050299285031         0.033316905990363
   1        -0.005096012551476        -0.027204970779945         0.026339396188562
   1        -0.005646681509775        -0.005212356678848         0.014760553811352
   6         0.015601102055111         0.017921721935552         0.009083406676053
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5290000000E+03, Etot,Ep,Ek (eV) =   -0.2193364491E+03  -0.2195535912E+03   0.2171421077E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5290000000E+03   0.33598E+03   0.30000E+03   0.43655E+03   0.10000E+03   0.23054E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.970831093359013         0.899098491768242         0.764778626200361     1  1  1
   1         0.848260194279053         0.952279457237974         0.879776836711349     1  1  1
   1         0.975002126434792         0.855509810385398         0.929492748894077     1  1  1
   1         0.851843440704393         0.777188103972704         0.838217290999299     1  1  1
   6         0.909003733927173         0.872537477497581         0.844467601055975     1  1  1
 Force (eV/Angstrom)
   1        -0.659629954018266        -0.264340519425779         1.699959306499919
   1         0.901944184056809        -0.852699417747034         0.122357085336204
   1        -0.427649053902944         0.123257247004358        -0.246494388893322
   1        -0.200320082133141        -0.651554947649934         0.562241164840049
   6         0.378771341149620         1.653536568425372        -2.145481255835593
 Velocity (bohr/fs)
   1         0.025967487118172         0.042672780054116         0.018508779035874
   1         0.023755341543851         0.032077645276664         0.031039572132954
   1         0.003347576672700        -0.030050016055164         0.032400478769073
   1        -0.003761186521182         0.002989643602765         0.005060420929312
   6         0.015227724309839         0.015715869990726         0.012054096887058
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5300000000E+03, Etot,Ep,Ek (eV) =   -0.2193393905E+03  -0.2195777443E+03   0.2383538547E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5300000000E+03   0.36880E+03   0.30000E+03   0.43587E+03   0.10000E+03   0.23091E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.972520931092617         0.901483150850850         0.764944471697072     1  1  1
   1         0.849085604247966         0.954385033251517         0.881360820290637     1  1  1
   1         0.975383944491329         0.853860641361388         0.931325280082439     1  1  1
   1         0.851740280050568         0.777658141911560         0.838215989516474     1  1  1
   6         0.909794336890431         0.873302710556406         0.845191650515952     1  1  1
 Force (eV/Angstrom)
   1        -0.368295405750021        -0.087234633668343         1.241861347519256
   1         0.643110052243934        -0.485130034832729         0.229762191079108
   1        -0.271238774772610         0.012609171825235         0.026064330931954
   1        -0.285246868180125        -0.852673906668821         0.591561325947133
   6         0.274720724789176         1.418021815070628        -2.097222206231424
 Velocity (bohr/fs)
   1         0.035264238408064         0.045852492206327        -0.008097603129898
   1         0.009781578927935         0.044177227771380         0.027854938826556
   1         0.009668450324648        -0.031278817633511         0.034394089887049
   1         0.000630372777123         0.016594173745725        -0.005374786931426
   6         0.014731713278911         0.013384507576762         0.015274377327829
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5310000000E+03, Etot,Ep,Ek (eV) =   -0.2193415311E+03  -0.2196092399E+03   0.2677087910E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5310000000E+03   0.41422E+03   0.30000E+03   0.43565E+03   0.10000E+03   0.23133E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.974563299622449         0.903951310553845         0.763921612792883     1  1  1
   1         0.849295432009660         0.956954973671413         0.882724876477674     1  1  1
   1         0.976025391149652         0.852199402891726         0.933132862604070     1  1  1
   1         0.851910156485969         0.778944355687931         0.837648448048035     1  1  1
   6         0.910562871315437         0.873954032774714         0.846084171533787     1  1  1
 Force (eV/Angstrom)
   1         0.153638138639701         0.192290752098328         0.455033004794914
   1         0.267968034469521         0.015057371059267         0.381171523405686
   1        -0.102582264285582        -0.116187410247062         0.301216457909715
   1        -0.253246814052925        -0.841816486372737         0.599591530323931
   6        -0.073994448200781         0.753335066614584        -1.743072284042209
 Velocity (bohr/fs)
   1         0.037205639314198         0.044902344809686        -0.023444636461426
   1         0.001541616466307         0.048428653812920         0.022329538811660
   1         0.013049358475252        -0.030342036463067         0.031434100558148
   1         0.005500611445062         0.031919465215107        -0.016147798558936
   6         0.014579358793563         0.011736412639526         0.018189222860730
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5320000000E+03, Etot,Ep,Ek (eV) =   -0.2193406176E+03  -0.2196147696E+03   0.2741519926E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5320000000E+03   0.42419E+03   0.30000E+03   0.43554E+03   0.10000E+03   0.23175E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.976458606379313         0.906235410366636         0.762463198231506     1  1  1
   1         0.849248761908278         0.959510501239762         0.883724076903417     1  1  1
   1         0.976765029115123         0.850649378517073         0.934652122013095     1  1  1
   1         0.852322439694864         0.781036352625281         0.836506980116499     1  1  1
   6         0.911337349774378         0.874544838977177         0.847116714959491     1  1  1
 Force (eV/Angstrom)
   1         0.628786941120447         0.451576021371262        -0.302118934475776
   1        -0.085416397656965         0.470570663713237         0.499382159705943
   1         0.030900641615450        -0.232664865337675         0.504833714258331
   1        -0.118747973000821        -0.644764878851428         0.590405259452777
   6        -0.461036649212076        -0.042823248050628        -1.294657590451259
 Velocity (bohr/fs)
   1         0.030129238970166         0.039079091983118        -0.024827620222817
   1        -0.000109415049630         0.044036542055218         0.014365644827050
   1         0.013697660622570        -0.027186950529829         0.024144030411898
   1         0.008865002627273         0.045364388130320        -0.026910354502509
   6         0.014985456036420         0.011197122695575         0.020494908890083
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5330000000E+03, Etot,Ep,Ek (eV) =   -0.2193384910E+03  -0.2196052050E+03   0.2667139451E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5330000000E+03   0.41268E+03   0.30000E+03   0.43531E+03   0.10000E+03   0.23216E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.977752040950018         0.908087263532073         0.761293970629466     1  1  1
   1         0.849283852019506         0.961615600569879         0.884245270849484     1  1  1
   1         0.977475089117843         0.849322059962127         0.935688156737609     1  1  1
   1         0.852848387958546         0.783745515762842         0.834800378781279     1  1  1
   6         0.912148863680631         0.875139085205828         0.848253259277665     1  1  1
 Force (eV/Angstrom)
   1         0.909351674300172         0.615186034658644        -0.834682342641708
   1        -0.335525987295674         0.770569529564520         0.535904447048405
   1         0.100888001985650        -0.309231347468272         0.590984947214982
   1         0.083454437832170        -0.320502756816877         0.568299955286330
   6        -0.760968256786654        -0.754579211684942        -0.861337442591422
 Velocity (bohr/fs)
   1         0.016218022536934         0.029431094269899        -0.014546174552701
   1         0.003697667461848         0.032811435501379         0.005002317027723
   1         0.012505739214319        -0.022285938732117         0.014233239265704
   1         0.009184204031816         0.054094451117590        -0.037389903525561
   6         0.015912977493551         0.011802364039324         0.022131343936129
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5340000000E+03, Etot,Ep,Ek (eV) =   -0.2193374503E+03  -0.2196107582E+03   0.2733079080E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5340000000E+03   0.42288E+03   0.30000E+03   0.43519E+03   0.10000E+03   0.23259E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.978175047965049         0.909350263241179         0.760923697416363     1  1  1
   1         0.849640106178968         0.962983114023101         0.884253499337740     1  1  1
   1         0.978088579554083         0.848290736337988         0.936158503183780     1  1  1
   1         0.853294453989220         0.786761462776308         0.832549803145523     1  1  1
   6         0.913021506783076         0.875793947393505         0.849458995529991     1  1  1
 Force (eV/Angstrom)
   1         0.964944518356810         0.660773600181985        -1.091855638345614
   1        -0.449422657047957         0.871417383969404         0.478126827117898
   1         0.098244750096425        -0.328607397508513         0.545901534897418
   1         0.284659220777964         0.021256491920221         0.527279464994472
   6        -0.897463941925959        -1.225318317978743        -0.455363303994204
 Velocity (bohr/fs)
   1        -0.000733466577656         0.017891074103719         0.002877799172208
   1         0.010796891401070         0.017960995426797        -0.004168773525215
   1         0.010704744957114        -0.016517204534877         0.003951022985505
   1         0.005854914509003         0.056800890911819        -0.047298530929180
   6         0.017171754313475         0.013305138236605         0.023130741065457
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5350000000E+03, Etot,Ep,Ek (eV) =   -0.2193386368E+03  -0.2196466271E+03   0.3079902827E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5350000000E+03   0.47654E+03   0.30000E+03   0.43560E+03   0.10000E+03   0.23306E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.977674414190481         0.909980773270092         0.761598543777229     1  1  1
   1         0.850426545794611         0.963516510462041         0.883804066860287     1  1  1
   1         0.978608030533311         0.847573954317360         0.936106315002162     1  1  1
   1         0.853468045424262         0.789757063166100         0.829794517848101     1  1  1
   6         0.913966243890614         0.876547240393753         0.850701311485215     1  1  1
 Force (eV/Angstrom)
   1         0.800085932023414         0.583224514539938        -1.066384056164887
   1        -0.415463645164053         0.758046426737259         0.328296224820686
   1         0.026198246240017        -0.281149859634724         0.375014027597020
   1         0.396508235293424         0.255793252489076         0.437828656835965
   6        -0.802650854290007        -1.317427869882170        -0.068303234604825
 Velocity (bohr/fs)
   1        -0.016696735661678         0.006640119968030         0.022397326998974
   1         0.018619086630801         0.003223816661761        -0.011462216066606
   1         0.009579258971468        -0.011002444622596        -0.004377911466926
   1        -0.000305692742959         0.054295200645278        -0.056027151243144
   6         0.018462168898012         0.015235123654587         0.023528212424653
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5360000000E+03, Etot,Ep,Ek (eV) =   -0.2193413911E+03  -0.2196959204E+03   0.3545293288E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5360000000E+03   0.54855E+03   0.30000E+03   0.43673E+03   0.10000E+03   0.23361E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.976407941564100         0.910053023273818         0.763294128421919     1  1  1
   1         0.851610665444670         0.963324308084858         0.883040390632496     1  1  1
   1         0.979102404662644         0.847126287746801         0.935695164988054     1  1  1
   1         0.853262100862611         0.792507819342355         0.826620144822197     1  1  1
   6         0.914975458591150         0.877406363441454         0.851949114294577     1  1  1
 Force (eV/Angstrom)
   1         0.438178430475278         0.397065206080351        -0.764186508713030
   1        -0.238954239966676         0.446358072880237         0.101595914683816
   1        -0.097385424279546        -0.176306167217068         0.111633652457967
   1         0.348688465242093         0.289574284576537         0.271483697299081
   6        -0.444537640232237        -0.963176529934141         0.277765413576212
 Velocity (bohr/fs)
   1        -0.027895832658255        -0.002225805595572         0.038953353269309
   1         0.024537765705991        -0.007669045333486        -0.015350241850262
   1         0.010223089268069        -0.006865125830634        -0.008779245089335
   1        -0.007045392587010         0.049362793534685        -0.062442306274174
   6         0.019408805105509         0.016966139222262         0.023369227248326
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5370000000E+03, Etot,Ep,Ek (eV) =   -0.2193435390E+03  -0.2197174384E+03   0.3738994626E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5370000000E+03   0.57852E+03   0.30000E+03   0.43815E+03   0.10000E+03   0.23419E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.974722046407398         0.909745204150781         0.765721189143088     1  1  1
   1         0.853023511077085         0.962704853658426         0.882179467227200     1  1  1
   1         0.979689995705972         0.846847380689770         0.935177159716529     1  1  1
   1         0.852722393184809         0.794981396244812         0.823185908755707     1  1  1
   6         0.916020383360248         0.878342859239648         0.853174603983372     1  1  1
 Force (eV/Angstrom)
   1        -0.108773495955922         0.101070012990699        -0.180530946911182
   1         0.053036729993815        -0.020509368452497        -0.175576368604131
   1        -0.231267319851917        -0.034509285066615        -0.182006319796664
   1         0.160271431070017         0.158218270179204         0.025233698490085
   6         0.134700690783215        -0.212578262669273         0.513165518404027
 Velocity (bohr/fs)
   1        -0.030875033162249        -0.006731034692637         0.047497556543113
   1         0.026219238815131        -0.011520501525869        -0.014681148638508
   1         0.013195486819988        -0.004958471024113        -0.008142781381501
   1        -0.011648522111521         0.045312873011304        -0.065125874498095
   6         0.019643976353526         0.017858556096459         0.022768897898648
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5380000000E+03, Etot,Ep,Ek (eV) =   -0.2193420573E+03  -0.2196819245E+03   0.3398671880E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5380000000E+03   0.52587E+03   0.30000E+03   0.43902E+03   0.10000E+03   0.23472E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.973140268778472         0.909340641241103         0.768321053318944     1  1  1
   1         0.854385590177086         0.962105030712262         0.881486604775304     1  1  1
   1         0.980498954844411         0.846601505773655         0.934833370120342     1  1  1
   1         0.852029274374731         0.797303527291868         0.819727519100327     1  1  1
   6         0.917054487513795         0.879296431621798         0.854358870670585     1  1  1
 Force (eV/Angstrom)
   1        -0.728459966385989        -0.240018551561450         0.552963024869341
   1         0.369889679027830        -0.513330524483749        -0.446325474935106
   1        -0.312723299764006         0.098338914835387        -0.411422689954458
   1        -0.092160042689981        -0.024584017977903        -0.275159530963304
   6         0.769968489751538         0.675226399017372         0.574966254143138
 Velocity (bohr/fs)
   1        -0.023302935444257        -0.005474357840655         0.044129210419290
   1         0.022394212414880        -0.006692352608160        -0.009056550790846
   1         0.018115440828850        -0.005535758263159        -0.002775697225598
   1        -0.012264534384943         0.044104259569949        -0.062865498019061
   6         0.018957317836500         0.017507398689923         0.021942988311649
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5390000000E+03, Etot,Ep,Ek (eV) =   -0.2193378152E+03  -0.2196144632E+03   0.2766479502E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5390000000E+03   0.42805E+03   0.30000E+03   0.43892E+03   0.10000E+03   0.23515E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.972255769931635         0.909165823068315         0.770391623638838     1  1  1
   1         0.855393612449257         0.961996565561225         0.881220963170042     1  1  1
   1         0.981607251395546         0.846261501266441         0.934883392573428     1  1  1
   1         0.851424370765611         0.799649190056390         0.816532510977885     1  1  1
   6         0.918026739475149         0.880195762520612         0.855496949853076     1  1  1
 Force (eV/Angstrom)
   1        -1.223106132662719        -0.525105166456480         1.147831043576036
   1         0.568643234674315        -0.849023529575585        -0.640573495885169
   1        -0.289625682967886         0.176504959435569        -0.499783644649153
   1        -0.313770347379185        -0.154834905049780        -0.560882081640084
   6         1.260670023553196         1.351772583429830         0.545739265296765
 Velocity (bohr/fs)
   1        -0.005652602687868         0.001445565716843         0.028746907317804
   1         0.013905943307449         0.005629035018876         0.000773568986754
   1         0.023563198906771        -0.008021498223134         0.005465425134194
   1        -0.008593223193309         0.045726958230156        -0.055304179615431
   6         0.017416030413248         0.015968873729365         0.021092354724743
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5400000000E+03, Etot,Ep,Ek (eV) =   -0.2193365907E+03  -0.2195763808E+03   0.2397900407E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5400000000E+03   0.37102E+03   0.30000E+03   0.43824E+03   0.10000E+03   0.23552E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.972542023073793         0.909493633327879         0.771363494964909     1  1  1
   1         0.855857331835320         0.962700782122272         0.881568475791039     1  1  1
   1         0.982992776418801         0.845752546962633         0.935411805805870     1  1  1
   1         0.851119806798711         0.802143060133599         0.813874376798870     1  1  1
   6         0.918897720792800         0.880986504433327         0.856591189358525     1  1  1
 Force (eV/Angstrom)
   1        -1.356793081781972        -0.632582214023100         1.233374182570741
   1         0.518543461872098        -0.868192990956654        -0.702764360421836
   1        -0.146095440916409         0.173739495105500        -0.419651552735636
   1        -0.450249342485409        -0.184705099908865        -0.777671650742684
   6         1.433888588821381         1.513712913771795         0.660335087463450
 Velocity (bohr/fs)
   1         0.017680493554729         0.011915909254424         0.007210837069797
   1         0.004073221283984         0.021159865881810         0.012922970526179
   1         0.027503943127166        -0.011189175286054         0.013780970884700
   1        -0.001683284675153         0.048797822227305        -0.043198046597248
   6         0.015370816913525         0.013793923963855         0.020176924814773
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5410000000E+03, Etot,Ep,Ek (eV) =   -0.2193396649E+03  -0.2195861920E+03   0.2465271326E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5410000000E+03   0.38144E+03   0.30000E+03   0.43767E+03   0.10000E+03   0.23590E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.974126992784147         0.910426948592686         0.771154785768276     1  1  1
   1         0.855824703624757         0.964236029322322         0.882588671469365     1  1  1
   1         0.984518143376838         0.845077289952927         0.936341907720046     1  1  1
   1         0.851246219587778         0.804813729146993         0.811960626616940     1  1  1
   6         0.919653516679153         0.881655648562090         0.857632383611753     1  1  1
 Force (eV/Angstrom)
   1        -1.082213165389225        -0.538083364621791         0.729086722244393
   1         0.217994964968927        -0.568957456536317        -0.634092915718957
   1         0.085552886403612         0.099618474387024        -0.210755347866690
   1        -0.486601128305725        -0.104569189174933        -0.907475706398784
   6         1.261674096364966         1.125857900205523         1.007081309589396
 Velocity (bohr/fs)
   1         0.039739327164549         0.022503630069826        -0.010538030369679
   1        -0.002588171495870         0.034157726231817         0.025013760473384
   1         0.028051501436154        -0.013661476442292         0.019482490076378
   1         0.006789768100514         0.051414073587013        -0.027957255310909
   6         0.013324841306324         0.011790447091083         0.018911328843229
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5420000000E+03, Etot,Ep,Ek (eV) =   -0.2193418323E+03  -0.2196024104E+03   0.2605781284E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5420000000E+03   0.40318E+03   0.30000E+03   0.43732E+03   0.10000E+03   0.23630E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.976747852334361         0.911875314965939         0.770248197861512     1  1  1
   1         0.855583411560736         0.966315880180309         0.884215818190173     1  1  1
   1         0.985961619475819         0.844306678563160         0.937473743756975     1  1  1
   1         0.851838404907616         0.807584491343591         0.810915508322186     1  1  1
   6         0.920307961263821         0.882234351614169         0.858592678207990     1  1  1
 Force (eV/Angstrom)
   1        -0.580480809442200        -0.328647470863763        -0.059050053139789
   1        -0.191329564489058        -0.116036028703706        -0.484686931890720
   1         0.323123813661461        -0.006590394766886         0.029994623892298
   1        -0.390602692372788         0.069295990104717        -0.884353557992009
   6         0.840638754705937         0.390193968728923         1.399403906234152
 Velocity (bohr/fs)
   1         0.054777045816314         0.030342507607205        -0.016597968679963
   1        -0.002829338419081         0.040352936814916         0.035132216927961
   1         0.024355352097709        -0.014502839981956         0.021117324238024
   1         0.014723365295965         0.051733091068038        -0.011751612686481
   6         0.011729151903278         0.010639739240682         0.017084767703425
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5430000000E+03, Etot,Ep,Ek (eV) =   -0.2193411367E+03  -0.2195920153E+03   0.2508786017E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5430000000E+03   0.38818E+03   0.30000E+03   0.43683E+03   0.10000E+03   0.23669E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.979924345646911         0.913638261300749         0.769398132414506     1  1  1
   1         0.855525259342227         0.968506800231534         0.886306905181083     1  1  1
   1         0.987095802834428         0.843542375471238         0.938576869067464     1  1  1
   1         0.852804473463577         0.810288923713138         0.810716889492479     1  1  1
   6         0.920894876656693         0.882781710068818         0.859440557555402     1  1  1
 Force (eV/Angstrom)
   1        -0.075346046408684        -0.114023472117367        -0.775544058377145
   1        -0.568152145925783         0.321073951881806        -0.313935074259042
   1         0.517195085684561        -0.111249589881072         0.240024117355112
   1        -0.203281257493063         0.316595326777626        -0.759976177155191
   6         0.329766265698232        -0.401372894871299         1.613677723820879
 Velocity (bohr/fs)
   1         0.060708467889072         0.034346107305421        -0.009049741749819
   1         0.004039557754995         0.038498535073906         0.042355105336398
   1         0.016755349104129        -0.013437072882365         0.018675223693337
   1         0.020094564016275         0.048243017042826         0.003120016309697
   6         0.010840795592571         0.010648224226146         0.014797790089632
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5440000000E+03, Etot,Ep,Ek (eV) =   -0.2193391370E+03  -0.2195664977E+03   0.2273607072E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5440000000E+03   0.35179E+03   0.30000E+03   0.43598E+03   0.10000E+03   0.23704E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.983172959874679         0.915510350418191         0.769290414442222     1  1  1
   1         0.856010939941762         0.970390389661367         0.888698489490083     1  1  1
   1         0.987734929256364         0.842884560013668         0.939450244313510     1  1  1
   1         0.853965121974769         0.812690312382196         0.811245716627789     1  1  1
   6         0.921455301658445         0.883361311133085         0.860158808864732     1  1  1
 Force (eV/Angstrom)
   1         0.316842466282968         0.054246355270639        -1.241524771739586
   1        -0.809726571116243         0.623613603242403        -0.162855292144745
   1         0.620101209941955        -0.179093427189193         0.358721884747160
   1         0.050992810297613         0.586089392558198        -0.547164431123921
   6        -0.184582862890879        -1.078964010925359         1.596256363679921
 Velocity (bohr/fs)
   1         0.058524328611219         0.034886742851446         0.009193010090077
   1         0.016501353369088         0.029954602225877         0.046667287550554
   1         0.006469426393030        -0.010811155744697         0.013260051653398
   1         0.021471889523858         0.040078965782584         0.014942043094627
   6         0.010730599045354         0.011771823842784         0.012361398281776
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5450000000E+03, Etot,Ep,Ek (eV) =   -0.2193377429E+03  -0.2195593229E+03   0.2215800143E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5450000000E+03   0.34284E+03   0.30000E+03   0.43505E+03   0.10000E+03   0.23738E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.986118293841075         0.917330515155047         0.770371078701932     1  1  1
   1         0.857271687371854         0.971677058802058         0.891245958192191     1  1  1
   1         0.987780497437088         0.842398172023019         0.939980252496921     1  1  1
   1         0.855076960384787         0.814530698777011         0.812298287229784     1  1  1
   6         0.922030554351021         0.884027586249942         0.860748831607948     1  1  1
 Force (eV/Angstrom)
   1         0.559165713015732         0.159694208662141        -1.419763236517033
   1        -0.879835195929023         0.748101477851278        -0.052719491359966
   1         0.611404480101979        -0.190948143635265         0.360077017797722
   1         0.298852968564192         0.804102896479240        -0.304954185905078
   6        -0.595180393024184        -1.516397670519689         1.423363678144867
 Velocity (bohr/fs)
   1         0.050601545022451         0.032951823944347         0.033262201971003
   1         0.031782069413170         0.017548551700578         0.048616986648421
   1        -0.004668543892095        -0.007464429819332         0.006759098485054
   1         0.018307818159153         0.027505803895402         0.022648764965747
   6         0.011322451948557         0.013741745270055         0.010069457907863
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5460000000E+03, Etot,Ep,Ek (eV) =   -0.2193382725E+03  -0.2195924603E+03   0.2541878165E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5460000000E+03   0.39330E+03   0.30000E+03   0.43463E+03   0.10000E+03   0.23778E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.988528396764793         0.918997821274462         0.772810734294173     1  1  1
   1         0.859374609310039         0.972247648389409         0.893843889767242     1  1  1
   1         0.987240831849422         0.842094558783461         0.940165596490103     1  1  1
   1         0.855902738004152         0.815601401298717         0.813642758681727     1  1  1
   6         0.922653618366461         0.884815674819434         0.861224514394461     1  1  1
 Force (eV/Angstrom)
   1         0.636821709419573         0.195462216168449        -1.321770013311916
   1        -0.775617972947481         0.682278379499701         0.000273835295120
   1         0.494174486879040        -0.139714246949708         0.243914293439240
   1         0.441123361833100         0.873451436073744        -0.115666726519786
   6        -0.801638719682387        -1.607840094319573         1.198080974526250
 Velocity (bohr/fs)
   1         0.039784808664544         0.029739722093487         0.058057146987609
   1         0.046754300846955         0.004611925847840         0.049091315077073
   1        -0.014667609086551        -0.004473856644951         0.001296486877640
   1         0.011615332329577         0.012333685358954         0.026452940018907
   6         0.012382660211557         0.016113092185149         0.008079739084232
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5470000000E+03, Etot,Ep,Ek (eV) =   -0.2193408447E+03  -0.2196561593E+03   0.3153146162E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5470000000E+03   0.48788E+03   0.30000E+03   0.43517E+03   0.10000E+03   0.23826E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.990328936656304         0.920478031791753         0.776515582522404     1  1  1
   1         0.862219949473657         0.972165164013253         0.896441559228312     1  1  1
   1         0.986228144544364         0.841924679426956         0.940117466758837     1  1  1
   1         0.856306274217421         0.815836039820117         0.815097945832429     1  1  1
   6         0.923341078669306         0.885732922485503         0.861603954366255     1  1  1
 Force (eV/Angstrom)
   1         0.525916818548647         0.149512433583968        -0.953126529780940
   1        -0.510287231820984         0.432288449564013        -0.016515605847441
   1         0.292115015693877        -0.029856374618738         0.034175863166924
   1         0.407706908847197         0.727196882014667        -0.030874435281060
   6        -0.718577845691621        -1.279228898168873         0.972350911915318
 Velocity (bohr/fs)
   1         0.029268781594123         0.026619706141367         0.078631741407710
   1         0.058384270627840        -0.005468427270507         0.049238208720563
   1        -0.021778960001097        -0.002940227885028        -0.001218613073506
   1         0.003938350884519        -0.002142880643082         0.027778285990818
   6         0.013536529133809         0.018304424172122         0.006432346233324
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5480000000E+03, Etot,Ep,Ek (eV) =   -0.2193435207E+03  -0.2197096574E+03   0.3661366079E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5480000000E+03   0.56651E+03   0.30000E+03   0.43648E+03   0.10000E+03   0.23883E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.991626071205531         0.921815129643411         0.781132759411824     1  1  1
   1         0.865553734405607         0.971668894971457         0.899055037357069     1  1  1
   1         0.984935845988487         0.841783378465274         0.940036624036678     1  1  1
   1         0.856319555111293         0.815374608578416         0.816582685861290     1  1  1
   6         0.924086262912298         0.886752931644699         0.861905284602023     1  1  1
 Force (eV/Angstrom)
   1         0.208990041147013         0.012209533429341        -0.335934692534868
   1        -0.128660030118556         0.042884284664819        -0.102337668730800
   1         0.057051795274970         0.109696760314953        -0.208412291555483
   1         0.215047995424912         0.390285176639062        -0.035672393937058
   6        -0.351956246915224        -0.558919505669735         0.688925945245415
 Velocity (bohr/fs)
   1         0.022622145015991         0.025157062097082         0.090290254807959
   1         0.064163030462064        -0.009765979313448         0.050313140205853
   1        -0.024936890651814        -0.003662319427622         0.000357214125399
   1        -0.001693962205688        -0.012249599648985         0.028380148095389
   6         0.014349081797559         0.019699608493873         0.005171410271701
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5490000000E+03, Etot,Ep,Ek (eV) =   -0.2193433427E+03  -0.2197129075E+03   0.3695647531E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5490000000E+03   0.57182E+03   0.30000E+03   0.43783E+03   0.10000E+03   0.23940E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.992723161376091         0.923140540581591         0.786071491560396     1  1  1
   1         0.869010672171267         0.971131577274743         0.901766472667149     1  1  1
   1         0.983588937696782         0.841537076231098         0.940155272673735     1  1  1
   1         0.856126992978424         0.814539598025303         0.818101571353933     1  1  1
   6         0.924859720085568         0.887817839260319         0.862151272858817     1  1  1
 Force (eV/Angstrom)
   1        -0.283275945388066        -0.202565572224657         0.437748095084852
   1         0.281286651797554        -0.381936576841080        -0.226894965967534
   1        -0.146973893181565         0.233027083847188        -0.401421530033584
   1        -0.046793976536076        -0.035360053411955        -0.065530847229038
   6         0.200124129658843         0.380224318068863         0.263327335706399
 Velocity (bohr/fs)
   1         0.023294000778193         0.026878678100026         0.089369435146793
   1         0.062782646440518        -0.006699526282908         0.053290782397691
   1        -0.024123618197975        -0.006761978668454         0.005872666501004
   1        -0.003215683362063        -0.015459609564414         0.029295449341643
   6         0.014464324826409         0.019835241026911         0.004448634654049
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5500000000E+03, Etot,Ep,Ek (eV) =   -0.2193399027E+03  -0.2196705497E+03   0.3306470031E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5500000000E+03   0.51160E+03   0.30000E+03   0.43857E+03   0.10000E+03   0.23991E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.994091402076961         0.924659846424105         0.790591213093851     1  1  1
   1         0.872198363549982         0.970959847645217         0.904695090873795     1  1  1
   1         0.982382712190633         0.841067721463198         0.940658160292318     1  1  1
   1         0.855979221840907         0.813738433964948         0.819683182694877     1  1  1
   6         0.925617101125470         0.888852203148617         0.862376107817527     1  1  1
 Force (eV/Angstrom)
   1        -0.774531984224543        -0.409899365476274         1.127900578385158
   1         0.590739079841326        -0.674714622058536        -0.311545741467136
   1        -0.265259648604437         0.286799208834147        -0.465649287578348
   1        -0.275612518029087        -0.428868263952538        -0.059828336719120
   6         0.731234442480253         1.219462172874538        -0.285289302492525
 Velocity (bohr/fs)
   1         0.032861015679256         0.032417926787176         0.075209412547603
   1         0.054895880861293         0.002857026926899         0.058160541951539
   1        -0.020395300110561        -0.011463385936093         0.013714618901009
   1        -0.000299778072117        -0.011261040896709         0.030429221501260
   6         0.013757408630163         0.018621053147837         0.004465304141492
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5510000000E+03, Etot,Ep,Ek (eV) =   -0.2193378010E+03  -0.2196331141E+03   0.2953130681E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5510000000E+03   0.45693E+03   0.30000E+03   0.43875E+03   0.10000E+03   0.24037E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.996201021499477         0.926571506196179         0.794031312990010     1  1  1
   1         0.874820601993557         0.971433951982740         0.907921919339343     1  1  1
   1         0.981430392092125         0.840323843712199         0.941606765428823     1  1  1
   1         0.856095265833620         0.813347780783110         0.821322061465312     1  1  1
   6         0.926315741510559         0.889788606653221         0.862623860296894     1  1  1
 Force (eV/Angstrom)
   1        -0.958632713695817        -0.458555474304642         1.415497194373843
   1         0.696335227116466        -0.693277951767327        -0.265454185227067
   1        -0.287020141582811         0.243275297381323        -0.375035726042138
   1        -0.397983152052955        -0.699101964433170         0.011786562377055
   6         0.954786879362618         1.602346372221521        -0.781778653349511
 Velocity (bohr/fs)
   1         0.048536084873597         0.040272396545336         0.052206442244452
   1         0.043255337499182         0.015229410392703         0.063379038374247
   1        -0.015400377275928        -0.016257479984428         0.021317933101303
   1         0.005792348515861        -0.001059464900891         0.030863720391028
   6         0.012477691220262         0.016479254894290         0.005275225951464
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5520000000E+03, Etot,Ep,Ek (eV) =   -0.2193398107E+03  -0.2196301076E+03   0.2902969380E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5520000000E+03   0.44917E+03   0.30000E+03   0.43886E+03   0.10000E+03   0.24082E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.999228240079011         0.928922093318276         0.796116504991036     1  1  1
   1         0.876776311318863         0.972571659027569         0.911402839422161     1  1  1
   1         0.980752806452605         0.839347103881061         0.942914353167477     1  1  1
   1         0.856592257607077         0.813626305028737         0.822949658188362     1  1  1
   6         0.926937683092578         0.890596292376393         0.862934413688457     1  1  1
 Force (eV/Angstrom)
   1        -0.649921757609648        -0.258104008507185         1.170380983777177
   1         0.594271359866553        -0.429459076952862        -0.056129184635413
   1        -0.239424164710390         0.114735472413541        -0.165159703880693
   1        -0.381531494096744        -0.800788324926400         0.150522350123538
   6         0.687284556830433         1.371862363431071        -1.100489810635416
 Velocity (bohr/fs)
   1         0.063084155620039         0.046754000397143         0.028819271123732
   1         0.031582847528721         0.025383656341375         0.066287499168765
   1        -0.010639115442004        -0.019495397070777         0.026203562697076
   1         0.012842426348083         0.012505826440343         0.029395767900790
   6         0.011231332483292         0.014221782435084         0.006703898111336
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5530000000E+03, Etot,Ep,Ek (eV) =   -0.2193420132E+03  -0.2196308783E+03   0.2888650963E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5530000000E+03   0.44695E+03   0.30000E+03   0.43894E+03   0.10000E+03   0.24127E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.002877561001174         0.931519736499744         0.797081413291370     1  1  1
   1         0.878163186625610         0.974120442474607         0.914937486121826     1  1  1
   1         0.980304396605407         0.838260539743635         0.944380031072354     1  1  1
   1         0.857454449704242         0.814671340453675         0.824433175557961     1  1  1
   6         0.927504414549682         0.891293775285172         0.863333370317529     1  1  1
 Force (eV/Angstrom)
   1        -0.009925809790317         0.108739328958262         0.626259497705034
   1         0.378558016574136        -0.021268107931545         0.253816433483138
   1        -0.165837717307769        -0.056291702570619         0.092537686039143
   1        -0.228769563720210        -0.727925035090149         0.339487157835993
   6         0.031113024082806         0.697031078953620        -1.310889857683299
 Velocity (bohr/fs)
   1         0.069051941768189         0.048104882797373         0.012570114942337
   1         0.022784394728308         0.029460118214451         0.064499578316093
   1        -0.006973850363569        -0.020023973574421         0.026860369956112
   1         0.018362104496467         0.026331799081793         0.024964029271237
   6         0.010686057118375         0.012651458902903         0.008534174219621
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5540000000E+03, Etot,Ep,Ek (eV) =   -0.2193413526E+03  -0.2196010593E+03   0.2597067218E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5540000000E+03   0.40184E+03   0.30000E+03   0.43857E+03   0.10000E+03   0.24167E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.006536382866259         0.934013294857941         0.797446868663633     1  1  1
   1         0.879187707808689         0.975689583664115         0.918229180810701     1  1  1
   1         0.980014725916000         0.837227857784533         0.945757132297665     1  1  1
   1         0.858535619054971         0.816413142626742         0.825591737263729     1  1  1
   6         0.928068646672370         0.891935265123022         0.863837631790240     1  1  1
 Force (eV/Angstrom)
   1         0.649500859948478         0.473644685350762         0.067851835359166
   1         0.157339731441562         0.364537249885998         0.561743035767958
   1        -0.104274197131338        -0.214051983585525         0.320470890866837
   1         0.027909265867095        -0.515340538846682         0.555461407821807
   6        -0.726089435223593        -0.105899276995541        -1.505236817519303
 Velocity (bohr/fs)
   1         0.063267504098628         0.042837691668379         0.006292440819726
   1         0.017937634180209         0.026355527197293         0.057123504289227
   1        -0.004530907142922        -0.017578934166548         0.023125042304547
   1         0.020178723004230         0.037576127980130         0.016869945247430
   6         0.011213555437219         0.012202780319357         0.010671659842166
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5550000000E+03, Etot,Ep,Ek (eV) =   -0.2193383089E+03  -0.2195522012E+03   0.2138922859E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5550000000E+03   0.33095E+03   0.30000E+03   0.43749E+03   0.10000E+03   0.24200E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.009573505270167         0.936053482537467         0.797747376547628     1  1  1
   1         0.880061624069911         0.976909791348207         0.920983177454520     1  1  1
   1         0.979824866044667         0.836400065473874         0.946827480149023     1  1  1
   1         0.859590073775094         0.818648226572136         0.826218613671999     1  1  1
   6         0.928691206147274         0.892585261935535         0.864462810155228     1  1  1
 Force (eV/Angstrom)
   1         1.114364050427517         0.723212105447378        -0.325159086666088
   1        -0.000093883125408         0.611332775959883         0.780550392966943
   1        -0.076800275131668        -0.313884131524580         0.465278103258076
   1         0.314609847298800        -0.242047409478020         0.754885867051948
   6        -1.347389255187713        -0.769928163570971        -1.674909784299748
 Velocity (bohr/fs)
   1         0.047314776378758         0.032013092578639         0.008619576246198
   1         0.016515472999661         0.017529574188804         0.044983548750220
   1        -0.002893235382438        -0.012804180131647         0.016018579850591
   1         0.017080915389234         0.044426087774023         0.005018916763577
   6         0.012787359246697         0.012867547489998         0.013085442467368
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5560000000E+03, Etot,Ep,Ek (eV) =   -0.2193366742E+03  -0.2195273116E+03   0.1906373483E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5560000000E+03   0.29497E+03   0.30000E+03   0.43607E+03   0.10000E+03   0.24230E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.011543963143776         0.937401414665078         0.798359125326658     1  1  1
   1         0.880935630195661         0.977544833898808         0.922990034581437     1  1  1
   1         0.979708519070102         0.835872721719136         0.947452465778511     1  1  1
   1         0.860343385287244         0.821114997268589         0.826122916538436     1  1  1
   6         0.929422002491971         0.893297107700807         0.865222535379293     1  1  1
 Force (eV/Angstrom)
   1         1.322717849241901         0.822972181481085        -0.519826117072344
   1        -0.071911580795389         0.682310400501089         0.870998306644973
   1        -0.083667024848802        -0.337290344265320         0.512102847513900
   1         0.505220446501255        -0.043987352890098         0.869982226224520
   6        -1.673095651353065        -1.116871229924322        -1.738093550680055
 Velocity (bohr/fs)
   1         0.025273346931555         0.018029109571202         0.016261782178899
   1         0.017166704028474         0.005829620729017         0.030046630074629
   1        -0.001441938784001        -0.006914835063724         0.007178961751420
   1         0.009666215217719         0.047013040241661        -0.009676697464169
   6         0.015079956066895         0.014299658698537         0.015675967113313
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5570000000E+03, Etot,Ep,Ek (eV) =   -0.2193374279E+03  -0.2195538540E+03   0.2164261146E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5570000000E+03   0.33487E+03   0.30000E+03   0.43505E+03   0.10000E+03   0.24263E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.012248321116874         0.937961601320217         0.799468449454418     1  1  1
   1         0.881878469780748         0.977526771835536         0.924163175833105     1  1  1
   1         0.979672257815932         0.835668230847621         0.947587268740048     1  1  1
   1         0.860613101936424         0.823623872472175         0.825194476117482     1  1  1
   6         0.930287199964975         0.894098672636261         0.866121883065544     1  1  1
 Force (eV/Angstrom)
   1         1.255140280430810         0.763306369441190        -0.506586309115659
   1        -0.046019692575214         0.559349783630912         0.812564898230864
   1        -0.126771420335519        -0.268536052272802         0.448309032411894
   1         0.505503841454191        -0.010157134310820         0.841481550028234
   6        -1.591274832831537        -1.035509087401997        -1.603117701228833
 Velocity (bohr/fs)
   1         0.001958710645516         0.003682506460117         0.025544850211461
   1         0.018233296760532        -0.005400188720415         0.014820166160875
   1         0.000461306299038        -0.001435626597911        -0.001507184862903
   1         0.000525033673280         0.047502733220282        -0.025155499420245
   6         0.017557665978897         0.015933350116982         0.018212000408877
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5580000000E+03, Etot,Ep,Ek (eV) =   -0.2193408085E+03  -0.2196183209E+03   0.2775123636E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5580000000E+03   0.42939E+03   0.30000E+03   0.43500E+03   0.10000E+03   0.24306E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.011751264150957         0.937791154364445         0.801062675843034     1  1  1
   1         0.882865359219872         0.976973302537976         0.924558533419573     1  1  1
   1         0.979757341626220         0.835720781543407         0.947292952202168     1  1  1
   1         0.860398952458191         0.826142470041531         0.823460573135193     1  1  1
   6         0.931280225833688         0.894983420855113         0.867150010494711     1  1  1
 Force (eV/Angstrom)
   1         0.907154659860479         0.543588936232367        -0.285905858034313
   1         0.073689268946496         0.256346990831545         0.606625030058279
   1        -0.196817829586491        -0.114150208691339         0.286994919485713
   1         0.300451612072800        -0.140882661529016         0.651707963879366
   6        -1.090818014846459        -0.539172322175487        -1.267339998123279
 Velocity (bohr/fs)
   1        -0.017597493590763        -0.008137301761671         0.032712299197097
   1         0.017983047880712        -0.012777504561571         0.001984744142104
   1         0.003387908652039         0.002025460295640        -0.008157412817983
   1        -0.006764179819674         0.048868765688939        -0.038660187681465
   6         0.019593417761913         0.017128558735507         0.020390724156113
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5590000000E+03, Etot,Ep,Ek (eV) =   -0.2193433297E+03  -0.2196717244E+03   0.3283947685E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5590000000E+03   0.50812E+03   0.30000E+03   0.43573E+03   0.10000E+03   0.24357E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.010385882602246         0.937100386390493         0.802930570103162     1  1  1
   1         0.883781713604120         0.976174458990893         0.924373232106907     1  1  1
   1         0.980030818626031         0.835882596333535         0.946723925347787     1  1  1
   1         0.859897211974535         0.828795919895407         0.821102858061230     1  1  1
   6         0.932360877996723         0.895911481223151         0.868279944372038     1  1  1
 Force (eV/Angstrom)
   1         0.315829584256209         0.190672862481966         0.130687961988378
   1         0.263064326254537        -0.165491273407007         0.295378453165741
   1        -0.271726647565415         0.092713873661480         0.069258318127416
   1        -0.027172949611217        -0.341104645122463         0.340832690775103
   6        -0.273977592823540         0.235573483596170        -0.831677664930189
 Velocity (bohr/fs)
   1        -0.028658394307886        -0.014778104286336         0.034116119193915
   1         0.014937384700200        -0.013599220846838        -0.006173145889951
   1         0.007625513484861         0.002219334562332        -0.011379434451007
   1        -0.009235763708131         0.053227950013211        -0.047636913008593
   6         0.020629319667461         0.017358995156638         0.021983912458241
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5600000000E+03, Etot,Ep,Ek (eV) =   -0.2193423294E+03  -0.2196766187E+03   0.3342893079E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5600000000E+03   0.51724E+03   0.30000E+03   0.43654E+03   0.10000E+03   0.24409E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.008718190318532         0.936227107163399         0.804673370401818     1  1  1
   1         0.884446263933943         0.975534022986973         0.923905195794952     1  1  1
   1         0.980564391217389         0.835955665798055         0.946088604725811     1  1  1
   1         0.859421481322696         0.831775873665066         0.818418899385029     1  1  1
   6         0.933463539001618         0.896820617782518         0.869476687589564     1  1  1
 Force (eV/Angstrom)
   1        -0.443648911978872        -0.256387066262560         0.665616471957155
   1         0.455960047643567        -0.608064779561269        -0.058282044344221
   1        -0.327551609558873         0.301293730011986        -0.152628133706671
   1        -0.336382467187308        -0.477781809668498         0.002137448080192
   6         0.646149416492077         1.038984175165320        -0.455071711438775
 Velocity (bohr/fs)
   1        -0.027502372142865        -0.014183772603635         0.026914191346645
   1         0.008434392326310        -0.006603033657860        -0.008317490635991
   1         0.013045499339845        -0.001344144695057        -0.010625422077289
   1        -0.005947699786028         0.060634113926288        -0.050738799785193
   6         0.020346835243300         0.016391585311514         0.022960576013906
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5610000000E+03, Etot,Ep,Ek (eV) =   -0.2193387021E+03  -0.2196497760E+03   0.3110738942E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5610000000E+03   0.48132E+03   0.30000E+03   0.43699E+03   0.10000E+03   0.24457E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.007475156886772         0.935599240545859         0.805779045444013     1  1  1
   1         0.884674371245107         0.975475624004288         0.923492946808002     1  1  1
   1         0.981411494816522         0.835740338185442         0.945599379104377     1  1  1
   1         0.859267734538001         0.835213158151199         0.815732894752616     1  1  1
   6         0.934514294300726         0.897646291901872         0.870709987086121     1  1  1
 Force (eV/Angstrom)
   1        -1.057045841292660        -0.623700940452429         1.085011183608660
   1         0.548948876856876        -0.888919429255657        -0.316626450244987
   1        -0.324127315831207         0.437418421793775        -0.296626105242941
   1        -0.547101060969147        -0.495753017542086        -0.297345070124520
   6         1.377240804702031         1.569096165113641        -0.169355611453310
 Velocity (bohr/fs)
   1        -0.013929805077922        -0.006224090284395         0.011081183861870
   1        -0.000654193971609         0.006935974541533        -0.004926747331974
   1         0.018939406745322        -0.008025197054449        -0.006562281805717
   1         0.002042692271075         0.069438946956835        -0.048068886240454
   6         0.018811049390809         0.014412010216801         0.023434526435511
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5620000000E+03, Etot,Ep,Ek (eV) =   -0.2193380363E+03  -0.2196448079E+03   0.3067715929E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5620000000E+03   0.47466E+03   0.30000E+03   0.43737E+03   0.10000E+03   0.24504E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.007243923239269         0.935568377816268         0.805846152395207     1  1  1
   1         0.884377027025717         0.976268094919206         0.923383771312790     1  1  1
   1         0.982568851704036         0.835106315519585         0.945394082729495     1  1  1
   1         0.859637670562349         0.839124975317562         0.813331507556882     1  1  1
   6         0.935454414730899         0.898345919255853         0.871956891056067     1  1  1
 Force (eV/Angstrom)
   1        -1.220906141185237        -0.752236338675072         1.096320633033299
   1         0.450636785518293        -0.879509668200674        -0.395740607744969
   1        -0.239168717208384         0.448267965312047        -0.313663375192465
   1        -0.614313290302835        -0.381690228649959        -0.504144891475104
   6         1.626382341085061         1.560287719808845         0.124124335906075
 Velocity (bohr/fs)
   1         0.006672423313629         0.006220146598157        -0.008647193483174
   1        -0.009694635680469         0.022929981632248         0.001516035018233
   1         0.024033962563005        -0.016035512184355        -0.001042708365361
   1         0.012546743237110         0.077374709561896        -0.040820059500722
   6         0.016531250919314         0.012036757313462         0.023468857704066
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5630000000E+03, Etot,Ep,Ek (eV) =   -0.2193411866E+03  -0.2196725165E+03   0.3313298689E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5630000000E+03   0.51266E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.24555E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.008181335758275         0.936257552511213         0.804863865898504     1  1  1
   1         0.883648335191536         0.977902428748461         0.923653397044447     1  1  1
   1         0.983955139870610         0.834043212663565         0.945489023603512     1  1  1
   1         0.860595624655842         0.843402144747672         0.811412685707421     1  1  1
   6         0.936263886550799         0.898920207434002         0.873193824017611     1  1  1
 Force (eV/Angstrom)
   1        -0.880745361676747        -0.609184939978990         0.621085369148434
   1         0.160476027732510        -0.584937615516701        -0.303990200710938
   1        -0.078478705255683         0.323891567503689        -0.203419650162322
   1        -0.533070460178090        -0.156606931884907        -0.589611730417485
   6         1.338568760081869         1.021482204043310         0.481382915766121
 Velocity (bohr/fs)
   1         0.025680156836751         0.018533098028080        -0.024179738053968
   1        -0.015221655498463         0.036174719729717         0.007844532738686
   1         0.026906825905135        -0.023019068981052         0.003633888273943
   1         0.022923898797013         0.082243170850443        -0.030927917830339
   6         0.014280805154180         0.010077152249690         0.023009267922047
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5640000000E+03, Etot,Ep,Ek (eV) =   -0.2193433658E+03  -0.2196855158E+03   0.3421500168E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5640000000E+03   0.52940E+03   0.30000E+03   0.43903E+03   0.10000E+03   0.24608E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.009961793992157         0.937529836440182         0.803287079127581     1  1  1
   1         0.882766036386025         0.980096662375875         0.924214000903523     1  1  1
   1         0.985416547520128         0.832670082176462         0.945778676901633     1  1  1
   1         0.862063831526966         0.847829217667021         0.810058237699024     1  1  1
   6         0.936965830058420         0.899412439119650         0.874392087099777     1  1  1
 Force (eV/Angstrom)
   1        -0.305487240129150        -0.326078401646424        -0.094091156813646
   1        -0.222592188738733        -0.140547971747463        -0.133612630248126
   1         0.123035279105146         0.106639245832343        -0.018482092792756
   1        -0.322443695261469         0.142685282942805        -0.547262465398339
   6         0.732625591021872         0.211345132641889         0.795247248893029
 Velocity (bohr/fs)
   1         0.036408668752672         0.026991796507515        -0.028945973342096
   1        -0.014659865194848         0.042736148538825         0.011802295473614
   1         0.026503847827523        -0.026912871051586         0.005640809589234
   1         0.030661330559468         0.082369080875456        -0.020645812669729
   6         0.012708735195124         0.009141416392902         0.022040285011479
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5650000000E+03, Etot,Ep,Ek (eV) =   -0.2193423604E+03  -0.2196506069E+03   0.3082465635E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5650000000E+03   0.47694E+03   0.30000E+03   0.43941E+03   0.10000E+03   0.24656E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.012034663313224         0.939114241228577         0.801800356011844     1  1  1
   1         0.882096801877014         0.982425427924172         0.924902498204093     1  1  1
   1         0.986760186323688         0.831194877056725         0.946086021180382     1  1  1
   1         0.863840680132020         0.852119712840298         0.809227626995304     1  1  1
   6         0.937608921159139         0.899887693279676         0.875526467326560     1  1  1
 Force (eV/Angstrom)
   1         0.211798190112808        -0.051259773928049        -0.751717731631615
   1        -0.571877024207988         0.284771138223716         0.012510383332178
   1         0.319022060411706        -0.132744175010470         0.171987909930559
   1        -0.036949171952399         0.448617777827507        -0.398089065747974
   6         0.085147023066456        -0.557031570748757         0.963066809241870
 Velocity (bohr/fs)
   1         0.037256010233559         0.030404514305710        -0.021296317849184
   1        -0.007474535433253         0.041431766954862         0.012897567089910
   1         0.022505797675043        -0.026676773136788         0.004252473957741
   1         0.033911747596169         0.077021224204061        -0.012095874697027
   6         0.012088032575276         0.009403797981723         0.020705696247317
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5660000000E+03, Etot,Ep,Ek (eV) =   -0.2193391876E+03  -0.2195866459E+03   0.2474583065E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5660000000E+03   0.38288E+03   0.30000E+03   0.43885E+03   0.10000E+03   0.24694E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.013904800307375         0.940747711654596         0.801033173912187     1  1  1
   1         0.881974965623701         0.984481611749935         0.925579020618937     1  1  1
   1         0.987798458567645         0.829846734096821         0.946228739363114     1  1  1
   1         0.865652896327343         0.855980792984360         0.808778065452467     1  1  1
   6         0.938245172330555         0.900407694236785         0.876583483616804     1  1  1
 Force (eV/Angstrom)
   1         0.537963089425092         0.143040672555315        -1.191984339670619
   1        -0.807022280352222         0.588426211489541         0.084804832269250
   1         0.463951204681003        -0.327335599969344         0.302486274936691
   1         0.259594664285810         0.717450188691896        -0.200645900595093
   6        -0.446240853015602        -1.126616941095112         1.000296067518512
 Velocity (bohr/fs)
   1         0.030475027474046         0.029574430506734        -0.003717108846481
   1         0.004996490567303         0.033534405040270         0.012017429881920
   1         0.015424439439225        -0.022515724670719        -0.000038760272709
   1         0.031898099670890         0.066475085061930        -0.006680802466580
   6         0.012362108623311         0.010681714390518         0.019215472118599
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5670000000E+03, Etot,Ep,Ek (eV) =   -0.2193373053E+03  -0.2195399558E+03   0.2026504901E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5670000000E+03   0.31355E+03   0.30000E+03   0.43759E+03   0.10000E+03   0.24726E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.015260001319986         0.942244264157118         0.801406954153617     1  1  1
   1         0.882625607665323         0.985974556508310         0.926174368208960     1  1  1
   1         0.988392638691407         0.828811915381232         0.946081918969783     1  1  1
   1         0.867216629613923         0.859155132858722         0.808520561312444     1  1  1
   6         0.938917270390996         0.901018197244946         0.877560145314046     1  1  1
 Force (eV/Angstrom)
   1         0.655336462900708         0.242208544669045        -1.383247408628131
   1        -0.891962438212247         0.723090332421451         0.066130164706802
   1         0.531643157720180        -0.432362590928190         0.338645379130014
   1         0.472653155476764         0.885534783277313        -0.044183644076024
   6        -0.762972575914055        -1.421889673919955         1.016783191075685
 Velocity (bohr/fs)
   1         0.019682600721570         0.026090163752222         0.019573773949876
   1         0.020362429566397         0.021672801466186         0.010652345234000
   1         0.006420095801912        -0.015644870606230        -0.005837276162305
   1         0.025275511952621         0.051977385920437        -0.004466517777916
   6         0.013279921142785         0.012616072065732         0.017684476388634
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5680000000E+03, Etot,Ep,Ek (eV) =   -0.2193377774E+03  -0.2195408586E+03   0.2030811367E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5680000000E+03   0.31422E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.24757E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.015987917057089         0.943508975670661         0.803104772932403     1  1  1
   1         0.884130032359783         0.986775362275391         0.926706416286541     1  1  1
   1         0.988477932245383         0.828190952299082         0.945610948659619     1  1  1
   1         0.868327941310012         0.861481842604219         0.808305349568642     1  1  1
   6         0.939650658656206         0.901742921801856         0.878455127994303     1  1  1
 Force (eV/Angstrom)
   1         0.572901167659189         0.245773215267101        -1.328093733603164
   1        -0.816552256476441         0.674141610247482        -0.043742135815260
   1         0.511558568215009        -0.424123209231125         0.268181315729273
   1         0.530375989131446         0.915231353640370        -0.006850989276780
   6        -0.796351189836801        -1.411985379953626         1.104429218599317
 Velocity (bohr/fs)
   1         0.008574187384267         0.021676764459152         0.044095655837349
   1         0.035814559471263         0.009035971620668         0.010449863668099
   1        -0.003014817831692        -0.007898651105235        -0.011325531515247
   1         0.016203926739433         0.035690916531300        -0.004004950905435
   6         0.014463473061643         0.014767028994297         0.016074441915409
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5690000000E+03, Etot,Ep,Ek (eV) =   -0.2193403268E+03  -0.2195823969E+03   0.2420701062E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5690000000E+03   0.37455E+03   0.30000E+03   0.43574E+03   0.10000E+03   0.24795E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.016167454232739         0.944538434107687         0.806073837385351     1  1  1
   1         0.886416057401799         0.986930882559893         0.927280334150513     1  1  1
   1         0.988073564113237         0.827975958149247         0.944883276334464     1  1  1
   1         0.868931579364698         0.862932496789980         0.808096695562642     1  1  1
   6         0.940448018457268         0.902581072287563         0.879261390981220     1  1  1
 Force (eV/Angstrom)
   1         0.293197639067405         0.150493284141466        -1.032457589535763
   1        -0.589870250512138         0.449380759200116        -0.236933027256897
   1         0.411692387603306        -0.304687501391395         0.103967462447365
   1         0.423067124063523         0.806883884897160        -0.106271388122986
   6        -0.538464837884265        -1.099824906253058         1.266955676144752
 Velocity (bohr/fs)
   1         0.000741026034474         0.018092855321675         0.065444928281794
   1         0.048534510518026        -0.001125377098016         0.012988342906436
   1        -0.011364874022866        -0.001307149251837        -0.014691315422286
   1         0.007580806968916         0.020115780736591        -0.002981850737691
   6         0.015476619981886         0.016673533563357         0.014274522486120
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5700000000E+03, Etot,Ep,Ek (eV) =   -0.2193427073E+03  -0.2196261825E+03   0.2834751945E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5700000000E+03   0.43861E+03   0.30000E+03   0.43577E+03   0.10000E+03   0.24838E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.016066343875081         0.945423841013097         0.810031165852535     1  1  1
   1         0.889266703739215         0.986656257492655         0.928081043300632     1  1  1
   1         0.987275125778375         0.828052609580078         0.944056086796371     1  1  1
   1         0.869130259367300         0.863610805152347         0.807989764077440     1  1  1
   6         0.941288633574729         0.903507572598470         0.879965878392873     1  1  1
 Force (eV/Angstrom)
   1        -0.178779296043935        -0.045363084952871        -0.515027925473110
   1        -0.247255164057793         0.089793361427854        -0.490653920300513
   1         0.255930876051299        -0.103362950632102        -0.118904547277284
   1         0.208144735236897         0.596479731917490        -0.284464791887676
   6        -0.041634533762548        -0.532547022395114         1.407207655758865
 Velocity (bohr/fs)
   1        -0.000293795091381         0.017142037924648         0.079440679841996
   1         0.056105631031542        -0.006001769779441         0.019568776815312
   1        -0.017402985037991         0.002383336180924        -0.014556221603129
   1         0.001872007578589         0.007423494870865         0.000552041145607
   6         0.015916924772669         0.017912530217469         0.012244789333627
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5710000000E+03, Etot,Ep,Ek (eV) =   -0.2193422386E+03  -0.2196376985E+03   0.2954598166E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5710000000E+03   0.45716E+03   0.30000E+03   0.43599E+03   0.10000E+03   0.24884E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.016136360299346         0.946352669270520         0.814481476859854     1  1  1
   1         0.892354021668229         0.986295682601700         0.929351404296784     1  1  1
   1         0.986231711497289         0.828228199587709         0.943342712185296     1  1  1
   1         0.869129704114457         0.863718165651818         0.808155121081363     1  1  1
   6         0.942132593227997         0.904476852842867         0.880557323674182     1  1  1
 Force (eV/Angstrom)
   1        -0.774963661039077        -0.310249117537047         0.133775440751139
   1         0.128564127317151        -0.296657732072213        -0.744910449304651
   1         0.086728457153250         0.116344230412511        -0.339860500734365
   1        -0.031456148321540         0.333965960613856        -0.455646173753619
   6         0.586344478722479         0.163718400679203         1.406561957999949
 Velocity (bohr/fs)
   1         0.008332036523947         0.020358261914826         0.082888799392147
   1         0.057179095207157        -0.004130849302244         0.030743454565709
   1        -0.020502060829526         0.002265931032392        -0.010407063776319
   1         0.000274002594371        -0.000991631879355         0.007245744641783
   6         0.015503481128226         0.018192477097360         0.010109092758781
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5720000000E+03, Etot,Ep,Ek (eV) =   -0.2193391227E+03  -0.2196255865E+03   0.2864637486E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5720000000E+03   0.44324E+03   0.30000E+03   0.43606E+03   0.10000E+03   0.24928E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.016948168644469         0.947578466663933         0.818803738584159     1  1  1
   1         0.895318278561287         0.986219067230363         0.931334790407320     1  1  1
   1         0.985105281105824         0.828292425392737         0.942954650600287     1  1  1
   1         0.869159258553021         0.863505855353961         0.808756620665194     1  1  1
   6         0.942929451354551         0.905432981455582         0.881035778694572     1  1  1
 Force (eV/Angstrom)
   1        -1.286294529408203        -0.534228172818628         0.697528181932081
   1         0.416786231639023        -0.544015936375122        -0.897003377783402
   1        -0.053642179503572         0.273775932288814        -0.492215300062506
   1        -0.220352311957343         0.070682332538776        -0.543266492269393
   6         1.136742928714605         0.739704726405457         1.237101041496783
 Velocity (bohr/fs)
   1         0.026974445292965         0.027995874182869         0.075370332265104
   1         0.052246843458633         0.003472362290160         0.045593233632657
   1        -0.020801299379771        -0.001262389473898        -0.002881612924430
   1         0.002551405915202        -0.004651347544087         0.016280099644399
   6         0.014195629960799         0.017506764355024         0.008102509851118
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5730000000E+03, Etot,Ep,Ek (eV) =   -0.2193381520E+03  -0.2196341062E+03   0.2959541799E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5730000000E+03   0.45792E+03   0.30000E+03   0.43628E+03   0.10000E+03   0.24974E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.018991212643247         0.949315624992592         0.822458329298918     1  1  1
   1         0.897883589445780         0.986663181599928         0.934176784336615     1  1  1
   1         0.984030196780469         0.828094594039594         0.943037735407380     1  1  1
   1         0.869399733287555         0.863225888227971         0.809878132625214     1  1  1
   6         0.943634994001269         0.906329688988717         0.881414856386670     1  1  1
 Force (eV/Angstrom)
   1        -1.398917890796784        -0.546359103589870         0.910008509771803
   1         0.517592332128070        -0.506517289108768        -0.839547384159232
   1        -0.133521186462551         0.296967814213000        -0.522082000983270
   1        -0.312169018662668        -0.151197652510094        -0.511587409795459
   6         1.319805613861722         0.913387547013241         0.966349325134810
 Velocity (bohr/fs)
   1         0.051260014078623         0.037768909802942         0.060831466509797
   1         0.043796147077422         0.012973583391752         0.061298927030174
   1        -0.019108558513490        -0.006424303820174         0.006291883625900
   1         0.007367629506040        -0.003923151768308         0.025820397761842
   6         0.012331069947546         0.016252040624630         0.006430055440548
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5740000000E+03, Etot,Ep,Ek (eV) =   -0.2193415456E+03  -0.2196752432E+03   0.3336976673E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5740000000E+03   0.51632E+03   0.30000E+03   0.43708E+03   0.10000E+03   0.25026E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.022373294898275         0.951575755931846         0.825241863737883     1  1  1
   1         0.899953463150992         0.987592132164692         0.937822389451898     1  1  1
   1         0.983082918367006         0.827612506357525         0.943620554885690     1  1  1
   1         0.869939014879272         0.863090646852003         0.811489333878394     1  1  1
   6         0.944234515594434         0.907153023360669         0.881716306455069     1  1  1
 Force (eV/Angstrom)
   1        -0.976024560201312        -0.276913610673799         0.714765721010937
   1         0.435329211260516        -0.195353852856410        -0.551429135892679
   1        -0.152659872714853         0.173196533417124        -0.423210952818517
   1        -0.280665058833224        -0.300475825125593        -0.349959801501460
   6         0.968657692442388         0.601209688805951         0.615109214745827
 Velocity (bohr/fs)
   1         0.072739442604166         0.045214743875942         0.046136701192189
   1         0.035177744482840         0.019321438693107         0.073879181650915
   1        -0.016520282909851        -0.010676559067847         0.014841291814023
   1         0.012729332982151         0.000161868555314         0.033612393622060
   6         0.010594089342938         0.015102436864254         0.005229702870683
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5750000000E+03, Etot,Ep,Ek (eV) =   -0.2193441497E+03  -0.2197022379E+03   0.3580881872E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5750000000E+03   0.55406E+03   0.30000E+03   0.43825E+03   0.10000E+03   0.25081E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.026689623711839         0.954100947401678         0.827341227468198     1  1  1
   1         0.901606641586398         0.988708074606678         0.941995820191137     1  1  1
   1         0.982281765334527         0.826964635690179         0.944608470088357     1  1  1
   1         0.870746947871792         0.863243019658090         0.813435515165387     1  1  1
   6         0.944756224130886         0.907928062071546         0.881968344302218     1  1  1
 Force (eV/Angstrom)
   1        -0.222212672867692         0.153813705511472         0.316019680479725
   1         0.259715752164048         0.236002956486314        -0.119972402390481
   1        -0.134107215121762        -0.051229016186342        -0.233324250597228
   1        -0.129679418701029        -0.361791823312907        -0.079999356169071
   6         0.222948946663442         0.022395767480405         0.123056009406393
 Velocity (bohr/fs)
   1         0.083576526674785         0.046328082691088         0.036814083144250
   1         0.028891626430740         0.018953800514894         0.079951464096088
   1        -0.013926707152226        -0.011779656352455         0.020779120316076
   1         0.016440566015332         0.006151542373909         0.037501025530679
   6         0.009689640661262         0.014629110252674         0.004669423545331
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5760000000E+03, Etot,Ep,Ek (eV) =   -0.2193429492E+03  -0.2196768615E+03   0.3339122927E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5760000000E+03   0.51665E+03   0.30000E+03   0.43903E+03   0.10000E+03   0.25133E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.031218653550925         0.956478909046678         0.829138098504213     1  1  1
   1         0.903011221208259         0.989598116022305         0.946284088003769     1  1  1
   1         0.981608979158079         0.826365801219277         0.945819722271497     1  1  1
   1         0.871679009452438         0.863741698058952         0.815458271495912     1  1  1
   6         0.945260022997939         0.908701301712288         0.882210496960500     1  1  1
 Force (eV/Angstrom)
   1         0.535414888626380         0.559874324198620        -0.044439226853458
   1         0.090855062579700         0.610465441335340         0.322307265783335
   1        -0.107790411099650        -0.292151049747265        -0.013998011936030
   1         0.098926915004008        -0.347700733414992         0.246031856481728
   6        -0.618508503657257        -0.533751240674704        -0.503919381954121
 Velocity (bohr/fs)
   1         0.080743866622495         0.039873353222906         0.034357858177558
   1         0.025720997704446         0.011298180294497         0.078121509338807
   1        -0.011738939288319        -0.008674062117859         0.023015949616350
   1         0.016718697472734         0.012568327191258         0.035999396208300
   6         0.009989876752692         0.015017237314424         0.004958504995446
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5770000000E+03, Etot,Ep,Ek (eV) =   -0.2193396924E+03  -0.2196161982E+03   0.2765057592E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5770000000E+03   0.42783E+03   0.30000E+03   0.43892E+03   0.10000E+03   0.25176E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.035235186535440         0.958320961369389         0.830977506579197     1  1  1
   1         0.904328834750576         0.989903822513456         0.950263844672186     1  1  1
   1         0.981039369504763         0.826046612490837         0.947044373292137     1  1  1
   1         0.872516378610723         0.864573194123262         0.817245527179649     1  1  1
   6         0.945813507153871         0.909517418022349         0.882493129870735     1  1  1
 Force (eV/Angstrom)
   1         1.089827212737125         0.829589257702727        -0.257332233467357
   1        -0.014042945379427         0.822012827229349         0.671077554698653
   1        -0.095133879747344        -0.470921117365058         0.178503149811655
   1         0.319470049150534        -0.302495292060495         0.540379762718542
   6        -1.299756756329529        -0.881783602003488        -1.128934384227062
 Velocity (bohr/fs)
   1         0.066044869794901         0.027306781900830         0.037087136316607
   1         0.025026294394644        -0.001657423985977         0.069137149216340
   1        -0.009903653637708        -0.001772693174611         0.021528134048609
   1         0.012934636228182         0.018448822969555         0.028886940847889
   6         0.011445871062023         0.016091651118703         0.006197867372026
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5780000000E+03, Etot,Ep,Ek (eV) =   -0.2193374857E+03  -0.2195687426E+03   0.2312568754E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5780000000E+03   0.35782E+03   0.30000E+03   0.43811E+03   0.10000E+03   0.25211E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.038208541546351         0.959368934382409         0.833063231973765     1  1  1
   1         0.905659890140492         0.989422701821946         0.953601248758964     1  1  1
   1         0.980560821596590         0.826178187453374         0.948098161856852     1  1  1
   1         0.873047952396490         0.865694237394787         0.818515533652447     1  1  1
   6         0.946471401822397         0.910404368723102         0.882866450994106     1  1  1
 Force (eV/Angstrom)
   1         1.372113974253790         0.930887984769248        -0.308812617687760
   1        -0.036606466422565         0.834173236240076         0.870225021387421
   1        -0.104432129790860        -0.538851749062965         0.309579656178690
   1         0.421055066311981        -0.288931276554629         0.701877190485047
   6        -1.648006573361504        -0.941459294211493        -1.565565334795551
 Velocity (bohr/fs)
   1         0.043778608253348         0.011384692889945         0.042207457383915
   1         0.025484377250590        -0.016636283857019         0.055197317324682
   1        -0.008098740918159         0.007359883533661         0.017113820875922
   1         0.006237187082726         0.023797796669249         0.017651734106150
   6         0.013683271031051         0.017475521919467         0.008243036170744
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5790000000E+03, Etot,Ep,Ek (eV) =   -0.2193381618E+03  -0.2195673655E+03   0.2292037010E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5790000000E+03   0.35464E+03   0.30000E+03   0.43727E+03   0.10000E+03   0.25247E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.039868514895944         0.959525865374956         0.835444551492775     1  1  1
   1         0.907025985084402         0.988143114055982         0.956105677155854     1  1  1
   1         0.980182235678961         0.826825549018677         0.948855622091142     1  1  1
   1         0.873176494063296         0.867091844455566         0.819113706263205     1  1  1
   6         0.947261682193282         0.911366947611218         0.883365535248392     1  1  1
 Force (eV/Angstrom)
   1         1.352429761253253         0.857199045874796        -0.215139374787234
   1         0.023648062846310         0.645727361613052         0.884362680800289
   1        -0.137303564454046        -0.472073207667698         0.358356857759161
   1         0.343236213055652        -0.343515214653302         0.679970369146117
   6        -1.576475946011808        -0.692900721646042        -1.702215154503197
 Velocity (bohr/fs)
   1         0.019137319616251        -0.004787104264983         0.046946178260479
   1         0.025601575502407        -0.030020784649085         0.039328494429585
   1        -0.005912437597662         0.016502879964441         0.011072876766014
   1        -0.000675207742241         0.029517762303962         0.005154043529345
   6         0.016130705333633         0.018716027563875         0.010723334331694
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5800000000E+03, Etot,Ep,Ek (eV) =   -0.2193411632E+03  -0.2196019047E+03   0.2607414606E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5800000000E+03   0.40344E+03   0.30000E+03   0.43693E+03   0.10000E+03   0.25287E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.040233948229197         0.958862289085983         0.838031801506464     1  1  1
   1         0.908369444203116         0.986245438805401         0.957763597355384     1  1  1
   1         0.979935076149352         0.827924777050895         0.949270064665078     1  1  1
   1         0.872976491486558         0.868818262819033         0.819061014128153     1  1  1
   6         0.948178602153315         0.912385187775317         0.884001359824251     1  1  1
 Force (eV/Angstrom)
   1         1.020489856420211         0.612024923095835         0.011038091939663
   1         0.158357805748967         0.282724178247566         0.712725373797235
   1        -0.185087161408691        -0.277576002333705         0.328232494260712
   1         0.103139526431123        -0.451850235080580         0.493383798591836
   6        -1.090550016104509        -0.167930799302313        -1.540006637214570
 Velocity (bohr/fs)
   1        -0.002323814022274        -0.018075043606947         0.048792108849262
   1         0.023955480017407        -0.038417875905542         0.024884128123652
   1        -0.002996674922842         0.023282849145879         0.004863232862048
   1        -0.004712314320471         0.036711197800500        -0.005457993394111
   6         0.018155021107201         0.019369412589365         0.013184233028447
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5810000000E+03, Etot,Ep,Ek (eV) =   -0.2193435716E+03  -0.2196286631E+03   0.2850915379E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5810000000E+03   0.44111E+03   0.30000E+03   0.43698E+03   0.10000E+03   0.25331E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.039622573011459         0.957612885143223         0.840608485905487     1  1  1
   1         0.909561323903576         0.984077141173670         0.958739299857940     1  1  1
   1         0.979865081263570         0.829289699652170         0.949370324491298     1  1  1
   1         0.872677764193714         0.870977190306051         0.818536057119175     1  1  1
   6         0.949183126879114         0.913416917956489         0.884760894380156     1  1  1
 Force (eV/Angstrom)
   1         0.374173192263084         0.206231718074959         0.359817556734713
   1         0.348214749991765        -0.203703773547054         0.378121621873919
   1        -0.238336023814054         0.017415504295838         0.229257946319154
   1        -0.199074731789604        -0.553969107843682         0.229967528458290
   6        -0.278209287808826         0.536588753656405        -1.191740928996034
 Velocity (bohr/fs)
   1        -0.014937410304920        -0.025475511366573         0.045438020249916
   1         0.019373942052367        -0.039132551384989         0.015018301662900
   1         0.000832844415291         0.025635789875211        -0.000178816079844
   1        -0.003844658186018         0.045808018094765        -0.012000119550346
   6         0.019193931522205         0.019089595248758         0.015257673544675
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5820000000E+03, Etot,Ep,Ek (eV) =   -0.2193423679E+03  -0.2196133612E+03   0.2709932682E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5820000000E+03   0.41930E+03   0.30000E+03   0.43680E+03   0.10000E+03   0.25373E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.038653040805238         0.956166077076912         0.842840754469308     1  1  1
   1         0.910419893926107         0.982103827927739         0.959353065951979     1  1  1
   1         0.980023220606273         0.830637952206792         0.949251139586207     1  1  1
   1         0.872569590387586         0.873666374667375         0.817790976169881     1  1  1
   6         0.950210000382258         0.914405543528628         0.885616162449788     1  1  1
 Force (eV/Angstrom)
   1        -0.473369107175316        -0.291535382294870         0.766762425261030
   1         0.538989592302208        -0.706100198090859        -0.025400564710886
   1        -0.280489747171545         0.349387717577815         0.096986446276207
   1        -0.456636159080527        -0.594416423924000        -0.016809385551227
   6         0.674560655972850         1.248758010515802        -0.820428505943021
 Velocity (bohr/fs)
   1        -0.014040263696804        -0.024704008900141         0.035249017905285
   1         0.011349898248760        -0.030904112260984         0.011828225737648
   1         0.005525202775558         0.022318352189989        -0.003129432045155
   1         0.002085715077530         0.056194233954018        -0.013927962093767
   6         0.018893094433310         0.017734488224178         0.016784942639201
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5830000000E+03, Etot,Ep,Ek (eV) =   -0.2193382410E+03  -0.2195760121E+03   0.2377710505E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5830000000E+03   0.36790E+03   0.30000E+03   0.43611E+03   0.10000E+03   0.25410E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.038136615495430         0.954998325438795         0.844339081300282     1  1  1
   1         0.910762545402909         0.980806390788770         0.959991145358545     1  1  1
   1         0.980449843542202         0.831651772323900         0.949039119667171     1  1  1
   1         0.872898506771111         0.876924531901956         0.817061985092955     1  1  1
   6         0.951182685881743         0.915293855358716         0.886537336205569     1  1  1
 Force (eV/Angstrom)
   1        -1.197579401433893        -0.718955105768703         1.076552636507278
   1         0.642516258885900        -1.068917232525053        -0.337101978223173
   1        -0.292348951477763         0.634361725709596        -0.020312613697182
   1        -0.592437452542361        -0.543355322651370        -0.177764549315487
   6         1.439816288260609         1.705107412458404        -0.544840074353343
 Velocity (bohr/fs)
   1         0.001072110519021        -0.015564941886126         0.018577727995641
   1         0.000664135959050        -0.014850519039606         0.015106767269468
   1         0.010706064265121         0.013421136240502        -0.003822884682700
   1         0.011573735155413         0.066484456733386        -0.012168198641332
   6         0.017288248188738         0.015492456667808         0.017821203538610
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5840000000E+03, Etot,Ep,Ek (eV) =   -0.2193367212E+03  -0.2195766246E+03   0.2399033575E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5840000000E+03   0.37120E+03   0.30000E+03   0.43546E+03   0.10000E+03   0.25447E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.038766508096036         0.954518754570604         0.844806936525571     1  1  1
   1         0.910490183048970         0.980532116679263         0.960951897345159     1  1  1
   1         0.981156301651287         0.832058384094746         0.948846542895587     1  1  1
   1         0.873794501764901         0.880702786540791         0.816503149486701     1  1  1
   6         0.952039709773035         0.916045194529807         0.887502277405657     1  1  1
 Force (eV/Angstrom)
   1        -1.360413136823779        -0.875629365021017         1.073592612722322
   1         0.567313692534485        -1.150307368201598        -0.397699287524888
   1        -0.253415842643251         0.772432558298185        -0.064363347535969
   1        -0.580669974424813        -0.404980887635082        -0.224620786940321
   6         1.622924408328907         1.670473472263712        -0.393459304626783
 Velocity (bohr/fs)
   1         0.024207078640580        -0.001143218465470        -0.000868592137696
   1        -0.010277794848020         0.005220567808583         0.021752448835975
   1         0.015642064243627         0.000697822772091        -0.003057059280752
   1         0.022183540508690         0.075061388708504        -0.008528949586602
   6         0.014963578541528         0.012930336265923         0.018533387919331
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5850000000E+03, Etot,Ep,Ek (eV) =   -0.2193412975E+03  -0.2196311696E+03   0.2898721616E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5850000000E+03   0.44851E+03   0.30000E+03   0.43559E+03   0.10000E+03   0.25492E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.040698582366129         0.954877332407046         0.844247153467355     1  1  1
   1         0.909674790441006         0.981358911890982         0.962293325398598     1  1  1
   1         0.982105328327314         0.831725626705515         0.948715574446562     1  1  1
   1         0.875246311588945         0.884868687163112         0.816159319942519     1  1  1
   6         0.952766362832593         0.916662343214361         0.888498825510253     1  1  1
 Force (eV/Angstrom)
   1        -0.856108709928609        -0.719665264506285         0.704037873755334
   1         0.305492813061964        -0.939214780447396        -0.192816885330603
   1        -0.159456437910650         0.717635530489195        -0.015775468692938
   1        -0.420702363176844        -0.203866610221505        -0.147333943256687
   6         1.124646121951786         1.151633887284953        -0.355726345818800
 Velocity (bohr/fs)
   1         0.044253721270852         0.013284927765068        -0.016945818330304
   1        -0.018171621894527         0.024118601159068         0.027093188744303
   1         0.019376159205215        -0.012778634730216        -0.002332268675999
   1         0.031240141246081         0.080567920585801        -0.005164920686177
   6         0.012878128140054         0.010788311207381         0.019102031926202
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5860000000E+03, Etot,Ep,Ek (eV) =   -0.2193442601E+03  -0.2196803287E+03   0.3360686265E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5860000000E+03   0.51999E+03   0.30000E+03   0.43644E+03   0.10000E+03   0.25544E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.043450120252811         0.955924770774338         0.843013468350261     1  1  1
   1         0.908566981411471         0.983084719496587         0.963819316954732     1  1  1
   1         0.983206986027630         0.830705951638205         0.948599706209087     1  1  1
   1         0.877100815926009         0.889229728037806         0.815956517822293     1  1  1
   6         0.953402672158596         0.917186980216320         0.889523949400225     1  1  1
 Force (eV/Angstrom)
   1        -0.035422542690480        -0.402880426127503         0.143578876690354
   1        -0.061384980604751        -0.544630435165306         0.153608410622107
   1        -0.018842898619103         0.481558385728448         0.115554864733594
   1        -0.168339749341402         0.019588196899412         0.016059102638294
   6         0.276339665112265         0.451515823337214        -0.435352497728803
 Velocity (bohr/fs)
   1         0.052316898469471         0.023437443215912        -0.024611824468937
   1        -0.020379379281485         0.037538777819907         0.027447797602190
   1         0.020988732113470        -0.023624371224099        -0.003234692397752
   1         0.036567549474037         0.082234569394949        -0.003977646209240
   6         0.011814757303931         0.009571494688644         0.019702473543148
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5870000000E+03, Etot,Ep,Ek (eV) =   -0.2193429838E+03  -0.2196784520E+03   0.3354682045E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5870000000E+03   0.51906E+03   0.30000E+03   0.43726E+03   0.10000E+03   0.25596E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.046235564446724         0.957357844572293         0.841642350142961     1  1  1
   1         0.907517929824334         0.985331845038722         0.965198275193430     1  1  1
   1         0.984326680070375         0.829225330931875         0.948373229346479     1  1  1
   1         0.879116454355287         0.893572019173726         0.815738343997312     1  1  1
   6         0.954016782895560         0.917675346586617         0.890584045508825     1  1  1
 Force (eV/Angstrom)
   1         0.691619941600460        -0.095690696930565        -0.387124937792855
   1        -0.418469558565827        -0.117232534970849         0.474385963978764
   1         0.138860747427971         0.150084422734603         0.270650418465758
   1         0.094572378010082         0.220915357095335         0.195794120476019
   6        -0.513934367090626        -0.155369990596478        -0.556744298217701
 Velocity (bohr/fs)
   1         0.046382125135233         0.027946614711047        -0.022409147848318
   1        -0.016039484109524         0.043524791651429         0.021768097751773
   1         0.019903267998667        -0.029337068200126        -0.006727605993692
   1         0.037234715526571         0.080059409783819        -0.005893686811351
   6         0.011995095519517         0.009346715219299         0.020455491032092
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5880000000E+03, Etot,Ep,Ek (eV) =   -0.2193399594E+03  -0.2196401623E+03   0.3002029142E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5880000000E+03   0.46449E+03   0.30000E+03   0.43753E+03   0.10000E+03   0.25642E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.048358992973613         0.958882513098430         0.840641786279889     1  1  1
   1         0.906869435519138         0.987691185064806         0.966123153204707     1  1  1
   1         0.985313457196180         0.827601050054329         0.947887687054241     1  1  1
   1         0.881041568506497         0.897702851069264         0.815332756872814     1  1  1
   6         0.954672178396343         0.918176193954055         0.891688865337674     1  1  1
 Force (eV/Angstrom)
   1         1.134017713366763         0.121500196632996        -0.771238747344499
   1        -0.683318236029699         0.234878676878497         0.663095893218635
   1         0.279722714010402        -0.174432515798793         0.388390688077887
   1         0.271602668832735         0.367417545769950         0.296086219210987
   6        -1.006578432310949        -0.547222455493820        -0.574878038949970
 Velocity (bohr/fs)
   1         0.029870713034730         0.027713188716280        -0.011932687683552
   1        -0.006074706994868         0.042460777702228         0.011480496786746
   1         0.016117520037422        -0.029116859443285        -0.012688098357391
   1         0.033922959175089         0.074738415782045        -0.010342345596740
   6         0.013149189288180         0.009879994231657         0.021314410659943
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5890000000E+03, Etot,Ep,Ek (eV) =   -0.2193382055E+03  -0.2196088702E+03   0.2706647273E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5890000000E+03   0.41879E+03   0.30000E+03   0.43735E+03   0.10000E+03   0.25684E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.049396944567613         0.960290882153023         0.840379448866125     1  1  1
   1         0.906875010523697         0.989825700220191         0.966413318646773     1  1  1
   1         0.986032484929640         0.826143735239141         0.947030378846985     1  1  1
   1         0.882706705738076         0.901481992452413         0.814643757278378     1  1  1
   6         0.955408433157578         0.918721000144405         0.892839865584846     1  1  1
 Force (eV/Angstrom)
   1         1.267793942341793         0.233594915184085        -0.978232471393333
   1        -0.818410114083395         0.459758029020357         0.685791282168326
   1         0.378010768905831        -0.414667809646894         0.429843869210453
   1         0.300012939269620         0.449140306911585         0.243422493738884
   6        -1.131778051798416        -0.728757922466643        -0.375144215626148
 Velocity (bohr/fs)
   1         0.008148274341983         0.024501641391906         0.003889860767919
   1         0.007507208115318         0.036178352008375        -0.000719093843574
   1         0.010168854069025        -0.023788924726607        -0.020088366386209
   1         0.028753159547667         0.067353312186683        -0.015221764394380
   6         0.014772236390750         0.010848483943628         0.022035492892548
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5900000000E+03, Etot,Ep,Ek (eV) =   -0.2193387332E+03  -0.2196109502E+03   0.2722170015E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5900000000E+03   0.42119E+03   0.30000E+03   0.43719E+03   0.10000E+03   0.25726E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.049221369191226         0.961475655148151         0.841053471414101     1  1  1
   1         0.907663964209215         0.991520136945292         0.966047047589836     1  1  1
   1         0.986389682362572         0.825083338687996         0.945761625916007     1  1  1
   1         0.884084671859974         0.904831218643731         0.813721754708075     1  1  1
   6         0.956235604566066         0.919324348048712         0.894021001470598     1  1  1
 Force (eV/Angstrom)
   1         1.109697005904443         0.240062654368211        -1.004082589339191
   1        -0.807765721869594         0.530934707576311         0.536230206033228
   1         0.418945003759707        -0.522045974199840         0.379291882109528
   1         0.200479501316207         0.481255107760411         0.048613934837899
   6        -0.920741772410842        -0.731288947960607         0.044098148406428
 Velocity (bohr/fs)
   1        -0.013354203274482         0.020217792784751         0.021818292947072
   1         0.022214649815069         0.027218339601523        -0.011771287214184
   1         0.002961035391232        -0.015317108173506        -0.027406343093659
   1         0.024226611293574         0.058938640158929        -0.017862997065864
   6         0.016330132082328         0.011956683095768         0.022286762203447
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5910000000E+03, Etot,Ep,Ek (eV) =   -0.2193412787E+03  -0.2196376824E+03   0.2964036804E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5910000000E+03   0.45862E+03   0.30000E+03   0.43740E+03   0.10000E+03   0.25772E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.047983596559711         0.962430641191371         0.842688597546787     1  1  1
   1         0.909226107808727         0.992706365226072         0.965167499259973     1  1  1
   1         0.986345867419445         0.824522642323384         0.944129816408391     1  1  1
   1         0.885270739855740         0.907719789492410         0.812753219086074     1  1  1
   6         0.957136739906618         0.919986440986302         0.895198594916383     1  1  1
 Force (eV/Angstrom)
   1         0.670486380594404         0.137636647104600        -0.843176966465488
   1        -0.651826743416715         0.442858637440528         0.228618027677469
   1         0.400608078564457        -0.485476269508921         0.244950477533001
   1         0.042435143061670         0.484927016477389        -0.216193279706687
   6        -0.458887923505302        -0.585223846208873         0.591238708715759
 Velocity (bohr/fs)
   1        -0.029454518377524         0.016801808895658         0.038525257606513
   1         0.035415480016812         0.018411168487062        -0.018688719239526
   1        -0.004451157627286        -0.006204886522602        -0.033052109011449
   1         0.022029645325186         0.050200306364146        -0.016347377788878
   6         0.017377293300402         0.012955937566177         0.021804531269189
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5920000000E+03, Etot,Ep,Ek (eV) =   -0.2193427639E+03  -0.2196535342E+03   0.3107702071E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5920000000E+03   0.48085E+03   0.30000E+03   0.43783E+03   0.10000E+03   0.25820E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.046104037215896         0.963253882021274         0.845130809086212     1  1  1
   1         0.911412177195182         0.993468691102324         0.964069118726203     1  1  1
   1         0.985918592127080         0.824426641779485         0.942263541345319     1  1  1
   1         0.886416189113020         0.910144190263042         0.811991622752058     1  1  1
   6         0.958074738085607         0.920695545429289         0.896328693677997     1  1  1
 Force (eV/Angstrom)
   1        -0.025270426356002        -0.072859680635658        -0.502231023349577
   1        -0.369034223878484         0.211368732706518        -0.203976367560610
   1         0.329907340332025        -0.318324200177516         0.048361832569471
   1        -0.098124609361384         0.463319027921432        -0.455660055245607
   6         0.165096910956773        -0.292667282088319         1.110597798744337
 Velocity (bohr/fs)
   1        -0.035289973450037         0.016215953764396         0.050693381824757
   1         0.044648339605607         0.012494212465403        -0.018911583072293
   1        -0.011058077184600         0.001064836889084        -0.035704880996665
   1         0.022533311386866         0.041624189866361        -0.010271009209213
   6         0.017600285423194         0.013622271109131         0.020512809878014
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5930000000E+03, Etot,Ep,Ek (eV) =   -0.2193423391E+03  -0.2196313331E+03   0.2889939660E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5930000000E+03   0.44715E+03   0.30000E+03   0.43793E+03   0.10000E+03   0.25865E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.044248666616729         0.964146863827650         0.848053754025478     1  1  1
   1         0.913951484571436         0.994028695726464         0.963165983504063     1  1  1
   1         0.985175530931461         0.824635339806341         0.940350974541767     1  1  1
   1         0.887655562829112         0.912125104030386         0.811666182285254     1  1  1
   6         0.958999473896066         0.921428160072006         0.897369577219234     1  1  1
 Force (eV/Angstrom)
   1        -0.873182852221780        -0.358606494971429        -0.039917730055973
   1        -0.017316047803748        -0.099890952263100        -0.680572262555209
   1         0.222420563040301        -0.069664711270900        -0.173353059292340
   1        -0.162784102770040         0.431403832902671        -0.596893697748913
   6         0.838466722402993         0.089363794763250         1.488589890552764
 Velocity (bohr/fs)
   1        -0.027164192139993         0.020118215428145         0.055596677647396
   1         0.048142564504797         0.011485986343455        -0.010911558031705
   1        -0.016053435163975         0.004573881956116        -0.034574436711758
   1         0.024893019105915         0.033532147159742        -0.000751514074821
   6         0.016838564419482         0.013776581739045         0.018539984448999
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5940000000E+03, Etot,Ep,Ek (eV) =   -0.2193386875E+03  -0.2195839118E+03   0.2452243832E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5940000000E+03   0.37943E+03   0.30000E+03   0.43734E+03   0.10000E+03   0.25903E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.043229102930547         0.965383102246059         0.851014908046206     1  1  1
   1         0.916507366795012         0.994684315545329         0.962914289157546     1  1  1
   1         0.984219569718731         0.824910720598580         0.938604340549396     1  1  1
   1         0.889050752796145         0.913693079883396         0.811912085927679     1  1  1
   6         0.959856854995845         0.922153596048736         0.898290881129314     1  1  1
 Force (eV/Angstrom)
   1        -1.590423624720922        -0.589507427399582         0.368039959621250
   1         0.297270723106501        -0.349993168174229        -1.065865402692244
   1         0.099789522461788         0.183260261868951        -0.379045592148393
   1        -0.144629340416763         0.370583288360391        -0.608723793313126
   6         1.345337872521527         0.378240000926621         1.679797862603272
 Velocity (bohr/fs)
   1        -0.004882869401282         0.028693136989332         0.052629078169511
   1         0.045610601494060         0.015554823382284         0.004883554388486
   1        -0.018967564093222         0.003546502320510        -0.029578438873478
   1         0.027673324404659         0.026278824014022         0.010152318444374
   6         0.015181021466887         0.013421662907043         0.016135126979819
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5950000000E+03, Etot,Ep,Ek (eV) =   -0.2193365372E+03  -0.2195645731E+03   0.2280358660E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5950000000E+03   0.35283E+03   0.30000E+03   0.43650E+03   0.10000E+03   0.25938E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.043731885974762         0.967183614667128         0.853623775782653     1  1  1
   1         0.918778702746557         0.995674947336444         0.963682836641954     1  1  1
   1         0.983168090399450         0.825010685447461         0.937220527385959     1  1  1
   1         0.890584381352797         0.914906334988672         0.812740657396500     1  1  1
   6         0.960606164015060         0.922848647699946         0.899077245517031     1  1  1
 Force (eV/Angstrom)
   1        -1.802441425192677        -0.580645294195221         0.505880943848495
   1         0.458882403072811        -0.377413042147003        -1.202967164480431
   1        -0.012941038390009         0.340127633140229        -0.524830236972558
   1        -0.039900817324468         0.289194545340304        -0.483142712348364
   6         1.399328502382960         0.324660453310332         1.698486416502308
 Velocity (bohr/fs)
   1         0.025802843553912         0.039276219428614         0.044725172297953
   1         0.038771809665101         0.022133622669427         0.025403305063930
   1        -0.019753038202452        -0.001187116751926        -0.021403614991152
   1         0.029342250037928         0.020311668550632         0.020027365546224
   6         0.013097775366242         0.012888150111528         0.013570954657941
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5960000000E+03, Etot,Ep,Ek (eV) =   -0.2193392111E+03  -0.2195959785E+03   0.2567674066E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5960000000E+03   0.39729E+03   0.30000E+03   0.43611E+03   0.10000E+03   0.25978E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.045959958286390         0.969539918294639         0.855748416430879     1  1  1
   1         0.920610798413253         0.997026837286575         0.965602859180652     1  1  1
   1         0.982128998187085         0.824785081572275         0.936339079493542     1  1  1
   1         0.892156202802116         0.915842774304931         0.814031691015043     1  1  1
   6         0.961243063842702         0.923517619114079         0.899727169115718     1  1  1
 Force (eV/Angstrom)
   1        -1.385499554119462        -0.267423999225676         0.327598010337835
   1         0.431868073922788        -0.131788037870132        -1.031955406436469
   1        -0.100246802567987         0.336212266613688        -0.586829036589422
   1         0.139931732130793         0.189265348357814        -0.231551743232788
   6         0.915974992283328        -0.134971597654063         1.518050771735096
 Velocity (bohr/fs)
   1         0.054635184472323         0.046946318451471         0.037187031061535
   1         0.030715693948832         0.026738933504963         0.045616367322325
   1        -0.018729345969912        -0.007304062671871        -0.011349558354455
   1         0.028437551532908         0.015984386815991         0.026491197320256
   6         0.011340422625239         0.012744173206905         0.011129550989996
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5970000000E+03, Etot,Ep,Ek (eV) =   -0.2193428546E+03  -0.2196351305E+03   0.2922758356E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5970000000E+03   0.45223E+03   0.30000E+03   0.43627E+03   0.10000E+03   0.26023E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.049514224879462         0.972152199037003         0.857559481656702     1  1  1
   1         0.922029511796084         0.998504874186133         0.968510665046060     1  1  1
   1         0.981185861787844         0.824237656745209         0.936019341859490     1  1  1
   1         0.893594082192491         0.916598049634583         0.815544364977548     1  1  1
   6         0.961806382657588         0.924197432905931         0.900255146466810     1  1  1
 Force (eV/Angstrom)
   1        -0.589518419252402         0.217105304315595         0.004144550026827
   1         0.275885723734244         0.291711345788719        -0.625383252604642
   1        -0.150896757819623         0.142678636943851        -0.556455351550138
   1         0.353583235105128         0.083165655410705         0.087326056690853
   6         0.111867515357308        -0.734349017814686         1.084015400231930
 Velocity (bohr/fs)
   1         0.072497620413823         0.047401410241323         0.034186688627452
   1         0.024314634797244         0.025292556873579         0.060605651485624
   1        -0.016457956129401        -0.011635242541166        -0.001009478202579
   1         0.023974108866929         0.013520469313010         0.027795601696169
   6         0.010560273563882         0.013404001592221         0.009154540746152
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5980000000E+03, Etot,Ep,Ek (eV) =   -0.2193421863E+03  -0.2196363233E+03   0.2941369623E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5980000000E+03   0.45511E+03   0.30000E+03   0.43645E+03   0.10000E+03   0.26069E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.053632775996550         0.974556667505304         0.859366579736863     1  1  1
   1         0.923184148537346         0.999703686225989         0.972017085101453     1  1  1
   1         0.980387163123508         0.823553660533594         0.936232240921647     1  1  1
   1         0.894693513213816         0.917273719152533         0.816973450809937     1  1  1
   6         0.962360715064392         0.924936237548956         0.900696043983120     1  1  1
 Force (eV/Angstrom)
   1         0.215749749133223         0.662336022826844        -0.271850738861371
   1         0.095925068669141         0.704811819254111        -0.146696981549422
   1        -0.176411748564919        -0.161697464976508        -0.459103987877281
   1         0.528457411359059        -0.025023416377318         0.375360816614291
   6        -0.665324350563822        -1.176413654179228         0.496942859208522
 Velocity (bohr/fs)
   1         0.075878054929841         0.039447576614396         0.036607874010913
   1         0.020951907697437         0.016279812969579         0.067588491090233
   1        -0.013497716117802        -0.011463232664803         0.008175432461471
   1         0.015996766504638         0.012994619911013         0.023610974139957
   6         0.010980356239271         0.014854301316110         0.007954567897219
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.5990000000E+03, Etot,Ep,Ek (eV) =   -0.2193395713E+03  -0.2196090718E+03   0.2695005916E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.5990000000E+03   0.41699E+03   0.30000E+03   0.43626E+03   0.10000E+03   0.26110E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.057544812371230         0.976327150749102         0.861433892188233     1  1  1
   1         0.924246966210793         0.000227855389627         0.975663922883764     1  1  1
   1         0.979757325034717         0.823024440447845         0.936884592368686     1  1  1
   1         0.895287107048224         0.917973340978228         0.818043242864865     1  1  1
   6         0.962968493514960         0.925769544453313         0.901097021677197     1  1  1
 Force (eV/Angstrom)
   1         0.820225434267199         0.955498623767162        -0.414267462312447
   1        -0.035778776865334         0.978056036653395         0.271927820341632
   1        -0.186506355522155        -0.471012244949467        -0.326894426726394
   1         0.580050567629606        -0.129078495231328         0.516554548533115
   6        -1.180697260401129        -1.327163875778669        -0.051190745042719
 Velocity (bohr/fs)
   1         0.066508499513148         0.024815574208166         0.042813256737553
   1         0.020407933263306         0.001059637923355         0.066455879708471
   1        -0.010215416172349        -0.005740886430240         0.015284150721392
   1         0.005971210771835         0.014388346733597         0.015544322955013
   6         0.012381516452371         0.016754557090231         0.007616234844364
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2195921062E+03   0.2528169172E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6000000000E+03   0.39118E+03   0.30000E+03   0.43581E+03   0.10000E+03   0.26150E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.060671732448192         0.977183034773434         0.863897739692878     1  1  1
   1         0.925344031177309         0.999815833474109         0.979050472512803     1  1  1
   1         0.979306010036324         0.822946071280009         0.937849845770888     1  1  1
   1         0.895325478945929         0.918796516190660         0.818618591102555     1  1  1
   6         0.963671118332418         0.926709463506360         0.901502111565270     1  1  1
 Force (eV/Angstrom)
   1         1.152376506188337         1.067254731108809        -0.421832938629587
   1        -0.091055567319070         1.057395893134150         0.553171076592707
   1        -0.190229214975330        -0.690712786984070        -0.188896493704388
   1         0.457920708371066        -0.224241236583991         0.444101788906899
   6        -1.335190468112647        -1.204168589624861        -0.389691616656926
 Velocity (bohr/fs)
   1         0.048543357723004         0.006504720056715         0.050246180670869
   1         0.021499880726037        -0.017304971495324         0.058842545805249
   1        -0.006790724198349         0.004753776723164         0.019898005230547
   1        -0.003407654018974         0.017538834468878         0.006838418791596
   6         0.014254540286267         0.018628081703462         0.007930522828715
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6010000000E+03, Etot,Ep,Ek (eV) =   -0.2193399705E+03  -0.2196098491E+03   0.2698785966E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6010000000E+03   0.41757E+03   0.30000E+03   0.43563E+03   0.10000E+03   0.26191E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.062689011366180         0.977016463889926         0.866758541413819     1  1  1
   1         0.926525334869458         0.998394026393251         0.981899539437504     1  1  1
   1         0.979037703685171         0.823528203981902         0.938993208321719     1  1  1
   1         0.894925993783674         0.919831952719967         0.818767918468796     1  1  1
   6         0.964479064584900         0.927743585056842         0.901937428881777     1  1  1
 Force (eV/Angstrom)
   1         1.199649603336164         1.002811810085460        -0.314238055701626
   1        -0.066563024009656         0.941126750875994         0.664762037378645
   1        -0.191536006147169        -0.762761698142377        -0.066320276579540
   1         0.191109747455011        -0.303136207151035         0.195001616221215
   6        -1.138864066685666        -0.872846759132349        -0.480227316750988
 Velocity (bohr/fs)
   1         0.027271188922235        -0.012217353101737         0.056903345902733
   1         0.022925413064860        -0.035379988121792         0.047827328464111
   1        -0.003337967363255         0.017899274755697         0.022206233951429
   1        -0.009277608165003         0.022308535774242         0.001058246768855
   6         0.016132387630312         0.020204569893737         0.008590805347009
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6020000000E+03, Etot,Ep,Ek (eV) =   -0.2193421699E+03  -0.2196530322E+03   0.3108623334E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6020000000E+03   0.48099E+03   0.30000E+03   0.43608E+03   0.10000E+03   0.26239E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.063557990785297         0.975890005806205         0.869920130465398     1  1  1
   1         0.927770352405133         0.996071376788544         0.984112298966890     1  1  1
   1         0.978952734784606         0.824840448937656         0.940200052359268     1  1  1
   1         0.894343579183839         0.921157549937689         0.818730591117224     1  1  1
   6         0.965378496709949         0.928847823094191         0.902411323247458     1  1  1
 Force (eV/Angstrom)
   1         0.940237574171460         0.766606230671606        -0.110404327336507
   1         0.031340757243736         0.648739744956280         0.592884170046110
   1        -0.191082685178016        -0.663396289007236         0.027441859030468
   1        -0.130991620101988        -0.355508702840578        -0.118455852043438
   6        -0.655294425494303        -0.394480415185974        -0.389682658090098
 Velocity (bohr/fs)
   1         0.007917644728908        -0.028220304382630         0.060743891896406
   1         0.023243969904496        -0.049759041284967         0.036452938397755
   1         0.000122508417707         0.030797717216161         0.022557857709967
   1        -0.009821327874517         0.028265444861421         0.000365952406144
   6         0.017494182898745         0.021166491684407         0.009251081065606
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6030000000E+03, Etot,Ep,Ek (eV) =   -0.2193444135E+03  -0.2196872833E+03   0.3428697307E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6030000000E+03   0.53051E+03   0.30000E+03   0.43702E+03   0.10000E+03   0.26293E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.063526978796724         0.974029755498435         0.873187398069615     1  1  1
   1         0.928985370701249         0.993127756258693         0.985757552289914     1  1  1
   1         0.979050669417724         0.826787694000192         0.941380629166049     1  1  1
   1         0.893886549205732         0.922823438573990         0.818806649203500     1  1  1
   6         0.966330569166762         0.929983750062687         0.902916521136573     1  1  1
 Force (eV/Angstrom)
   1         0.363653532745758         0.372904091660673         0.170009569340385
   1         0.186872856680585         0.222409267249034         0.349406277185735
   1        -0.187190619747493        -0.394636963564520         0.083784411447706
   1        -0.410627025751966        -0.373699076376213        -0.378941735244434
   6         0.044392746166187         0.170486484532869        -0.221141990280045
 Velocity (bohr/fs)
   1        -0.003874992951364        -0.038526251169832         0.060204810818954
   1         0.021270404725425        -0.057637877647885         0.027930685446694
   1         0.003543683702545         0.040366769980665         0.021551906291693
   1        -0.004922826444795         0.034860537878254         0.004864510221908
   6         0.017957867138467         0.021336506694926         0.009714706837587
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6040000000E+03, Etot,Ep,Ek (eV) =   -0.2193444371E+03  -0.2196793022E+03   0.3348650954E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6040000000E+03   0.51813E+03   0.30000E+03   0.43784E+03   0.10000E+03   0.26344E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.063147879193023         0.971812562979880         0.876291933237016     1  1  1
   1         0.930021515093618         0.989971246524014         0.987068355410246     1  1  1
   1         0.979327782116048         0.829112683886081         0.942481007890481     1  1  1
   1         0.893822569670506         0.924847030377063         0.819245428707325     1  1  1
   6         0.967279075518332         0.931105981713844         0.903439483540816     1  1  1
 Force (eV/Angstrom)
   1        -0.448342848435384        -0.118091245152304         0.476685439812143
   1         0.358413486435948        -0.254101534257200         0.004798133909146
   1        -0.175200768386198        -0.007305699730018         0.109579736780272
   1        -0.588129680055191        -0.356313845849827        -0.518586860813817
   6         0.853281353888583         0.730839476762528        -0.065625336763902
 Velocity (bohr/fs)
   1        -0.003109046769187        -0.040830826727722         0.054355978894172
   1         0.016338731948257        -0.057351246793429         0.024727193788045
   1         0.006821219929336         0.044002015417443         0.019803084378337
   1         0.004110118024144         0.041462912760680         0.012981928528428
   6         0.017276518000485         0.020652385735291         0.009932367869660
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6050000000E+03, Etot,Ep,Ek (eV) =   -0.2193414485E+03  -0.2196333191E+03   0.2918706012E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6050000000E+03   0.45160E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.26389E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.063197931457292         0.969708406899009         0.878940187128506     1  1  1
   1         0.930714587620902         0.987057961697374         0.988374565777205     1  1  1
   1         0.979772596244839         0.831444666756684         0.943476497356848     1  1  1
   1         0.894321545364040         0.927211684278180         0.820180597349058     1  1  1
   6         0.968159037087879         0.932169504438103         0.903967717681496     1  1  1
 Force (eV/Angstrom)
   1        -1.206235411860960        -0.558173974109545         0.708177311188263
   1         0.483232419274942        -0.669345279850501        -0.316348627429463
   1        -0.152628154768892         0.421266682163839         0.116520685123751
   1        -0.619231485614570        -0.308191692494119        -0.491425351196796
   6         1.497490900374183         1.111448946593228        -0.013695657072013
 Velocity (bohr/fs)
   1         0.011855271825992        -0.034714556232266         0.043639856167916
   1         0.008726727258234        -0.048999419222857         0.027544915352142
   1         0.009786166688596         0.040258074030226         0.017758189416844
   1         0.015029720666145         0.047472826478668         0.022116669923399
   6         0.015492243898184         0.019254059071871         0.009992573784892
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6060000000E+03, Etot,Ep,Ek (eV) =   -0.2193392935E+03  -0.2195960657E+03   0.2567721962E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6060000000E+03   0.39730E+03   0.30000E+03   0.43757E+03   0.10000E+03   0.26429E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.064402587128346         0.968138532572553         0.880910576709212     1  1  1
   1         0.930945112131376         0.984785371326254         0.989983583705084     1  1  1
   1         0.980363505394332         0.833373414950533         0.944360453718912     1  1  1
   1         0.895413246802357         0.929871337956784         0.821586156247199     1  1  1
   6         0.968918704000944         0.933143743568590         0.904497052005397     1  1  1
 Force (eV/Angstrom)
   1        -1.471175961155091        -0.779362534959056         0.759867314135856
   1         0.489340061649578        -0.916776281907561        -0.453653160534601
   1        -0.114230509422176         0.768613260057035         0.136719502316620
   1        -0.492462141657450        -0.239417094771282        -0.291903198444532
   6         1.592415222357659         1.163830860583237        -0.148045363166235
 Velocity (bohr/fs)
   1         0.036070286466033        -0.022617623174049         0.030362583032854
   1        -0.000069402130564        -0.034654235951454         0.034508957096464
   1         0.012199686898951         0.029496574878039         0.015467837284886
   1         0.025084088004290         0.052425503879791         0.029201241419844
   6         0.013146955253853         0.017527084955994         0.010115337831119
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6070000000E+03, Etot,Ep,Ek (eV) =   -0.2193414174E+03  -0.2195973365E+03   0.2559190556E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6070000000E+03   0.39598E+03   0.30000E+03   0.43715E+03   0.10000E+03   0.26469E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.067015446173325         0.967314660750364         0.882153624528119     1  1  1
   1         0.930707242415729         0.983390315313636         0.992026836509092     1  1  1
   1         0.981063755501685         0.834566449800340         0.945113542754751     1  1  1
   1         0.896976330908502         0.932760160660395         0.823271123645589     1  1  1
   6         0.969550450909887         0.934024491223741         0.905038278933187     1  1  1
 Force (eV/Angstrom)
   1        -1.033864795295294        -0.727707870227015         0.606033889550935
   1         0.347644541271552        -0.954266904757767        -0.326318421858989
   1        -0.057470422010718         0.916189347583360         0.201750639921699
   1        -0.226536739392903        -0.166147276316657         0.054112466338360
   6         0.975474029244335         0.928387614947881        -0.531087252674543
 Velocity (bohr/fs)
   1         0.058726348662039        -0.008987393507831         0.018009114313975
   1        -0.007639249116906        -0.017732167638055         0.041563167546464
   1         0.013752582584037         0.014258901571365         0.012406649328444
   1         0.031586849816045         0.056093504726560         0.031351865756937
   6         0.011197885844469         0.015939057346991         0.010630810453478
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6080000000E+03, Etot,Ep,Ek (eV) =   -0.2193436238E+03  -0.2196085840E+03   0.2649601712E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6080000000E+03   0.40996E+03   0.30000E+03   0.43688E+03   0.10000E+03   0.26510E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.070617916203908         0.967187347807019         0.882816579285073     1  1  1
   1         0.930136608823516         0.982908679524286         0.994382439918853     1  1  1
   1         0.981819016052598         0.834882512102683         0.945673516935989     1  1  1
   1         0.898756255018259         0.935808018830365         0.824904294821310     1  1  1
   6         0.970103837200260         0.934830660750108         0.905622168529983     1  1  1
 Force (eV/Angstrom)
   1        -0.167193676569799        -0.520705885490951         0.340483198742119
   1         0.098539407204860        -0.825846532336546         0.005930541561051
   1         0.017290952676858         0.813623927578187         0.321225255628277
   1         0.099567139548368        -0.105513346218150         0.456004496183381
   6        -0.041804932967500         0.637221131971457        -1.117842616916806
 Velocity (bohr/fs)
   1         0.069588948549704         0.002303496519832         0.009448634822082
   1        -0.011674621100979        -0.001632485170652         0.044460816107345
   1         0.014115973300889        -0.001385856721937         0.007676756457008
   1         0.032735186881489         0.058550454756018         0.026738271506875
   6         0.010489215923091         0.014750735025933         0.011882374852150
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6090000000E+03, Etot,Ep,Ek (eV) =   -0.2193426219E+03  -0.2195977157E+03   0.2550938676E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6090000000E+03   0.39470E+03   0.30000E+03   0.43646E+03   0.10000E+03   0.26549E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.074380423310723         0.967558452322994         0.883153624972076     1  1  1
   1         0.929471653729760         0.983217540523823         0.996732366639451     1  1  1
   1         0.982557725777137         0.834419777041439         0.945926015668533     1  1  1
   1         0.900440873885443         0.938956873926645         0.826100980432418     1  1  1
   6         0.970660581714746         0.935585641787012         0.906295855329266     1  1  1
 Force (eV/Angstrom)
   1         0.688819084874438        -0.303568107986030         0.076977681930373
   1        -0.175901459087632        -0.618921701946992         0.391985795916820
   1         0.101977862372547         0.517039144812047         0.466323551407689
   1         0.347612901648858        -0.062555081812568         0.756142071995831
   6        -0.956183735801420         0.471278463856441        -1.687177431647352
 Velocity (bohr/fs)
   1         0.064871269740233         0.009758386351336         0.005673039693515
   1        -0.010974944077939         0.011434271883283         0.040861985522456
   1         0.013037283589017        -0.013420625119366         0.000554016154818
   1         0.028690806046531         0.060070497393586         0.015775388779866
   6         0.011246705438652         0.013909365932156         0.014011430365721
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6100000000E+03, Etot,Ep,Ek (eV) =   -0.2193405335E+03  -0.2195758877E+03   0.2353541901E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6100000000E+03   0.36416E+03   0.30000E+03   0.43573E+03   0.10000E+03   0.26586E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.077483595718660         0.968220130941027         0.883416987949280     1  1  1
   1         0.928975070764632         0.984118830744534         0.998707086223096     1  1  1
   1         0.983198822725468         0.833462134309461         0.945732151480684     1  1  1
   1         0.901792759161374         0.942165606481224         0.826573890067663     1  1  1
   6         0.971294137242910         0.936302764643341         0.907105074457669     1  1  1
 Force (eV/Angstrom)
   1         1.279752298471547        -0.145992178419387        -0.125735081285325
   1        -0.405874956455757        -0.405195343092580         0.701997580213218
   1         0.183475095899589         0.139920292338206         0.589997817917976
   1         0.378075313222852        -0.022304669067109         0.789547794146392
   6        -1.430278966327329         0.439315652111637        -1.953448494072215
 Velocity (bohr/fs)
   1         0.047067137977698         0.013824294573958         0.006114010831193
   1        -0.005713248187052         0.020696580054781         0.030967793043880
   1         0.010455593067617        -0.019362290471518        -0.008999554013966
   1         0.022127544635033         0.060837985023844         0.001795877407494
   6         0.013058069167228         0.013218210293457         0.016774724233789
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6110000000E+03, Etot,Ep,Ek (eV) =   -0.2193398408E+03  -0.2195722998E+03   0.2324590107E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6110000000E+03   0.35968E+03   0.30000E+03   0.43497E+03   0.10000E+03   0.26622E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.079361794668575         0.969021552651419         0.883800704011608     1  1  1
   1         0.928866989581862         0.985407972224583         0.000009856708165     1  1  1
   1         0.983664298092221         0.832370560468659         0.944973543890456     1  1  1
   1         0.902782752355232         0.945395688970185         0.826291047911859     1  1  1
   6         0.972042588238476         0.936984596917640         0.908071215685225     1  1  1
 Force (eV/Angstrom)
   1         1.530136031530449        -0.063004573192464        -0.252044640314143
   1        -0.548599299751240        -0.229514933199570         0.855893294904997
   1         0.247204977644125        -0.202160527783794         0.649714954138288
   1         0.175465793207850         0.037946999431461         0.526555923432041
   6        -1.400938568068236         0.465020812130575        -1.780643235768985
 Velocity (bohr/fs)
   1         0.021653976693024         0.015714500707766         0.009530722055115
   1         0.002919197435811         0.026437019789780         0.016877933439647
   1         0.006560441059547        -0.018799378015216        -0.020211750700413
   1         0.017121214217834         0.060696512830742        -0.010107213432474
   6         0.015207008995594         0.012531804313470         0.019608960156512
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6120000000E+03, Etot,Ep,Ek (eV) =   -0.2193406704E+03  -0.2195984604E+03   0.2577900305E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6120000000E+03   0.39887E+03   0.30000E+03   0.43461E+03   0.10000E+03   0.26662E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.079775353915925         0.969883282071348         0.884425676131839     1  1  1
   1         0.929284025315927         0.986916804422691         0.000493369770989     1  1  1
   1         0.983893149905599         0.831472493825376         0.943593031909004     1  1  1
   1         0.903604790437989         0.948589448752658         0.825504188665295     1  1  1
   6         0.972903577763495         0.937629073693594         0.909180397425622     1  1  1
 Force (eV/Angstrom)
   1         1.442899341724360        -0.053318882053851        -0.298440497152341
   1        -0.585212991081406        -0.114799077766834         0.826230934692712
   1         0.284838351644092        -0.433533538023740         0.626981163428418
   1        -0.146998836100689         0.124071710800136         0.088220995716007
   6        -0.995050611527221         0.485219559183471        -1.247474040545440
 Velocity (bohr/fs)
   1        -0.005234717294866         0.016766552028739         0.014509413711250
   1         0.013173610148879         0.029551060799821         0.001664483890356
   1         0.001748540603123        -0.013050040701848        -0.031758431755606
   1         0.016863753675889         0.059231184984689        -0.015667372116928
   6         0.017025603474406         0.011810556526739         0.021907350068619
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6130000000E+03, Etot,Ep,Ek (eV) =   -0.2193423386E+03  -0.2196427786E+03   0.3004399144E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6130000000E+03   0.46486E+03   0.30000E+03   0.43492E+03   0.10000E+03   0.26708E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.078807776049226         0.970796048098444         0.885336314226843     1  1  1
   1         0.930261224436470         0.988535521809860         0.000186018096626     1  1  1
   1         0.983849355660042         0.830989403641113         0.941612376224119     1  1  1
   1         0.904567535181558         0.951664447621161         0.824632884656786     1  1  1
   6         0.973844500509788         0.938234572389496         0.910389789765722     1  1  1
 Force (eV/Angstrom)
   1         1.024364673034520        -0.116408457867337        -0.262463013022384
   1        -0.512649758605507        -0.069470767156829         0.614635455337777
   1         0.291990720265482        -0.524492441240817         0.524133783624758
   1        -0.436932297164019         0.217544396967827        -0.344500632438879
   6        -0.371342434792517         0.499785825292908        -0.538885711355292
 Velocity (bohr/fs)
   1        -0.027549119497068         0.018301598179072         0.019582331099821
   1         0.023102888415326         0.031217632114754        -0.011366984146484
   1        -0.003468410576612        -0.004385472624176        -0.042169332962716
   1         0.022144937241212         0.056141544321231        -0.013349530631031
   6         0.018062717861685         0.011062921533616         0.023263225967243
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6140000000E+03, Etot,Ep,Ek (eV) =   -0.2193438369E+03  -0.2196801207E+03   0.3362837934E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6140000000E+03   0.52032E+03   0.30000E+03   0.43577E+03   0.10000E+03   0.26760E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.076859680673551         0.971820239806389         0.886498180801803     1  1  1
   1         0.931729129725936         0.990220736319932         0.999290339978116     1  1  1
   1         0.983526069138721         0.831008355391230         0.939130021910399     1  1  1
   1         0.905948509661943         0.954531213917981         0.824091335188678     1  1  1
   6         0.974815253494528         0.938799922885398         0.911642471231328     1  1  1
 Force (eV/Angstrom)
   1         0.306838154962233        -0.250847260867550        -0.143147003829375
   1        -0.339533035838131        -0.094274351478569         0.247974712257200
   1         0.269338400257898        -0.467474154343472         0.355290846483410
   1        -0.598571773786503         0.291639243761327        -0.645217113577434
   6         0.354943477891515         0.526279647628008         0.179534844518256
 Velocity (bohr/fs)
   1        -0.039588769546247         0.021623128331454         0.023250744775508
   1         0.030810190719117         0.032698573924800        -0.019168593584420
   1        -0.008545177265641         0.004586060804191        -0.050123015578508
   1         0.031510231827842         0.051536391209912        -0.004398336223316
   6         0.018075164934791         0.010284121270308         0.023535979078130
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6150000000E+03, Etot,Ep,Ek (eV) =   -0.2193438251E+03  -0.2196880977E+03   0.3442725284E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6150000000E+03   0.53268E+03   0.30000E+03   0.43674E+03   0.10000E+03   0.26813E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.074617881120758         0.973084541445723         0.887797067080104     1  1  1
   1         0.933522034593461         0.991996189838343         0.998157301519532     1  1  1
   1         0.982944973046019         0.831474771413978         0.936307584709279     1  1  1
   1         0.907902434498803         0.957118824370852         0.824167384797937     1  1  1
   6         0.975757493582306         0.939322996911099         0.912880730517513     1  1  1
 Force (eV/Angstrom)
   1        -0.575636387219625        -0.424575587829691         0.030903756430175
   1        -0.102785081674993        -0.162394862982974        -0.200140547529619
   1         0.220550520111936        -0.288388294717633         0.146782735848757
   1        -0.602197877230448         0.325201380031810        -0.760916540177587
   6         1.051842977352807         0.553488637856083         0.782418462560538
 Velocity (bohr/fs)
   1        -0.037157707515612         0.027731780268268         0.024265893925322
   1         0.034810599397097         0.035019938825417        -0.019601214813584
   1        -0.012975825278235         0.011422223694339        -0.054663863977480
   1         0.042370219565153         0.045957567990492         0.008319002380193
   6         0.017007391297847         0.009464559705047         0.022805840984008
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6160000000E+03, Etot,Ep,Ek (eV) =   -0.2193416586E+03  -0.2196690006E+03   0.3273419933E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6160000000E+03   0.50649E+03   0.30000E+03   0.43744E+03   0.10000E+03   0.26864E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.072927078269950         0.974755245032244         0.889066372414166     1  1  1
   1         0.935413324904077         0.993927087029026         0.997215836741956     1  1  1
   1         0.982152766933345         0.832217231486074         0.933344647697589     1  1  1
   1         0.910432780582935         0.959395153445658         0.824971780483700     1  1  1
   6         0.976615238272081         0.939801608746385         0.914056137495109     1  1  1
 Force (eV/Angstrom)
   1        -1.319591962475743        -0.547009209160066         0.180264627308117
   1         0.130801335157942        -0.215945803681917        -0.609897187860671
   1         0.150501676029112        -0.033341148368435        -0.074043452232286
   1        -0.448929930419508         0.302623282257823        -0.673951583698101
   6         1.478275965441297         0.494078978642175         1.180464119700214
 Velocity (bohr/fs)
   1        -0.020016904015403         0.036518976856832         0.022356047140001
   1         0.034557215103937         0.038441723342562        -0.012275080391676
   1        -0.016331691490027         0.014332005602707        -0.055321731810354
   1         0.051876818180264         0.040279403050303         0.021296220963917
   6         0.015086990162781         0.008669438967537         0.021315981406571
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6170000000E+03, Etot,Ep,Ek (eV) =   -0.2193407589E+03  -0.2196509007E+03   0.3101417460E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6170000000E+03   0.47987E+03   0.30000E+03   0.43786E+03   0.10000E+03   0.26912E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.072499383234134         0.976949543507647         0.890163129213534     1  1  1
   1         0.937179412732906         0.996064686624695         0.996858162959048     1  1  1
   1         0.981216501256376         0.832991605563607         0.930452584763511     1  1  1
   1         0.913392840487416         0.961381812801575         0.826421279759437     1  1  1
   6         0.977354231856655         0.940240530817282         0.915136716834197     1  1  1
 Force (eV/Angstrom)
   1        -1.575965537146249        -0.488991065127214         0.208994697278212
   1         0.288373256727640        -0.179179884956528        -0.851103652629561
   1         0.067782932171662         0.231225229515778        -0.278631607395862
   1        -0.155856348152319         0.216507939328642        -0.386490282315111
   6         1.371953499224980         0.221416321471388         1.313803040463717
 Velocity (bohr/fs)
   1         0.006171065435643         0.045888759200250         0.018835512216369
   1         0.030766120847171         0.042015314771756         0.000938487421674
   1        -0.018305898754757         0.012542304561505        -0.052132071895504
   1         0.057346619622549         0.035584282137054         0.030887057683751
   6         0.012923619972326         0.008126366480614         0.019422792353471
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6180000000E+03, Etot,Ep,Ek (eV) =   -0.2193423172E+03  -0.2196452401E+03   0.3029228914E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6180000000E+03   0.46870E+03   0.30000E+03   0.43817E+03   0.10000E+03   0.26959E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.073580195708769         0.979611902151183         0.891059837177406     1  1  1
   1         0.938669470906686         0.998373796444293         0.997315161973166     1  1  1
   1         0.980215354044975         0.833544651834720         0.927827226819167     1  1  1
   1         0.916502085425578         0.963161231678654         0.828240725889878     1  1  1
   6         0.977983015305824         0.940661666335804         0.916111757311315     1  1  1
 Force (eV/Angstrom)
   1        -1.222889239860656        -0.194002316756944         0.081801773986879
   1         0.315810656342412         0.007461371166156        -0.829751119592048
   1        -0.018562433370207         0.390630413466896        -0.442473253885444
   1         0.216197773870678         0.073117778963527         0.040401285973640
   6         0.708367878310487        -0.272832120391282         1.161748752511111
 Velocity (bohr/fs)
   1         0.031484437181062         0.052065880470466         0.016205493953235
   1         0.025301767312365         0.043568369475007         0.016140455758455
   1        -0.018751058251381         0.006918124560411        -0.045610263200391
   1         0.056800880360403         0.032964852385145         0.034017151997097
   6         0.011344622452822         0.008165391902280         0.017543808566292
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6190000000E+03, Etot,Ep,Ek (eV) =   -0.2193432697E+03  -0.2196305248E+03   0.2872551607E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6190000000E+03   0.44446E+03   0.30000E+03   0.43823E+03   0.10000E+03   0.27003E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.075831552563531         0.982459958987335         0.891878244831075     1  1  1
   1         0.939857236463181         0.000675764271140         0.998566395230488     1  1  1
   1         0.979231974715861         0.833723788335196         0.925625402391850     1  1  1
   1         0.919404386773960         0.964870662528639         0.830021500081189     1  1  1
   6         0.978554894989793         0.941104718679457         0.916993473570525     1  1  1
 Force (eV/Angstrom)
   1        -0.532518449452997         0.231697080375034        -0.121057512359655
   1         0.238823780640108         0.308212602607057        -0.591763270182841
   1        -0.098143288762851         0.381490535413505        -0.554884285722121
   1         0.579610903180815        -0.096878302988574         0.493008751651175
   6        -0.185631767676803        -0.826732923283319         0.782638589563554
 Velocity (bohr/fs)
   1         0.047360676194751         0.051724961901857         0.016560530272637
   1         0.020285548606955         0.040713354375931         0.028996900646359
   1        -0.017695549636414        -0.000065083275880        -0.036589973055083
   1         0.049603436232209         0.033179747056513         0.029192890772091
   6         0.010947857303476         0.008999979526694         0.016067987174826
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6200000000E+03, Etot,Ep,Ek (eV) =   -0.2193419259E+03  -0.2195943273E+03   0.2524013445E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6200000000E+03   0.39053E+03   0.30000E+03   0.43775E+03   0.10000E+03   0.27042E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.078592633813606         0.985086236363431         0.892812528220784     1  1  1
   1         0.940816400912433         0.002682712305428         0.000384061773589     1  1  1
   1         0.978342537725401         0.833537763717442         0.923954710843211     1  1  1
   1         0.921751887030580         0.966672824878274         0.831330368391912     1  1  1
   6         0.979141686623958         0.941614183148209         0.917812319838166     1  1  1
 Force (eV/Angstrom)
   1         0.151151998261951         0.633183395348939        -0.301479346304250
   1         0.120558666227152         0.629457485547478        -0.261532415113576
   1        -0.166436065551439         0.197749935290293        -0.619267006600185
   1         0.807733024115056        -0.234645400308201         0.789257724739104
   6        -0.907855058613046        -1.230705010218053         0.396910513871751
 Velocity (bohr/fs)
   1         0.050809826479194         0.043902819367985         0.020382033505806
   1         0.017035225813838         0.032232888825875         0.036714268145422
   1        -0.015302643935503        -0.005303843602201        -0.025970726786185
   1         0.037056035467120         0.036178110105897         0.017595830338585
   6         0.011777831462741         0.010561608142644         0.015172690357435
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6210000000E+03, Etot,Ep,Ek (eV) =   -0.2193402341E+03  -0.2195563230E+03   0.2160889103E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6210000000E+03   0.33435E+03   0.30000E+03   0.43672E+03   0.10000E+03   0.27076E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.081209033013709         0.987106433286075         0.894035386358752     1  1  1
   1         0.941660167119041         0.004087146311283         0.002452066032285     1  1  1
   1         0.977612412629128         0.833162453702548         0.922876779039893     1  1  1
   1         0.923326228671355         0.968699588807268         0.831883762564788     1  1  1
   6         0.979801406990032         0.942222511146880         0.918599281962867     1  1  1
 Force (eV/Angstrom)
   1         0.643417809953676         0.918122085829403        -0.409759853650532
   1         0.017005310737870         0.881358587247807         0.046191519220245
   1        -0.219113247980344        -0.100042001098305        -0.640295600423996
   1         0.808252159495760        -0.273602095019489         0.769239776590667
   6        -1.238864812390776        -1.432139839568783         0.236151646058906
 Velocity (bohr/fs)
   1         0.043623586914969         0.029872519311557         0.026814615294713
   1         0.015791071198779         0.018568782633656         0.038661851919515
   1        -0.011815663053252        -0.006187532631370        -0.014579004439543
   1         0.022440759953763         0.040774796541221         0.003500484292208
   6         0.013407226511020         0.012582750384435         0.014692185955079
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6220000000E+03, Etot,Ep,Ek (eV) =   -0.2193398097E+03  -0.2195416895E+03   0.2018797716E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6220000000E+03   0.31236E+03   0.30000E+03   0.43548E+03   0.10000E+03   0.27107E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.083209555422222         0.988247807652426         0.895650464886153     1  1  1
   1         0.942487655914525         0.004647947625351         0.004475855965210     1  1  1
   1         0.977092021802054         0.832882903465682         0.922411735462479     1  1  1
   1         0.924126914782109         0.970988243498138         0.831700843694660     1  1  1
   6         0.980560646369542         0.942945884098407         0.919367273834637     1  1  1
 Force (eV/Angstrom)
   1         0.880812140370736         1.048908370205173        -0.434787772452105
   1        -0.036571384144903         1.003289926090399         0.252509215285552
   1        -0.253405604221083        -0.403333083585364        -0.623656018470830
   1         0.586138244734605        -0.196372322971286         0.427652056191638
   6        -1.170795936801009        -1.461141413270408         0.376340673585179
 Velocity (bohr/fs)
   1         0.029838163078393         0.012082323986949         0.034452863692549
   1         0.015968030465768         0.001523665173649         0.035960346005278
   1        -0.007542113221101        -0.001634913199073        -0.003147587039772
   1         0.009829629519094         0.045025334029329        -0.007324431723862
   6         0.015236197931930         0.014778797577332         0.014227294393671
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6230000000E+03, Etot,Ep,Ek (eV) =   -0.2193405093E+03  -0.2195577576E+03   0.2172483624E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6230000000E+03   0.33614E+03   0.30000E+03   0.43448E+03   0.10000E+03   0.27141E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.084366968195577         0.988385171387240         0.897681720420435     1  1  1
   1         0.943350150683395         0.004248404088600         0.006257945151046     1  1  1
   1         0.976814189741748         0.832989421941273         0.922543652773883     1  1  1
   1         0.924366551857522         0.973464864941493         0.831108578094913     1  1  1
   6         0.981413936734599         0.943786631722686         0.920105033955391     1  1  1
 Force (eV/Angstrom)
   1         0.857325443852864         1.025513607485540        -0.385414275242747
   1        -0.030855668503115         0.980424953017081         0.322942043880991
   1        -0.267343673615459        -0.620884441748539        -0.573434877825194
   1         0.262235851610125        -0.045929883509268        -0.060654456179792
   6        -0.814409188351825        -1.345435228680202         0.691677877252729
 Velocity (bohr/fs)
   1         0.014118118160168        -0.006679140562601         0.041870926076571
   1         0.016577853477451        -0.016417427227532         0.030755856024476
   1        -0.002832358301222         0.007628303735204         0.007679129344350
   1         0.002156773800969         0.047216760993588        -0.010643627401714
   6         0.016743000679896         0.016909034570421         0.013416651066746
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6240000000E+03, Etot,Ep,Ek (eV) =   -0.2193416318E+03  -0.2195955285E+03   0.2538967015E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6240000000E+03   0.39285E+03   0.30000E+03   0.43407E+03   0.10000E+03   0.27180E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.084703752699804         0.987540917857908         0.900081892860027     1  1  1
   1         0.944242180366944         0.002910401956023         0.007730915585771     1  1  1
   1         0.976792257908962         0.833690248364230         0.923224459511842     1  1  1
   1         0.924355177890918         0.975985450274030         0.830574370682691     1  1  1
   6         0.982332649249149         0.944735459248227         0.920787231032244     1  1  1
 Force (eV/Angstrom)
   1         0.567918481539496         0.851600581370680        -0.272208085072568
   1         0.030604131725136         0.819928304515299         0.253626001565298
   1        -0.259028459541329        -0.691678621078495        -0.492732333788749
   1        -0.051111918863619         0.112948963691091        -0.512002817407489
   6        -0.284594202133901        -1.097132722779217         1.016641031029109
 Velocity (bohr/fs)
   1         0.001227942647046        -0.023656116167578         0.047818587031157
   1         0.016580128423626        -0.032700162457450         0.025541265617423
   1         0.001928250785212         0.019499372224216         0.017321747172211
   1         0.000247329038822         0.046610627762019        -0.005464406754712
   6         0.017577162000470         0.018762983089252         0.012120009428667
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6250000000E+03, Etot,Ep,Ek (eV) =   -0.2193428282E+03  -0.2196373054E+03   0.2944772051E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6250000000E+03   0.45564E+03   0.30000E+03   0.43428E+03   0.10000E+03   0.27225E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.084496928048542         0.985881515873471         0.902742621721101     1  1  1
   1         0.945104915905748         0.000787567937062         0.008961116290328     1  1  1
   1         0.977018267016146         0.835053146621958         0.924376907544387     1  1  1
   1         0.924392728035698         0.978397921338830         0.830530250190028     1  1  1
   6         0.983274223446380         0.945772420333690         0.921387760511942     1  1  1
 Force (eV/Angstrom)
   1         0.028833065801482         0.547958820807112        -0.114662118946024
   1         0.130880864712637         0.554198576229600         0.066980804646426
   1        -0.227019685285593        -0.590316980536929        -0.386225204571876
   1        -0.281681616643690         0.232830971965691        -0.808732274329818
   6         0.349806645758041        -0.744785820917567         1.235628311353529
 Velocity (bohr/fs)
   1        -0.004169191166967        -0.036313995996917         0.051317514296695
   1         0.015119627586027        -0.045128025754762         0.022641637049189
   1         0.006324162097671         0.031093982815047         0.025271205321932
   1         0.003257176690788         0.043483328651935         0.006480571108741
   6         0.017527664702680         0.020161029008037         0.010410500627152
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6260000000E+03, Etot,Ep,Ek (eV) =   -0.2193428703E+03  -0.2196650809E+03   0.3222106556E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6260000000E+03   0.49855E+03   0.30000E+03   0.43493E+03   0.10000E+03   0.27275E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.084262504509307         0.983697610035922         0.905513104674836     1  1  1
   1         0.945842372837413         0.998134257397633         0.010127203253509     1  1  1
   1         0.977461578400696         0.836981093783167         0.925899048700348     1  1  1
   1         0.924699902626096         0.980587527587365         0.831260244791265     1  1  1
   6         0.984187697392533         0.946869210667169         0.921889030968955     1  1  1
 Force (eV/Angstrom)
   1        -0.655941846673858         0.175411822964868         0.049224268656425
   1         0.236834248038067         0.239246963531778        -0.177091720139132
   1        -0.172030827767708        -0.326134854336390        -0.260412676135319
   1        -0.399284732156080         0.288363331600104        -0.903451694156081
   6         0.988661895025165        -0.372013953704200         1.284304839910723
 Velocity (bohr/fs)
   1         0.001502499206342        -0.042856296857237         0.051909346586176
   1         0.011793942587314        -0.052304097222537         0.023637500986108
   1         0.009933250380887         0.039382546470976         0.031119520566253
   1         0.009415965090565         0.038769548835226         0.021965886619530
   6         0.016511745466040         0.021008698071554         0.008497830672341
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6270000000E+03, Etot,Ep,Ek (eV) =   -0.2193417225E+03  -0.2196769788E+03   0.3352563468E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6270000000E+03   0.51873E+03   0.30000E+03   0.43576E+03   0.10000E+03   0.27327E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.084655945716351         0.981345800747359         0.908236470367936     1  1  1
   1         0.946353133033980         0.995251940682095         0.011462801658135     1  1  1
   1         0.978069556962035         0.839221215840077         0.927670455762515     1  1  1
   1         0.925389270864177         0.982501113681142         0.832855019512271     1  1  1
   6         0.985021751328182         0.947995885182753         0.922287132178330     1  1  1
 Force (eV/Angstrom)
   1        -1.227406633511322        -0.153711365295980         0.165102107787218
   1         0.302614132449054        -0.055805493833536        -0.383330011716268
   1        -0.098658663141308         0.051282778182431        -0.122262144918889
   1        -0.388825483882627         0.265080819590722        -0.778818109903568
   6         1.408016041004308        -0.098751861429823         1.113213918909393
 Velocity (bohr/fs)
   1         0.018535858920732        -0.043052559899011         0.049970938317788
   1         0.006915069447873        -0.053963176555321         0.028706061080476
   1         0.012381417312323         0.041868360610331         0.034580503995096
   1         0.016543782881913         0.033764095299547         0.037180652771776
   6         0.014692628209973         0.021366016927377         0.006678075218197
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6280000000E+03, Etot,Ep,Ek (eV) =   -0.2193418867E+03  -0.2196873162E+03   0.3454294298E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6280000000E+03   0.53447E+03   0.30000E+03   0.43675E+03   0.10000E+03   0.27381E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.086224255333516         0.979141123324009         0.910801801025550     1  1  1
   1         0.946574232269816         0.992423040747945         0.013165321919887     1  1  1
   1         0.978771971176192         0.841412250239787         0.929558891629885     1  1  1
   1         0.926450821201972         0.984160965541647         0.835195275616196     1  1  1
   6         0.985742698195246         0.949130492515320         0.922595808012277     1  1  1
 Force (eV/Angstrom)
   1        -1.337440070962993        -0.326614179388140         0.192690701343447
   1         0.280825513522567        -0.269315134127181        -0.442044466743342
   1        -0.018677623142502         0.430929241056780         0.022183013681204
   1        -0.247313092563345         0.157565819611241        -0.442982644444726
   6         1.315855225141228         0.014060940027475         0.665379318107176
 Velocity (bohr/fs)
   1         0.041732817417380        -0.038708404864139         0.046734992508893
   1         0.001638330986548        -0.051022724129821         0.036170903906217
   1         0.013442628868681         0.037507143942932         0.035485638578637
   1         0.022297140433533         0.029941599190437         0.048230849783686
   6         0.012625165932684         0.021430298704348         0.005328094229787
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6290000000E+03, Etot,Ep,Ek (eV) =   -0.2193435946E+03  -0.2196950381E+03   0.3514434457E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6290000000E+03   0.54378E+03   0.30000E+03   0.43782E+03   0.10000E+03   0.27435E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.089072756899217         0.977249079604261         0.913182688963244     1  1  1
   1         0.946526526518303         0.989851928114934         0.015290965265436     1  1  1
   1         0.979492263531795         0.843190801002460         0.931426094010892     1  1  1
   1         0.927749098580283         0.985669996069661         0.837959552823626     1  1  1
   6         0.986357941346683         0.950263970321191         0.922851033386871     1  1  1
 Force (eV/Angstrom)
   1        -0.881773618314086        -0.339480507969625         0.154120486395712
   1         0.165573024497205        -0.387231478474545        -0.314882410809388
   1         0.053201623790812         0.685908242352645         0.170214860998086
   1         0.016302536719543        -0.031071525698801         0.072204265926319
   6         0.639494864919805         0.075795009758129        -0.085967327808439
 Velocity (bohr/fs)
   1         0.061803805580356        -0.032684118582030         0.043598366560011
   1        -0.002398981785925        -0.045084792440933         0.043016693688880
   1         0.013130387279825         0.027406254597399         0.033745555825935
   1         0.024386443574671         0.028797560881703         0.051584239537133
   6         0.011141023638465         0.021362096587427         0.004888311172548
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6300000000E+03, Etot,Ep,Ek (eV) =   -0.2193440056E+03  -0.2196775520E+03   0.3335463913E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6300000000E+03   0.51609E+03   0.30000E+03   0.43860E+03   0.10000E+03   0.27487E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.092765288422677         0.975681985183120         0.915416053426749     1  1  1
   1         0.946320334971831         0.987651471806440         0.017718012715592     1  1  1
   1         0.980161631519342         0.844312803312340         0.933130367450781     1  1  1
   1         0.929031771239773         0.987208768129943         0.840654716414755     1  1  1
   6         0.986921813357849         0.951391359452560         0.923113164586512     1  1  1
 Force (eV/Angstrom)
   1        -0.095362540471648        -0.283592372093710         0.107085461223164
   1        -0.011519485697604        -0.433959658723472        -0.041687854348653
   1         0.105590866478105         0.710468213482813         0.322675962378985
   1         0.323974762358963        -0.255762322263900         0.636166340095317
   6        -0.328916659232142         0.263010291744945        -1.027133293750307
 Velocity (bohr/fs)
   1         0.070641209734524        -0.027048929658653         0.041235970587019
   1        -0.003792271115678        -0.037657784544451         0.046241582578957
   1         0.011694237977054         0.014777161936538         0.029287758035015
   1         0.021308911350111         0.031391740430530         0.045177601854084
   6         0.010905289764993         0.021104937892407         0.005733172519155
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6310000000E+03, Etot,Ep,Ek (eV) =   -0.2193420146E+03  -0.2196303653E+03   0.2883507440E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6310000000E+03   0.44616E+03   0.30000E+03   0.43868E+03   0.10000E+03   0.27531E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.096549100564352         0.974386344174586         0.917546916142145     1  1  1
   1         0.946125169828083         0.985866399837886         0.020184963602656     1  1  1
   1         0.980729928378516         0.844754748469500         0.934525776831642     1  1  1
   1         0.930004336634417         0.988992354797482         0.842740944290406     1  1  1
   6         0.987512107510561         0.952497620754245         0.923457806235266     1  1  1
 Force (eV/Angstrom)
   1         0.674133440003704        -0.243985895468386         0.089088358497424
   1        -0.195414035438443        -0.449081154395755         0.275989286607987
   1         0.136820245707481         0.508090021919108         0.473406759045678
   1         0.520761378111724        -0.417461930006312         1.016772456858356
   6        -1.140819078971304         0.599568468478020        -1.855898682267593
 Velocity (bohr/fs)
   1         0.065406696298657        -0.022277412064630         0.039461737473496
   1        -0.001920725228361        -0.029671396485843         0.044122516129354
   1         0.009501826049009         0.003756290878998         0.022087835397700
   1         0.013668957992691         0.037480507845598         0.030228110875327
   6         0.012020842924236         0.020450226684093         0.007921440345435
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6320000000E+03, Etot,Ep,Ek (eV) =   -0.2193403409E+03  -0.2195819862E+03   0.2416452628E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6320000000E+03   0.37389E+03   0.30000E+03   0.43803E+03   0.10000E+03   0.27569E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.099687635043969         0.973324245427658         0.919592503859632     1  1  1
   1         0.946117054168070         0.984511186440627         0.022387738718207     1  1  1
   1         0.981167261480320         0.844710352018303         0.935468043275879     1  1  1
   1         0.930478431452440         0.991175534249189         0.843853921894121     1  1  1
   6         0.988194044583559         0.953555718235411         0.923951533727809     1  1  1
 Force (eV/Angstrom)
   1         1.204598642403373        -0.248836841981337         0.102782573418732
   1        -0.335935668749062        -0.460846139563594         0.535786391481849
   1         0.152550273408114         0.179026055867511         0.604392722103260
   1         0.457721547627766        -0.410717343053087         1.003481136237832
   6        -1.481346088812637         0.941488589732212        -2.247009188286960
 Velocity (bohr/fs)
   1         0.048415088158532        -0.017820230055708         0.037726420490767
   1         0.002884901951518        -0.021441842011449         0.036780663425102
   1         0.006884704366700        -0.002458116832383         0.012340013125006
   1         0.004819373423578         0.044970717763965         0.011956555436945
   6         0.014011108630473         0.019280539491237         0.011035613674767
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6330000000E+03, Etot,Ep,Ek (eV) =   -0.2193404803E+03  -0.2195577413E+03   0.2172610287E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6330000000E+03   0.33616E+03   0.30000E+03   0.43701E+03   0.10000E+03   0.27602E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.101673132825566         0.972500332247711         0.921539708534919     1  1  1
   1         0.946430494701635         0.983597093008437         0.024077661378233     1  1  1
   1         0.981458574109128         0.844494592587727         0.935831787576666     1  1  1
   1         0.930514397151510         0.993751850595114         0.844006371621475     1  1  1
   6         0.988994979387254         0.954538185175882         0.924625765287755     1  1  1
 Force (eV/Angstrom)
   1         1.417359664426004        -0.293029594217523         0.135669298485569
   1        -0.404453178782855        -0.480250194356355         0.669347360098381
   1         0.158820307885813        -0.150724139096180         0.693334798026510
   1         0.137294201811792        -0.223402737459038         0.605758112359090
   6        -1.308789235401552         1.152567872182558        -2.106375795999925
 Velocity (bohr/fs)
   1         0.024701601532856        -0.012919487563260         0.035569816680347
   1         0.009581118664048        -0.012930388846936         0.025881205937234
   1         0.004068609962792        -0.002714084718329         0.000603120088906
   1        -0.000562061506051         0.050705819656748        -0.002597708564783
   6         0.016128866397897         0.017691116820888         0.014339903178237
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6340000000E+03, Etot,Ep,Ek (eV) =   -0.2193411701E+03  -0.2195580243E+03   0.2168542363E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6340000000E+03   0.33553E+03   0.30000E+03   0.43600E+03   0.10000E+03   0.27636E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.102301939963617         0.971956905749256         0.923357051134622     1  1  1
   1         0.947131076098017         0.983142693020047         0.025126887591535     1  1  1
   1         0.981597864614603         0.844423105662149         0.935531874757149     1  1  1
   1         0.930418945424441         0.996542007091328         0.843578992259632     1  1  1
   6         0.989901050289900         0.955428065405994         0.925469203720837     1  1  1
 Force (eV/Angstrom)
   1         1.299254175000157        -0.362693238357071         0.175353191112400
   1        -0.390900609820747        -0.506537953537184         0.651985404345255
   1         0.159525602694875        -0.396380454591773         0.726414724704175
   1        -0.288605309683690         0.052869363479996         0.037248163137897
   6        -0.780746755159053         1.214757209407938        -1.595888555348146
 Velocity (bohr/fs)
   1         0.000132032375114        -0.006989006296679         0.032756870483546
   1         0.016774448695119        -0.004005690278504         0.013930822608831
   1         0.001189429362082         0.002234032660759        -0.012237363007790
   1         0.000806424759917         0.052248155731487        -0.008413178885004
   6         0.017714857957489         0.015894278855343         0.017149981606721
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6350000000E+03, Etot,Ep,Ek (eV) =   -0.2193416999E+03  -0.2195722220E+03   0.2305220474E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6350000000E+03   0.35668E+03   0.30000E+03   0.43520E+03   0.10000E+03   0.27671E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.101687106530363         0.971760647676224         0.925006546405471     1  1  1
   1         0.948205825895837         0.983173149006759         0.025552036148329     1  1  1
   1         0.981584457891552         0.844731032422121         0.934536640852182     1  1  1
   1         0.930599745472523         0.999281557257642         0.843115959114428     1  1  1
   6         0.990869839211526         0.956220363205938         0.926440841173692     1  1  1
 Force (eV/Angstrom)
   1         0.859533588986404        -0.447852733138293         0.214319871120398
   1        -0.297992747636357        -0.534601126004000         0.484234879674581
   1         0.156268364926086        -0.517395977891204         0.699270234809160
   1        -0.651503048285122         0.302692763312533        -0.469957053101799
   6        -0.059653192004753         1.196895006466441        -0.926781653503478
 Velocity (bohr/fs)
   1        -0.019392452295610         0.000341724708649         0.029232593638420
   1         0.023004930459847         0.005410568391156         0.003654631550130
   1        -0.001666670984038         0.010498399471666        -0.025131527316882
   1         0.009308942483144         0.049032384635383        -0.004499677877668
   6         0.018352735088539         0.014063795879062         0.019064729032440
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6360000000E+03, Etot,Ep,Ek (eV) =   -0.2193421364E+03  -0.2195903746E+03   0.2482382196E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6360000000E+03   0.38409E+03   0.30000E+03   0.43469E+03   0.10000E+03   0.27710E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.100249531200849         0.971993072334884         0.926450895607068     1  1  1
   1         0.949565813084497         0.983715322917921         0.025513677137480     1  1  1
   1         0.981421471754115         0.845534208411932         0.932872068452064     1  1  1
   1         0.931404161467944         0.001731371198098         0.843102766861988     1  1  1
   6         0.991843420122364         0.956916513460937         0.927486927747150     1  1  1
 Force (eV/Angstrom)
   1         0.136180871087825        -0.537595111764667         0.245796291131914
   1        -0.140307169971673        -0.556964537375445         0.193767347576977
   1         0.149367367825301        -0.498051690506330         0.616419248982608
   1        -0.857807023013861         0.452649608738218        -0.783816801564588
   6         0.718974637525373         1.139850170178505        -0.266931799932035
 Velocity (bohr/fs)
   1        -0.028397882118984         0.009254301323441         0.025071216078980
   1         0.026968997778218         0.015282894618531        -0.002477348773978
   1        -0.004430898333516         0.019682300161810        -0.037030871748170
   1         0.022959428113111         0.042200925420041         0.006839689898247
   6         0.017852299464373         0.012290168555188         0.019970776820213
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6370000000E+03, Etot,Ep,Ek (eV) =   -0.2193416837E+03  -0.2196071246E+03   0.2654408310E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6370000000E+03   0.41071E+03   0.30000E+03   0.43445E+03   0.10000E+03   0.27751E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.098681604120631         0.972740080748432         0.927659969644027     1  1  1
   1         0.951060101699606         0.984790620915799         0.025289844845515     1  1  1
   1         0.981115511807373         0.846814117361960         0.930617462168107     1  1  1
   1         0.933029666698018         0.003747910857936         0.843839840718869     1  1  1
   6         0.992759245218446         0.957521098628877         0.928554457168219     1  1  1
 Force (eV/Angstrom)
   1        -0.694763107062408        -0.609227964835876         0.262087789910604
   1         0.044882288766221        -0.557460555974008        -0.147767892454580
   1         0.137599078972424        -0.358501430741034         0.489309231589075
   1        -0.882363072370330         0.472979287310532        -0.866854616290113
   6         1.401057900530732         1.055997826717298         0.265869145897047
 Velocity (bohr/fs)
   1        -0.023345958773131         0.019626386042771         0.020477816431157
   1         0.027832038444550         0.025361965852283        -0.002893376542609
   1        -0.007026277131276         0.027429128527454        -0.047031289171807
   1         0.038697855446533         0.033829362687858         0.021768674271770
   6         0.016243160532760         0.010623484466015         0.019971583391786
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6380000000E+03, Etot,Ep,Ek (eV) =   -0.2193410029E+03  -0.2196299767E+03   0.2889737692E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6380000000E+03   0.44712E+03   0.30000E+03   0.43458E+03   0.10000E+03   0.27796E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.097778701332052         0.974070239579213         0.928618174362998     1  1  1
   1         0.952511429178767         0.986399517787285         0.025207455351833     1  1  1
   1         0.980677842607371         0.848437182356986         0.927894491168433     1  1  1
   1         0.935499766108766         0.005311716755278         0.845406664128212     1  1  1
   6         0.993562522199002         0.958040854636401         0.929600629105535     1  1  1
 Force (eV/Angstrom)
   1        -1.300215970663559        -0.619374996735606         0.258781991907472
   1         0.203604289652724        -0.512667247559395        -0.431736776836607
   1         0.118466349820680        -0.130347431212980         0.331925213109149
   1        -0.724157703199496         0.352911890027230        -0.708932663601631
   6         1.706044126990840         0.915003180181723         0.548407211073128
 Velocity (bohr/fs)
   1        -0.005302990830073         0.030738103502810         0.015766971650487
   1         0.025584678851284         0.035040404022240         0.002347773245685
   1        -0.009342181280159         0.031850370055105        -0.054458688749508
   1         0.053227533064257         0.026359846739777         0.036020392344210
   6         0.013884819919006         0.009127462873177         0.019353534487549
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6390000000E+03, Etot,Ep,Ek (eV) =   -0.2193421757E+03  -0.2196674962E+03   0.3253205688E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6390000000E+03   0.50336E+03   0.30000E+03   0.43527E+03   0.10000E+03   0.27846E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.098120359741498         0.975993261523013         0.929328674059771     1  1  1
   1         0.953767867497688         0.988499137568047         0.025538322465003     1  1  1
   1         0.980126777921092         0.850185015358873         0.924853802766265     1  1  1
   1         0.938663026193576         0.006537716892225         0.847652074868458     1  1  1
   6         0.994228751273525         0.958487107697622         0.930602747047564     1  1  1
 Force (eV/Angstrom)
   1        -1.357767175626408        -0.516139309923791         0.227777665806559
   1         0.282910188090998        -0.397567712845691        -0.549449640875712
   1         0.089214884534683         0.129229009612541         0.160453757593981
   1        -0.403792380966467         0.091440025319093        -0.324755770412458
   6         1.390557480247266         0.699618316088254         0.482625521187039
 Velocity (bohr/fs)
   1         0.018736311254422         0.041007909568793         0.011366434118772
   1         0.021184549935761         0.043272741090136         0.011221808707314
   1        -0.011220489627192         0.031860485271504        -0.058911857248077
   1         0.063428926871943         0.022341044009691         0.045369265967128
   6         0.011534449293812         0.007901939083883         0.018570963994188
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6400000000E+03, Etot,Ep,Ek (eV) =   -0.2193443707E+03  -0.2197014820E+03   0.3571112444E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6400000000E+03   0.55255E+03   0.30000E+03   0.43644E+03   0.10000E+03   0.27901E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.099761667117624         0.978410329819418         0.929821145943445     1  1  1
   1         0.954753505387628         0.990979307472910         0.026395120437915     1  1  1
   1         0.979490317126717         0.851809150902299         0.921659528709648     1  1  1
   1         0.942212794628343         0.007676191025779         0.850208340451138     1  1  1
   6         0.994783275739785         0.958877159853060         0.931566095290715     1  1  1
 Force (eV/Angstrom)
   1        -0.856410516352858        -0.286365929912524         0.168503550604884
   1         0.262947040140606        -0.202517199924135        -0.454220157839211
   1         0.047518231022506         0.338696580897192        -0.011121379666105
   1         0.021035320120230        -0.280484510102543         0.221344218712490
   6         0.525519918519970         0.438158635454791         0.072179628676896
 Velocity (bohr/fs)
   1         0.038761752905748         0.048265918676843         0.007782391877939
   1         0.016247713965684         0.048700022491283         0.020299188117363
   1        -0.012457129774599         0.027628477766479        -0.060262447506339
   1         0.066890654093013         0.024050798070194         0.046304539591347
   6         0.010080115606478         0.007038348004333         0.018149857926201
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6410000000E+03, Etot,Ep,Ek (eV) =   -0.2193442096E+03  -0.2197013598E+03   0.3571502080E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6410000000E+03   0.55261E+03   0.30000E+03   0.43760E+03   0.10000E+03   0.27957E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.102222726998166         0.981101506366180         0.930152326945032     1  1  1
   1         0.955487451488913         0.993653325980347         0.027686696014365     1  1  1
   1         0.978808372083676         0.853109087518778         0.918475899990355     1  1  1
   1         0.945742428144143         0.009083143739659         0.852552736288920     1  1  1
   6         0.995295584765499         0.959232014370553         0.932523645285853     1  1  1
 Force (eV/Angstrom)
   1        -0.105053210414625         0.017452249369109         0.088149378594729
   1         0.169573994802851         0.051807743997327        -0.198767746689356
   1        -0.008957999693530         0.419659008117701        -0.178628344341847
   1         0.416939137986018        -0.653128676180593         0.745603119571825
   6        -0.470901492834817         0.179666515026407        -0.461120879993869
 Velocity (bohr/fs)
   1         0.047457412621765         0.050698024843603         0.005461174264309
   1         0.012335911954668         0.050063067303313         0.026204934177640
   1        -0.012805875796807         0.020769766447245        -0.058546315128960
   1         0.062929530291906         0.032494572232740         0.037559285056058
   6         0.010038659339381         0.006569408738203         0.018445070616747
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6420000000E+03, Etot,Ep,Ek (eV) =   -0.2193422284E+03  -0.2196699204E+03   0.3276920226E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6420000000E+03   0.50703E+03   0.30000E+03   0.43830E+03   0.10000E+03   0.28007E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.104784343364984         0.983775977694061         0.930399131736279     1  1  1
   1         0.956059082083476         0.996277754335540         0.029168531232698     1  1  1
   1         0.978135001599849         0.854007328317263         0.915463253562658     1  1  1
   1         0.948872969290072         0.011115268444986         0.854183443991283     1  1  1
   6         0.995845721689401         0.959572436131426         0.933518237494631     1  1  1
 Force (eV/Angstrom)
   1         0.559326408999262         0.314734893565959        -0.000858962723899
   1         0.053577118953122         0.314345489056801         0.104871420010217
   1        -0.076561061269776         0.335867220487154        -0.338112488956852
   1         0.623214148238859        -0.850234871307467         0.986420216618142
   6        -1.165081856690891        -0.108620083118431        -0.757978266522031
 Velocity (bohr/fs)
   1         0.043348879930387         0.047693661520703         0.004671703240338
   1         0.010317691093652         0.046751508239860         0.027054150307853
   1        -0.012032425241506         0.013936644398468        -0.053872813339304
   1         0.053522187323370         0.046091276377131         0.021894538552988
   6         0.011280397120257         0.006515483349095         0.019370386555508
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6430000000E+03, Etot,Ep,Ek (eV) =   -0.2193415289E+03  -0.2196356346E+03   0.2941057891E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6430000000E+03   0.45506E+03   0.30000E+03   0.43846E+03   0.10000E+03   0.28053E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.106810574871612         0.986149186120213         0.930646758722992     1  1  1
   1         0.956579428887611         0.998601292525344         0.030549983973756     1  1  1
   1         0.977534915038297         0.854584078440554         0.912774246971587     1  1  1
   1         0.951406972503490         0.013961234353553         0.854869954456995     1  1  1
   6         0.996489450582168         0.959921583431521         0.934573718711261     1  1  1
 Force (eV/Angstrom)
   1         0.971578707953809         0.553442194369428        -0.084369939428313
   1        -0.036268710967981         0.536609896902253         0.346790388202543
   1        -0.146982107703252         0.121931113998954        -0.486763509762701
   1         0.573151549362770        -0.737218803620393         0.793749941759050
   6        -1.367386933811052        -0.468411716800901        -0.569833470304022
 Velocity (bohr/fs)
   1         0.029503084624837         0.039841703802744         0.005442529544495
   1         0.010161150579564         0.039055306850453         0.022969235524698
   1        -0.010010658558986         0.009796229711546        -0.046412478858573
   1         0.042702029773344         0.060448507531887         0.005794343087579
   6         0.013202581827680         0.006953459803400         0.020378217105853
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6440000000E+03, Etot,Ep,Ek (eV) =   -0.2193418833E+03  -0.2196110525E+03   0.2691692093E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6440000000E+03   0.41648E+03   0.30000E+03   0.43824E+03   0.10000E+03   0.28094E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.107906815370571         0.987992642031396         0.930975144256948     1  1  1
   1         0.957134491947655         0.000411190003737         0.031599490429934     1  1  1
   1         0.977075519125206         0.855044116620031         0.910551168342126     1  1  1
   1         0.953392357491153         0.017512862965964         0.854796690853833     1  1  1
   6         0.997243022774444         0.960308358624080         0.935674975111932     1  1  1
 Force (eV/Angstrom)
   1         1.091038800260147         0.704152328774450        -0.153085574517359
   1        -0.074293672447118         0.682047896884410         0.463441328049883
   1        -0.207429075917612        -0.138844108911581        -0.612067306503126
   1         0.354083469370422        -0.362577801925276         0.282791427083521
   6        -1.168059933123973        -0.880172435469097         0.023834127613267
 Velocity (bohr/fs)
   1         0.010848381928948         0.028467781178796         0.007590122105169
   1         0.011161097677727         0.028033535368060         0.015641346703200
   1        -0.006805296810520         0.009949194035051        -0.036474445214968
   1         0.034315940963954         0.070395275956328        -0.003942100579562
   6         0.015127026943207         0.007977056952510         0.020792639423996
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6450000000E+03, Etot,Ep,Ek (eV) =   -0.2193419346E+03  -0.2195922896E+03   0.2503550199E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6450000000E+03   0.38737E+03   0.30000E+03   0.43774E+03   0.10000E+03   0.28133E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.107958718169501         0.989162086327845         0.931450062651844     1  1  1
   1         0.957760668595034         0.001568234135602         0.032205392817661     1  1  1
   1         0.976814673441503         0.855637055790131         0.908913957935668     1  1  1
   1         0.955038815287655         0.021411549508536         0.854452740499220     1  1  1
   6         0.998090426166875         0.960765838781018         0.936774316897833     1  1  1
 Force (eV/Angstrom)
   1         0.920311979240560         0.755671010980978        -0.201129116288378
   1        -0.052867992358311         0.734717100024925         0.431407732542882
   1        -0.245563198192574        -0.356561654126892        -0.696732919424087
   1         0.114336624011444         0.097520137127807        -0.282782150644894
   6        -0.742653544581928        -1.226761733573382         0.754860191790617
 Velocity (bohr/fs)
   1        -0.007342654780141         0.015264862904705         0.010793706735466
   1         0.012311171814988         0.015220044887136         0.007548162622014
   1        -0.002708349042256         0.014429737415735        -0.024637408534268
   1         0.030079461081464         0.072792507587677        -0.003942184477426
   6         0.016577289327837         0.009576254010523         0.020201597860866
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6460000000E+03, Etot,Ep,Ek (eV) =   -0.2193418560E+03  -0.2195776124E+03   0.2357564713E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6460000000E+03   0.36478E+03   0.30000E+03   0.43701E+03   0.10000E+03   0.28170E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.107129702255477         0.989608205546030         0.932117500981561     1  1  1
   1         0.958437450259881         0.002022010183666         0.032398353558334     1  1  1
   1         0.976788879806866         0.856571294259303         0.907943657316866     1  1  1
   1         0.956575830553863         0.025216890190549         0.854379468016690     1  1  1
   6         0.998997487519838         0.961321865701271         0.937813020153350     1  1  1
 Force (eV/Angstrom)
   1         0.476184717970652         0.704253745381080        -0.225310083037662
   1         0.022069324929802         0.696386584775793         0.261176348256639
   1        -0.251841556333067        -0.468190836803884        -0.724745407516826
   1        -0.053041123476047         0.493666000138340        -0.712242041375041
   6        -0.196363247890140        -1.423794014326984         1.408050564820433
 Velocity (bohr/fs)
   1        -0.019972834926737         0.002061027399651         0.014650503475347
   1         0.012589720785905         0.002276872602099         0.001284301257621
   1         0.001790273595361         0.021888954868674        -0.011781289805452
   1         0.029525092986299         0.067445708394558         0.005057002431164
   6         0.017290018236984         0.011588068625532         0.018559913668953
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6470000000E+03, Etot,Ep,Ek (eV) =   -0.2193418204E+03  -0.2195680182E+03   0.2261978565E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6470000000E+03   0.34999E+03   0.30000E+03   0.43614E+03   0.10000E+03   0.28205E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.105844884354360         0.989380216073937         0.933000605164643     1  1  1
   1         0.959093107260754         0.001809207954128         0.032341317409094     1  1  1
   1         0.977004147839009         0.857953683006508         0.907667079920200     1  1  1
   1         0.958163616557907         0.028549695876515         0.854987950587395     1  1  1
   6         0.999920322891491         0.961992267147481         0.938738613566956     1  1  1
 Force (eV/Angstrom)
   1        -0.195885582138248         0.563140687494483        -0.230422209363203
   1         0.131655108663730         0.584471128613118        -0.015446505140094
   1        -0.220357275731686        -0.431558245396286        -0.685111833316956
   1        -0.124472947148988         0.746145327346340        -0.930044782637606
   6         0.409508052613122        -1.461457385189281         1.866678065401147
 Velocity (bohr/fs)
   1        -0.022507913303627        -0.009401527460649         0.018772232487051
   1         0.011199407945855        -0.009307446712487        -0.000938125900391
   1         0.006060929104895         0.030026455671660         0.000969725623566
   1         0.031130563801251         0.056232620354183         0.019910154952816
   6         0.017128237888242         0.013778021030087         0.016074341756841
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6480000000E+03, Etot,Ep,Ek (eV) =   -0.2193412071E+03  -0.2195653858E+03   0.2241786638E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6480000000E+03   0.34686E+03   0.30000E+03   0.43524E+03   0.10000E+03   0.28239E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.104747567299474         0.988613190730498         0.934104268506670     1  1  1
   1         0.959622744551470         0.001036952445711         0.032299066588889     1  1  1
   1         0.977430340918425         0.859749157471030         0.908046288656985     1  1  1
   1         0.959870547537649         0.031168294428087         0.856486668069078     1  1  1
   6         0.000810262149717         0.962780068648722         0.939514255220198     1  1  1
 Force (eV/Angstrom)
   1        -0.941975242580330         0.377479248936354        -0.230382589866639
   1         0.239532251126185         0.435478983651036        -0.326769381234844
   1        -0.150976085610663        -0.242131681034215        -0.575270729500341
   1        -0.108044976321863         0.828712088893897        -0.930957892507325
   6         0.965212699016867        -1.402452022180720         2.067094231588024
 Velocity (bohr/fs)
   1        -0.012216884884692        -0.017908671996204         0.022939838209507
   1         0.007842319288469        -0.018532068356178         0.002156939274180
   1         0.009419338227924         0.036119434731873         0.012368863805419
   1         0.033233499860186         0.041989312144405         0.036741414981799
   6         0.016084802638153         0.015951774517964         0.013088545059122
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6490000000E+03, Etot,Ep,Ek (eV) =   -0.2193405740E+03  -0.2195790976E+03   0.2385235336E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6490000000E+03   0.36906E+03   0.30000E+03   0.43458E+03   0.10000E+03   0.28276E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.104551904941089         0.987484843855186         0.935428453084028     1  1  1
   1         0.959923102590005         0.999847858305994         0.032569598030833     1  1  1
   1         0.978001047664971         0.861776399350986         0.908976144089742     1  1  1
   1         0.961680898709270         0.032993653292221         0.858876494486623     1  1  1
   6         0.001622665090338         0.963680530256411         0.940123845520178     1  1  1
 Force (eV/Angstrom)
   1        -1.461891423976330         0.228141755819673        -0.244846929149324
   1         0.296014690657477         0.297618710137131        -0.568796756106418
   1        -0.052545456226787         0.064081369998240        -0.407243951320655
   1        -0.014050317450054         0.732967884422814        -0.724147551277744
   6         1.239205885095314        -1.328647669628648         1.945176107018774
 Velocity (bohr/fs)
   1         0.009524139714679        -0.023386022859909         0.027237903824799
   1         0.002998731498255        -0.025162342495808         0.010256608733048
   1         0.011260025529408         0.037729755406481         0.021254912329719
   1         0.034337752779990         0.027865183219710         0.051710501524118
   6         0.014411613334880         0.018024723287059         0.010043167080194
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6500000000E+03, Etot,Ep,Ek (eV) =   -0.2193417047E+03  -0.2196170947E+03   0.2753899812E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6500000000E+03   0.42610E+03   0.30000E+03   0.43450E+03   0.10000E+03   0.28319E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.105755558837123         0.986138120661363         0.936987004100771     1  1  1
   1         0.959940116625429         0.998373884802541         0.033384579308947     1  1  1
   1         0.978622050698770         0.863742302816083         0.910295811700920     1  1  1
   1         0.963504698785007         0.034117418414290         0.861959471860854     1  1  1
   6         0.002335521618878         0.964687723207151         0.940577178248556     1  1  1
 Force (eV/Angstrom)
   1        -1.458703419626844         0.175465066814806        -0.278895036414566
   1         0.259741788817407         0.207066046105543        -0.646593707630074
   1         0.053563001501709         0.403670261023103        -0.210319972987759
   1         0.150312188399600         0.446030168940498        -0.319400015991141
   6         1.003438527998001        -1.239654479840519         1.453880425848656
 Velocity (bohr/fs)
   1         0.035938551638167        -0.027036319268378         0.031974725178272
   1        -0.002027635171587        -0.029726806845287         0.021248829864757
   1         0.011250822657567         0.033499321223957         0.026840277215745
   1         0.033105374657906         0.017202101927644         0.061148543012128
   6         0.012709410010123         0.019974106092592         0.007463228282271
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6510000000E+03, Etot,Ep,Ek (eV) =   -0.2193440176E+03  -0.2196615881E+03   0.3175704679E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6510000000E+03   0.49137E+03   0.30000E+03   0.43507E+03   0.10000E+03   0.28368E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.108355477443370         0.984623443051741         0.938812512260384     1  1  1
   1         0.959708506925134         0.996701708560291         0.034818477334400     1  1  1
   1         0.979191783455306         0.865321814823913         0.911816796695869     1  1  1
   1         0.965184620673202         0.034814245355367         0.865348177572161     1  1  1
   6         0.002967771118022         0.965794498605952         0.940913719585180     1  1  1
 Force (eV/Angstrom)
   1        -0.908172954405794         0.196017776252228        -0.306822482201812
   1         0.124317292844513         0.166977305425252        -0.523749011362528
   1         0.135244919677087         0.647030344401420        -0.027286829393635
   1         0.368588823104401        -0.013608068926356         0.241496786746637
   6         0.287540027568941        -1.002858317484204         0.614015809520511
 Velocity (bohr/fs)
   1         0.057345029038688        -0.030396080332386         0.037272065150443
   1        -0.005501138115069        -0.033109725631923         0.031833630676426
   1         0.009543208123029         0.023996586306538         0.028989238057634
   1         0.028412335808166         0.013291194702833         0.061853114545540
   6         0.011729536439152         0.021676209518855         0.005893661646318
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6520000000E+03, Etot,Ep,Ek (eV) =   -0.2193441084E+03  -0.2196800387E+03   0.3359303301E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6520000000E+03   0.51977E+03   0.30000E+03   0.43591E+03   0.10000E+03   0.28420E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.111824695339620         0.982921138060245         0.940931709595215     1  1  1
   1         0.959357901240780         0.994869702351350         0.036753705686317     1  1  1
   1         0.979632060349848         0.866281992137542         0.913363900527878     1  1  1
   1         0.966511730907324         0.035524097882153         0.868505723586146     1  1  1
   6         0.003576922293942         0.966981834425368         0.941200936534682     1  1  1
 Force (eV/Angstrom)
   1        -0.088626542711909         0.211283790149112        -0.293715821555268
   1        -0.072795112581092         0.147472868779291        -0.247793055333066
   1         0.163698294124900         0.673164913751852         0.105510466751059
   1         0.582422547379146        -0.533356351640983         0.820094843249455
   6        -0.579763232610838        -0.498637532710229        -0.387278550704324
 Velocity (bohr/fs)
   1         0.066360272142216        -0.034079792701999         0.042703447105395
   1        -0.005967114453983        -0.035953672456332         0.038811602992796
   1         0.006839509180195         0.012056490800078         0.028281768692672
   1         0.019811209178468         0.018238044329717         0.052251879142875
   6         0.011951338570729         0.022815869115975         0.005721564405423
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6530000000E+03, Etot,Ep,Ek (eV) =   -0.2193421844E+03  -0.2196697732E+03   0.3275888316E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6530000000E+03   0.50687E+03   0.30000E+03   0.43662E+03   0.10000E+03   0.28471E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.115378746185674         0.981016593123290         0.943332050465429     1  1  1
   1         0.959076974728633         0.992896535739534         0.038926120497072     1  1  1
   1         0.979915645933371         0.866597818858323         0.914810010189790     1  1  1
   1         0.967281348755814         0.036744476840662         0.870878278303580     1  1  1
   6         0.004232646319748         0.968209226201513         0.941519263883726     1  1  1
 Force (eV/Angstrom)
   1         0.677798435794210         0.166811501987759        -0.227879845833255
   1        -0.273172755527615         0.111970351009805         0.087749087789366
   1         0.133448107085832         0.448256353951419         0.180372284958107
   1         0.676803801831054        -0.869920450096559         1.163825787297371
   6        -1.212120175363306         0.144816931708832        -1.209013158883089
 Velocity (bohr/fs)
   1         0.061031690154303        -0.037499358005522         0.047420856932398
   1        -0.002838115647274        -0.038300125985577         0.040259070892641
   1         0.004152060950135         0.001914144842797         0.025696191038173
   1         0.008422528011068         0.030929545023473         0.034308925886778
   6         0.013311407013512         0.023084424665788         0.006933175590628
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6540000000E+03, Etot,Ep,Ek (eV) =   -0.2193417617E+03  -0.2196572820E+03   0.3155203511E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6540000000E+03   0.48820E+03   0.30000E+03   0.43714E+03   0.10000E+03   0.28519E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.118284011251286         0.978952376925989         0.945950516955029     1  1  1
   1         0.959057528016424         0.990816191583879         0.041014542254143     1  1  1
   1         0.980071495556273         0.866484576503288         0.916083468267563     1  1  1
   1         0.967403132883262         0.038797539954716         0.872136823926516     1  1  1
   6         0.004985740940643         0.969424984716281         0.941934712238709     1  1  1
 Force (eV/Angstrom)
   1         1.196112511606541         0.061023644955441        -0.124473625471212
   1        -0.420519087133782         0.038880616549869         0.374303484251072
   1         0.067919667859846         0.074461674860855         0.220591125776650
   1         0.551519597367554        -0.807853931805571         1.072495719397030
   6        -1.394529515546512         0.641378401346360        -1.550064680128471
 Velocity (bohr/fs)
   1         0.044083685270643        -0.039559942148231         0.050607608341650
   1         0.003435764524827        -0.039664450655568         0.036080180076986
   1         0.002330852723605        -0.002813415833112         0.022069802146680
   1        -0.002686661034018         0.046103653727837         0.014083211388732
   6         0.015289896222251         0.022487689712167         0.009027360225253
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6550000000E+03, Etot,Ep,Ek (eV) =   -0.2193424585E+03  -0.2196529140E+03   0.3104554788E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6550000000E+03   0.48036E+03   0.30000E+03   0.43757E+03   0.10000E+03   0.28567E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.120044362507189         0.976829749155236         0.948688129069612     1  1  1
   1         0.959440600386186         0.988698631067400         0.042744682307794     1  1  1
   1         0.980162332761923         0.866300059749719         0.917145777457794     1  1  1
   1         0.966997004797415         0.041623877416941         0.872368781207573     1  1  1
   6         0.005850859246613         0.970589220784772         0.942474678544468     1  1  1
 Force (eV/Angstrom)
   1         1.403370486356142        -0.082573121416499        -0.005024994769905
   1        -0.485049672345136        -0.072019796267867         0.548062084057202
   1        -0.001633433516844        -0.310654478852426         0.252641822927054
   1         0.226046848056419        -0.367054267969485         0.596917037466192
   6        -1.145222997909306         0.841515843214605        -1.398992000996244
 Velocity (bohr/fs)
   1         0.020573469587464        -0.039365044609045         0.051778818345689
   1         0.011625899589370        -0.039364733649016         0.027738131497841
   1         0.001731347488352        -0.000677243459986         0.017789793890757
   1        -0.009719118970557         0.056729745610837        -0.001015273197959
   6         0.017217609393017         0.021362149034109         0.011265741868906
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6560000000E+03, Etot,Ep,Ek (eV) =   -0.2193430660E+03  -0.2196459062E+03   0.3028401983E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6560000000E+03   0.46858E+03   0.30000E+03   0.43788E+03   0.10000E+03   0.28614E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.120461413501305         0.974786160025166         0.951430551087821     1  1  1
   1         0.960287960239670         0.986650007593648         0.043950219665188     1  1  1
   1         0.980254733483190         0.866412900142268         0.917966258969464     1  1  1
   1         0.966374505629860         0.044801557663589         0.872029372038723     1  1  1
   6         0.006807974243244         0.971685857204238         0.943127027010372     1  1  1
 Force (eV/Angstrom)
   1         1.287348262383156        -0.237393323655071         0.108202284845173
   1        -0.455874774950345        -0.206226027033458         0.577597726786694
   1        -0.051288067246448        -0.598439370474660         0.291202759541126
   1        -0.168279661666691         0.206116870062628        -0.008846373425756
   6        -0.616776399141743         0.840799324004214        -0.975633898435977
 Velocity (bohr/fs)
   1        -0.003761899474466        -0.036471207588027         0.050845663427893
   1         0.020135798178755        -0.036848225818849         0.017557451355072
   1         0.002209979546418         0.007544773183585         0.012871160669468
   1        -0.010241576325538         0.058185293863795        -0.006333895462223
   6         0.018554995388928         0.020085244655417         0.013068121273090
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6570000000E+03, Etot,Ep,Ek (eV) =   -0.2193428048E+03  -0.2196285442E+03   0.2857394642E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6570000000E+03   0.44212E+03   0.30000E+03   0.43792E+03   0.10000E+03   0.28659E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.119646220213045         0.972969802774997         0.954069402339100     1  1  1
   1         0.961571681489156         0.984798782796009         0.044602882934704     1  1  1
   1         0.980396226924326         0.867098564155405         0.918508002438025     1  1  1
   1         0.965913083038853         0.047781943718712         0.871698430580898     1  1  1
   6         0.007814635387395         0.972714951533248         0.943857748937266     1  1  1
 Force (eV/Angstrom)
   1         0.846513938799217        -0.376652832283165         0.196130591751128
   1        -0.335345835337695        -0.345460439011783         0.456627136718904
   1        -0.068026788942643        -0.729631657162470         0.340988709666069
   1        -0.505424190386189         0.681023016146842        -0.516711561021398
   6         0.055639886632366         0.771882270767358        -0.483176385391329
 Velocity (bohr/fs)
   1        -0.023060952642845        -0.030917658064198         0.048093219355795
   1         0.027291746963735        -0.031858669119929         0.008203726162416
   1         0.003289085663062         0.019556098638224         0.007153501501943
   1        -0.004148471319363         0.050161833013202        -0.001580650142849
   6         0.018980907063405         0.018861193282686         0.014175381836032
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6580000000E+03, Etot,Ep,Ek (eV) =   -0.2193422976E+03  -0.2196038625E+03   0.2615648828E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6580000000E+03   0.40471E+03   0.30000E+03   0.43759E+03   0.10000E+03   0.28699E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.118020747382318         0.971513976014194         0.956520518221989     1  1  1
   1         0.963176394346187         0.983278231261540         0.044818464650734     1  1  1
   1         0.980602835318557         0.868482628488060         0.918723352963728     1  1  1
   1         0.965935450333595         0.050110457438792         0.871862083231995     1  1  1
   6         0.008816826934403         0.973682039934486         0.944627284814406     1  1  1
 Force (eV/Angstrom)
   1         0.129472166785396        -0.478480500530296         0.244746556383031
   1        -0.142832099097655        -0.469900097987301         0.210768782172999
   1        -0.049903164750014        -0.694050709459139         0.398643580539174
   1        -0.724144561185336         0.948951157239196        -0.827406911356923
   6         0.781250413528711         0.692712596195544        -0.030136279129124
 Velocity (bohr/fs)
   1        -0.031887955498438        -0.023183670533572         0.044105843077304
   1         0.031616478605497        -0.024484394273959         0.002167671296307
   1         0.004355666459703         0.032432151118600         0.000464127236908
   1         0.006971980928026         0.035420038431606         0.010575811435906
   6         0.018345693811106         0.017749542127732         0.014564994437604
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6590000000E+03, Etot,Ep,Ek (eV) =   -0.2193416068E+03  -0.2195793155E+03   0.2377086727E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6590000000E+03   0.36780E+03   0.30000E+03   0.43689E+03   0.10000E+03   0.28736E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.116271344344118         0.970516148753787         0.958737363741879     1  1  1
   1         0.964917825481089         0.982207466102641         0.044832299384750     1  1  1
   1         0.980857210809876         0.870531035208399         0.918557123549349     1  1  1
   1         0.966650965722920         0.051530639146525         0.872817726260142     1  1  1
   6         0.009756260003148         0.974593482172013         0.945399241563249     1  1  1
 Force (eV/Angstrom)
   1        -0.707455180974525        -0.526144628140247         0.250270438713915
   1         0.086707047173471        -0.561318164981986        -0.107020796441550
   1         0.000744621379582        -0.497599181399769         0.460008273322351
   1        -0.800002263328745         0.966020020568147        -0.907354237773926
   6         1.417009215250054         0.616488313749786         0.303502921980606
 Velocity (bohr/fs)
   1        -0.026660567846566        -0.014097650938792         0.039628815787381
   1         0.032124084185915        -0.015157861344972         0.001229354899102
   1         0.004800265619696         0.043209658020890        -0.007301682463278
   1         0.020756652959057         0.018100677061439         0.026265319236815
   6         0.016677179254389         0.016755837495525         0.014357504741233
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6600000000E+03, Etot,Ep,Ek (eV) =   -0.2193405132E+03  -0.2195678803E+03   0.2273670821E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6600000000E+03   0.35180E+03   0.30000E+03   0.43604E+03   0.10000E+03   0.28771E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.115199114396734         0.970021944894036         0.960714651462093     1  1  1
   1         0.966576260999153         0.981673992304289         0.044948573970020     1  1  1
   1         0.981110873552778         0.873055741749160         0.917950576171905     1  1  1
   1         0.968132239876739         0.052026150598515         0.874641884906214     1  1  1
   6         0.010581863574340         0.975455401404151         0.946146817676636     1  1  1
 Force (eV/Angstrom)
   1        -1.344497875459865        -0.526305020541633         0.243793716196808
   1         0.291353429835631        -0.604544933010795        -0.386903000506337
   1         0.066361289076240        -0.198171821191443         0.510017303893137
   1        -0.732107709142020         0.733179582644657        -0.760971222793674
   6         1.714499217576155         0.602637605352169         0.395261995156188
 Velocity (bohr/fs)
   1        -0.008102316468758        -0.004579097343485         0.035160406164244
   1         0.028704833756989        -0.004613575072528         0.005696495098288
   1         0.004193347078713         0.049502342508476        -0.016074777173422
   1         0.034613345205695         0.002732794604961         0.041353970110247
   6         0.014300313784883         0.015830501235939         0.013827130885160
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6610000000E+03, Etot,Ep,Ek (eV) =   -0.2193413566E+03  -0.2195814001E+03   0.2400434807E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6610000000E+03   0.37141E+03   0.30000E+03   0.43540E+03   0.10000E+03   0.28808E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.115413832098338         0.970031517961865         0.962458580873883     1  1  1
   1         0.967955814253143         0.981719186345021         0.045435190462091     1  1  1
   1         0.981301015551973         0.875770137514452         0.916855842399995     1  1  1
   1         0.970314284416502         0.051819865671802         0.877194441970757     1  1  1
   6         0.011269740035226         0.976268910269521         0.946862642073925     1  1  1
 Force (eV/Angstrom)
   1        -1.478221756018556        -0.503077459249817         0.263309135238267
   1         0.422769649609780        -0.597000644020933        -0.546501569193536
   1         0.134195063281169         0.150707058739052         0.541810640462875
   1        -0.509251824598609         0.229797405645038        -0.371770375007317
   6         1.431275033236327         0.723257042831182         0.111809607949054
 Velocity (bohr/fs)
   1         0.017426893532313         0.004730832415375         0.030574072104688
   1         0.022246169616752         0.006253430286355         0.014138382493015
   1         0.002379477511476         0.049931622793625        -0.025587707957268
   1         0.045840435516147        -0.005976551334356         0.051598699273116
   6         0.011912620329155         0.014824125786832         0.013442255349985
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6620000000E+03, Etot,Ep,Ek (eV) =   -0.2193431584E+03  -0.2196059356E+03   0.2627772300E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6620000000E+03   0.40659E+03   0.30000E+03   0.43511E+03   0.10000E+03   0.28849E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.117043497378748         0.970522634634379         0.963950471901129     1  1  1
   1         0.968930694196330         0.982335826863499         0.046444915932228     1  1  1
   1         0.981362706607253         0.878340277123992         0.915242489787052     1  1  1
   1         0.972983782637205         0.051393619645607         0.880102856057324     1  1  1
   6         0.011842641013850         0.977024319311050         0.947569484714880     1  1  1
 Force (eV/Angstrom)
   1        -1.040063021514149        -0.470567466921921         0.333398536643777
   1         0.437825220645582        -0.536329031837537        -0.494485282023265
   1         0.167712414586720         0.423108698953024         0.522156032035308
   1        -0.176319865297052        -0.482840912025140         0.195318792165176
   6         0.614096206123004         1.068126158484918        -0.556003490882115
 Velocity (bohr/fs)
   1         0.040202737158857         0.013536661201741         0.025177335108620
   1         0.014462786908961         0.016503478138355         0.023553264380930
   1        -0.000351030795984         0.044741924597360        -0.035210423693340
   1         0.052040875491466        -0.003687978023091         0.053194560747689
   6         0.010360150528917         0.013464437008980         0.013779405680172
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6630000000E+03, Etot,Ep,Ek (eV) =   -0.2193425006E+03  -0.2196176785E+03   0.2751778723E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6630000000E+03   0.42577E+03   0.30000E+03   0.43501E+03   0.10000E+03   0.28891E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.119668706560542         0.971464176485169         0.965123235266859     1  1  1
   1         0.969486489700142         0.983465839250543         0.047927960611546     1  1  1
   1         0.981263864052478         0.880505418886139         0.913129331640685     1  1  1
   1         0.975822053483181         0.051429546887148         0.882824311826612     1  1  1
   6         0.012366211147029         0.977693924913452         0.948320991566430     1  1  1
 Force (eV/Angstrom)
   1        -0.300762725623679        -0.419925886536442         0.416664982176096
   1         0.350905932535545        -0.432746682517999        -0.258864694567796
   1         0.144907879114584         0.524899204605792         0.428583292789860
   1         0.150774878989567        -1.196321454510447         0.752771259435641
   6        -0.341753024475388         1.522802952720161        -1.335595356849628
 Velocity (bohr/fs)
   1         0.052329418708025         0.021590451444128         0.018393618839900
   1         0.007329353244704         0.025267982109216         0.030366703995059
   1        -0.003178427835171         0.036167961890355        -0.043809089890671
   1         0.052271909177081         0.011498683876705         0.044619855078262
   6         0.010153437656127         0.011497879974100         0.015215159751980
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6640000000E+03, Etot,Ep,Ek (eV) =   -0.2193407805E+03  -0.2196258672E+03   0.2850867162E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6640000000E+03   0.44111E+03   0.30000E+03   0.43507E+03   0.10000E+03   0.28935E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.122581804544327         0.972807669608841         0.965897168683495     1  1  1
   1         0.969706399537539         0.985010074921862         0.049658789475697     1  1  1
   1         0.981026316292027         0.882168129361743         0.910605935388985     1  1  1
   1         0.978516003256150         0.052610587937657         0.884825218147486     1  1  1
   6         0.012917234577366         0.978241202521713         0.949179787874370     1  1  1
 Force (eV/Angstrom)
   1         0.412898538998492        -0.336003527960459         0.464481574151530
   1         0.212723342846695        -0.299677056579715         0.059931531121068
   1         0.064573085412168         0.422480519247471         0.254795621937677
   1         0.300413692805273        -1.537762634613299         0.986156261990041
   6        -0.978593272716684         1.755331649219357        -1.761915904747821
 Velocity (bohr/fs)
   1         0.051315241211840         0.028427219982338         0.010424362797838
   1         0.002231783520272         0.031892160875210         0.032165893134913
   1        -0.005073013282125         0.027599680559369        -0.049989697992810
   1         0.048191274433559         0.036226257275579         0.028892665818638
   6         0.011155601817235         0.009009722874453         0.017566220819521
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6650000000E+03, Etot,Ep,Ek (eV) =   -0.2193423515E+03  -0.2196523949E+03   0.3100434828E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6650000000E+03   0.47972E+03   0.30000E+03   0.43552E+03   0.10000E+03   0.28983E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.125099677802410         0.974472783880640         0.966226502312534     1  1  1
   1         0.969722691495757         0.986841160197380         0.051332252133115     1  1  1
   1         0.980726959448813         0.883426443280897         0.907838649851470     1  1  1
   1         0.980922398319858         0.055263568842769         0.885882179887958     1  1  1
   6         0.013546869197627         0.978647472917375         0.950180120313487     1  1  1
 Force (eV/Angstrom)
   1         0.888415349825796        -0.224723064263954         0.453734045915605
   1         0.074814814402099        -0.156392313455587         0.351566649692782
   1        -0.052504582812340         0.169392796844554         0.018569999457826
   1         0.204743769532949        -1.266224347211354         0.726061023405875
   6        -1.108700231517835         1.478951194622181        -1.547050904161472
 Velocity (bohr/fs)
   1         0.039545912379240         0.033498537291519         0.002119847135161
   1        -0.000368765934894         0.036016938480767         0.028444225791156
   1        -0.005182163101268         0.022246666391033        -0.052462068354306
   1         0.043622534840783         0.061586045651648         0.013407048983416
   6         0.012739891293493         0.006554849967339         0.020077780062151
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6660000000E+03, Etot,Ep,Ek (eV) =   -0.2193441885E+03  -0.2196799294E+03   0.3357409339E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6660000000E+03   0.51948E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.29035E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.126767163665576         0.976353002113931         0.966121523642301     1  1  1
   1         0.969667371031776         0.988821943530287         0.052669196688464     1  1  1
   1         0.980477859768994         0.884522615135245         0.905053589189443     1  1  1
   1         0.983132813518030         0.059128574308484         0.886244159104358     1  1  1
   6         0.014265566605152         0.978934937966129         0.951304728604317     1  1  1
 Force (eV/Angstrom)
   1         1.091767253354695        -0.092218809759094         0.382986369786636
   1        -0.029107618986249        -0.015309281570696         0.541882112183703
   1        -0.172496853364181        -0.133300798988642        -0.237377543126701
   1        -0.017179931909691        -0.543179693153031         0.147438210010792
   6        -0.865849496237979         0.787018406456428        -0.836180970362115
 Velocity (bohr/fs)
   1         0.021636766549343         0.036365019520159        -0.005447610492027
   1        -0.000782150451485         0.037569840167517         0.020363706276295
   1        -0.003147207574465         0.021920243538991        -0.050483131562339
   1         0.041926172033123         0.077950637872610         0.005506956775537
   6         0.014238606422767         0.004834942448236         0.021886691540402
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6670000000E+03, Etot,Ep,Ek (eV) =   -0.2193439106E+03  -0.2196817820E+03   0.3378713907E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6670000000E+03   0.52278E+03   0.30000E+03   0.43722E+03   0.10000E+03   0.29088E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.127389614556510         0.978321491799768         0.965649952047536     1  1  1
   1         0.969639912256909         0.990817380842413         0.053487453990353     1  1  1
   1         0.980393873343682         0.885746381947532         0.902495745302261     1  1  1
   1         0.985359673273970         0.063513509066644         0.886465011093109     1  1  1
   6         0.015053818403752         0.979159181189076         0.952496507989516     1  1  1
 Force (eV/Angstrom)
   1         1.011312290468591         0.044525857315118         0.264393680696679
   1        -0.082634692627784         0.109348223249406         0.597740436551314
   1        -0.263968392600574        -0.385212668381377        -0.466168005574940
   1        -0.200331143107265         0.250570647642364        -0.426394077851665
   6        -0.459192664526205        -0.013953632241372         0.024472940707647
 Velocity (bohr/fs)
   1         0.002616117553786         0.036796363598733        -0.011302638060116
   1         0.000228468140382         0.036719334200285         0.010056744492290
   1         0.000800266626707         0.026609777366316        -0.044120132609901
   1         0.043893383317497         0.080597049399901         0.008029886382758
   6         0.015244334820157         0.004248173800813         0.022502791042732
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6680000000E+03, Etot,Ep,Ek (eV) =   -0.2193427174E+03  -0.2196601674E+03   0.3174500201E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6680000000E+03   0.49118E+03   0.30000E+03   0.43776E+03   0.10000E+03   0.29137E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.127044041623556         0.980247361524326         0.964925303945928     1  1  1
   1         0.969691551058427         0.992708150500241         0.053733556688234     1  1  1
   1         0.980562556341256         0.887338872687897         0.900384115447663     1  1  1
   1         0.987778289148195         0.067658598666418         0.887094005679963     1  1  1
   6         0.015878957520882         0.979384545318600         0.953686321443574     1  1  1
 Force (eV/Angstrom)
   1         0.661555780790905         0.170473910720451         0.112448666511839
   1        -0.080667889816328         0.207542008556443         0.510485509266300
   1        -0.303501577086966        -0.516651490674148        -0.622645919996929
   1        -0.269506876186500         0.854951373259767        -0.803703565416283
   6        -0.007416741840783        -0.710971863167027         0.795405473029312
 Velocity (bohr/fs)
   1        -0.012513617549555         0.034851865049479        -0.014710871492830
   1         0.001705407569449         0.033853319033620         0.000033739520806
   1         0.005932572316545         0.034766407324251        -0.034272693619492
   1         0.048142687190002         0.070598499236548         0.019155122026640
   6         0.015598498894605         0.004798403958247         0.021880490086945
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6690000000E+03, Etot,Ep,Ek (eV) =   -0.2193417583E+03  -0.2196324959E+03   0.2907375545E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6690000000E+03   0.44985E+03   0.30000E+03   0.43789E+03   0.10000E+03   0.29182E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.126065230310457         0.982010054346474         0.964093020458916     1  1  1
   1         0.969820404821041         0.994400261830039         0.053491024827455     1  1  1
   1         0.981021749757795         0.889425900038104         0.898868479619919     1  1  1
   1         0.990454875858243         0.070985332447341         0.888492301901930     1  1  1
   6         0.016704692430890         0.979667022393535         0.954812239331977     1  1  1
 Force (eV/Angstrom)
   1         0.090951720825918         0.277709398088421        -0.057430891526794
   1        -0.030426549600329         0.276824334193817         0.301781197579017
   1        -0.279691365111942        -0.497428277464276        -0.680042161146148
   1        -0.229292077916966         1.194685987526998        -0.950408531094680
   6         0.449420060670857        -1.243508148235920         1.379864768358589
 Velocity (bohr/fs)
   1        -0.019319437660742         0.030798410472567        -0.015208462651272
   1         0.002710166682679         0.029472618257098        -0.007312554140343
   1         0.011207079542308         0.043937936465841        -0.022490936331761
   1         0.052653919232184         0.052061191447974         0.035019643454080
   6         0.015263011237947         0.006281885848715         0.020229424846500
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6700000000E+03, Etot,Ep,Ek (eV) =   -0.2193421071E+03  -0.2196123470E+03   0.2702398956E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6700000000E+03   0.41813E+03   0.30000E+03   0.43769E+03   0.10000E+03   0.29224E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.124999360396951         0.983506924913715         0.963315709577052     1  1  1
   1         0.969978382747545         0.995827398084327         0.052959629287662     1  1  1
   1         0.981748662559647         0.891989063620215         0.898003777256983     1  1  1
   1         0.993350939970221         0.073168517881337         0.890800325128301     1  1  1
   6         0.017494325063547         0.980049391484834         0.955827311566320     1  1  1
 Force (eV/Angstrom)
   1        -0.547403895289204         0.360700110530348        -0.223362574669350
   1         0.044069972583810         0.320644701289473         0.017961680142240
   1        -0.191272244889372        -0.322882591299666        -0.618752319183169
   1        -0.113874059871638         1.243631346716398        -0.884593208439083
   6         0.804411272443525        -1.596998731963807         1.706097338411094
 Velocity (bohr/fs)
   1        -0.015191197899567         0.025024514181042        -0.012668913457116
   1         0.002586772985836         0.024068995344680        -0.010204369175979
   1         0.015466563469973         0.051356983048185        -0.010744393505900
   1         0.055757578660192         0.030008588496916         0.051615746105746
   6         0.014311333008688         0.008437876440554         0.017887129773974
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6710000000E+03, Etot,Ep,Ek (eV) =   -0.2193422594E+03  -0.2196026218E+03   0.2603623775E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6710000000E+03   0.40285E+03   0.30000E+03   0.43734E+03   0.10000E+03   0.29264E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.124457463164211         0.984658534869013         0.962752200401825     1  1  1
   1         0.970094177083697         0.996947614594065         0.052411040904017     1  1  1
   1         0.982658660340933         0.894861289045677         0.897731341982760     1  1  1
   1         0.996356003848065         0.074161304678729         0.893955077212108     1  1  1
   6         0.018219338687391         0.980560048777293         0.956705331620114     1  1  1
 Force (eV/Angstrom)
   1        -1.038630160657014         0.431196180037729        -0.368046230909479
   1         0.115030291972892         0.350392875762950        -0.274615651549975
   1        -0.046135505019073        -0.016435808780303        -0.443502382494321
   1         0.060335827521954         1.020605592546963        -0.629380270082004
   6         0.903911654399125        -1.779417133087659         1.716322934196943
 Velocity (bohr/fs)
   1        -0.000846806047269         0.017862454415867        -0.007320100409680
   1         0.001147840114219         0.018000004633687        -0.007883142136422
   1         0.017613724043664         0.054425842808915        -0.001137161157591
   1         0.056241788555322         0.009530401549118         0.065308408472278
   6         0.013014688320456         0.011000630605993         0.015289457520300
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6720000000E+03, Etot,Ep,Ek (eV) =   -0.2193430010E+03  -0.2196003891E+03   0.2573880673E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6720000000E+03   0.39825E+03   0.30000E+03   0.43695E+03   0.10000E+03   0.29304E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.124909738304537         0.985397405674416         0.962540983513729     1  1  1
   1         0.970099864913532         0.997732436533147         0.052125313454248     1  1  1
   1         0.983612818831435         0.897749246757412         0.897883425303092     1  1  1
   1         0.999303314528380         0.074177172143003         0.897712269414033     1  1  1
   6         0.018871740356178         0.981213648088772         0.957445478062970     1  1  1
 Force (eV/Angstrom)
   1        -1.147567805453648         0.498588840002884        -0.476179474513038
   1         0.143321622741472         0.380942765583671        -0.492011937155578
   1         0.127443622553420         0.356930546025795        -0.190514238079717
   1         0.265540109976187         0.515386230700531        -0.206639415949321
   6         0.604977566416899        -1.744913661646889         1.369060038002904
 Velocity (bohr/fs)
   1         0.018925581673548         0.009453302912558         0.000315236476663
   1        -0.001188743445611         0.011385666829466        -0.000949617288108
   1         0.016878358056841         0.051346344032465         0.004597005023953
   1         0.053294504967569        -0.004361398889834         0.072869528567844
   6         0.011869417035642         0.013675654591657         0.012947602020264
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6730000000E+03, Etot,Ep,Ek (eV) =   -0.2193436299E+03  -0.2195930867E+03   0.2494568287E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6730000000E+03   0.38598E+03   0.30000E+03   0.43644E+03   0.10000E+03   0.29342E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.126460460468274         0.985659029362390         0.962785563593710     1  1  1
   1         0.969968365895546         0.998152621676951         0.052310537738472     1  1  1
   1         0.984444988828375         0.900295552068318         0.898217868041963     1  1  1
   1         0.001996451344620         0.073699714098901         0.901667255986182     1  1  1
   6         0.019475543687231         0.982007417727473         0.958075646804504     1  1  1
 Force (eV/Angstrom)
   1        -0.829731846845904         0.557106727973655        -0.539604283022519
   1         0.102956617464167         0.420272983421527        -0.570146314702586
   1         0.279587517066507         0.682964764473287         0.060968151275568
   1         0.471417591214685        -0.234546060891110         0.335955704845155
   6        -0.031169616686705        -1.419321091701566         0.721686438733558
 Velocity (bohr/fs)
   1         0.036808653550636        -0.000094607390513         0.009502176820511
   1        -0.003416130410576         0.004139320120280         0.008656742749801
   1         0.013197091478166         0.041941334245165         0.005768644324562
   1         0.046629320191228        -0.006901370480298         0.071699967602963
   6         0.011433887535691         0.016077359866919         0.011360691682117
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6740000000E+03, Etot,Ep,Ek (eV) =   -0.2193423528E+03  -0.2195741941E+03   0.2318413315E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6740000000E+03   0.35872E+03   0.30000E+03   0.43566E+03   0.10000E+03   0.29378E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.128805398427425         0.985387392859412         0.963546650598763     1  1  1
   1         0.969738317241141         0.998170523308211         0.053041503650614     1  1  1
   1         0.985009538842909         0.902188126410939         0.898493952325696     1  1  1
   1         0.004238349247227         0.073446762546890         0.905300667186286     1  1  1
   6         0.020081850898829         0.982915202578635         0.958647841890095     1  1  1
 Force (eV/Angstrom)
   1        -0.247902133920879         0.582655333950094        -0.553962414595116
   1        -0.008168928335667         0.462150464437411        -0.486310645026784
   1         0.352016962471774         0.823851652152871         0.206540397798232
   1         0.626430250939092        -1.031535329936371         0.855603953997605
   6        -0.728148619423518        -0.834906658539800        -0.014264985671428
 Velocity (bohr/fs)
   1         0.046554979006585        -0.010402830958173         0.019392600779846
   1        -0.004273408191299        -0.003841484370197         0.018211539223831
   1         0.007484741156181         0.028313401699501         0.003349246432463
   1         0.036700176751330         0.004549308979480         0.060923276776086
   6         0.012010222338707         0.017788355131624         0.010823747375487
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6750000000E+03, Etot,Ep,Ek (eV) =   -0.2193404585E+03  -0.2195652083E+03   0.2247497795E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6750000000E+03   0.34775E+03   0.30000E+03   0.43478E+03   0.10000E+03   0.29413E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.131387627254975         0.984558041148487         0.964837988071373     1  1  1
   1         0.969516087850201         0.997746056480181         0.054237964044167     1  1  1
   1         0.985237139717898         0.903292113455502         0.898572337018958     1  1  1
   1         0.005880630777493         0.074181192226148         0.908115097920031     1  1  1
   6         0.020746650878576         0.983890056157665         0.959221182893535     1  1  1
 Force (eV/Angstrom)
   1         0.355401510569455         0.555075825578695        -0.518794347812274
   1        -0.158270530631591         0.486878826063471        -0.283093953493862
   1         0.311656042037401         0.704814718630583         0.184604612471693
   1         0.673552444107306        -1.499739592517334         1.134744637626829
   6        -1.185555258958112        -0.248064518078524        -0.509961992792613
 Velocity (bohr/fs)
   1         0.045582734320701        -0.020692686660618         0.029094815750881
   1        -0.002768098257909        -0.012424684693806         0.025170179873924
   1         0.001482357031591         0.014487854037559        -0.000188342988993
   1         0.024942887486929         0.027442637932563         0.042922187824754
   6         0.013462754485740         0.018610347742978         0.011221644117591
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6760000000E+03, Etot,Ep,Ek (eV) =   -0.2193416319E+03  -0.2195916165E+03   0.2499846497E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6760000000E+03   0.38679E+03   0.30000E+03   0.43430E+03   0.10000E+03   0.29452E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.133629667267933         0.983197373217746         0.966625913287565     1  1  1
   1         0.969445354338145         0.996855551310267         0.055705400766163     1  1  1
   1         0.985166424754748         0.903721454848577         0.898474018962183     1  1  1
   1         0.006878190772504         0.076351166265806         0.909843355912077     1  1  1
   6         0.021506687472168         0.984884836960280         0.959835489556751     1  1  1
 Force (eV/Angstrom)
   1         0.815796923911162         0.471191178058823        -0.441685106395324
   1        -0.304621568614338         0.474011373572134        -0.030320880850369
   1         0.177770729575706         0.374285990751242         0.022605631737977
   1         0.583418947400075        -1.321404980989813         1.019323883368384
   6        -1.269149478761294         0.003948296543963        -0.561302824494361
 Velocity (bohr/fs)
   1         0.034990194256380        -0.029974439464140         0.037781573519784
   1         0.001418385400511        -0.021115157322014         0.028004762888899
   1        -0.002944111220275         0.004728263210721        -0.002062391612104
   1         0.013574600583308         0.052957602811566         0.023440384879847
   6         0.015325915021333         0.018795635897220         0.012034751413173
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6770000000E+03, Etot,Ep,Ek (eV) =   -0.2193440883E+03  -0.2196376007E+03   0.2935124161E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6770000000E+03   0.45414E+03   0.30000E+03   0.43450E+03   0.10000E+03   0.29497E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.135090829934454         0.981385683095081         0.968836617609357     1  1  1
   1         0.969666203296181         0.995511324469276         0.057201860506371     1  1  1
   1         0.984925548405208         0.903792531282934         0.898354062890838     1  1  1
   1         0.007317304632020         0.079785983534067         0.910595921417581     1  1  1
   6         0.022368675870966         0.985879300593037         0.960494886130321     1  1  1
 Force (eV/Angstrom)
   1         1.042924624669321         0.345171191346565        -0.336193165502420
   1        -0.403035258090026         0.412386183605216         0.192461966659038
   1         0.009849979022518        -0.026222037836490        -0.181156224693462
   1         0.390702702858485        -0.604826301643608         0.600077680987337
   6        -1.035821263366476        -0.133189581621151        -0.270021993002844
 Velocity (bohr/fs)
   1         0.018179565167308        -0.037357775071795         0.044816851673904
   1         0.007818567528470        -0.029131904408498         0.026538328254991
   1        -0.004640988379784         0.001580307016747        -0.000628430074367
   1         0.004764460214172         0.070378802698578         0.008794210973144
   6         0.017075425036300         0.018893732119639         0.012665740374256
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6780000000E+03, Etot,Ep,Ek (eV) =   -0.2193447033E+03  -0.2196676452E+03   0.3229418684E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6780000000E+03   0.49968E+03   0.30000E+03   0.43515E+03   0.10000E+03   0.29547E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.135553709585219         0.979243596575880         0.971369124599526     1  1  1
   1         0.970272835889376         0.993772363326988         0.058514096470527     1  1  1
   1         0.984675243697635         0.903888707340401         0.898407508787412     1  1  1
   1         0.007382439525801         0.083799737966272         0.910774095118640     1  1  1
   6         0.023313872630511         0.986884463452723         0.961175973789214     1  1  1
 Force (eV/Angstrom)
   1         1.031746695846843         0.199890468640834        -0.217573847984269
   1        -0.438163863643824         0.308286355055402         0.351159622399556
   1        -0.146305425060891        -0.388425281546343        -0.352630133613750
   1         0.160991954521964         0.270472683724669         0.099155422109625
   6        -0.599934586788865        -0.393799075895233         0.124813059631773
 Velocity (bohr/fs)
   1        -0.000584154485895        -0.042287415772264         0.049825225237227
   1         0.015426531419737        -0.035649803096096         0.021621711828257
   1        -0.003406859528001         0.005330455765088         0.004199234666036
   1        -0.000225170568732         0.073402760030820         0.002470214594052
   6         0.018316990141481         0.019293725020741         0.012775956299583
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6790000000E+03, Etot,Ep,Ek (eV) =   -0.2193439005E+03  -0.2196723645E+03   0.3284639817E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6790000000E+03   0.50822E+03   0.30000E+03   0.43588E+03   0.10000E+03   0.29598E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.135029005686165         0.976910175750119         0.974109892351765     1  1  1
   1         0.971298877069583         0.991738311796611         0.059490203937409     1  1  1
   1         0.984564981920774         0.904356682425608         0.898798490748342     1  1  1
   1         0.007293473605323         0.087554597095785         0.910857357671308     1  1  1
   6         0.024307262621154         0.987921260511019         0.961847035113972     1  1  1
 Force (eV/Angstrom)
   1         0.765562008766055         0.060712172473688        -0.104294516717119
   1        -0.390242426450574         0.172666570603491         0.399896715063069
   1        -0.244958389154093        -0.611648920715881        -0.423391874786934
   1        -0.050953663817986         0.964887619156537        -0.311591599533464
   6        -0.072339470452446        -0.590780613058301         0.438933275657446
 Velocity (bohr/fs)
   1        -0.016839354203616        -0.044644355327172         0.052736263578948
   1         0.022918794523087        -0.039999632283115         0.014829016320033
   1         0.000131804378794         0.014375315921048         0.011217724422150
   1        -0.001220377673332         0.062229927898454         0.004391527545150
   6         0.018827257007108         0.020041036904087         0.012348063727472
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6800000000E+03, Etot,Ep,Ek (eV) =   -0.2193429457E+03  -0.2196656037E+03   0.3226580084E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6800000000E+03   0.49924E+03   0.30000E+03   0.43652E+03   0.10000E+03   0.29648E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.133771509087829         0.974518641491041         0.976950490371900     1  1  1
   1         0.972698456640904         0.989538984559107         0.060083531969170     1  1  1
   1         0.984689193272339         0.905410125256721         0.899594741611367     1  1  1
   1         0.007253280315174         0.090385869899371         0.911238874378024     1  1  1
   6         0.025306463700029         0.989005515454291         0.962482836573310     1  1  1
 Force (eV/Angstrom)
   1         0.303844384496338        -0.051327359009537        -0.008245750555827
   1        -0.268308438304484         0.022850173831533         0.344582650508857
   1        -0.274745612280999        -0.675924842238771        -0.381616922575000
   1        -0.220682810070199         1.365973760950486        -0.573820898470717
   6         0.466026346649485        -0.662485373603406         0.617384528279314
 Velocity (bohr/fs)
   1        -0.026511267802695        -0.044729233354404         0.053754099032653
   1         0.028874853047367        -0.041767922683530         0.008095804189010
   1         0.004832105621282         0.026020376457620         0.018498376177775
   1         0.001236353951200         0.041149176911871         0.012399365570240
   6         0.018528442310643         0.020992286026260         0.011546301456394
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6810000000E+03, Etot,Ep,Ek (eV) =   -0.2193427216E+03  -0.2196611955E+03   0.3184738926E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6810000000E+03   0.49276E+03   0.30000E+03   0.43708E+03   0.10000E+03   0.29697E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.132223173936734         0.972176237561740         0.979798981189401     1  1  1
   1         0.974354859908405         0.987317785232381         0.060347026953183     1  1  1
   1         0.985076389955640         0.907110560472493         0.900756274569877     1  1  1
   1         0.007424323672382         0.091909638427703         0.912169650008615     1  1  1
   6         0.026268228505156         0.990142988384011         0.963069043033622     1  1  1
 Force (eV/Angstrom)
   1        -0.241739764720307        -0.127698663533806         0.066425177799345
   1        -0.089595222632969        -0.124414891937766         0.199965777728649
   1        -0.229309969429979        -0.572993383073538        -0.225366866926649
   1        -0.336496091389764         1.441592128574893        -0.677301898723704
   6         0.897896847781231        -0.613618880737382         0.631155751584348
 Velocity (bohr/fs)
   1        -0.027072953725242        -0.043110088160458         0.053227913293454
   1         0.032111801420960        -0.040849352171490         0.003170805253516
   1         0.009390879597347         0.037315829003668         0.023988052324363
   1         0.006275585274393         0.015757020217941         0.023714756681178
   6         0.017493202580832         0.021960869762404         0.010598639221994
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6820000000E+03, Etot,Ep,Ek (eV) =   -0.2193433081E+03  -0.2196613703E+03   0.3180622229E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6820000000E+03   0.49213E+03   0.30000E+03   0.43763E+03   0.10000E+03   0.29746E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.130906231060444         0.969956066250143         0.982583890109182     1  1  1
   1         0.976097023342011         0.985215675311150         0.060419115545097     1  1  1
   1         0.985683081166552         0.909359462517921         0.902133527735050     1  1  1
   1         0.007917459657339         0.092053521100852         0.913748736136477     1  1  1
   6         0.027157864529511         0.991329753815242         0.963604548241389     1  1  1
 Force (eV/Angstrom)
   1        -0.690629320735760        -0.186088578937430         0.135906877824143
   1         0.113489353941028        -0.256287888347691         0.009521775506980
   1        -0.116331747568977        -0.324510893387013         0.025507850202635
   1        -0.386798231445985         1.178269163260548        -0.616085175175595
   6         1.079741083698352        -0.405993172965675         0.440329404551037
 Velocity (bohr/fs)
   1        -0.018640431445781        -0.040272137015976         0.051397983930170
   1         0.031895698380065        -0.037406204252187         0.001276160217033
   1         0.012516928631758         0.045433027359149         0.025795615056296
   1         0.012817195873737        -0.007937500607676         0.035412393900979
   6         0.015992143455062         0.022734771776313         0.009785364685669
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6830000000E+03, Etot,Ep,Ek (eV) =   -0.2193446230E+03  -0.2196556670E+03   0.3110439858E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6830000000E+03   0.48127E+03   0.30000E+03   0.43807E+03   0.10000E+03   0.29794E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.130250355633101         0.967914018134973         0.985238709543447     1  1  1
   1         0.977730555248632         0.983358883066796         0.060482089933986     1  1  1
   1         0.986401124631542         0.911918985010535         0.903486364894479     1  1  1
   1         0.008780837264597         0.091069569541451         0.915917536374149     1  1  1
   6         0.027960764078393         0.992549133006773         0.964104681431572     1  1  1
 Force (eV/Angstrom)
   1        -0.868762755875336        -0.263473582736264         0.226406474863414
   1         0.294857742770313        -0.363928599967024        -0.164364278765452
   1         0.036582976932592         0.012342286223172         0.325652676563580
   1        -0.360367039659907         0.555958913775201        -0.384819217492928
   6         0.893619297629776         0.064058771163140        -0.010234333035499
 Velocity (bohr/fs)
   1        -0.004536994691434        -0.036206211833073         0.048121153470707
   1         0.028202530036665        -0.031796849075804         0.002676585090511
   1         0.013238191590431         0.048256339259896         0.022619652862982
   1         0.019574699842198        -0.023622187203776         0.044464762455927
   6         0.014494331058933         0.022994305508990         0.009458915581022
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6840000000E+03, Etot,Ep,Ek (eV) =   -0.2193450504E+03  -0.2196256419E+03   0.2805914854E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6840000000E+03   0.43415E+03   0.30000E+03   0.43803E+03   0.10000E+03   0.29838E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.130426056221317         0.966124165812793         0.987676813662753     1  1  1
   1         0.979081850577739         0.981850441730744         0.060702393111560     1  1  1
   1         0.987084151026580         0.914466693519261         0.904527488696721     1  1  1
   1         0.009989156669778         0.089553456473968         0.918454683930383     1  1  1
   6         0.028691878465570         0.993763366305350         0.964605636754015     1  1  1
 Force (eV/Angstrom)
   1        -0.740979427746812        -0.385112049054454         0.353572634114651
   1         0.415777399394476        -0.448286158278837        -0.263119035098937
   1         0.179908410953208         0.336295399153587         0.599202323830604
   1        -0.258940816741874        -0.387059918092337        -0.001981127620198
   6         0.396743049524511         0.887693137885519        -0.692184581278859
 Velocity (bohr/fs)
   1         0.010021817949744        -0.030340280759717         0.042875712760189
   1         0.021775411460611        -0.024451025247609         0.006542824999674
   1         0.011280202549250         0.045103194121069         0.014255089389408
   1         0.025175837179778        -0.025149741652214         0.047963057904316
   6         0.013514925200098         0.022271910440709         0.009992062879960
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6850000000E+03, Etot,Ep,Ek (eV) =   -0.2193423840E+03  -0.2195702265E+03   0.2278424647E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6850000000E+03   0.35253E+03   0.30000E+03   0.43717E+03   0.10000E+03   0.29873E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.131311019166799         0.964702941106299         0.989776479560232     1  1  1
   1         0.980035165548215         0.980771097999085         0.061174552710632     1  1  1
   1         0.987594969855703         0.916692501501994         0.904995058582667     1  1  1
   1         0.011445333123613         0.088407835514132         0.920993727813551     1  1  1
   6         0.029391122162353         0.994906290495434         0.965162195824304     1  1  1
 Force (eV/Angstrom)
   1        -0.423650523729384        -0.530066632897604         0.492294487603945
   1         0.459609911445475        -0.511236530742155        -0.262609285352429
   1         0.253647104363579         0.523855526316385         0.756373198788697
   1        -0.125369546784497        -1.411734959944741         0.417070521249514
   6        -0.171132639758255         1.928083221843828        -1.409805717287256
 Velocity (bohr/fs)
   1         0.020554951411958        -0.022063231739506         0.035225530594543
   1         0.013858243123563        -0.015772920643937         0.011297611322282
   1         0.007359044502163         0.037323826533847         0.001995008082242
   1         0.028651612763949        -0.008881100701073         0.044208910952913
   6         0.013343683255829         0.020134690713266         0.011587507460445
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6860000000E+03, Etot,Ep,Ek (eV) =   -0.2193393828E+03  -0.2195319388E+03   0.1925560281E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6860000000E+03   0.29794E+03   0.30000E+03   0.43578E+03   0.10000E+03   0.29903E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.132601498592044         0.963789093926737         0.991404923267631     1  1  1
   1         0.980548543865922         0.980181107700648         0.061898080800912     1  1  1
   1         0.987862998755150         0.918416877202603         0.904738631259166     1  1  1
   1         0.013021512774503         0.088613521254633         0.923133553567347     1  1  1
   6         0.030104113082646         0.995894330199220         0.965832005729322     1  1  1
 Force (eV/Angstrom)
   1        -0.075794147668095        -0.656364354991842         0.605977501629826
   1         0.430573236356628        -0.554539967194870        -0.169315414250871
   1         0.214423441560572         0.484069641415351         0.731067312249234
   1        -0.057974248272978        -1.981363842473382         0.629633432552196
   6        -0.518293271517721         2.703324115513978        -1.803191154583804
 Velocity (bohr/fs)
   1         0.025072023443424        -0.011332925582340         0.025292551088266
   1         0.005807258439778        -0.006133836504437         0.015204019963741
   1         0.003125725992965         0.028207960761903        -0.011457685110137
   1         0.030309808708817         0.021806726355963         0.034742322508364
   6         0.013866968655643         0.016619377754186         0.014026223971098
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6870000000E+03, Etot,Ep,Ek (eV) =   -0.2193411475E+03  -0.2195524183E+03   0.2112708119E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6870000000E+03   0.32689E+03   0.30000E+03   0.43469E+03   0.10000E+03   0.29935E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.133964527853127         0.963503515916621         0.992453327887355     1  1  1
   1         0.980649779312776         0.980121920700661         0.062783676885709     1  1  1
   1         0.987925782448158         0.919677903500928         0.903782429413203     1  1  1
   1         0.014653185129307         0.090715760039511         0.924670696876985     1  1  1
   6         0.030858738921081         0.996665209688040         0.966646667439755     1  1  1
 Force (eV/Angstrom)
   1         0.177683667232247        -0.719678779764701         0.658477706088020
   1         0.354938748669696        -0.571409066243297        -0.033246371230805
   1         0.077877012252470         0.246404073004210         0.538382754710281
   1        -0.116196870754362        -1.685181827597866         0.472736505071574
   6        -0.500250094497250         2.728715896558329        -1.639697029347496
 Velocity (bohr/fs)
   1         0.024150515365592         0.001112268678533         0.013856579135972
   1        -0.001297060459082         0.004049459422155         0.017036027047294
   1         0.000482105427329         0.021601418387763        -0.022938831513724
   1         0.031885045237512         0.054967658581010         0.024772280382103
   6         0.014640059518340         0.012496371666026         0.016639431699991
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6880000000E+03, Etot,Ep,Ek (eV) =   -0.2193450613E+03  -0.2196051394E+03   0.2600781632E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6880000000E+03   0.40241E+03   0.30000E+03   0.43437E+03   0.10000E+03   0.29976E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.135157479063526         0.963906811374102         0.992871440446951     1  1  1
   1         0.980411268898760         0.980609684028996         0.063701096255669     1  1  1
   1         0.987914022596206         0.920703072868394         0.902310889883874     1  1  1
   1         0.016396080634677         0.094431047703625         0.925755338814255     1  1  1
   6         0.031653550254638         0.997216889219565         0.967593047340149     1  1  1
 Force (eV/Angstrom)
   1         0.288634557212487        -0.700841139752362         0.636135589090679
   1         0.254655817300122        -0.555302417225530         0.103163259163242
   1        -0.103710830661684        -0.083573386008302         0.247689004230320
   1        -0.240958349142945        -0.722746962836101         0.066440936517260
   6        -0.200347428678899         2.060629586864110        -1.052634472513389
 Velocity (bohr/fs)
   1         0.019933045183142         0.013959719389414         0.002147851739095
   1        -0.006810348961633         0.014239651090970         0.016403685494579
   1         0.000715751365077         0.020128746870345        -0.030048213113693
   1         0.035115224568840         0.076745421796698         0.019895857665281
   6         0.015171824351991         0.008861181103627         0.018682954786870
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6890000000E+03, Etot,Ep,Ek (eV) =   -0.2193453454E+03  -0.2196360562E+03   0.2907107518E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6890000000E+03   0.44981E+03   0.30000E+03   0.43452E+03   0.10000E+03   0.30021E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.136074150503162         0.964980948990266         0.992680646725801     1  1  1
   1         0.979929003019335         0.981628980469707         0.064519768192655     1  1  1
   1         0.988001534310339         0.921808238325555         0.900602263492979     1  1  1
   1         0.018369620447185         0.098838145687125         0.926776383769626     1  1  1
   6         0.032464455659354         0.997603036707972         0.968623986219993     1  1  1
 Force (eV/Angstrom)
   1         0.248247246544618        -0.603701225343551         0.542809080829479
   1         0.148534936055719        -0.505322205086976         0.206905931634246
   1        -0.268635532053915        -0.387218914136660        -0.051699350277830
   1        -0.331677350740601         0.350722648438070        -0.337972509614738
   6         0.204301328000134         1.145181760672255        -0.358569653220495
 Velocity (bohr/fs)
   1         0.015077384648876         0.025758247171779        -0.008514746743019
   1        -0.010456882360885         0.023832140693326         0.013599361112357
   1         0.004083322264041         0.024386681439281        -0.031820780597191
   1         0.040294250099187         0.080110080029792         0.022351640547230
   6         0.015168823278557         0.006427918521980         0.019754081507053
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6900000000E+03, Etot,Ep,Ek (eV) =   -0.2193434246E+03  -0.2196367605E+03   0.2933358210E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6900000000E+03   0.45387E+03   0.30000E+03   0.43472E+03   0.10000E+03   0.30066E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.136753200734064         0.966632946852124         0.991970278460745     1  1  1
   1         0.979304560130753         0.983131969176274         0.065140390651735     1  1  1
   1         0.988346182813397         0.923284048080701         0.898943123500322     1  1  1
   1         0.020660640409383         0.102909533442968         0.928120934573991     1  1  1
   6         0.033258949372977         0.997897190818340         0.969683729290399     1  1  1
 Force (eV/Angstrom)
   1         0.088402097485943        -0.445419651332708         0.395343191215853
   1         0.046600122423984        -0.421626149191800         0.261642547839158
   1        -0.375990130777894        -0.586910365028213        -0.292676887885942
   1        -0.343667476342808         1.160253102867578        -0.594097805247689
   6         0.586343250143646         0.296863245194654         0.232891489786930
 Velocity (bohr/fs)
   1         0.012032664335659         0.035246694723741        -0.016999573255343
   1        -0.012221720721360         0.032215636855194         0.009361720081784
   1         0.009913438629475         0.033196890805688        -0.028706176792613
   1         0.046402196393775         0.066444529674937         0.030781460688958
   6         0.014568711276065         0.005333383075743         0.019849473262606
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6910000000E+03, Etot,Ep,Ek (eV) =   -0.2193420681E+03  -0.2196336655E+03   0.2915973344E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6910000000E+03   0.45118E+03   0.30000E+03   0.43488E+03   0.10000E+03   0.30111E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.137347632853177         0.968711298510116         0.990881489374232     1  1  1
   1         0.978635511803151         0.985038536639905         0.065510569976645     1  1  1
   1         0.989050727470758         0.925321645941449         0.897564132580156     1  1  1
   1         0.023280617418509         0.105870331862657         0.930034153271172     1  1  1
   6         0.034006341658579         0.998167497663864         0.970724763998868     1  1  1
 Force (eV/Angstrom)
   1        -0.137338343878970        -0.248695123541489         0.212211662414275
   1        -0.040574089064177        -0.306852528638442         0.254523760694188
   1        -0.401890310942241        -0.647893930722602        -0.428251370070607
   1        -0.282240417327171         1.585480201732634        -0.675930414333834
   6         0.867438031491370        -0.386679278102739         0.642020826512148
 Velocity (bohr/fs)
   1         0.012475252999762         0.041524399974732        -0.022494414213872
   1        -0.012276221306328         0.038804135741245         0.004693414402724
   1         0.016948736407879         0.044364694304449        -0.022185965331357
   1         0.052063025716189         0.041611598568932         0.042267836014161
   6         0.013465267806998         0.005401554895110         0.019185400686062
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6920000000E+03, Etot,Ep,Ek (eV) =   -0.2193419905E+03  -0.2196486677E+03   0.3066772003E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6920000000E+03   0.47451E+03   0.30000E+03   0.43528E+03   0.10000E+03   0.30159E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.138073524651027         0.971027700082799         0.989589572186874     1  1  1
   1         0.978005300821063         0.987238822039076         0.065637120240166     1  1  1
   1         0.990139959824737         0.927979405117552         0.896595062050308     1  1  1
   1         0.026170753754889         0.107313515375414         0.932594369686597     1  1  1
   6         0.034684051944783         0.998468866768875         0.971714224654526     1  1  1
 Force (eV/Angstrom)
   1        -0.328974134365145        -0.048355930288181         0.024666528194390
   1        -0.108337623858464        -0.167515518741440         0.191028660505281
   1        -0.342576226601738        -0.567113642212089        -0.438463643335247
   1        -0.169951119033093         1.640462177819376        -0.607954810151480
   6         0.958008443963469        -0.862046138526207         0.836211618418821
 Velocity (bohr/fs)
   1         0.016692671212487         0.044210985865052        -0.024636785353140
   1        -0.010929435621903         0.043094410044193         0.000663754070738
   1         0.023681832519793         0.055353452499358        -0.014347230891858
   1         0.056152731460858         0.012435565802334         0.053879536711474
   6         0.012079724454006         0.006349357651304         0.018063398389205
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6930000000E+03, Etot,Ep,Ek (eV) =   -0.2193438278E+03  -0.2196805542E+03   0.3367264208E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6930000000E+03   0.52101E+03   0.30000E+03   0.43613E+03   0.10000E+03   0.30211E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.139114309091348         0.973390387746323         0.988274044303622     1  1  1
   1         0.977478790151832         0.989599452580436         0.065580818682189     1  1  1
   1         0.991557104686034         0.931180003060362         0.896045687055318     1  1  1
   1         0.029223566579700         0.107186455467534         0.935736517861006     1  1  1
   6         0.035284804637025         0.998839484738157         0.972636511753832     1  1  1
 Force (eV/Angstrom)
   1        -0.405198233602769         0.131776648322744        -0.146998812250877
   1        -0.145092196264898        -0.011034218578828         0.070139426253312
   1        -0.198860656672090        -0.353512426294146        -0.306771341044141
   1        -0.030195711461442         1.318388678837378        -0.410156882020832
   6         0.786108500690274        -1.088027700662295         0.794270601280783
 Velocity (bohr/fs)
   1         0.023332664908573         0.043456513119904        -0.023530389048398
   1        -0.008637368416109         0.044709247624537        -0.001698299481476
   1         0.028578690054377         0.063679768713429        -0.007607184801485
   1         0.057962897234945        -0.014324840735766         0.063087531336289
   6         0.010755911528238         0.007829495185908         0.016825836054701
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6940000000E+03, Etot,Ep,Ek (eV) =   -0.2193459253E+03  -0.2197020859E+03   0.3561605269E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6940000000E+03   0.55108E+03   0.30000E+03   0.43728E+03   0.10000E+03   0.30266E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.140542947557790         0.975626939362446         0.987099223058352     1  1  1
   1         0.977091161115870         0.991970645028897         0.065457379963668     1  1  1
   1         0.993164598122253         0.934718981594329         0.895789952283447     1  1  1
   1         0.032305282611117         0.105797439522645         0.939271266458716     1  1  1
   6         0.035822408596928         0.999297504853562         0.973494994452650     1  1  1
 Force (eV/Angstrom)
   1        -0.304803328845247         0.276074686067607        -0.287443862208984
   1        -0.160543796614014         0.150499864676079        -0.071035060368451
   1        -0.000130126548278        -0.057810384270877        -0.067241968660629
   1         0.112474024787309         0.631264518219892        -0.105637183388739
   6         0.359926017166687        -1.001160005496118         0.529450163770717
 Velocity (bohr/fs)
   1         0.029754053269885         0.039767828544661        -0.019601207366297
   1        -0.005873138713988         0.043447893954322        -0.001690199197213
   1         0.030378400318357         0.067399849975501        -0.004224537718803
   1         0.057218756613961        -0.031957872844896         0.067752470378162
   6         0.009886052822510         0.009415222392014         0.015821110617995
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6950000000E+03, Etot,Ep,Ek (eV) =   -0.2193461690E+03  -0.2196814641E+03   0.3352951421E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6950000000E+03   0.51879E+03   0.30000E+03   0.43810E+03   0.10000E+03   0.30318E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.142263342474445         0.977599233463057         0.986199541855650     1  1  1
   1         0.976857203919323         0.994197779646883         0.065401935702858     1  1  1
   1         0.994772216115051         0.938313295982284         0.895598581238036     1  1  1
   1         0.035279338984297         0.103804179865332         0.942907130519149     1  1  1
   6         0.036331099408456         0.999835948962805         0.974310945991138     1  1  1
 Force (eV/Angstrom)
   1        -0.069122732475838         0.388690737130385        -0.395965487267265
   1        -0.160419639581822         0.304136073734947        -0.203408002516437
   1         0.209897237732184         0.248194928116808         0.214555850657787
   1         0.227886707827494        -0.363189615809464         0.263157795893838
   6        -0.202148866762590        -0.577609956063864         0.116115700699703
 Velocity (bohr/fs)
   1         0.033135911261690         0.033755564378920        -0.013420324006537
   1        -0.002970284716754         0.039336080575375         0.000791915748810
   1         0.028481226906938         0.065677976167490        -0.005556872318258
   1         0.054140469800726        -0.034382392943645         0.066327824178344
   6         0.009766297417497         0.010613534287518         0.015331115701977
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6960000000E+03, Etot,Ep,Ek (eV) =   -0.2193429291E+03  -0.2196178332E+03   0.2749041631E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6960000000E+03   0.42535E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.30360E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.144049901376684         0.979199474442972         0.985678877133539     1  1  1
   1         0.976776799719608         0.996133796508411         0.065541192717076     1  1  1
   1         0.996178921364468         0.941670039240481         0.895201838244763     1  1  1
   1         0.038035263169820         0.102158563763829         0.946291101056417     1  1  1
   6         0.036856029002121         0.000420792947486         0.975117569861376     1  1  1
 Force (eV/Angstrom)
   1         0.210102323589263         0.476589703103541        -0.472817304082728
   1        -0.156418722719405         0.435910739903550        -0.293396467050290
   1         0.366269095741208         0.466181198347475         0.422759437413923
   1         0.291581796250851        -1.398821911920887         0.599643778937242
   6        -0.707515640930850         0.022331250901376        -0.262836143107003
 Velocity (bohr/fs)
   1         0.031860865186528         0.025929804490404        -0.005562888192384
   1        -0.000104738667696         0.032642957282041         0.005285109295771
   1         0.023270269658915         0.059217023422174        -0.011320872272286
   1         0.049442298440855        -0.018446427566817         0.058524483617177
   6         0.010456747468504         0.011034999791623         0.015442478887072
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6970000000E+03, Etot,Ep,Ek (eV) =   -0.2193396738E+03  -0.2195602141E+03   0.2205403916E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6970000000E+03   0.34124E+03   0.30000E+03   0.43700E+03   0.10000E+03   0.30394E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.145635351228233         0.980343525785747         0.985610791124267     1  1  1
   1         0.976846118856119         0.997652561463389         0.065961287581902     1  1  1
   1         0.997235035392980         0.944580555838030         0.894400431715757     1  1  1
   1         0.040512086499906         0.101851894048005         0.949101095118437     1  1  1
   6         0.037437793900068         0.001003843044700         0.975945307571797     1  1  1
 Force (eV/Angstrom)
   1         0.443161265503466         0.540343013126350        -0.517623411225173
   1        -0.160965031584203         0.532036404097238        -0.315953136034083
   1         0.415013388865001         0.520203893698905         0.443619283125484
   1         0.310914058473184        -1.970538600424250         0.761710856061480
   6        -1.007084639911835         0.382414505118692        -0.378811704820586
 Velocity (bohr/fs)
   1         0.025952625782933         0.016732472746906         0.003394844886286
   1         0.002765740009743         0.023888660314832         0.010796182307674
   1         0.016204203161470         0.050295970167024        -0.019156565215522
   1         0.043993212024869         0.012026705906918         0.046212134925072
   6         0.011758156769791         0.010727791226790         0.015929499965263
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6980000000E+03, Etot,Ep,Ek (eV) =   -0.2193408971E+03  -0.2195551745E+03   0.2142774548E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6980000000E+03   0.33154E+03   0.30000E+03   0.43595E+03   0.10000E+03   0.30428E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.146796609000959         0.980970363094136         0.986038172043056     1  1  1
   1         0.977069513036367         0.998662063434820         0.066683811444968     1  1  1
   1         0.997893900370491         0.946993135480667         0.893174394695409     1  1  1
   1         0.042691304215366         0.103431415500903         0.951181982788168     1  1  1
   6         0.038100458722533         0.001556173475094         0.976803475533173     1  1  1
 Force (eV/Angstrom)
   1         0.574459555603518         0.576714614058165        -0.529912221235867
   1        -0.180630057712772         0.583291095734600        -0.265174509851452
   1         0.345203738791349         0.406664020522294         0.243788070705232
   1         0.319229376524724        -1.715376927446204         0.672939124407222
   6        -1.067536772205862         0.159473485715934        -0.135289393996340
 Velocity (bohr/fs)
   1         0.016749070688836         0.006629592379452         0.012868955189864
   1         0.005855190578175         0.013801427546248         0.016052010603121
   1         0.009328655734826         0.041913201520244        -0.025373607282513
   1         0.038294075665928         0.045362822787901         0.033236889271562
   6         0.013332827923497         0.010316489491098         0.016319711001199
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.6990000000E+03, Etot,Ep,Ek (eV) =   -0.2193439961E+03  -0.2195844401E+03   0.2404439748E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.6990000000E+03   0.37203E+03   0.30000E+03   0.43531E+03   0.10000E+03   0.30465E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.147407996529919         0.981045171626394         0.986972782686589     1  1  1
   1         0.977465805539739         0.999113241649826         0.067660159221223     1  1  1
   1         0.998222337797191         0.949016458052176         0.891715004770477     1  1  1
   1         0.044564956929122         0.106652888454209         0.952618735989652     1  1  1
   6         0.038848879638248         0.002095693271261         0.977672511401108     1  1  1
 Force (eV/Angstrom)
   1         0.576222565135109         0.586441001137639        -0.508866838706958
   1        -0.207945311519845         0.588770115096081        -0.151925704395619
   1         0.202438006346666         0.208607441776822        -0.096949822803577
   1         0.350488624590893        -0.830757486253023         0.429707953669277
   6        -0.923678088941277        -0.545643673300038         0.325208803385338
 Velocity (bohr/fs)
   1         0.006342084044743        -0.003890206906708         0.022263869396099
   1         0.009369539680281         0.003201084369503         0.019824343796350
   1         0.004375680256472         0.036348570094036        -0.026701640157286
   1         0.032237019449182         0.068390543789095         0.023264340634652
   6         0.014844192158131         0.010609598899522         0.016175559102569
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196019100E+03   0.2626207862E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7000000000E+03   0.40635E+03   0.30000E+03   0.43502E+03   0.10000E+03   0.30505E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.147467826269886         0.980558641326172         0.988394478504205     1  1  1
   1         0.978061142411021         0.999000851614374         0.068781929635671     1  1  1
   1         0.998357002425072         0.950840102467508         0.890348414803660     1  1  1
   1         0.046103123421853         0.110669558940607         0.953644174565192     1  1  1
   6         0.039671500362711         0.002679045065489         0.978515422982558     1  1  1
 Force (eV/Angstrom)
   1         0.452465150331280         0.571681766614446        -0.460020601410592
   1        -0.232430792528991         0.550671575576473        -0.009185542836840
   1         0.041348127870951         0.009780714591586        -0.453797386456270
   1         0.369277311330230         0.177513748134436         0.151148706499629
   6        -0.635211679678548        -1.306383283389737         0.772123780617635
 Velocity (bohr/fs)
   1        -0.002990331136505        -0.014504026687743         0.031328067719120
   1         0.013482091231679        -0.007173253233942         0.021488195306552
   1         0.002191920119049         0.034707334283485        -0.021931574815283
   1         0.025977238805225         0.075020350019692         0.018185924039602
   6         0.016183107070507         0.012132035631961         0.015491706616780
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7010000000E+03, Etot,Ep,Ek (eV) =   -0.2193372860E+03  -0.2195970322E+03   0.2597461465E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7010000000E+03   0.40190E+03   0.30000E+03   0.43469E+03   0.10000E+03   0.30546E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.147093035901999         0.979517515609582         0.990272453335063     1  1  1
   1         0.978885824837324         0.998357709155377         0.069923432142407     1  1  1
   1         0.998453204716449         0.952672054472893         0.889405032309309     1  1  1
   1         0.047301044363002         0.114554507194874         0.954534192771311     1  1  1
   6         0.040553387042931         0.003373516156475         0.979304196127930     1  1  1
 Force (eV/Angstrom)
   1         0.227956517221036         0.540887126265288        -0.390110563978917
   1        -0.234142172665231         0.479188348392946         0.125210050906501
   1        -0.088981237978340        -0.123449152552701        -0.718524563365458
   1         0.359991183297472         0.981893270198256        -0.078944713667990
   6        -0.275731488206455        -1.879748743715327         1.060151861556039
 Velocity (bohr/fs)
   1        -0.009144193336104        -0.024566310093519         0.039016814701872
   1         0.017701865337628        -0.016487501088211         0.020438847720363
   1         0.002622722972217         0.035735373126181        -0.011328873465809
   1         0.019381596666738         0.064534453752259         0.017532897477787
   6         0.016874527645247         0.014550361291610         0.014100979815969
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7020000000E+03, Etot,Ep,Ek (eV) =   -0.2193359223E+03  -0.2195930955E+03   0.2571732412E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7020000000E+03   0.39792E+03   0.30000E+03   0.43432E+03   0.10000E+03   0.30585E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.146500046525201         0.977958655035823         0.992523840338838     1  1  1
   1         0.979934627155626         0.997255889647019         0.070945084120865     1  1  1
   1         0.998634579470431         0.954622171482141         0.889149418471526     1  1  1
   1         0.048154383274340         0.117499591386353         0.955499776521644     1  1  1
   6         0.041457423456848         0.004218988985996         0.980007806415904     1  1  1
 Force (eV/Angstrom)
   1         0.016541364578240         0.486453455380221        -0.294248330388425
   1        -0.216516083638027         0.386322762816406         0.251323739925897
   1        -0.170516126200738        -0.173846740562466        -0.849901376857591
   1         0.310241718065564         1.449744381648151        -0.235012412994275
   6         0.055628040948010        -2.142759154880520         1.135504117733447
 Velocity (bohr/fs)
   1        -0.011355478403052        -0.033857772539512         0.045206285925145
   1         0.021777703807584        -0.024315347208639         0.017033404929849
   1         0.004969666193561         0.038424173389287         0.002856267258957
   1         0.013319883594809         0.042542263111638         0.020372385087010
   6         0.017041589716044         0.017603509743891         0.012434441471259
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7030000000E+03, Etot,Ep,Ek (eV) =   -0.2193358277E+03  -0.2196131900E+03   0.2773623190E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7030000000E+03   0.42915E+03   0.30000E+03   0.43427E+03   0.10000E+03   0.30628E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.145891223824569         0.975934163283190         0.995056880593187     1  1  1
   1         0.981190677748463         0.995784283632909         0.071726170084206     1  1  1
   1         0.998979171535303         0.956738693852181         0.889707326617513     1  1  1
   1         0.048710760132432         0.119056986420675         0.956690313154319     1  1  1
   6         0.042356991225195         0.005236591393330         0.980620200738731     1  1  1
 Force (eV/Angstrom)
   1        -0.143083912727912         0.402773011226041        -0.179918314764030
   1        -0.153154359429015         0.277362663939373         0.311991178436969
   1        -0.175481439886545        -0.118681220846592        -0.789780006719776
   1         0.226855054240029         1.572559250625163        -0.320664389180892
   6         0.240637422840672        -2.134928420359391         0.985210509358850
 Velocity (bohr/fs)
   1        -0.010211003673874        -0.041900104817696         0.049494738708272
   1         0.025121073183346        -0.030317843682376         0.011938678309732
   1         0.008098933594402         0.041069851576634         0.017685855684736
   1         0.008462278844349         0.015207977674692         0.025398031140289
   6         0.016816719444802         0.020850343691499         0.010824784823053
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7040000000E+03, Etot,Ep,Ek (eV) =   -0.2193375307E+03  -0.2196585321E+03   0.3210014274E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7040000000E+03   0.49668E+03   0.30000E+03   0.43489E+03   0.10000E+03   0.30678E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.145419360436744         0.973524138916981         0.997762137893335     1  1  1
   1         0.982593327042866         0.994047187256345         0.072208619418271     1  1  1
   1         0.999491733688209         0.958968817382131         0.891021208827438     1  1  1
   1         0.049049992297293         0.119109134427519         0.958187788376710     1  1  1
   6         0.043237228394532         0.006425694329232         0.981153452303657     1  1  1
 Force (eV/Angstrom)
   1        -0.173632721550131         0.269088057755607        -0.038981712587183
   1        -0.053528382624868         0.161392841996232         0.313123487004416
   1        -0.107783573968993         0.024834439667457        -0.553853386961369
   1         0.115074645619407         1.339273789464173        -0.334741086949297
   6         0.219108242010917        -1.799448919927338         0.621260275876851
 Velocity (bohr/fs)
   1        -0.007346558556070        -0.047976543345383         0.051474511940147
   1         0.026990350977233        -0.034286031427713         0.006285023093382
   1         0.010660835932853         0.041918619607978         0.029837930120046
   1         0.005369801994729        -0.011127190841340         0.031325642175188
   6         0.016467765061003         0.023836599626851         0.009605447555055
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7050000000E+03, Etot,Ep,Ek (eV) =   -0.2193401211E+03  -0.2197021414E+03   0.3620203032E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7050000000E+03   0.56014E+03   0.30000E+03   0.43615E+03   0.10000E+03   0.30734E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.145113697551624         0.970856544606170         0.000504708323004     1  1  1
   1         0.984047213477490         0.992155606337736         0.072391348282116     1  1  1
   1         0.000107465819775         0.961175169492039         0.892865237144132     1  1  1
   1         0.049279075500716         0.117879335258273         0.960005676344061     1  1  1
   6         0.044099864421385         0.007759348453809         0.981636797527615     1  1  1
 Force (eV/Angstrom)
   1        -0.079328454153747         0.079407477055689         0.124858525765853
   1         0.067473291783380         0.043592461383910         0.264352173560475
   1         0.017959031152774         0.228374910584628        -0.183579351369245
   1        -0.017802998111180         0.721567362408466        -0.275405269098310
   6         0.014409588013791        -1.078270260678424         0.075081714705725
 Velocity (bohr/fs)
   1        -0.005058729859006        -0.051128402847623         0.050697825806174
   1         0.026864230582425        -0.036139957265322         0.001062224043606
   1         0.011473226080012         0.039628546373381         0.036507411222087
   1         0.004490058824810        -0.029765827834646         0.036843921171522
   6         0.016290521257064         0.026020834955620         0.009076912739362
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7060000000E+03, Etot,Ep,Ek (eV) =   -0.2193412157E+03  -0.2197052749E+03   0.3640592275E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7060000000E+03   0.56330E+03   0.30000E+03   0.43742E+03   0.10000E+03   0.30790E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.144883967525480         0.968112941795998         0.003127764702764     1  1  1
   1         0.985436514764146         0.990222298900466         0.072321040369572     1  1  1
   1         0.000706007643090         0.963162922108686         0.894884986835295     1  1  1
   1         0.049525199658224         0.115958854878154         0.962087181063848     1  1  1
   6         0.044961342914366         0.009179620901456         0.982114111376639     1  1  1
 Force (eV/Angstrom)
   1         0.072230901712599        -0.150672378203171         0.298372393389890
   1         0.192006165022708        -0.072664526884901         0.183472985995994
   1         0.159993098552869         0.433258488796089         0.227597606267261
   1        -0.160792591945461        -0.272982715484373        -0.148728663444801
   6        -0.258066719253565         0.058393645915673        -0.556142915917726
 Velocity (bohr/fs)
   1        -0.004994538252889        -0.050483869608540         0.046870045358701
   1         0.024517449318749        -0.035877024008663        -0.002987991363757
   1         0.009863793375916         0.033644608823173         0.036109301802845
   1         0.006105311105970        -0.033822912189347         0.040679868642792
   6         0.016475460954359         0.026794937775646         0.009442045959473
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7070000000E+03, Etot,Ep,Ek (eV) =   -0.2193384818E+03  -0.2196555780E+03   0.3170962000E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7070000000E+03   0.49063E+03   0.30000E+03   0.43795E+03   0.10000E+03   0.30839E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.144585098387374         0.965513561945515         0.005465220296383     1  1  1
   1         0.986642028566138         0.988358545639327         0.072075112895041     1  1  1
   1         0.001151404752833         0.964735961542265         0.896686881065586     1  1  1
   1         0.049925233800982         0.114299672392454         0.964311048227824     1  1  1
   6         0.045843552115851         0.010595202540247         0.982636100636385     1  1  1
 Force (eV/Angstrom)
   1         0.195292685294496        -0.381259051441948         0.452746705218944
   1         0.299461043890171        -0.186361493328242         0.093937715952394
   1         0.251522574953762         0.554912556429016         0.540452034972998
   1        -0.291633302780201        -1.414261529857584         0.000838173371076
   6        -0.447491741699627         1.424456981187584        -1.084301179901084
 Velocity (bohr/fs)
   1        -0.007414072150900        -0.045672981193644         0.040076782226806
   1         0.020072526966186        -0.033534343711258        -0.005496946198522
   1         0.006141967824939         0.024707403069828         0.029162915642559
   1         0.010197136432003        -0.018563156249693         0.042017418194702
   6         0.017010991219894         0.025669430203943         0.010687169518820
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7080000000E+03, Etot,Ep,Ek (eV) =   -0.2193344381E+03  -0.2195976528E+03   0.2632146804E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7080000000E+03   0.40726E+03   0.30000E+03   0.43764E+03   0.10000E+03   0.30880E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.144099295921376         0.963279121637791         0.007369308669046     1  1  1
   1         0.987560899530359         0.986673176807111         0.071739268638265     1  1  1
   1         0.001356045523416         0.965777841036564         0.897971456906242     1  1  1
   1         0.050604418101006         0.113994215029066         0.966534113095813     1  1  1
   6         0.046761708691262         0.011896356396418         0.983245192687825     1  1  1
 Force (eV/Angstrom)
   1         0.220893051303488        -0.565498192703332         0.561560642949563
   1         0.379490893608517        -0.295471958236470         0.009621739118088
   1         0.235723834004557         0.524603696060505         0.644465959526983
   1        -0.376876304280319        -2.138908161761042         0.083403058201722
   6        -0.452069628941448         2.480380630469298        -1.297757676342816
 Velocity (bohr/fs)
   1        -0.011178134635383        -0.037110329686820         0.030903194808398
   1         0.013931957283054        -0.029176550881478        -0.006433557488785
   1         0.001735219185135         0.014944053992563         0.018446293283649
   1         0.016243263704460         0.013572382191743         0.041255524569991
   6         0.017693772826728         0.022705595399642         0.012495190657254
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7090000000E+03, Etot,Ep,Ek (eV) =   -0.2193355603E+03  -0.2195887679E+03   0.2532076113E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7090000000E+03   0.39178E+03   0.30000E+03   0.43718E+03   0.10000E+03   0.30919E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.143402055566005         0.961585973795372         0.008735873582283     1  1  1
   1         0.988116523424982         0.985270632476841         0.071394214493721     1  1  1
   1         0.001335052442491         0.966317572103842         0.898639152670994     1  1  1
   1         0.051644346796843         0.115736111462529         0.968677344911159     1  1  1
   6         0.047716180385986         0.012998259268284         0.983958534664144     1  1  1
 Force (eV/Angstrom)
   1         0.118959531167047        -0.664779546543830         0.605863427860365
   1         0.424424785900091        -0.395740789026429        -0.058509585518633
   1         0.104053154105781         0.334463360054058         0.524979588102340
   1        -0.392974090834383        -1.913773472100486         0.035724742193691
   6        -0.251906845467729         2.646233479316471        -1.111025063013701
 Velocity (bohr/fs)
   1        -0.014251825642644        -0.025983465220854         0.020344790802683
   1         0.006661191891955        -0.022925092116851        -0.005991406563365
   1        -0.001337788132441         0.007174489124704         0.007869606659406
   1         0.023205936223231         0.050225601074888         0.040178110221310
   6         0.018228102338929         0.018814412503470         0.014323495654521
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7100000000E+03, Etot,Ep,Ek (eV) =   -0.2193395248E+03  -0.2196132361E+03   0.2737113169E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7100000000E+03   0.42351E+03   0.30000E+03   0.43705E+03   0.10000E+03   0.30962E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.142590947653270         0.960529150107968         0.009522508598772     1  1  1
   1         0.988265889719384         0.984246889546962         0.071105165475626     1  1  1
   1         0.001214460124937         0.966537156265163         0.898804340206460     1  1  1
   1         0.053060428621325         0.119309863725273         0.970786381155194     1  1  1
   6         0.048690887961566         0.013887588062214         0.984761126183325     1  1  1
 Force (eV/Angstrom)
   1        -0.098735062553396        -0.663391558785529         0.580331047782144
   1         0.424674111471788        -0.484335118627307        -0.097706836741844
   1        -0.095758623112738         0.046440240691550         0.267309306018143
   1        -0.344252211787828        -0.870881709819572        -0.087978830405201
   6         0.114872056494412         1.979362517111181        -0.666592756103497
 Velocity (bohr/fs)
   1        -0.014434739560357        -0.013971234644646         0.009616623706993
   1        -0.001018219063688        -0.014965519223809        -0.004578555706685
   1        -0.001412805438879         0.003729524947194         0.000703996113479
   1         0.029873550281698         0.075410548997814         0.040650706074078
   6         0.018332113956659         0.015303510446000         0.015672736284994
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7110000000E+03, Etot,Ep,Ek (eV) =   -0.2193399179E+03  -0.2196143126E+03   0.2743947173E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7110000000E+03   0.42456E+03   0.30000E+03   0.43692E+03   0.10000E+03   0.31004E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.141874348522546         0.960107321999598         0.009753653204148     1  1  1
   1         0.988008759760187         0.983686750133024         0.070909641026168     1  1  1
   1         0.001185527554218         0.966712288025578         0.898713660410924     1  1  1
   1         0.054806027199018         0.123717220257280         0.972979630361568     1  1  1
   6         0.049656367771840         0.014617913062539         0.985617265638316     1  1  1
 Force (eV/Angstrom)
   1        -0.386322124712311        -0.572575779055722         0.494874886250907
   1         0.373232145320568        -0.554540929366188        -0.102812590536405
   1        -0.293573157084948        -0.249926792838586        -0.007532113336046
   1        -0.258623346623633         0.353443685342170        -0.186238318985386
   6         0.560831994638409         1.031045955208656        -0.206484776532874
 Velocity (bohr/fs)
   1        -0.010047790655428        -0.002792912373338        -0.000107742035258
   1        -0.008234634099619        -0.005569727839307        -0.002765020096844
   1         0.002108384787000         0.005569895795302        -0.001645477929750
   1         0.035326070809617         0.080090356316299         0.043130777815749
   6         0.017819243670279         0.013018561802095         0.016335416231109
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7120000000E+03, Etot,Ep,Ek (eV) =   -0.2193373557E+03  -0.2195824763E+03   0.2451206038E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7120000000E+03   0.37927E+03   0.30000E+03   0.43635E+03   0.10000E+03   0.31042E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.141527535286783         0.960233560992094         0.009511105672834     1  1  1
   1         0.987394373578639         0.983657414938522         0.070812528351167     1  1  1
   1         0.001437601961058         0.967126648649299         0.898630190322244     1  1  1
   1         0.056799178944318         0.127786261996677         0.975351146094907     1  1  1
   6         0.050576795493903         0.015265413306487         0.986489992182587     1  1  1
 Force (eV/Angstrom)
   1        -0.660884449252175        -0.431258805553886         0.371053533558167
   1         0.268322244325219        -0.598119236379673        -0.075354299395333
   1        -0.434609882343119        -0.485977227859484        -0.209288353990914
   1        -0.162002016481910         1.294029006448388        -0.212797464970835
   6         0.983651855409205         0.225880699767548         0.119210658609417
 Velocity (bohr/fs)
   1        -0.000576656419104         0.006285957391497        -0.007939362373556
   1        -0.014036973289714         0.004855148617793        -0.001153645060663
   1         0.008694209863449         0.012225550886060         0.000315487368111
   1         0.039130286115575         0.065190301826041         0.046739732886226
   6         0.016646955487081         0.012064534173557         0.016401658695954
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7130000000E+03, Etot,Ep,Ek (eV) =   -0.2193350957E+03  -0.2195543871E+03   0.2192913805E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7130000000E+03   0.33930E+03   0.30000E+03   0.43538E+03   0.10000E+03   0.31076E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.141813317835470         0.960772599079363         0.008913387277081     1  1  1
   1         0.986523150485847         0.984200596933615         0.070787544491107     1  1  1
   1         0.002105683099122         0.968006184608936         0.898747050156016     1  1  1
   1         0.058947398330890         0.130616664673888         0.977926350656807     1  1  1
   6         0.051418205666000         0.015894768370938         0.987353142438133     1  1  1
 Force (eV/Angstrom)
   1        -0.821374818607083        -0.301023219481362         0.240377855138417
   1         0.124633909340767        -0.603334947888040        -0.034159054488505
   1        -0.490918316147478        -0.626378576608698        -0.289819320418546
   1        -0.073015206300962         1.805041682385293        -0.174336472556771
   6         1.253438154685684        -0.273757475499987         0.251805015011121
 Velocity (bohr/fs)
   1         0.012829176630419         0.012908854468718        -0.013469263448111
   1        -0.017590943034451         0.015721327403240        -0.000163185583907
   1         0.017064861867879         0.022285907079957         0.004829511535106
   1         0.041255826309998         0.037161720616239         0.050241045407479
   6         0.014948968043895         0.012100873419474         0.016120051808350
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7140000000E+03, Etot,Ep,Ek (eV) =   -0.2193350669E+03  -0.2195648472E+03   0.2297803332E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7140000000E+03   0.35553E+03   0.30000E+03   0.43458E+03   0.10000E+03   0.31112E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.142885316867678         0.961599775312235         0.008085580220583     1  1  1
   1         0.985532628345034         0.985321288575178         0.070795257532745     1  1  1
   1         0.003243669161801         0.969485287478463         0.899141323810853     1  1  1
   1         0.061165507562440         0.131719289128557         0.980668429348882     1  1  1
   6         0.052158926136276         0.016546114595045         0.988196064992947     1  1  1
 Force (eV/Angstrom)
   1        -0.786231667707659        -0.231579554390914         0.124850679570142
   1        -0.032870936017977        -0.558492391595903        -0.003153368018292
   1        -0.454702846282136        -0.659865938127366        -0.234105064154827
   1        -0.001302638914379         1.887591220517563        -0.090651176318976
   6         1.267730949962414        -0.439665045768518         0.198253135382964
 Velocity (bohr/fs)
   1         0.027368673621382         0.017725814647727        -0.016772459364907
   1        -0.018420864713585         0.026229113512743         0.000174275019407
   1         0.025617238436883         0.033918945644337         0.009567982720588
   1         0.041927970952410         0.003764850525498         0.052637643801595
   6         0.013035359980507         0.012642372633781         0.015778450404462
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7150000000E+03, Etot,Ep,Ek (eV) =   -0.2193372309E+03  -0.2196149213E+03   0.2776904100E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7150000000E+03   0.42966E+03   0.30000E+03   0.43453E+03   0.10000E+03   0.31154E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.144709893508810         0.962648618509790         0.007138266624522     1  1  1
   1         0.984573570124395         0.986976566759019         0.070805988964839     1  1  1
   1         0.004816894855342         0.971596011217924         0.899759681837580     1  1  1
   1         0.063384863674420         0.131015119293822         0.983497278961441     1  1  1
   6         0.052797808752913         0.017232779468257         0.989023061712878     1  1  1
 Force (eV/Angstrom)
   1        -0.546799678636835        -0.232831455037015         0.031119776446615
   1        -0.173305431857880        -0.459795032040086        -0.001422959683620
   1        -0.334797302070265        -0.594010736520544        -0.051359786481343
   1         0.040587604748810         1.552353289711693         0.017421484276042
   6         1.008833124810985        -0.267591316266748         0.003996773455935
 Velocity (bohr/fs)
   1         0.039424861136191         0.021926035616993        -0.018183085656378
   1        -0.016556166663498         0.035438697486138         0.000215664192328
   1         0.032757627038852         0.045259243343604         0.012149780798776
   1         0.041572670294318        -0.027346657969476         0.053299946980993
   6         0.011307411084785         0.013179191633656         0.015624939457632
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7160000000E+03, Etot,Ep,Ek (eV) =   -0.2193403025E+03  -0.2196707984E+03   0.3304959231E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7160000000E+03   0.51137E+03   0.30000E+03   0.43530E+03   0.10000E+03   0.31206E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.147057864477099         0.963920326986005         0.006161165310780     1  1  1
   1         0.983780399126158         0.989071958792276         0.070818082447892     1  1  1
   1         0.006710587102718         0.974275319508384         0.900427201233523     1  1  1
   1         0.065565369503730         0.128825043491470         0.986309452803334     1  1  1
   6         0.053355650987825         0.017940940168562         0.989849737368762     1  1  1
 Force (eV/Angstrom)
   1        -0.176427568188944        -0.265201597194248        -0.050407472238685
   1        -0.269756802584780        -0.312087775727824        -0.037129067967833
   1        -0.154414742400714        -0.453039437029957         0.222178784655570
   1         0.035100471538462         0.794221930238752         0.130151666472969
   6         0.563932563610930         0.230019053429007        -0.261207302007531
 Velocity (bohr/fs)
   1         0.045965865087420         0.026430340697844        -0.018008644089167
   1        -0.012549028051327         0.042419751529186         0.000564336018926
   1         0.037182153257849         0.054728963065016         0.010604861484817
   1         0.040888133023040        -0.048569527894410         0.051965267505930
   6         0.010113656529553         0.013207709587883         0.015820166402352
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7170000000E+03, Etot,Ep,Ek (eV) =   -0.2193412658E+03  -0.2196887355E+03   0.3474697397E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7170000000E+03   0.53763E+03   0.30000E+03   0.43632E+03   0.10000E+03   0.31259E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.149574711163409         0.965445885303299         0.005232313815111     1  1  1
   1         0.983245438192230         0.991466079917324         0.070865715716915     1  1  1
   1         0.008752084484880         0.977388275221445         0.900882052041596     1  1  1
   1         0.067712277310947         0.125874741834878         0.988997046023542     1  1  1
   6         0.053868192063310         0.018630623252068         0.990697396018705     1  1  1
 Force (eV/Angstrom)
   1         0.208195629487761        -0.274024992958317        -0.130148083159255
   1        -0.309594169932608        -0.131109064440168        -0.103427867289260
   1         0.034420250182474        -0.290392511583990         0.502643707481445
   1        -0.038671427490544        -0.315419525926137         0.215143641683257
   6         0.103926735247454         1.006572137654531        -0.480407174417563
 Velocity (bohr/fs)
   1         0.045678548735070         0.031307207923568        -0.016375665510915
   1        -0.007309268325713         0.046428107540985         0.001835559514618
   1         0.038267406131230         0.061452702159050         0.004049429833402
   1         0.040920429423784        -0.052899907359802         0.048842351458583
   6         0.009606740536831         0.012269116904826         0.016383063765879
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7180000000E+03, Etot,Ep,Ek (eV) =   -0.2193381583E+03  -0.2196582651E+03   0.3201068031E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7180000000E+03   0.49529E+03   0.30000E+03   0.43691E+03   0.10000E+03   0.31309E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.151892273878514         0.967233739178577         0.004428039511194     1  1  1
   1         0.983006819481230         0.993985698081321         0.071012349700685     1  1  1
   1         0.010760634949938         0.980779193411716         0.900855774430331     1  1  1
   1         0.069896201244110         0.123226358407198         0.991478704664817     1  1  1
   6         0.054372384620007         0.019239447580777         0.991583646165934     1  1  1
 Force (eV/Angstrom)
   1         0.504935088321948        -0.217678794480789        -0.211668195738193
   1        -0.287835361994587         0.063175311471850        -0.190636609585477
   1         0.184879799792836        -0.152993741448966         0.691334008882442
   1        -0.153447826302154        -1.484152993555199         0.260646408080230
   6        -0.246849719138080         1.784702992247881        -0.542859643274894
 Velocity (bohr/fs)
   1         0.039228859701079         0.035754269937049        -0.013284214461919
   1        -0.001906002690924         0.047042513246159         0.004495134238324
   1         0.036284015019115         0.065462771256610        -0.006749130362846
   1         0.042657992276512        -0.036624233272421         0.044539216297239
   6         0.009715221389588         0.010150494006478         0.017159739804675
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7190000000E+03, Etot,Ep,Ek (eV) =   -0.2193351091E+03  -0.2196249690E+03   0.2898599572E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7190000000E+03   0.44849E+03   0.30000E+03   0.43703E+03   0.10000E+03   0.31354E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.153726514874286         0.969229954270265         0.003826373104131     1  1  1
   1         0.983043715554728         0.996444845105826         0.071341460236479     1  1  1
   1         0.012592219256825         0.984316556560705         0.900167754845624     1  1  1
   1         0.072227004784080         0.121998599913672         0.993710873672662     1  1  1
   6         0.054896406814507         0.019704905273122         0.992513504667837     1  1  1
 Force (eV/Angstrom)
   1         0.654726352506787        -0.088004564945721        -0.290572197482609
   1        -0.224231376141992         0.242950425781612        -0.272134621863460
   1         0.249017641219557        -0.085972491161503         0.683460394045776
   1        -0.221377632732695        -2.121925545123953         0.260852187482376
   6        -0.456161653827307         2.046990005370682        -0.376648146385713
 Velocity (bohr/fs)
   1         0.028740662388491         0.038518928031181        -0.008741857393733
   1         0.002725225698416         0.044273854203326         0.008680524745537
   1         0.032359764531393         0.067624027042500        -0.019183030856984
   1         0.046047984591277        -0.004010177215400         0.039822684406182
   6         0.010248818374209         0.007242177145404         0.017857661065649
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7200000000E+03, Etot,Ep,Ek (eV) =   -0.2193370224E+03  -0.2196332035E+03   0.2961811257E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7200000000E+03   0.45827E+03   0.30000E+03   0.43724E+03   0.10000E+03   0.31400E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.154934054589624         0.971310406957285         0.003502841168856     1  1  1
   1         0.983295244947937         0.998671441015906         0.071931056875084     1  1  1
   1         0.014185444936470         0.987936212212641         0.898825529878112     1  1  1
   1         0.074769710052707         0.122801939528570         0.995693356075908     1  1  1
   6         0.055457072843993         0.020005926600974         0.993473619620296     1  1  1
 Force (eV/Angstrom)
   1         0.636739056811162         0.101428224106735        -0.358800036653530
   1        -0.149360626494724         0.382104247612904        -0.317671966272468
   1         0.220449487309358        -0.085348644352696         0.447466175620397
   1        -0.139999556764696        -1.829992223400091         0.243843181250695
   6        -0.563337115193972         1.425195460644659        -0.011107880251519
 Velocity (bohr/fs)
   1         0.017060405066467         0.038397521919896        -0.002868812140052
   1         0.006104062400323         0.038620741566390         0.014014847035509
   1         0.028113815065085         0.069173487781494        -0.029411344562258
   1         0.049316348213860         0.031731714219553         0.035258124075333
   6         0.011022634403215         0.004606732306303         0.018151974151523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7210000000E+03, Etot,Ep,Ek (eV) =   -0.2193402384E+03  -0.2196576609E+03   0.3174225850E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7210000000E+03   0.49114E+03   0.30000E+03   0.43778E+03   0.10000E+03   0.31449E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155532110387480         0.973293772979507         0.003522751102889     1  1  1
   1         0.983689741697680         0.000532288365048         0.072824727768923     1  1  1
   1         0.015567657304312         0.991637563224011         0.897054992190122     1  1  1
   1         0.077446422301728         0.125356939917768         0.997442432822991     1  1  1
   6         0.056062992200052         0.020192460823552         0.994434626877768     1  1  1
 Force (eV/Angstrom)
   1         0.466637327606596         0.319559306171390        -0.408758862000535
   1        -0.098741098499519         0.464025142485369        -0.300434465156144
   1         0.130525698750705        -0.112350112612451         0.048461667206559
   1         0.072092903710098        -0.871599266582467         0.223722441500983
   6        -0.571101858204109         0.179051767702068         0.437166873252486
 Velocity (bohr/fs)
   1         0.007081260445126         0.034590031105560         0.004073135651506
   1         0.008347941306458         0.030968187395934         0.019605118458494
   1         0.024939529128157         0.070961512715756        -0.033896609731252
   1         0.049930508822292         0.056165418408851         0.031029372186767
   6         0.011883691903450         0.003389082753890         0.017828588495645
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7220000000E+03, Etot,Ep,Ek (eV) =   -0.2193397564E+03  -0.2196492052E+03   0.3094488287E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7220000000E+03   0.47880E+03   0.30000E+03   0.43819E+03   0.10000E+03   0.31497E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155683502919700         0.974971258192770         0.003933923281405     1  1  1
   1         0.984178753007015         0.001948972821044         0.074005973255228     1  1  1
   1         0.016824931028362         0.995446455285411         0.895238067200362     1  1  1
   1         0.080054127529890         0.128746231418512         0.998977363400435     1  1  1
   6         0.056714788630779         0.020364611672661         0.995360516166357     1  1  1
 Force (eV/Angstrom)
   1         0.190628962037519         0.537191331250589        -0.432868097106925
   1        -0.092888980431959         0.487757922157572        -0.204928624635005
   1         0.033529115332741        -0.111504395658130        -0.386304240773531
   1         0.317119056176989         0.186347142348669         0.199966008908870
   6        -0.441949916729494        -1.105503641777919         0.820886819145245
 Velocity (bohr/fs)
   1         0.001136819861007         0.026841416366291         0.011684968984866
   1         0.010081079969259         0.022360081418365         0.024175717784829
   1         0.023455786373929         0.072986095209743        -0.030841097624520
   1         0.046410402273955         0.062362968171907         0.027197453740131
   6         0.012652614559835         0.004092274687071         0.016873705427505
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7230000000E+03, Etot,Ep,Ek (eV) =   -0.2193371890E+03  -0.2196064011E+03   0.2692120755E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7230000000E+03   0.41654E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.31538E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155652426220097         0.976134546148136         0.004759434961725     1  1  1
   1         0.984756677253414         0.002898777468113         0.075383375549587     1  1  1
   1         0.018050110825797         0.999362078880168         0.893790910987133     1  1  1
   1         0.082358287746009         0.131957152227031         0.000320887364496     1  1  1
   6         0.057402087256144         0.020625568524392         0.996220462952127     1  1  1
 Force (eV/Angstrom)
   1        -0.090192430692856         0.707093730550911        -0.426180745870300
   1        -0.127196056430468         0.466476227826038        -0.050215418619453
   1        -0.035707916968663        -0.062038730959335        -0.739553483342873
   1         0.496280122943879         0.967943475620658         0.159145727842124
   6        -0.235774672569091        -2.081057309967632         1.051776001883978
 Velocity (bohr/fs)
   1         0.000228452883330         0.015587867026966         0.019454369129667
   1         0.012071570651187         0.013729807361581         0.026483288748706
   1         0.023475491867841         0.074555652056357        -0.020658627516697
   1         0.039053866319444         0.051923345596650         0.023949579300486
   6         0.013167018467310         0.006510925907449         0.015452324105752
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7240000000E+03, Etot,Ep,Ek (eV) =   -0.2193351005E+03  -0.2195655764E+03   0.2304759100E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7240000000E+03   0.35661E+03   0.30000E+03   0.43716E+03   0.10000E+03   0.31574E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155707681331614         0.976621006991495         0.005992885039682     1  1  1
   1         0.985456353024135         0.003402073053571         0.076808843829110     1  1  1
   1         0.019309470089508         0.003337085684384         0.893051652223250     1  1  1
   1         0.084187410738850         0.134241561656810         0.001512077714625     1  1  1
   6         0.058108325851853         0.021053698394777         0.996995919720088     1  1  1
 Force (eV/Angstrom)
   1        -0.259832176965405         0.787348677488355        -0.382893638616835
   1        -0.174721894314527         0.417383286217174         0.127707117914493
   1        -0.054915924023012         0.039778426661845        -0.930000538105945
   1         0.581761826246045         1.394764067039079         0.099838874704947
   6        -0.086947841014775        -2.638624560884193         1.078884446172213
 Velocity (bohr/fs)
   1         0.003394141609478         0.002071847354350         0.026771790823879
   1         0.014802173677328         0.005736014817036         0.025782439169959
   1         0.024295111018812         0.074756978456883        -0.005558865306387
   1         0.029303851119947         0.030554571895211         0.021607273592283
   6         0.013411970066587         0.010093240662947         0.013835118418825
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7250000000E+03, Etot,Ep,Ek (eV) =   -0.2193348776E+03  -0.2195593402E+03   0.2244625677E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7250000000E+03   0.34730E+03   0.30000E+03   0.43626E+03   0.10000E+03   0.31609E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156011646698001         0.976353821028918         0.007592839280289     1  1  1
   1         0.986323271849098         0.003505851132361         0.078112071398432     1  1  1
   1         0.020621394642168         0.007274016747755         0.893202586019668     1  1  1
   1         0.085459673785518         0.135190908852775         0.002607702718446     1  1  1
   6         0.058821549038029         0.021693791112520         0.997684708826960     1  1  1
 Force (eV/Angstrom)
   1        -0.236873736938734         0.748844282887673        -0.298437381746129
   1        -0.200857777235421         0.355585791327283         0.285709328935066
   1        -0.014872462508727         0.183551518581381        -0.914556839435238
   1         0.570512668656819         1.477372371251169         0.022478146301539
   6        -0.115835765768438        -2.764102332435147         0.898215518368188
 Velocity (bohr/fs)
   1         0.007886443800394        -0.011821772206819         0.032933877382217
   1         0.018198987232668        -0.001254863655238         0.022043422665514
   1         0.024926290380565         0.072737140210087         0.011123660341975
   1         0.018882462742865         0.004578426950757         0.020501015329451
   6         0.013565886098776         0.014193997620612         0.012334467618649
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7260000000E+03, Etot,Ep,Ek (eV) =   -0.2193364959E+03  -0.2195903876E+03   0.2538916897E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7260000000E+03   0.39284E+03   0.30000E+03   0.43582E+03   0.10000E+03   0.31648E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156542346598094         0.975369844503179         0.009478456513615     1  1  1
   1         0.987382450884295         0.003269264003801         0.079141819213061     1  1  1
   1         0.021947555052696         0.011035253078082         0.894228929733692     1  1  1
   1         0.086185844531820         0.134726121497422         0.003681811736214     1  1  1
   6         0.059544077405056         0.022555926408604         0.998301343553995     1  1  1
 Force (eV/Angstrom)
   1        -0.029904446089845         0.593748334819484        -0.173974255156497
   1        -0.183086387610186         0.291778096831095         0.392072258337299
   1         0.084236531085109         0.356108265069917        -0.688717144120515
   1         0.461451825531983         1.221330201484938        -0.075323280334064
   6        -0.335325873283970        -2.464114804064880         0.534107490691629
 Velocity (bohr/fs)
   1         0.010299236123900        -0.023964433667455         0.037206457538937
   1         0.021671450846738        -0.007109745048204         0.015913437851092
   1         0.024298948630620         0.067856355100462         0.025623973358896
   1         0.009549180757648        -0.019829149324795         0.020978956712367
   6         0.013908325068375         0.018162298854791         0.011247311324984
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7270000000E+03, Etot,Ep,Ek (eV) =   -0.2193395252E+03  -0.2196316353E+03   0.2921100918E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7270000000E+03   0.45197E+03   0.30000E+03   0.43599E+03   0.10000E+03   0.31693E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157101670906817         0.973817534596232         0.011530601164162     1  1  1
   1         0.988616879431148         0.002753388121725         0.079796277129275     1  1  1
   1         0.023193084613881         0.014455624091414         0.895914510569336     1  1  1
   1         0.086470315553021         0.133092282066845         0.004828019877609     1  1  1
   6         0.060293542770984         0.023616006041987         0.998875072993858     1  1  1
 Force (eV/Angstrom)
   1         0.260047134059629         0.362510691203655        -0.020847336659100
   1        -0.112723214204837         0.232838581519690         0.431102326188860
   1         0.221680558004236         0.517340303032208        -0.290330665497369
   1         0.259729084825768         0.630558442610712        -0.189701527923921
   6        -0.631084822466818        -1.736982419654867         0.064982594658642
 Velocity (bohr/fs)
   1         0.008217782143891        -0.032613021085957         0.038968460847639
   1         0.024346808810332        -0.011854477469492         0.008468491281990
   1         0.021532176641230         0.059956721119267         0.034478666844601
   1         0.003026684260310        -0.036577980333900         0.023375891182960
   6         0.014641846392480         0.021350999488780         0.010792592275830
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7280000000E+03, Etot,Ep,Ek (eV) =   -0.2193404337E+03  -0.2196447730E+03   0.3043392736E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7280000000E+03   0.47089E+03   0.30000E+03   0.43634E+03   0.10000E+03   0.31740E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157412079204653         0.971918230997221         0.013602700796707     1  1  1
   1         0.989959206159289         0.002014640139550         0.080038085732099     1  1  1
   1         0.024226422487628         0.017380799166644         0.897877994683381     1  1  1
   1         0.086506174998710         0.130854874776415         0.006155809514838     1  1  1
   6         0.061093703691662         0.024815618879502         0.999443582329279     1  1  1
 Force (eV/Angstrom)
   1         0.516990768113936         0.106898359112618         0.140188271792249
   1         0.003147534669219         0.178545224842779         0.402222503615749
   1         0.369675125313095         0.655315476244597         0.184352900511659
   1        -0.034236784242822        -0.288582669787131        -0.326147438863558
   6        -0.859931084998510        -0.645895029425369        -0.403043099969051
 Velocity (bohr/fs)
   1         0.001190104452433        -0.036858445281930         0.037889118868094
   1         0.025337831972065        -0.015575110389088         0.000931743975618
   1         0.016183844041570         0.049351000553089         0.035437149786935
   1         0.000987289263014        -0.039670873876118         0.028041326763275
   6         0.015773551543834         0.023159641952397         0.011049185658512
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7290000000E+03, Etot,Ep,Ek (eV) =   -0.2193378297E+03  -0.2196196652E+03   0.2818355251E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7290000000E+03   0.43608E+03   0.30000E+03   0.43633E+03   0.10000E+03   0.31784E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157227626137726         0.969916604743447         0.015540612811635     1  1  1
   1         0.991298520080629         0.001104989427410         0.079894888664890     1  1  1
   1         0.024905908903448         0.019678709054705         0.899665016985006     1  1  1
   1         0.086574805748686         0.128893697590323         0.007795786093624     1  1  1
   6         0.061962943572649         0.026067116987684         0.000044468443248     1  1  1
 Force (eV/Angstrom)
   1         0.647882825070485        -0.118281547403680         0.284601247598473
   1         0.150560325703629         0.127400852853108         0.314557979353824
   1         0.468592231420285         0.732527988653391         0.571487191609025
   1        -0.358923516379134        -1.325761203071357        -0.467153702547182
   6        -0.915159362420163         0.585128662239836        -0.703131940853270
 Velocity (bohr/fs)
   1        -0.009345232551451        -0.036755493574958         0.034047242145432
   1         0.023947669023357        -0.018342144556916        -0.005550954224491
   1         0.008602395587237         0.036799081875485         0.028601189097184
   1         0.004543105351417        -0.025070442687506         0.035216092265067
   6         0.017120873858374         0.023205764606373         0.011888790377502
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7300000000E+03, Etot,Ep,Ek (eV) =   -0.2193344806E+03  -0.2195961010E+03   0.2616203530E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7300000000E+03   0.40480E+03   0.30000E+03   0.43602E+03   0.10000E+03   0.31824E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156423022385725         0.968028197083862         0.017206105722612     1  1  1
   1         0.992493718298455         0.000073391160683         0.079450598037484     1  1  1
   1         0.025136860828015         0.021275446267061         0.900905014177039     1  1  1
   1         0.086986996562238         0.128201533390087         0.009882920209944     1  1  1
   6         0.062905698946184         0.027271611236675         0.000701837715321     1  1  1
 Force (eV/Angstrom)
   1         0.622479968421809        -0.277411594949571         0.393022883321463
   1         0.296934675570726         0.072301656328427         0.199325650777913
   1         0.455378737703226         0.726922222290362         0.695481162416022
   1        -0.576659313033158        -1.970738514497212        -0.562058201847569
   6        -0.804732791067751         1.454858954019991        -0.726395854458292
 Velocity (bohr/fs)
   1        -0.020834633826357        -0.033176769987087         0.027918681396029
   1         0.019900439629916        -0.020148291805046        -0.010198614928532
   1         0.000245827459607         0.023599538248910         0.017142487774561
   1         0.013004693338798         0.004743723983450         0.044524479307791
   6         0.018426299776455         0.021657381063005         0.012973825058794
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7310000000E+03, Etot,Ep,Ek (eV) =   -0.2193361560E+03  -0.2196204317E+03   0.2842757229E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7310000000E+03   0.43985E+03   0.30000E+03   0.43606E+03   0.10000E+03   0.31868E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155022583455013         0.966405326623286         0.018495398800982     1  1  1
   1         0.993404691907522         0.998972586055978         0.078815513744774     1  1  1
   1         0.024931926161325         0.022176376619437         0.901479299757903     1  1  1
   1         0.087951163218015         0.129395751715474         0.012508054046950     1  1  1
   6         0.063913099156383         0.028359235487952         0.001417558954514     1  1  1
 Force (eV/Angstrom)
   1         0.421609088944938        -0.334557998818850         0.449810638615119
   1         0.421398722955222         0.006543651622167         0.077245110196997
   1         0.317110082049239         0.634366436970380         0.531823091241006
   1        -0.577510817207876        -1.798879056047261        -0.544981643117852
   6        -0.586472560912239         1.488464703924593        -0.508067728884958
 Velocity (bohr/fs)
   1        -0.030277572653185        -0.027642001284110         0.020295935680334
   1         0.013403696567926        -0.020861383676383        -0.012699973178336
   1        -0.006740707470399         0.011287786253852         0.006042516074429
   1         0.023443226200261         0.038836857962807         0.054536756958927
   6         0.019482247104410         0.019423350876526         0.013910802853219
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7320000000E+03, Etot,Ep,Ek (eV) =   -0.2193403910E+03  -0.2196709388E+03   0.3305477952E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7320000000E+03   0.51145E+03   0.30000E+03   0.43681E+03   0.10000E+03   0.31919E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.153218582097231         0.965102693656490         0.019354135048863     1  1  1
   1         0.993912304450951         0.997865517395766         0.078106490761065     1  1  1
   1         0.024423455072589         0.022470094115952         0.901544526537378     1  1  1
   1         0.089468120772190         0.132311849423676         0.015654841995246     1  1  1
   6         0.064967611182243         0.029327290164416         0.002174093685730     1  1  1
 Force (eV/Angstrom)
   1         0.086776331407027        -0.288733525636833         0.451935777703334
   1         0.481592397510892        -0.082552459222121        -0.008684315839372
   1         0.085294171532265         0.468787257750357         0.161174239399521
   1        -0.375578865989404        -0.876276557517514        -0.391163524746808
   6        -0.278557916144810         0.773673966890868        -0.208045751973908
 Velocity (bohr/fs)
   1        -0.034875506508503        -0.022004834899512         0.012140370609973
   1         0.005236874157934        -0.020173945650476        -0.013320049964382
   1        -0.010380127616999         0.001310655680231        -0.000225082799653
   1         0.032063149483061         0.063031471087904         0.063003430841585
   6         0.020138819205393         0.017706351095356         0.014454344549310
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7330000000E+03, Etot,Ep,Ek (eV) =   -0.2193411767E+03  -0.2196872001E+03   0.3460234911E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7330000000E+03   0.53539E+03   0.30000E+03   0.43780E+03   0.10000E+03   0.31973E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.151331518804038         0.964076435192611         0.019780280292159     1  1  1
   1         0.993958938799427         0.996837467598472         0.077405780367547     1  1  1
   1         0.023833340765572         0.022315090442840         0.901455478020285     1  1  1
   1         0.091344580819763         0.136066715326418         0.019176050006029     1  1  1
   6         0.066044499991043         0.030233194984709         0.002947340900648     1  1  1
 Force (eV/Angstrom)
   1        -0.309404934899642        -0.166803120541961         0.407127565379561
   1         0.452041969947312        -0.197931588989519        -0.036346438421377
   1        -0.166723472266759         0.262780308970091        -0.240605319530803
   1        -0.107820018785852         0.245675859179761        -0.154324338023211
   6         0.135339527146390        -0.149302103106374         0.029564945633562
 Velocity (bohr/fs)
   1        -0.032862011329093        -0.017884875349228         0.004370839323475
   1        -0.003207091571164        -0.017637194891070        -0.012912783309484
   1        -0.009643665626404        -0.005305779700918         0.000493306906030
   1         0.036435100386753         0.068734743022940         0.067936926200597
   6         0.020247524275397         0.017232442768109         0.014589814363509
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7340000000E+03, Etot,Ep,Ek (eV) =   -0.2193386705E+03  -0.2196541557E+03   0.3154852266E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7340000000E+03   0.48814E+03   0.30000E+03   0.43830E+03   0.10000E+03   0.32022E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.149740616598804         0.963209839966393         0.019816724761160     1  1  1
   1         0.993572880496553         0.995998877076466         0.076739860630325     1  1  1
   1         0.023402813457226         0.021908554575440         0.901596735891886     1  1  1
   1         0.093324245730819         0.139586421341476         0.022844976616911     1  1  1
   6         0.067110516866049         0.031151093363828         0.003718213139545     1  1  1
 Force (eV/Angstrom)
   1        -0.656261404240017        -0.034577549791430         0.334079158162654
   1         0.333898166821604        -0.327296395743407        -0.012987453920793
   1        -0.373566818820986         0.047676276206018        -0.531817722953056
   1         0.116618690327806         1.134081266488415         0.090234579213470
   6         0.585209141202368        -0.824601766024509         0.124967366162318
 Velocity (bohr/fs)
   1        -0.024128342392250        -0.016063550494374        -0.002332774414317
   1        -0.010315282755329        -0.012886933699290        -0.012466598260239
   1        -0.004757178088322        -0.008113607751139         0.007479246933984
   1         0.036355523537880         0.056255958726106         0.068516566095868
   6         0.019700616200380         0.017971651531812         0.014472521843400
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7350000000E+03, Etot,Ep,Ek (eV) =   -0.2193355322E+03  -0.2196069761E+03   0.2714439107E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7350000000E+03   0.42000E+03   0.30000E+03   0.43812E+03   0.10000E+03   0.32064E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.148777885018994         0.962376342223797         0.019533390080620     1  1  1
   1         0.992867216288280         0.995473573272656         0.076086372428767     1  1  1
   1         0.023329862719284         0.021456383179196         0.902247047426373     1  1  1
   1         0.095192283727408         0.142020589590868         0.026427531072288     1  1  1
   6         0.068129523416923         0.032135232670456         0.004479046648738     1  1  1
 Force (eV/Angstrom)
   1        -0.839346188762533         0.022199745351826         0.255146128194690
   1         0.157251543459454        -0.443903273952288         0.028380090077930
   1        -0.495470388694043        -0.151424855577724        -0.633992527095436
   1         0.256587903188096         1.628482734686204         0.293449113393494
   6         0.929384189501098        -1.069891335159481         0.059919620887931
 Velocity (bohr/fs)
   1        -0.010601784566541        -0.015951603290916        -0.007661839301105
   1        -0.014757333590240        -0.005912058086120        -0.012605812171725
   1         0.003102558713726        -0.007175285984940         0.018023055239628
   1         0.032980172548925         0.031270807618327         0.065046458241969
   6         0.018551015404050         0.019409602388727         0.014332189634591
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7360000000E+03, Etot,Ep,Ek (eV) =   -0.2193346772E+03  -0.2195852134E+03   0.2505361399E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7360000000E+03   0.38765E+03   0.30000E+03   0.43761E+03   0.10000E+03   0.32103E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.148618572041795         0.961521594979353         0.019005830611168     1  1  1
   1         0.992011031571311         0.995373171795000         0.075405718925672     1  1  1
   1         0.023731174130440         0.021149155010785         0.903504213911777     1  1  1
   1         0.096814716874190         0.142895981091649         0.029729197284201     1  1  1
   6         0.069073871783371         0.033205317214284         0.005235066766270     1  1  1
 Force (eV/Angstrom)
   1        -0.787709958439433        -0.068572957865445         0.187729079518920
   1        -0.043258071431629        -0.527739653960529         0.064520659457749
   1        -0.527340944136515        -0.326836929965011        -0.559793269187934
   1         0.313763923689992         1.758697857067424         0.433750252877972
   6         1.050537937705963        -0.835502917529411        -0.124966351008113
 Velocity (bohr/fs)
   1         0.004113618834574        -0.015532195189777        -0.011667286408179
   1        -0.015788312102486         0.002875664249502        -0.013446024114032
   1         0.012353057777152        -0.002849795977910         0.028819879674385
   1         0.027821802797822         0.000636505977417         0.058469529691518
   6         0.017048222536837         0.020855827395672         0.014381561153156
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7370000000E+03, Etot,Ep,Ek (eV) =   -0.2193367451E+03  -0.2195983644E+03   0.2616193180E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7370000000E+03   0.40480E+03   0.30000E+03   0.43728E+03   0.10000E+03   0.32143E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.149213251687122         0.960732485478575         0.018298577665107     1  1  1
   1         0.991196253296363         0.995777920469931         0.074663306521715     1  1  1
   1         0.024637254050836         0.021154773761882         0.905297212133960     1  1  1
   1         0.098136816527480         0.142087954482409         0.032615679598557     1  1  1
   6         0.069933829586708         0.034342518383947         0.006001125531959     1  1  1
 Force (eV/Angstrom)
   1        -0.558813250907932        -0.268461261868230         0.122221504860172
   1        -0.208834873269436        -0.548685757604364         0.050907896782498
   1        -0.461904193628996        -0.459225912717236        -0.291097336379372
   1         0.273862184852699         1.489159040587799         0.484313023219152
   6         0.958855272350367        -0.205924882274031        -0.368061421155217
 Velocity (bohr/fs)
   1         0.016291829309108        -0.012483993987938        -0.014470538091530
   1        -0.013508335850757         0.012611059177101        -0.014489981799208
   1         0.021299977826497         0.004259504981733         0.036515495177681
   1         0.022507201177525        -0.028737725833992         0.050166391856508
   6         0.015523060641829         0.021646287913162         0.014755777193860
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7380000000E+03, Etot,Ep,Ek (eV) =   -0.2193391096E+03  -0.2196214722E+03   0.2823625479E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7380000000E+03   0.43689E+03   0.30000E+03   0.43728E+03   0.10000E+03   0.32187E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.150342824999896         0.960200345956042         0.017474334814334     1  1  1
   1         0.990581370874051         0.996707868818786         0.073872165295439     1  1  1
   1         0.025985466701152         0.021599961603799         0.907368847488649     1  1  1
   1         0.099196776462012         0.139854511172083         0.035038579546602     1  1  1
   6         0.070716761769672         0.035496261666133         0.006796750969613     1  1  1
 Force (eV/Angstrom)
   1        -0.251014710092147        -0.498242959204750         0.051566693019275
   1        -0.308971313723965        -0.502599859653418        -0.014543223174051
   1        -0.325035861910983        -0.547932900676368         0.106767491575865
   1         0.126607160153225         0.824812339063934         0.418050260865879
   6         0.758172945684303         0.731302017163081        -0.567401672816728
 Velocity (bohr/fs)
   1         0.023616066491772        -0.005549776062006        -0.016042311408970
   1        -0.008825198800874         0.022119085052140        -0.014818870782307
   1         0.028417212465068         0.013368439700158         0.038182609142871
   1         0.018885280709890        -0.049665720463291         0.042005247717444
   6         0.014219808497006         0.021247518183758         0.015465808788459
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7390000000E+03, Etot,Ep,Ek (eV) =   -0.2193398703E+03  -0.2196204355E+03   0.2805652038E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7390000000E+03   0.43411E+03   0.30000E+03   0.43725E+03   0.10000E+03   0.32230E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.151712668525744         0.960145122475308         0.016600732544287     1  1  1
   1         0.990262234479352         0.998118903616024         0.073094944780542     1  1  1
   1         0.027644802296293         0.022569628488190         0.909338285454425     1  1  1
   1         0.100135548561236         0.136831560998273         0.037061323562681     1  1  1
   6         0.071438789306049         0.036591258865176         0.007637956243046     1  1  1
 Force (eV/Angstrom)
   1         0.030145571725043        -0.665059930436909        -0.029491493562395
   1        -0.322737241639844        -0.392287393257192        -0.128591936579839
   1        -0.157207047662816        -0.598677179909306         0.541820472769649
   1        -0.128158955546029        -0.183270774615971         0.223134471775760
   6         0.575277660007829         1.845261015364963        -0.613976864375162
 Velocity (bohr/fs)
   1         0.025613648735948         0.004971355202086        -0.016241963686322
   1        -0.003111907197447         0.030212614551870        -0.013524329336836
   1         0.032778708510493         0.023738598043261         0.032316656973448
   1         0.018899315440800        -0.055467943659871         0.036206251775181
   6         0.013207697954132         0.019291865234583         0.016362494175613
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7400000000E+03, Etot,Ep,Ek (eV) =   -0.2193371428E+03  -0.2195870619E+03   0.2499190781E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7400000000E+03   0.38669E+03   0.30000E+03   0.43674E+03   0.10000E+03   0.32269E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.153053656838530         0.960726491531859         0.015755359406468     1  1  1
   1         0.990252020799929         0.999905434237907         0.072440811920510     1  1  1
   1         0.029454615808942         0.024112346623349         0.910789095167727     1  1  1
   1         0.101196993867719         0.133984036830577         0.038870484211243     1  1  1
   6         0.072114604322220         0.037538024752825         0.008528482775104     1  1  1
 Force (eV/Angstrom)
   1         0.215444933234115        -0.708466799732895        -0.115922336509429
   1        -0.249070974593692        -0.233630295415651        -0.272724445627817
   1        -0.017093984207535        -0.629248566437637         0.876652464515762
   1        -0.431752423134958        -1.280922283848705        -0.048861500033283
   6         0.477024238733042         2.854212297911860        -0.447265794484998
 Velocity (bohr/fs)
   1         0.023392481778574         0.017393790624134        -0.014926813515697
   1         0.002059634414328         0.035873532462142        -0.009894748104610
   1         0.034355119995502         0.034844190640777         0.019487719556866
   1         0.023963259804573        -0.042225504823650         0.034630094071274
   6         0.012408983819949         0.015724889100621         0.017167994491106
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7410000000E+03, Etot,Ep,Ek (eV) =   -0.2193337390E+03  -0.2195632533E+03   0.2295143443E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7410000000E+03   0.35512E+03   0.30000E+03   0.43593E+03   0.10000E+03   0.32304E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.154188422177391         0.961986001996400         0.015020946636202     1  1  1
   1         0.990480216798227         0.001915594785063         0.072047729740087     1  1  1
   1         0.031280791610583         0.026257378810458         0.911400776869910     1  1  1
   1         0.102671710757625         0.132362606025931         0.040726414879856     1  1  1
   6         0.072752099595067         0.038255509455648         0.009454938530566     1  1  1
 Force (eV/Angstrom)
   1         0.270809023675230        -0.605445614916364        -0.198191352154684
   1        -0.109729684357741        -0.053564745066604        -0.418722962521214
   1         0.044242704419956        -0.652305393947510         0.979262776659861
   1        -0.623408771612698        -1.940981652543980        -0.232719566883149
   6         0.411255288592613         3.251773370669875        -0.136711960795457
 Velocity (bohr/fs)
   1         0.018994709062731         0.029277062906131        -0.012085909930130
   1         0.005304695407543         0.038470978704402        -0.003641167022564
   1         0.034109581837254         0.046434806944827         0.002702471242515
   1         0.033506337135134        -0.013085996500479         0.037176766475246
   6         0.011734765314376         0.011090347375996         0.017611243037697
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7420000000E+03, Etot,Ep,Ek (eV) =   -0.2193355398E+03  -0.2195937998E+03   0.2582600033E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7420000000E+03   0.39960E+03   0.30000E+03   0.43556E+03   0.10000E+03   0.32344E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155063970270391         0.963825042428915         0.014476241785421     1  1  1
   1         0.990813445583773         0.003977027278416         0.072055447398793     1  1  1
   1         0.033064618483693         0.029026794946762         0.911075112406533     1  1  1
   1         0.104743151872707         0.132599074605185         0.042805103728263     1  1  1
   6         0.073356558397605         0.038711776570783         0.010392376468529     1  1  1
 Force (eV/Angstrom)
   1         0.190175918270593        -0.365051625173644        -0.265900647391827
   1         0.046895604581055         0.112536799241766        -0.528183510357300
   1         0.012195148328223        -0.663074827303044         0.791409403676788
   1        -0.544889031766401        -1.745040457536071        -0.167713858963579
   6         0.286767778884505         2.656350698883468         0.167556354691372
 Velocity (bohr/fs)
   1         0.014825474095494         0.038054423424483        -0.007888574146543
   1         0.005872978704245         0.037937624297382         0.004922834137135
   1         0.033599147227047         0.058331354347224        -0.013311822713839
   1         0.044072643343389         0.020251084330158         0.040798362083214
   6         0.011204954534174         0.006605985800190         0.017587831644641
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7430000000E+03, Etot,Ep,Ek (eV) =   -0.2193398708E+03  -0.2196518810E+03   0.3120102037E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7430000000E+03   0.48276E+03   0.30000E+03   0.43603E+03   0.10000E+03   0.32393E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155757482783134         0.966013508724684         0.014186055903595     1  1  1
   1         0.991101786096034         0.005930740026090         0.072568740067543     1  1  1
   1         0.034836772212683         0.032430903488072         0.909991914227381     1  1  1
   1         0.107336158451886         0.134505888489706         0.045044327569276     1  1  1
   6         0.073937980912282         0.038954656883542         0.011316354468855     1  1  1
 Force (eV/Angstrom)
   1        -0.001598220643161        -0.032285724576821        -0.311099366368048
   1         0.152295031248655         0.228266438387123        -0.557242428271615
   1        -0.080421725240095        -0.634273943907221         0.369176840620000
   1        -0.225790379055145        -0.876381573396923         0.104645774062038
   6         0.148534916929506         1.311333889364860         0.395803274159329
 Velocity (bohr/fs)
   1         0.013119941746280         0.041648017534903        -0.002670076936396
   1         0.004071460935483         0.034855335385140         0.014739631533111
   1         0.034216201287327         0.070064821906491        -0.023808384123832
   1         0.051042813636944         0.043959720775241         0.041368761766506
   6         0.010874552758589         0.003594449125775         0.017160232588961
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7440000000E+03, Etot,Ep,Ek (eV) =   -0.2193403924E+03  -0.2196777877E+03   0.3373952861E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7440000000E+03   0.52204E+03   0.30000E+03   0.43689E+03   0.10000E+03   0.32445E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156452525105881         0.968232878778726         0.014193653012325     1  1  1
   1         0.991244350452011         0.007665957109631         0.073615422818992     1  1  1
   1         0.036685905275084         0.036442136351275         0.908555341546291     1  1  1
   1         0.110145290621736         0.137251571089519         0.047183384920357     1  1  1
   6         0.074507471496820         0.039092196683237         0.012208537271704     1  1  1
 Force (eV/Angstrom)
   1        -0.233203172266353         0.313360537302236        -0.329670726836065
   1         0.149670039512234         0.274283713072919        -0.477372149609612
   1        -0.178965584359286        -0.543174685959511        -0.150399320561364
   1         0.155631405915990         0.115997052575778         0.398576178017387
   6         0.101193070695823        -0.164023410655191         0.563400907796131
 Velocity (bohr/fs)
   1         0.015243529934523         0.039105923789546         0.003125168928403
   1         0.001340431747010         0.030310176804876         0.024096881376257
   1         0.036562149154246         0.080713889919525        -0.025787049376592
   1         0.051677344654036         0.050836782137314         0.036817527294432
   6         0.010685005183263         0.002723621945155         0.016432181125201
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7450000000E+03, Etot,Ep,Ek (eV) =   -0.2193380843E+03  -0.2196606134E+03   0.3225291008E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7450000000E+03   0.49904E+03   0.30000E+03   0.43752E+03   0.10000E+03   0.32495E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157370788513437         0.970152301459009         0.014516809538876     1  1  1
   1         0.991243651282630         0.009138630989394         0.075119044162049     1  1  1
   1         0.038706343433792         0.040973293714059         0.907262730455278     1  1  1
   1         0.112805453071657         0.139886221803878         0.048940926848763     1  1  1
   6         0.075068833160057         0.039242912616313         0.013055461623467     1  1  1
 Force (eV/Angstrom)
   1        -0.392651158416690         0.568756910782232        -0.321444563448113
   1         0.033586719066762         0.258399742163567        -0.296067387432104
   1        -0.237089365303020        -0.385954519293768        -0.620622742426308
   1         0.458969354840466         0.865215674429237         0.583994235722544
   6         0.132223958237390        -1.311748710306996         0.660216505045386
 Velocity (bohr/fs)
   1         0.020903874823158         0.031127886818881         0.009013978711423
   1        -0.000316977023491         0.025492486928356         0.031092014773167
   1         0.040325028776956         0.089117110109911        -0.018813780072066
   1         0.046118779179381         0.041962508729468         0.027930974711076
   6         0.010507837888981         0.003843756816389         0.015503435749337
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7460000000E+03, Etot,Ep,Ek (eV) =   -0.2193359902E+03  -0.2196325502E+03   0.2965599800E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7460000000E+03   0.45886E+03   0.30000E+03   0.43773E+03   0.10000E+03   0.32541E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158664895940103         0.971527312442899         0.015147651434635     1  1  1
   1         0.991210803048583         0.010363965734788         0.076906059949347     1  1  1
   1         0.040953722524759         0.045873885101462         0.906564176814152     1  1  1
   1         0.115026292006866         0.141692691753954         0.050139471978137     1  1  1
   6         0.075619573165673         0.039499002385355         0.013849350248831     1  1  1
 Force (eV/Angstrom)
   1        -0.373337518074300         0.651555229264702        -0.288973963050098
   1        -0.147019634976583         0.208215677979457        -0.056980998275317
   1        -0.232204037671379        -0.181628176446811        -0.935775043771336
   1         0.633530996820741         1.271869875845596         0.628324651140199
   6         0.117338649613662        -1.954782117886058         0.660437625280123
 Velocity (bohr/fs)
   1         0.027831621228612         0.020091153116145         0.014534719268768
   1         0.000708931713247         0.021272328851824         0.034285051119658
   1         0.044569407036505         0.094250435315484        -0.004737424246309
   1         0.036237999454476         0.022634302982501         0.016966533501315
   6         0.010318415839574         0.006323106464380         0.014501037937909
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7470000000E+03, Etot,Ep,Ek (eV) =   -0.2193358389E+03  -0.2196240455E+03   0.2882066517E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7470000000E+03   0.44593E+03   0.30000E+03   0.43781E+03   0.10000E+03   0.32585E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160316360451473         0.972278657532038         0.016055097978980     1  1  1
   1         0.991318681383944         0.011389997318647         0.078747617705885     1  1  1
   1         0.043423366333151         0.050948330206996         0.906761343065594     1  1  1
   1         0.116640717765973         0.142281733267426         0.050736587423356     1  1  1
   6         0.076160887262561         0.039912121384631         0.014590185385027     1  1  1
 Force (eV/Angstrom)
   1        -0.150912123862399         0.550571662734895        -0.235287759349621
   1        -0.320669125638033         0.151729564025657         0.182233443441737
   1        -0.157614841969928         0.050065950009639        -1.042916782801069
   1         0.669142741380312         1.341237590696905         0.536704971082640
   6        -0.040256966188020        -2.096693772007509         0.562957523052670
 Velocity (bohr/fs)
   1         0.032573034103180         0.009218890234791         0.019276241401327
   1         0.004938797283926         0.018016916033081         0.033152244325763
   1         0.048095002681841         0.095440308964099         0.013158238718103
   1         0.024456371887024        -0.000999134970311         0.006429785341309
   6         0.010259909597104         0.009398242089844         0.013572461264396
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7480000000E+03, Etot,Ep,Ek (eV) =   -0.2193376445E+03  -0.2196386019E+03   0.3009574334E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7480000000E+03   0.46566E+03   0.30000E+03   0.43809E+03   0.10000E+03   0.32632E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162112277406059         0.972502997766883         0.017187760966026     1  1  1
   1         0.991733502842738         0.012270794009041         0.080414742385299     1  1  1
   1         0.046043878398028         0.055974852398083         0.907956784826587     1  1  1
   1         0.117614642938523         0.141586947862620         0.050819971152562     1  1  1
   6         0.076705435234137         0.040493669492216         0.015285797687595     1  1  1
 Force (eV/Angstrom)
   1         0.191585223269790         0.334685605464866        -0.163320799018193
   1        -0.424211768171682         0.109168109064537         0.369961496838179
   1        -0.027848175898879         0.257949722287434        -0.916347742523582
   1         0.575719492175313         1.106663406646361         0.326317436376279
   6        -0.312654966908655        -1.814896081563026         0.387173124344527
 Velocity (bohr/fs)
   1         0.032205178902619         0.001212456137399         0.022881332562813
   1         0.011675640912244         0.015657308153207         0.028158088889733
   1         0.049772365278468         0.092654556991426         0.030878197497170
   1         0.013197602497236        -0.023138414382299        -0.001375552471894
   6         0.010527775453304         0.012367201954796         0.012851296759889
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7490000000E+03, Etot,Ep,Ek (eV) =   -0.2193395836E+03  -0.2196537282E+03   0.3141446476E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7490000000E+03   0.48607E+03   0.30000E+03   0.43857E+03   0.10000E+03   0.32680E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.163724809799637         0.972406978363408         0.018476753927380     1  1  1
   1         0.992554378002089         0.013047095449670         0.081727741493179     1  1  1
   1         0.048691046618452         0.060754466211913         0.910029350750007     1  1  1
   1         0.118037491861377         0.139832868950996         0.050591005219315     1  1  1
   6         0.077275099032349         0.041221009671478         0.015950308059606     1  1  1
 Force (eV/Angstrom)
   1         0.528576856660448         0.098879151785605        -0.076429765151852
   1        -0.423507265992942         0.089806261619849         0.476064007664784
   1         0.150094819996932         0.429739359722666        -0.568981196564118
   1         0.334270288558490         0.557411361592111        -0.007261182675708
   6        -0.584525583558389        -1.182730755667379         0.178335691637307
 Velocity (bohr/fs)
   1         0.025691896900284        -0.002708785495484         0.025049681991611
   1         0.019342572124168         0.013857746327305         0.020506474280242
   1         0.048666743517701         0.086434966921517         0.044311793233625
   1         0.004967482880640        -0.038188621190685        -0.004261157550075
   6         0.011208749979179         0.014642449131265         0.012422066436471
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7500000000E+03, Etot,Ep,Ek (eV) =   -0.2193401540E+03  -0.2196405031E+03   0.3003491319E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7500000000E+03   0.46472E+03   0.30000E+03   0.43883E+03   0.10000E+03   0.32727E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.164831390673762         0.972216312256322         0.019838905134924     1  1  1
   1         0.993780632515508         0.013737434718572         0.082585054157358     1  1  1
   1         0.051194544715446         0.065122735338059         0.912646543055218     1  1  1
   1         0.118140378685489         0.137545238254416         0.050368989659247     1  1  1
   6         0.077891718243953         0.042043359569948         0.016600492581117     1  1  1
 Force (eV/Angstrom)
   1         0.758326787303011        -0.082429856905948         0.018312862679308
   1        -0.308888200903135         0.095965239840544         0.487076900070147
   1         0.348235383312779         0.538492686755230        -0.058571813325324
   1        -0.036271616319375        -0.251054982653053        -0.438619269054632
   6        -0.755110687186504        -0.306251889103548        -0.008798626590205
 Velocity (bohr/fs)
   1         0.014052897046558        -0.002857556028225         0.025575302244961
   1         0.025966495191025         0.012177593746756         0.011795645822473
   1         0.044159750946318         0.077678093242443         0.049987501298149
   1         0.002272326550273        -0.040959366200527        -0.000228530447952
   6         0.012225555541716         0.015772611003400         0.012293385066341
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7510000000E+03, Etot,Ep,Ek (eV) =   -0.2193376169E+03  -0.2195931033E+03   0.2554864469E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7510000000E+03   0.39531E+03   0.30000E+03   0.43840E+03   0.10000E+03   0.32766E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.165212104371823         0.972104547657738         0.021183527348186     1  1  1
   1         0.995302553501301         0.014335916467986         0.082976138884056     1  1  1
   1         0.053364713384383         0.068975561554353         0.915319800051071     1  1  1
   1         0.118277984546498         0.135497916319635         0.050566818598315     1  1  1
   6         0.078568996108440         0.042890310930630         0.017251383903425     1  1  1
 Force (eV/Angstrom)
   1         0.826943754482248        -0.167633352366199         0.111707908717638
   1        -0.093948021981223         0.124131095428232         0.406891264427201
   1         0.524900666715854         0.580804138364767         0.483232933929298
   1        -0.444502184947826        -1.105937929361171        -0.880604738692541
   6        -0.806614430019779         0.566192565812348        -0.124156985417159
 Velocity (bohr/fs)
   1        -0.000284589439320        -0.000595937087449         0.024399369807153
   1         0.029609822149667         0.010187000879904         0.003710428732113
   1         0.036262943437664         0.067554961145525         0.046146785838388
   1         0.006620535702428        -0.028686465755707         0.011702780886214
   6         0.013410930125107         0.015575311832140         0.012394300522880
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7520000000E+03, Etot,Ep,Ek (eV) =   -0.2193343352E+03  -0.2195504634E+03   0.2161281544E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7520000000E+03   0.33441E+03   0.30000E+03   0.43736E+03   0.10000E+03   0.32800E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.164801271024625         0.972153240991188         0.022421223226256     1  1  1
   1         0.996914401134227         0.014815580460716         0.082977749022727     1  1  1
   1         0.055032449367251         0.072272444519241         0.917530508537487     1  1  1
   1         0.118841066008719         0.134509193467899         0.051607558648537     1  1  1
   6         0.079311069963172         0.043691779584078         0.017912248856897     1  1  1
 Force (eV/Angstrom)
   1         0.716004017671876        -0.136001221481759         0.193964832049276
   1         0.185794126338133         0.164761345885963         0.257412656924278
   1         0.630191228100695         0.582525474496141         0.869291339787416
   1        -0.703008550158932        -1.597809576092967        -1.163316310680637
   6        -0.822782036381527         0.987502092135870        -0.162745634025685
 Velocity (bohr/fs)
   1        -0.014239300795253         0.002150191402574         0.021634807750186
   1         0.028779148617744         0.007574203023615        -0.002297661523678
   1         0.025816073963113         0.057033588191586         0.033914300603156
   1         0.016998839735294        -0.004233262154875         0.030188389273656
   6         0.014647668355325         0.014396032497005         0.012612064244069
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7530000000E+03, Etot,Ep,Ek (eV) =   -0.2193353772E+03  -0.2195579856E+03   0.2226083886E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7530000000E+03   0.34444E+03   0.30000E+03   0.43643E+03   0.10000E+03   0.32834E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.163705081676478         0.972332114115502         0.023473256791911     1  1  1
   1         0.998348407419500         0.015137535593803         0.082732964860823     1  1  1
   1         0.056096968986433         0.075011736577098         0.918909135050071     1  1  1
   1         0.120077064265648         0.135049887147805         0.053761820124405     1  1  1
   6         0.080119238565058         0.044413921394926         0.018586187298919     1  1  1
 Force (eV/Angstrom)
   1         0.440355973549293         0.011325908016819         0.256640472357954
   1         0.460796910305419         0.196945315632037         0.088810522672145
   1         0.625947415107520         0.586637480427863         0.941571553872623
   1        -0.650809989445911        -1.398871414557900        -1.131962639796737
   6        -0.871506177956884         0.607766714943732        -0.161695620363337
 Velocity (bohr/fs)
   1        -0.024697639173429         0.003277778508250         0.017559448187187
   1         0.022931257039991         0.004302859593789        -0.005428969415750
   1         0.014455318592547         0.046459457389196         0.017536514237183
   1         0.029243030555908         0.022869287267107         0.050947326039573
   6         0.015933660470127         0.013185197711322         0.012858320395372
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7540000000E+03, Etot,Ep,Ek (eV) =   -0.2193387872E+03  -0.2196016528E+03   0.2628656017E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7540000000E+03   0.40672E+03   0.30000E+03   0.43613E+03   0.10000E+03   0.32875E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162187385463039         0.972500146128826         0.024279635188776     1  1  1
   1         0.999341340861743         0.015270975508265         0.082403171644279     1  1  1
   1         0.056562334401681         0.077189501733333         0.919386493275268     1  1  1
   1         0.121936015076942         0.136929574597103         0.056999591425480     1  1  1
   6         0.080997415963841         0.045087240813480         0.019273114881042     1  1  1
 Force (eV/Angstrom)
   1         0.054692020661103         0.243160034503464         0.295211001595953
   1         0.640662876674245         0.193162363660967        -0.031709512033772
   1         0.512710836426853         0.616591028417548         0.688296236831156
   1        -0.333941177555449        -0.640910523235797        -0.804222644467461
   6        -0.871807144553582        -0.404952652817298        -0.155245645230774
 Velocity (bohr/fs)
   1        -0.029174946825194         0.000976159531832         0.012568399125545
   1         0.012969446488225         0.000774651989803        -0.005945401751291
   1         0.004157078094731         0.035577231276821         0.002795681800678
   1         0.038149306284046         0.041317460746898         0.068458551799205
   6         0.017256863433711         0.013031258563036         0.013098883934066
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7550000000E+03, Etot,Ep,Ek (eV) =   -0.2193397985E+03  -0.2196324427E+03   0.2926441578E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7550000000E+03   0.45280E+03   0.30000E+03   0.43630E+03   0.10000E+03   0.32920E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160617338279998         0.972435426391147         0.024803438870280     1  1  1
   1         0.999721034522815         0.015219521229644         0.082103730637811     1  1  1
   1         0.056536935184575         0.078777068579184         0.919205017269512     1  1  1
   1         0.124114612963325         0.139422738873807         0.061007161221927     1  1  1
   6         0.081945626336411         0.045793090406507         0.019972513471543     1  1  1
 Force (eV/Angstrom)
   1        -0.328739860767350         0.477123492670214         0.311850837402029
   1         0.648102941758445         0.131984044480521        -0.048610876469694
   1         0.328432948557322         0.655593537112171         0.246628361294228
   1         0.057773448347793         0.247011072597087        -0.340716999855288
   6        -0.704850175375155        -1.499892121470727        -0.172346382841951
 Velocity (bohr/fs)
   1        -0.026696406348700        -0.005538220862334         0.007078017084556
   1         0.001313604776543        -0.002166033596526        -0.005218968972560
   1        -0.003450385320511         0.024071353551190        -0.005659953018501
   1         0.040647019438352         0.044879961847793         0.078813602400938
   6         0.018453571800101         0.014477066507001         0.013347531573475
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7560000000E+03, Etot,Ep,Ek (eV) =   -0.2193383833E+03  -0.2196346427E+03   0.2962593976E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7560000000E+03   0.45839E+03   0.30000E+03   0.43652E+03   0.10000E+03   0.32966E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.159361959493735         0.971914006075225         0.025028740256352     1  1  1
   1         0.999480366804057         0.015041732384900         0.081850819755585     1  1  1
   1         0.056197161345752         0.079737104079187         0.918787469645098     1  1  1
   1         0.126237910350629         0.141679465202221         0.065340863881757     1  1  1
   6         0.082950457894256         0.046619427548052         0.020685756786518     1  1  1
 Force (eV/Angstrom)
   1        -0.567916278764356         0.594097714255312         0.312059561072842
   1         0.478581597839786         0.019521795584017         0.034518018085154
   1         0.125388171029111         0.660014605324230        -0.195758668425301
   1         0.368672167722762         0.934194271869339         0.095935314223753
   6        -0.410802325470159        -2.200772575037299        -0.252807918053331
 Velocity (bohr/fs)
   1        -0.018586878703950        -0.015226547979284         0.001435253486326
   1        -0.008876343206813        -0.003536281057260        -0.005091510496982
   1        -0.007554829323961         0.012172744786498        -0.006120028138063
   1         0.036790164664221         0.034196917397688         0.081027454243401
   6         0.019300370064295         0.017285930771630         0.013670230553435
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7570000000E+03, Etot,Ep,Ek (eV) =   -0.2193370280E+03  -0.2196293981E+03   0.2923700691E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7570000000E+03   0.45238E+03   0.30000E+03   0.43668E+03   0.10000E+03   0.33011E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158650187754474         0.970823917953585         0.024955339557580     1  1  1
   1         0.998781602814989         0.014845257360438         0.081564868373233     1  1  1
   1         0.055737366482826         0.080065376405648         0.918557301385647     1  1  1
   1         0.128008316306746         0.143041984746211         0.069582737666770     1  1  1
   6         0.083988289535516         0.047622554532420         0.021419308366239     1  1  1
 Force (eV/Angstrom)
   1        -0.559957268090819         0.489701971168106         0.299277267864315
   1         0.189015429298409        -0.116660142594144         0.170326725068112
   1        -0.056859666746747         0.603322217090476        -0.516643089340476
   1         0.553383643759013         1.326341605112756         0.439105283219557
   6        -0.132513078232775        -2.297770586677720        -0.393262495423898
 Velocity (bohr/fs)
   1        -0.008386177114173        -0.025028637233815        -0.004093792371888
   1        -0.014914216933923        -0.002657743482248        -0.006944165081325
   1        -0.008174614072462         0.000746887722325         0.000323068043476
   1         0.028450917584377         0.013752203556872         0.076188445927129
   6         0.019712755229404         0.020700397675847         0.014160608430297
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7580000000E+03, Etot,Ep,Ek (eV) =   -0.2193368432E+03  -0.2196374278E+03   0.3005846109E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7580000000E+03   0.46509E+03   0.30000E+03   0.43696E+03   0.10000E+03   0.33058E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158474404731043         0.969265089187573         0.024595471930668     1  1  1
   1         0.997901914060773         0.014760448928377         0.081115880973951     1  1  1
   1         0.055331997451118         0.079816151271503         0.918821661694318     1  1  1
   1         0.129249025792289         0.143134935745980         0.073404301741957     1  1  1
   6         0.085036766059639         0.048810263288424         0.022184451040625     1  1  1
 Force (eV/Angstrom)
   1        -0.332302274222517         0.168945786874041         0.268675499985573
   1        -0.126806732708293        -0.240195477750066         0.291384994172762
   1        -0.193198716277636         0.478206482379756        -0.656746261966629
   1         0.602468734874465         1.407865555026489         0.653643482502105
   6         0.045395245503076        -1.820088920054221        -0.552111109446200
 Velocity (bohr/fs)
   1        -0.000316413125871        -0.030985572079301        -0.009230464579582
   1        -0.015476844146853         0.000569726214081        -0.011119973159821
   1        -0.005913038781184        -0.009034662305901         0.010935423173783
   1         0.017997170150412        -0.010976482919534         0.066305419498497
   6         0.019778879071263         0.023825919538483         0.014878162262706
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7590000000E+03, Etot,Ep,Ek (eV) =   -0.2193382547E+03  -0.2196604466E+03   0.3221918666E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7590000000E+03   0.49852E+03   0.30000E+03   0.43758E+03   0.10000E+03   0.33108E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158616700031401         0.967544546232797         0.023978429257697     1  1  1
   1         0.997143604171868         0.014905554586201         0.080387981097346     1  1  1
   1         0.055111557409065         0.079109188925971         0.919714656732167     1  1  1
   1         0.129913054766776         0.141880283823346         0.076600201055274     1  1  1
   6         0.086081595946937         0.050144181261025         0.022993945247454     1  1  1
 Force (eV/Angstrom)
   1        -0.023122230759997        -0.243201984007786         0.212471348287308
   1        -0.372395559526143        -0.314777164565078         0.339878709477055
   1        -0.277491088674762         0.275168281019867        -0.604991042977318
   1         0.512582427518782         1.192777641901924         0.701167884334118
   6         0.156991943213497        -0.913205354286518        -0.644542635180486
 Velocity (bohr/fs)
   1         0.002898113292565        -0.030313984993794        -0.013582047639384
   1        -0.010961964238360         0.005589003712460        -0.016829241440244
   1        -0.001656031198146        -0.015848326096612         0.022346813899552
   1         0.007912436629866        -0.034497191661502         0.054052249360702
   6         0.019625263926789         0.025900534031159         0.015786441778975
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7600000000E+03, Etot,Ep,Ek (eV) =   -0.2193397722E+03  -0.2196808392E+03   0.3410670738E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7600000000E+03   0.52772E+03   0.30000E+03   0.43848E+03   0.10000E+03   0.33160E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158781127832716         0.966056795182911         0.023158009913669     1  1  1
   1         0.996741749728949         0.015351963607374         0.079334750765343     1  1  1
   1         0.055156730657075         0.078138836671984         0.921186746623664     1  1  1
   1         0.130086442021369         0.139483910214103         0.079124945451384     1  1  1
   6         0.087113814544328         0.051551457759119         0.023855216086026     1  1  1
 Force (eV/Angstrom)
   1         0.242521003555306        -0.613959373978923         0.131967319905672
   1        -0.504075835140176        -0.330268841654792         0.301246552335166
   1        -0.304055659931980         0.025834995714107        -0.380916542133174
   1         0.277665914121220         0.673243803168964         0.558317239071640
   6         0.288622547420681         0.241259674950895        -0.606142047631963
 Velocity (bohr/fs)
   1         0.000913829312602        -0.022561655620089        -0.016697216072950
   1        -0.003034991242233         0.011422921742964        -0.022627699517082
   1         0.003603587541546        -0.018570656638072         0.031263548491698
   1         0.000765281226352        -0.051373842394527         0.042661227790555
   6         0.019287035332417         0.026410551652652         0.016735731649842
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7610000000E+03, Etot,Ep,Ek (eV) =   -0.2193405967E+03  -0.2196749736E+03   0.3343769199E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7610000000E+03   0.51737E+03   0.30000E+03   0.43927E+03   0.10000E+03   0.33212E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158713415560735         0.965156723434970         0.022211272012210     1  1  1
   1         0.996822394531873         0.016114504559330         0.077993168514480     1  1  1
   1         0.055492944689793         0.077143755269962         0.923023448209464     1  1  1
   1         0.129994048643723         0.136443110499399         0.081115270960467     1  1  1
   6         0.088122847858798         0.052939353672186         0.024765178806051     1  1  1
 Force (eV/Angstrom)
   1         0.385355750668077        -0.843374168736736         0.036008616629624
   1        -0.494010910649446        -0.281630428059841         0.175263275612997
   1        -0.285401915088390        -0.250781208070190        -0.040311144277799
   1        -0.093051985582804        -0.107498365398927         0.205496512975679
   6         0.493912947577660         1.477796137563979        -0.371588404861210
 Velocity (bohr/fs)
   1        -0.004764806756884        -0.009381255541139        -0.018216422199946
   1         0.005991893981646         0.016957054421903        -0.026937344488408
   1         0.008934753290918        -0.016536200565942         0.035073211323504
   1        -0.000904402045844        -0.056490551091669         0.035753151812953
   6         0.018693078254982         0.025105760530876         0.017477844852110
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7620000000E+03, Etot,Ep,Ek (eV) =   -0.2193390010E+03  -0.2196331268E+03   0.2941258454E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7620000000E+03   0.45509E+03   0.30000E+03   0.43942E+03   0.10000E+03   0.33258E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158276842402918         0.965063925854942         0.021230066816038     1  1  1
   1         0.997375904477717         0.017146620959406         0.076483825001497     1  1  1
   1         0.056102344221977         0.076388720573872         0.924898735451146     1  1  1
   1         0.129990724230980         0.133505207762923         0.082908896081191     1  1  1
   6         0.089092204746289         0.054208537025014         0.025704991523498     1  1  1
 Force (eV/Angstrom)
   1         0.384942714244175        -0.891876790668702        -0.060857191120595
   1        -0.351253006945830        -0.179843045740227        -0.015932782372403
   1        -0.246662262643190        -0.518537147496553         0.319557902451680
   1        -0.516079653011972        -0.964137699437876        -0.266756753618148
   6         0.735074159182897         2.553504472311105         0.028266618277933
 Velocity (bohr/fs)
   1        -0.011731531703614         0.006312682196495        -0.017991686994461
   1         0.013636620655161         0.021130707763590        -0.028378359591769
   1         0.013746842304605        -0.009578339913428         0.032547650849116
   1         0.004604699654007        -0.046798471921337         0.036307201010981
   6         0.017760257194721         0.022045938268746         0.017738431632240
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7630000000E+03, Etot,Ep,Ek (eV) =   -0.2193360072E+03  -0.2195830507E+03   0.2470435308E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7630000000E+03   0.38224E+03   0.30000E+03   0.43885E+03   0.10000E+03   0.33296E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157471803715974         0.965824828946287         0.020307113864414     1  1  1
   1         0.998265632308126         0.018350882358093         0.074989732280047     1  1  1
   1         0.056947847823047         0.076130027430315         0.926468143227503     1  1  1
   1         0.130481389067500         0.131490173532409         0.084957859632112     1  1  1
   6         0.090002512531415         0.055272595296118         0.026642533560613     1  1  1
 Force (eV/Angstrom)
   1         0.231954621255775        -0.733181908061720        -0.142974622730614
   1        -0.094189853958895        -0.042602891870405        -0.246520326597207
   1        -0.216521341969302        -0.747105668712022         0.593446142548101
   1        -0.807105690230083        -1.538011951945240        -0.610867150285769
   6         0.892756479899351         3.064300982975924         0.409368511937335
 Velocity (bohr/fs)
   1        -0.017310867834433         0.021010020296002        -0.016148193534227
   1         0.017665290103128         0.023142550878229        -0.026004684055736
   1         0.017935962392671         0.001868372994581         0.024290269656632
   1         0.016571838055306        -0.024168557426142         0.044244597518542
   6         0.016524707452724         0.017781933209362         0.017406259501280
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7640000000E+03, Etot,Ep,Ek (eV) =   -0.2193363282E+03  -0.2195669802E+03   0.2306519975E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7640000000E+03   0.35688E+03   0.30000E+03   0.43803E+03   0.10000E+03   0.33331E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156444739051938         0.967287530642214         0.019521015613677     1  1  1
   1         0.999245518266207         0.019595923063712         0.073731607766903     1  1  1
   1         0.058000604731905         0.076586460655824         0.927469506879810     1  1  1
   1         0.131744612038536         0.130947317801987         0.087591542621607     1  1  1
   6         0.090841104465683         0.056090495788224         0.027547190693715     1  1  1
 Force (eV/Angstrom)
   1        -0.053296878126141        -0.383147064831442        -0.195405688422836
   1         0.207730124377535         0.094480948272119        -0.468060040371678
   1        -0.223323736780176        -0.902175647852868         0.675662545035811
   1        -0.778528017097327        -1.499902053150211        -0.543102452937711
   6         0.853502261283130         2.697227763671609         0.529599272158290
 Velocity (bohr/fs)
   1        -0.018926682239736         0.031106310576288        -0.013087818027099
   1         0.016638410431917         0.022673355928239        -0.019541884120683
   1         0.021914004440528         0.016784785029231         0.012812210752659
   1         0.030912609079006         0.003306911173852         0.054681316775748
   6         0.015199268868804         0.013408839850929         0.016693567790282
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7650000000E+03, Etot,Ep,Ek (eV) =   -0.2193388356E+03  -0.2195807556E+03   0.2419200536E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7650000000E+03   0.37432E+03   0.30000E+03   0.43740E+03   0.10000E+03   0.33369E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155468689933002         0.969116979079286         0.018921958856947     1  1  1
   1         0.000026565832594         0.020750527007420         0.072921508334003     1  1  1
   1         0.059267126171937         0.077906452575008         0.927824129217225     1  1  1
   1         0.133753038716892         0.131840161938591         0.090745080969542     1  1  1
   6         0.091611133872258         0.056691725790245         0.028409304688491     1  1  1
 Force (eV/Angstrom)
   1        -0.419399857552171         0.094242125785814        -0.210751661012768
   1         0.448954694116498         0.186401159432648        -0.622649627823305
   1        -0.273860343177443        -0.959550493505026         0.525297544745838
   1        -0.450300762112306        -0.921752547985021        -0.073911068191092
   6         0.698867601314792         1.610149402276509         0.377242287813062
 Velocity (bohr/fs)
   1        -0.014651523595789         0.033719221464423        -0.009414454172047
   1         0.010699228782810         0.020133005043521        -0.009677299675588
   1         0.026410631255632         0.033622588223420         0.001950500651156
   1         0.042026368876458         0.025208813216479         0.060261703711360
   6         0.014020995074733         0.010139471024532         0.016005260402183
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7660000000E+03, Etot,Ep,Ek (eV) =   -0.2193390626E+03  -0.2195888279E+03   0.2497652579E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7660000000E+03   0.38645E+03   0.30000E+03   0.43689E+03   0.10000E+03   0.33408E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.154894088574240         0.970856219354316         0.018524632693928     1  1  1
   1         0.000377875874928         0.021726708553979         0.072707406477074     1  1  1
   1         0.060795785567882         0.080144922146139         0.927675938978608     1  1  1
   1         0.136192491369863         0.133615303694426         0.093969366677647     1  1  1
   6         0.092325022678576         0.057163611187111         0.029241114504850     1  1  1
 Force (eV/Angstrom)
   1        -0.756031893220265         0.551903283889074        -0.197216635275812
   1         0.520217605120982         0.196918473104031        -0.659843015187827
   1        -0.348261686102940        -0.910530506409995         0.188007476263163
   1        -0.019747974416657        -0.174216573962742         0.511372945941545
   6         0.604504248704793         0.343932995102611         0.150719808682635
 Velocity (bohr/fs)
   1        -0.004020696618589         0.027875360221223        -0.005724711771285
   1         0.001933851280017         0.016666189817725         0.001921806251595
   1         0.032037220504764         0.050535954337941        -0.004500764813923
   1         0.046277578515475         0.035120965155649         0.056305215783898
   6         0.013031714793140         0.008656290929530         0.015604528645176
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7670000000E+03, Etot,Ep,Ek (eV) =   -0.2193374812E+03  -0.2195856260E+03   0.2481447998E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7670000000E+03   0.38395E+03   0.30000E+03   0.43636E+03   0.10000E+03   0.33446E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.155043157728687         0.972067180152944         0.018316081455543     1  1  1
   1         0.000231235837836         0.022514400575468         0.073124903548337     1  1  1
   1         0.062657799568803         0.083254947646027         0.927347788783202     1  1  1
   1         0.138650846699968         0.135557204814012         0.096704168376481     1  1  1
   6         0.092990351169154         0.057607868168012         0.030060816876946     1  1  1
 Force (eV/Angstrom)
   1        -0.916310991404505         0.793172767249364        -0.179295528877930
   1         0.384429734579440         0.125205876471603        -0.568598426225890
   1        -0.410187724100509        -0.767239410247176        -0.222305758830520
   1         0.338661051935079         0.439113760349997         0.956960976894209
   6         0.601165987736724        -0.582569225122371         0.006384721786417
 Velocity (bohr/fs)
   1         0.011104288597538         0.015710238119125        -0.002319464576541
   1        -0.006247950289849         0.013752836300405         0.013032062892792
   1         0.038896780360566         0.065710022657786        -0.004190564662065
   1         0.043393268349754         0.032725184921382         0.043025326187447
   6         0.012116591613982         0.008837419681719         0.015485283769556
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7680000000E+03, Etot,Ep,Ek (eV) =   -0.2193368675E+03  -0.2195926500E+03   0.2557825149E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7680000000E+03   0.39576E+03   0.30000E+03   0.43595E+03   0.10000E+03   0.33486E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.156069315867544         0.972518919351684         0.018279151134956     1  1  1
   1         0.999716621293571         0.023182246064429         0.074086660615250     1  1  1
   1         0.064912443514932         0.087099371446761         0.927232428714807     1  1  1
   1         0.140785037111298         0.137078788109497         0.098522971097655     1  1  1
   6         0.093607387509199         0.058098923406449         0.030880006359172     1  1  1
 Force (eV/Angstrom)
   1        -0.803207556577135         0.690770801122899        -0.183115020546953
   1         0.097006351727356         0.004323700286508        -0.382685446618659
   1        -0.429316657228832        -0.556945077402744        -0.589454647924755
   1         0.555871764558534         0.809676789276911         1.166974501606099
   6         0.574686931496584        -0.939943705865172        -0.018447111887260
 Velocity (bohr/fs)
   1         0.026655939431938         0.002289171937334         0.000958244948590
   1        -0.010602149273112         0.012581346319774         0.021635654085361
   1         0.046489416699213         0.077686197510004         0.003151149925351
   1         0.035302944439988         0.021430887098371         0.023816052175717
   6         0.011224100260088         0.009993031582554         0.015494439318432
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7690000000E+03, Etot,Ep,Ek (eV) =   -0.2193374558E+03  -0.2196196844E+03   0.2822285836E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7690000000E+03   0.43668E+03   0.30000E+03   0.43596E+03   0.10000E+03   0.33529E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157864300863963         0.972309455677052         0.018417497733350     1  1  1
   1         0.999109152681946         0.023845952925863         0.075414722564319     1  1  1
   1         0.067578027539716         0.091476900707208         0.927681292128782     1  1  1
   1         0.142387149433406         0.137825352225392         0.099224750788385     1  1  1
   6         0.094178258782737         0.058665485083811         0.031700677712831     1  1  1
 Force (eV/Angstrom)
   1        -0.455631942025743         0.300895386893563        -0.210885820689392
   1        -0.232695555964355        -0.121389215503666        -0.159685560015448
   1        -0.388737488675597        -0.312245883783593        -0.830117370313534
   1         0.617768689476452         0.927174123119951         1.131876980225385
   6         0.449905089931374        -0.791084155238326         0.054094334367898
 Velocity (bohr/fs)
   1         0.038041121849308        -0.006679644548196         0.004521663045219
   1        -0.009374950457043         0.013640108971415         0.026540960008217
   1         0.053888053053367         0.085547324889323         0.015990027637859
   1         0.024688318289137         0.005722479083401         0.003024804760822
   6         0.010446418370257         0.011306909682540         0.015467382500922
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7700000000E+03, Etot,Ep,Ek (eV) =   -0.2193387302E+03  -0.2196568316E+03   0.3181013579E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7700000000E+03   0.49219E+03   0.30000E+03   0.43652E+03   0.10000E+03   0.33578E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160095414817739         0.971811976217627         0.018757703342527     1  1  1
   1         0.998724419266965         0.024625853028175         0.076895634852381     1  1  1
   1         0.070615709435576         0.096153310399804         0.928924740359594     1  1  1
   1         0.143397936192974         0.137684429213392         0.098843102646885     1  1  1
   6         0.094712988816132         0.059295595191870         0.032517003624812     1  1  1
 Force (eV/Angstrom)
   1        -0.020025460288142        -0.178477400265647        -0.237389951507814
   1        -0.494564160432726        -0.213910377334072         0.045891138913351
   1        -0.292726181359777        -0.078723833099648        -0.893796086306007
   1         0.529882864219975         0.801367912523892         0.869910169693989
   6         0.271620129953417        -0.327432601029149         0.215921593678608
 Velocity (bohr/fs)
   1         0.042343057322041        -0.007786815963196         0.008575953878496
   1        -0.002797476088646         0.016672621879665         0.027570138266259
   1         0.060051339320420         0.089083328924249         0.031581426856867
   1         0.014308740666324        -0.009910781879366        -0.015079736674265
   6         0.009898769076854         0.012155881962853         0.015262436051197
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7710000000E+03, Etot,Ep,Ek (eV) =   -0.2193399571E+03  -0.2196859022E+03   0.3459451033E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7710000000E+03   0.53527E+03   0.30000E+03   0.43751E+03   0.10000E+03   0.33632E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162345697056946         0.971485334566772         0.019325137603801     1  1  1
   1         0.998813080563244         0.025610507234030         0.078332620337424     1  1  1
   1         0.073933587587431         0.100905074210674         0.931023726403401     1  1  1
   1         0.143901521328207         0.136776440243296         0.097628780190199     1  1  1
   6         0.095225899384568         0.059952008225878         0.033315984380351     1  1  1
 Force (eV/Angstrom)
   1         0.363629261232193        -0.572913501529840        -0.240722326030971
   1        -0.625323214191611        -0.256536745692727         0.197500971385047
   1        -0.146568800630619         0.120699225381281        -0.772324242114844
   1         0.280823880205085         0.439559533638106         0.383453771435765
   6         0.119672652434892         0.268387014523420         0.434234934133221
 Velocity (bohr/fs)
   1         0.039235439585711        -0.000991094591894         0.012900091706873
   1         0.007330997049636         0.020927434601486         0.025368854005818
   1         0.064024406189188         0.088703695540726         0.046650134098270
   1         0.006976555600224        -0.021133964308069        -0.026415397114658
   6         0.009601771536252         0.012200698516505         0.014768956747571
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7720000000E+03, Etot,Ep,Ek (eV) =   -0.2193403310E+03  -0.2196899961E+03   0.3496651172E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7720000000E+03   0.54103E+03   0.30000E+03   0.43854E+03   0.10000E+03   0.33686E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.164247914913615         0.971707083283298         0.020122990251893     1  1  1
   1         0.999500298580996         0.026840717321954         0.079580558732519     1  1  1
   1         0.077391760771975         0.105541305236276         0.933861977927495     1  1  1
   1         0.144136303039496         0.135447706756803         0.096047417414111     1  1  1
   6         0.095729196551941         0.060586861513708         0.034080082692050     1  1  1
 Force (eV/Angstrom)
   1         0.614705054066066        -0.787331500725204        -0.207520416916212
   1        -0.592721245760340        -0.243937209178794         0.274432414060654
   1         0.033523167359022         0.261639273944925        -0.482230592005492
   1        -0.098914208982640        -0.104642127328522        -0.270388564459249
   6         0.036989662667901         0.872581689158929         0.691568410311810
 Velocity (bohr/fs)
   1         0.030387199077524         0.011311218371893         0.016954083817368
   1         0.018347221424874         0.025453815667285         0.021100599245692
   1         0.065046812268528         0.085245753869175         0.057996565200016
   1         0.005331330142452        -0.024163020649103        -0.027437980222285
   6         0.009482862309236         0.011334684845540         0.013914453829164
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7730000000E+03, Etot,Ep,Ek (eV) =   -0.2193389568E+03  -0.2196661972E+03   0.3272404925E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7730000000E+03   0.50633E+03   0.30000E+03   0.43922E+03   0.10000E+03   0.33737E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.165561739706530         0.972682462364235         0.021119480560589     1  1  1
   1         0.000754866854676         0.028304423069174         0.080565811587884     1  1  1
   1         0.080817845723278         0.109927096261464         0.937161818523598     1  1  1
   1         0.144465765010996         0.134219136269605         0.094724869422110     1  1  1
   6         0.096229522309762         0.061151619607955         0.034788626753414     1  1  1
 Force (eV/Angstrom)
   1         0.699226060810799        -0.789649261055349        -0.136862222007720
   1        -0.395003554780508        -0.179460496020662         0.267782708170740
   1         0.219196569542885         0.328070564187077        -0.083311221426936
   1        -0.500076944335423        -0.660268988660536        -0.934462133109533
   6        -0.028799532115984         1.296990940556525         0.893526271004998
 Velocity (bohr/fs)
   1         0.018503757667134         0.025573730520171         0.020068745511632
   1         0.027280391256929         0.029283104559270         0.016196703170845
   1         0.062761167189635         0.079912306604530         0.063111432280152
   1         0.010748719376334        -0.017245019904548        -0.016541082728410
   6         0.009476645867889         0.009687944184362         0.012711341369231
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7740000000E+03, Etot,Ep,Ek (eV) =   -0.2193367503E+03  -0.2196349770E+03   0.2982267033E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7740000000E+03   0.46144E+03   0.30000E+03   0.43944E+03   0.10000E+03   0.33783E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166206268287457         0.974413690359916         0.022246974806192     1  1  1
   1         0.002387530851262         0.029939907640040         0.081294743973719     1  1  1
   1         0.084034116650336         0.113998859537714         0.940541404266575     1  1  1
   1         0.145273898507065         0.133622572450596         0.094296784610174     1  1  1
   6         0.096732161557316         0.061612189369829         0.035425393125978     1  1  1
 Force (eV/Angstrom)
   1         0.602031992958311        -0.569984809707654        -0.032382353776348
   1        -0.052291305756265        -0.072136062604344         0.179846764082395
   1         0.382979281879698         0.334184056243198         0.335678685673114
   1        -0.733360222035746        -0.950663835296994        -1.360251761979288
   6        -0.203425149133626         1.256641278672309         0.891495133696258
 Velocity (bohr/fs)
   1         0.006734933817329         0.037870518104044         0.021599425451839
   1         0.031325810539701         0.031558591401482         0.012148257596449
   1         0.057314974944007         0.073922750613704         0.060828973221756
   1         0.021904158298521        -0.002675438887077         0.004212743569745
   6         0.009652908151025         0.007749696092779         0.011356481297743
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7750000000E+03, Etot,Ep,Ek (eV) =   -0.2193386635E+03  -0.2196205714E+03   0.2819079469E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7750000000E+03   0.43619E+03   0.30000E+03   0.43941E+03   0.10000E+03   0.33826E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166274534404830         0.976690505391620         0.023405465303125     1  1  1
   1         0.004070247863351         0.031644440543277         0.081851527801762     1  1  1
   1         0.086883801437376         0.117750743256427         0.943599679799080     1  1  1
   1         0.146784001289093         0.133935980012089         0.095170727000411     1  1  1
   6         0.097251142111805         0.061971812120339         0.035990544972647     1  1  1
 Force (eV/Angstrom)
   1         0.335488759791022        -0.156026769645834         0.094958305550281
   1         0.335809633202485         0.043012778994454         0.049515155621197
   1         0.492426909445771         0.330494951599924         0.619755854290919
   1        -0.625252853148184        -0.765202795833407        -1.346624616794743
   6        -0.541896686281735         0.540459759493373         0.588148063410920
 Velocity (bohr/fs)
   1        -0.001744181115089         0.044436704085050         0.021033476713595
   1         0.028761617185246         0.031821987884401         0.010073865032249
   1         0.049397635848278         0.067911268004770         0.052187842611047
   1         0.034191711805351         0.012843183320901         0.028694245292417
   6         0.010218619459894         0.006385667384425         0.010233408217203
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7760000000E+03, Etot,Ep,Ek (eV) =   -0.2193398817E+03  -0.2196094667E+03   0.2695850031E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7760000000E+03   0.41712E+03   0.30000E+03   0.43919E+03   0.10000E+03   0.33868E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166021672107979         0.979116668583735         0.024473062113790     1  1  1
   1         0.005431529322551         0.033307801797369         0.082360915933405     1  1  1
   1         0.089262137280713         0.121186278612880         0.946064727663335     1  1  1
   1         0.148892593443303         0.134981836435771         0.097333652747398     1  1  1
   6         0.097813653665853         0.062288019300780         0.036508450409183     1  1  1
 Force (eV/Angstrom)
   1        -0.055864452741207         0.389936413865821         0.228929703828254
   1         0.658893084878541         0.135947133726597        -0.070134643080255
   1         0.544009716035374         0.359971360180652         0.723215715181867
   1        -0.259846107165078        -0.236585027395040        -0.976744845613381
   6        -0.887432930215597        -0.656242701424376         0.100083776985630
 Velocity (bohr/fs)
   1        -0.004273156212888         0.042321181040546         0.018104172323586
   1         0.019765337747736         0.030203440600186         0.010260351575080
   1         0.040023907062167         0.061666560143763         0.040041753839000
   1         0.042196714136287         0.021903541788851         0.049707237958934
   6         0.011303503720265         0.006473548507065         0.009711029136468
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7770000000E+03, Etot,Ep,Ek (eV) =   -0.2193388370E+03  -0.2195856389E+03   0.2468019529E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7770000000E+03   0.38187E+03   0.30000E+03   0.43861E+03   0.10000E+03   0.33906E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.165822283027732         0.981169586298679         0.025321528385462     1  1  1
   1         0.006162121122811         0.034841035033165         0.082937436647161     1  1  1
   1         0.091119749337231         0.124277250914125         0.947837516520451     1  1  1
   1         0.151249909186309         0.136254151041612         0.100431514507055     1  1  1
   6         0.098447453425702         0.062656942988760         0.037018316034881     1  1  1
 Force (eV/Angstrom)
   1        -0.436460506348473         0.901584348447465         0.341941674598599
   1         0.772757964362914         0.171157576148516        -0.106128764244457
   1         0.541936454392110         0.444265239942193         0.641008742155184
   1         0.171270063312935         0.350282310795905        -0.470336035902982
   6        -1.047119245785483        -1.874108035297100        -0.403120561362868
 Velocity (bohr/fs)
   1         0.000179523794437         0.030640423095567         0.012941103650051
   1         0.006817214995213         0.027425927543882         0.011854511154698
   1         0.030202404591452         0.054392892285957         0.027703449931108
   1         0.042997812622778         0.020875242062543         0.062794911031664
   6         0.012771860061859         0.008394125577465         0.009941038949383
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7780000000E+03, Etot,Ep,Ek (eV) =   -0.2193372847E+03  -0.2195622942E+03   0.2250095396E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7780000000E+03   0.34815E+03   0.30000E+03   0.43771E+03   0.10000E+03   0.33941E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166040672088137         0.982359511309227         0.025842689540295     1  1  1
   1         0.006153032285692         0.036210436964911         0.083615543362745     1  1  1
   1         0.092458622124159         0.126942974416911         0.948996734535431     1  1  1
   1         0.153443285953029         0.137191176909115         0.103979579920200     1  1  1
   6         0.099165369122374         0.063176415292600         0.037560564661663     1  1  1
 Force (eV/Angstrom)
   1        -0.607944143499133         1.148713269780361         0.401406749865776
   1         0.619893886020236         0.143703686631070        -0.025082273092462
   1         0.499650085166715         0.557630926400194         0.447366111118521
   1         0.516590820397630         0.791063764214505        -0.005761529632005
   6        -1.023474614245703        -2.647915561125996        -0.816650590219486
 Velocity (bohr/fs)
   1         0.009625316899326         0.012097143813871         0.006218119964216
   1        -0.005778191629776         0.024578262756680         0.013041208582695
   1         0.020782099008798         0.045331553942402         0.017859981993573
   1         0.036776668745811         0.010552692381059         0.067100827423784
   6         0.014343474238493         0.011826414510798         0.010866864950841
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7790000000E+03, Etot,Ep,Ek (eV) =   -0.2193372708E+03  -0.2195619351E+03   0.2246643220E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7790000000E+03   0.34762E+03   0.30000E+03   0.43681E+03   0.10000E+03   0.33976E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166840982697452         0.982449892862779         0.025979625861116     1  1  1
   1         0.005550583656939         0.037442286338904         0.084317658723472     1  1  1
   1         0.093319231974299         0.129074935968241         0.949727735611246     1  1  1
   1         0.155142184183238         0.137370999905466         0.107533160245008     1  1  1
   6         0.099965501363471         0.063908596797370         0.038168415491564     1  1  1
 Force (eV/Angstrom)
   1        -0.449145254815583         0.990801773932971         0.388486751037684
   1         0.271154022854316         0.082653036088297         0.140970939390964
   1         0.431600417900482         0.654163206761532         0.233394579847475
   1         0.717389602863951         1.019373143468034         0.337063951562958
   6        -0.964218513443218        -2.747989417098842        -1.098906042499781
 Velocity (bohr/fs)
   1         0.019185833267488        -0.007253034731066        -0.000925826192592
   1        -0.013836997376190         0.022531049762158         0.011993089575166
   1         0.012359693399937         0.034371858704321         0.011703053602126
   1         0.025616316505601        -0.005821241287199         0.064104465684907
   6         0.015852165420561         0.015921993524744         0.012320803368335
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7800000000E+03, Etot,Ep,Ek (eV) =   -0.2193383823E+03  -0.2195851939E+03   0.2468116102E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7800000000E+03   0.38188E+03   0.30000E+03   0.43626E+03   0.10000E+03   0.34014E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.168071213234711         0.981591883171651         0.025744704315863     1  1  1
   1         0.004688587550576         0.038595020578232         0.084884837300485     1  1  1
   1         0.093766715739782         0.130580735279850         0.950235332387730     1  1  1
   1         0.156154400136244         0.136575083263716         0.110764104388726     1  1  1
   6         0.100843090058440         0.064861526516946         0.038864542333597     1  1  1
 Force (eV/Angstrom)
   1        -0.037529717532626         0.509690539862111         0.312279088395938
   1        -0.134497146329619         0.022878130428856         0.323292403210695
   1         0.346530453605900         0.694382702212988         0.059148166604688
   1         0.765733659476666         1.036551250302132         0.530238080255300
   6        -0.933249585229898        -2.264674890430994        -1.227587132915158
 Velocity (bohr/fs)
   1         0.023587413726556        -0.020823770895112        -0.007263684928887
   1        -0.015072948003373         0.021576605940806         0.007794204132594
   1         0.005322130687200         0.022175354551954         0.009057241696055
   1         0.012202669326644        -0.024415410190680         0.056260422139907
   6         0.017292374348613         0.019726686680891         0.014086649257722
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7810000000E+03, Etot,Ep,Ek (eV) =   -0.2193390284E+03  -0.2196168890E+03   0.2778605425E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7810000000E+03   0.42993E+03   0.30000E+03   0.43620E+03   0.10000E+03   0.34057E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.169337367057999         0.980245999863197         0.025210870555146     1  1  1
   1         0.003955331540739         0.039725855968401         0.085142561763928     1  1  1
   1         0.093882502028674         0.131421874421725         0.950686312790663     1  1  1
   1         0.156433659086638         0.134786984173052         0.113487506896831     1  1  1
   6         0.101795647448203         0.065996379404081         0.039659282243942     1  1  1
 Force (eV/Angstrom)
   1         0.423383897697206        -0.063318843225664         0.204631970545428
   1        -0.465519744827104        -0.007075059128390         0.459091578677296
   1         0.250163194156665         0.653765946386403        -0.043748054085600
   1         0.661962424887185         0.855352367887403         0.554025881142951
   6        -0.864694795268498        -1.434623307287868        -1.179650448252128
 Velocity (bohr/fs)
   1         0.020097675572840        -0.024860840909040        -0.011938726271437
   1        -0.009646281802555         0.021433679976288         0.000718175485487
   1        -0.000074479472079         0.009982443297525         0.008917960166938
   1        -0.000709683975813        -0.041526144190588         0.046454133885685
   6         0.018657043167416         0.022534513750872         0.015913781454970
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7820000000E+03, Etot,Ep,Ek (eV) =   -0.2193394496E+03  -0.2196458613E+03   0.3064116302E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7820000000E+03   0.47410E+03   0.30000E+03   0.43658E+03   0.10000E+03   0.34105E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170198259614828         0.978960725082219         0.024481163942409     1  1  1
   1         0.003667669051054         0.040863463575081         0.084960845720522     1  1  1
   1         0.093758833171925         0.131637231579821         0.951179168644931     1  1  1
   1         0.156079290418889         0.132180145433184         0.115680598187469     1  1  1
   6         0.102817666470977         0.067246476743044         0.040548784429908     1  1  1
 Force (eV/Angstrom)
   1         0.771246427791403        -0.535571095032975         0.095253024439341
   1        -0.646302522778411         0.002438406945872         0.514437081645782
   1         0.146429810884599         0.529747140639450        -0.074071012615198
   1         0.407435785698131         0.490682499099739         0.385653144878612
   6        -0.677026233078870        -0.480661024495646        -0.928737652163021
 Velocity (bohr/fs)
   1         0.009293213056288        -0.019444367083290        -0.014650942861338
   1         0.000409248983087         0.021475614735217        -0.008086601770563
   1        -0.003661341588226        -0.000721472812583         0.009983538080661
   1        -0.010381523569213        -0.053699938004492         0.037955499121757
   6         0.019827234324329         0.023988245487559         0.017514082070374
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7830000000E+03, Etot,Ep,Ek (eV) =   -0.2193397712E+03  -0.2196647838E+03   0.3250126180E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7830000000E+03   0.50288E+03   0.30000E+03   0.43724E+03   0.10000E+03   0.34155E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170320918370657         0.978188096675921         0.023660281539736     1  1  1
   1         0.003998644587807         0.041998737149002         0.084286712690179     1  1  1
   1         0.093495002322881         0.131345517027618         0.951742924957491     1  1  1
   1         0.155334925949666         0.129103627491778         0.117504543927798     1  1  1
   6         0.103894071559213         0.068535185971276         0.041512892863431     1  1  1
 Force (eV/Angstrom)
   1         0.937130302975694        -0.813620666422261         0.003431237294888
   1        -0.648213175303747         0.050499114925011         0.480082024799536
   1         0.038854472536146         0.335605959581075        -0.048456874510488
   1         0.024119060572983        -0.015710711190735         0.025192262576873
   6        -0.355257992793664         0.449102169625169        -0.468458608629115
 Velocity (bohr/fs)
   1        -0.006157669076789        -0.007242021718985        -0.015543461981381
   1         0.012117093693371         0.020996837779225        -0.017081220589727
   1        -0.005337087676713        -0.008547889851754         0.011091703456540
   1        -0.014284587187212        -0.057995672650926         0.034239735583664
   6         0.020610754721551         0.024012199168032         0.018574576594862
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7840000000E+03, Etot,Ep,Ek (eV) =   -0.2193393050E+03  -0.2196689396E+03   0.3296345324E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7840000000E+03   0.51003E+03   0.30000E+03   0.43797E+03   0.10000E+03   0.34206E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.169546559985571         0.978194262511647         0.022836114771316     1  1  1
   1         0.004950087019471         0.043085673184861         0.083153047187219     1  1  1
   1         0.093193980137952         0.130732561878048         0.952353063984273     1  1  1
   1         0.154567474818228         0.126042147776315         0.119304375741518     1  1  1
   6         0.104999014809647         0.069787818458602         0.042514632956277     1  1  1
 Force (eV/Angstrom)
   1         0.907366470134099        -0.864374662988304        -0.057325560212238
   1        -0.471394871560915         0.129740117563294         0.360870017122352
   1        -0.069004584879754         0.092591894494789         0.009008018133131
   1        -0.405472584293004        -0.556144138162574        -0.439940561103779
   6         0.032808013321574         1.201243184988089         0.124210090729988
 Velocity (bohr/fs)
   1        -0.022839646607215         0.007934085276417        -0.015056031535835
   1         0.022243040538587         0.019366720085171        -0.024686949844463
   1        -0.005064404360598        -0.012420592197677         0.011448486371686
   1        -0.010835553821260        -0.052823709280400         0.037990797606474
   6         0.020855499463036         0.022759560393370         0.018835866779025
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7850000000E+03, Etot,Ep,Ek (eV) =   -0.2193384923E+03  -0.2196647958E+03   0.3263034763E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7850000000E+03   0.50488E+03   0.30000E+03   0.43864E+03   0.10000E+03   0.34256E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.167903674273798         0.979027804099080         0.022066819785358     1  1  1
   1         0.006352746617613         0.044048422531901         0.081673958438450     1  1  1
   1         0.092959008848231         0.130030978160810         0.952954580574404     1  1  1
   1         0.154188140320226         0.123513006864929         0.121525316789503     1  1  1
   6         0.106101322565809         0.070943954108283         0.043506395151966     1  1  1
 Force (eV/Angstrom)
   1         0.696983108071916        -0.688182175884001        -0.077077243474357
   1        -0.156805729341737         0.222451693194934         0.180240987662449
   1        -0.173620052985421        -0.163407231433868         0.061529194421771
   1        -0.715056580036139        -0.935626799259372        -0.777799458001745
   6         0.343144289797736         1.564235416023351         0.612246546783506
 Velocity (bohr/fs)
   1        -0.037349687505503         0.021975702848407        -0.013840467169547
   1         0.027924605538665         0.016181430764462        -0.029580860072383
   1        -0.002870061265939        -0.011780124902289         0.010810534485809
   1        -0.000701276215553        -0.039331850893107         0.049004268561140
   6         0.020570145593923         0.020660517477024         0.018276884298523
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7860000000E+03, Etot,Ep,Ek (eV) =   -0.2193391081E+03  -0.2196631685E+03   0.3240604413E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7860000000E+03   0.50141E+03   0.30000E+03   0.43926E+03   0.10000E+03   0.34306E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.165593639294860         0.980520070738813         0.021371302809086     1  1  1
   1         0.007905499993073         0.044798242064179         0.080022343782755     1  1  1
   1         0.092890225934919         0.129485807150621         0.953497201681283     1  1  1
   1         0.154493254939897         0.121879443947094         0.124490764171139     1  1  1
   6         0.107176065263341         0.071974433460500         0.044448975086843     1  1  1
 Force (eV/Angstrom)
   1         0.325682074090228        -0.291223709201475        -0.045130222004218
   1         0.219218364315182         0.301714341369253        -0.028527910228928
   1        -0.268714739165698        -0.395634153005476         0.083280049760938
   1        -0.754400954833063        -1.003422807267682        -0.731542377276335
   6         0.473309545504456         1.386375075044648         0.725892425740987
 Velocity (bohr/fs)
   1        -0.046598864754653         0.030833634836337        -0.012735199747622
   1         0.027360133868440         0.011440774050778        -0.030952981827061
   1         0.001130498220620        -0.006724048930915         0.009500852304267
   1         0.012588775540555        -0.021794719661411         0.062655041470539
   6         0.019950443948469         0.018420956466533         0.017261215209514
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7870000000E+03, Etot,Ep,Ek (eV) =   -0.2193403443E+03  -0.2196560718E+03   0.3157274859E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7870000000E+03   0.48852E+03   0.30000E+03   0.43976E+03   0.10000E+03   0.34355E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162971862819547         0.982291095474582         0.020718984289403     1  1  1
   1         0.009248418482424         0.045259261911921         0.078398035921417     1  1  1
   1         0.093078655627242         0.129319335469276         0.953960107478676     1  1  1
   1         0.155520478945487         0.121206353073377         0.128156440805461     1  1  1
   6         0.108212786621864         0.072893544180450         0.045333243495435     1  1  1
 Force (eV/Angstrom)
   1        -0.142977278333017         0.255773358263853         0.032871144148754
   1         0.533889279244511         0.332215914200113        -0.217515046696337
   1        -0.351333662020132        -0.571106397154267         0.047856688031897
   1        -0.524329445233109        -0.775178484870436        -0.269113647962088
   6         0.482488268845900         0.753785791963316         0.410872413958609
 Velocity (bohr/fs)
   1        -0.048251281469042         0.031154254512343        -0.012624326329836
   1         0.020548885960062         0.005707388970664        -0.028727722808566
   1         0.006738333185231         0.002019335373480         0.008314826855393
   1         0.024153855031268        -0.005708713318873         0.071705163743493
   6         0.019224977972729         0.016796539808205         0.016398392339198
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7880000000E+03, Etot,Ep,Ek (eV) =   -0.2193394698E+03  -0.2196284682E+03   0.2889984118E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7880000000E+03   0.44716E+03   0.30000E+03   0.43983E+03   0.10000E+03   0.34400E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160486943587051         0.983817295039482         0.020035201650324     1  1  1
   1         0.010080300424017         0.045402286099320         0.076981932537807     1  1  1
   1         0.093603380406825         0.129699524402690         0.954377205057792     1  1  1
   1         0.157049588866372         0.121275259748975         0.132079711879223     1  1  1
   6         0.109210749307101         0.073752102677423         0.046184506190349     1  1  1
 Force (eV/Angstrom)
   1        -0.590175279365528         0.785611545397921         0.122540762723575
   1         0.666957710284217         0.285239343143178        -0.344725354107475
   1        -0.416602199881405        -0.668894452947084        -0.046787981991903
   1        -0.176349542355369        -0.416883164580617         0.373865599422861
   6         0.517910672233803         0.010658572822610        -0.100521935970818
 Velocity (bohr/fs)
   1        -0.041620511129833         0.021735772562861        -0.014029900997248
   1         0.009688198758628         0.000123006889215        -0.023642714328397
   1         0.013683690303667         0.013234137492231         0.008305161275921
   1         0.030490928263055         0.005072517605970         0.070757767290426
   6         0.018465659021563         0.016216314190745         0.016162831314728
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7890000000E+03, Etot,Ep,Ek (eV) =   -0.2193378129E+03  -0.2195921785E+03   0.2543656285E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7890000000E+03   0.39357E+03   0.30000E+03   0.43937E+03   0.10000E+03   0.34439E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158566937622278         0.984591510573896         0.019234123514263     1  1  1
   1         0.010273773281526         0.045272280400426         0.075895798797224     1  1  1
   1         0.094526875040556         0.130719976262029         0.954839087894307     1  1  1
   1         0.158747499819283         0.121743205216938         0.135645120391058     1  1  1
   6         0.110167107808707         0.074609804962611         0.047043843893767     1  1  1
 Force (eV/Angstrom)
   1        -0.859358088606707         1.039388271268020         0.151663161992173
   1         0.556979753442787         0.154111643478500        -0.389321968007716
   1        -0.462068593350977        -0.680557258136299        -0.191954594063483
   1         0.140884720909494        -0.081464407463340         0.942295057241810
   6         0.630077728642032        -0.439753004383003        -0.504401114551497
 Velocity (bohr/fs)
   1        -0.028510657305938         0.005230129192543        -0.016509853132458
   1        -0.001381323056862        -0.003850566496027        -0.017003851570644
   1         0.021630555076237         0.025438833890118         0.010464394269643
   1         0.030811678813073         0.009579667263469         0.058854161482598
   6         0.017594317287071         0.016542003793507         0.016621977678641
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7900000000E+03, Etot,Ep,Ek (eV) =   -0.2193374246E+03  -0.2195726097E+03   0.2351850995E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7900000000E+03   0.36389E+03   0.30000E+03   0.43861E+03   0.10000E+03   0.34476E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157469505565546         0.984370828074993         0.018287874044483     1  1  1
   1         0.009934107487564         0.044994759691746         0.075182322388847     1  1  1
   1         0.095892659766922         0.132391854634824         0.955484708851984     1  1  1
   1         0.160310556516444         0.122289128069301         0.138308568081159     1  1  1
   6         0.111072851656224         0.075502832962691         0.047943700547109     1  1  1
 Force (eV/Angstrom)
   1        -0.856789031700949         0.840437375871696         0.063717442210452
   1         0.264723438319965        -0.029774940348425        -0.369289407045791
   1        -0.483298586417266        -0.616565847570962        -0.354214501987342
   1         0.338768257083727         0.149834555953514         1.263362775101001
   6         0.750878687757841        -0.356581354365086        -0.607336113538052
 Velocity (bohr/fs)
   1        -0.012989498300813        -0.011771369353769        -0.018457796036007
   1        -0.008812962071635        -0.004975091145818        -0.010142826874118
   1         0.030180634578034         0.037170260487912         0.015404050831238
   1         0.026473606598507         0.008961314714691         0.038905775052560
   6         0.016546149066725         0.017146434431358         0.017465804187588
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7910000000E+03, Etot,Ep,Ek (eV) =   -0.2193384594E+03  -0.2195752926E+03   0.2368331796E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7910000000E+03   0.36644E+03   0.30000E+03   0.43789E+03   0.10000E+03   0.34512E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157192188326512         0.983345682493818         0.017280634509973     1  1  1
   1         0.009341049544164         0.044745739429352         0.074822328230512     1  1  1
   1         0.097721055845007         0.134653907215003         0.956469382424686     1  1  1
   1         0.161549345678518         0.122691629921869         0.139762730295312     1  1  1
   6         0.111918276810799         0.076424505431676         0.048892345002186     1  1  1
 Force (eV/Angstrom)
   1        -0.670993891028668         0.304553028745725        -0.125995993737477
   1        -0.103174499404286        -0.226074259587534        -0.313357883518873
   1        -0.473906898986738        -0.495856304837116        -0.495474476826186
   1         0.403316268652309         0.257802337350817         1.320150688055801
   6         0.851665397703758         0.160938951721237        -0.386056938819079
 Velocity (bohr/fs)
   1         0.000828059289909        -0.022126879041204        -0.017894537041821
   1        -0.010274041217093        -0.002661142611599        -0.003968835719227
   1         0.038837781954111         0.047231216745121         0.023088798594999
   1         0.019762053851719         0.005274569585173         0.015539990861313
   6         0.015329792227265         0.017294930174285         0.018219805556080
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7920000000E+03, Etot,Ep,Ek (eV) =   -0.2193390295E+03  -0.2195874345E+03   0.2484049805E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7920000000E+03   0.38435E+03   0.30000E+03   0.43736E+03   0.10000E+03   0.34551E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.157557143586607         0.982029020048622         0.016393997804879     1  1  1
   1         0.008846749792850         0.044713116486866         0.074762278905745     1  1  1
   1         0.100003073591539         0.137390591341571         0.957928322059629     1  1  1
   1         0.162402082223317         0.122847364473414         0.139953249884724     1  1  1
   6         0.112695286994419         0.077333249544363         0.049872001723732     1  1  1
 Force (eV/Angstrom)
   1        -0.417685012075682        -0.327149449777954        -0.336045888818034
   1        -0.416388032094206        -0.389948761079675        -0.253270318834768
   1        -0.432805189342256        -0.351101771439052        -0.576592625307625
   1         0.326515152691769         0.241012928428808         1.092050357381449
   6         0.945674850012765         0.832025989027582         0.069733209840112
 Velocity (bohr/fs)
   1         0.010674277111595        -0.021922512737385        -0.013715742903888
   1        -0.005575019455458         0.002910286050577         0.001155856867702
   1         0.047038257500928         0.054891265710038         0.032784776148135
   1         0.013161320497584         0.000763190017108        -0.006276411436323
   6         0.013965581954999         0.016541253749417         0.018459900374511
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7930000000E+03, Etot,Ep,Ek (eV) =   -0.2193390692E+03  -0.2195999078E+03   0.2608386642E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7930000000E+03   0.40359E+03   0.30000E+03   0.43702E+03   0.10000E+03   0.34591E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.158321905164079         0.981025503665568         0.015829022795544     1  1  1
   1         0.008751014895190         0.045053750840251         0.074944658853149     1  1  1
   1         0.102699370624830         0.140463348590720         0.959939173703588     1  1  1
   1         0.162942279852447         0.122772402474762         0.139098463515934     1  1  1
   6         0.113396330351665         0.078175156335696         0.050846056720072     1  1  1
 Force (eV/Angstrom)
   1        -0.199270076910995        -0.839381743856141        -0.495619339942994
   1        -0.602994794081181        -0.498234440347772        -0.205478472302878
   1        -0.360001499051741        -0.205004164243637        -0.579187177816588
   1         0.116697110772282         0.111072205708498         0.605369801151528
   6         1.047532470894034         1.435704007492593         0.667257281897545
 Velocity (bohr/fs)
   1         0.016254135575866        -0.011372184081653        -0.006194005343113
   1         0.003644471545597         0.010943182841247         0.005304867664271
   1         0.054208551076157         0.059920792927889         0.043237867195474
   1         0.009152824994579        -0.002421134500074        -0.021628200258702
   6         0.012452705411232         0.014820010061746         0.017900512690032
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7940000000E+03, Etot,Ep,Ek (eV) =   -0.2193387539E+03  -0.2196108991E+03   0.2721451857E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7940000000E+03   0.42108E+03   0.30000E+03   0.43686E+03   0.10000E+03   0.34633E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.159277407211785         0.980825439918311         0.015738452510810     1  1  1
   1         0.009232464050223         0.045871293081222         0.075323721920456     1  1  1
   1         0.105740259562128         0.143732334954114         0.962504420851193     1  1  1
   1         0.163370775503394         0.122591122633133         0.137664219747782     1  1  1
   6         0.114013224577381         0.078901731861678         0.051766510398707     1  1  1
 Force (eV/Angstrom)
   1        -0.062447915336370        -1.119115565633086        -0.562811968748511
   1        -0.612924169302898        -0.535702477531997        -0.181047969797945
   1        -0.257766088904274        -0.081120979222459        -0.490190142614368
   1        -0.190866210631992        -0.098284437474660        -0.063919912528856
   6         1.125018326061513         1.840816991438750         1.289235841283918
 Velocity (bohr/fs)
   1         0.018621162577284         0.006340835852351         0.003378647516193
   1         0.014641472528035         0.020294303799224         0.008800685882033
   1         0.059795757934716         0.062508562819264         0.052909517854368
   1         0.009823624355874        -0.002536789493594        -0.026525175416119
   6         0.010803704273027         0.012333077712839         0.016415502815216
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7950000000E+03, Etot,Ep,Ek (eV) =   -0.2193382702E+03  -0.2196247910E+03   0.2865207865E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7950000000E+03   0.44332E+03   0.30000E+03   0.43692E+03   0.10000E+03   0.34678E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160292684138495         0.981696588831501         0.016186603449236     1  1  1
   1         0.010300601613688         0.047201607455643         0.075876083334557     1  1  1
   1         0.109027881103589         0.147078969973857         0.965538875918802     1  1  1
   1         0.163981967479509         0.122503920237106         0.136291159848087     1  1  1
   6         0.114539745170085         0.079480433068307         0.052583398718373     1  1  1
 Force (eV/Angstrom)
   1        -0.015861248856350        -1.143467137437236        -0.527983874838105
   1        -0.440296694720129        -0.502532782794675        -0.182528220423443
   1        -0.137571945685239         0.010925831296463        -0.330901879082422
   1        -0.491260944345710        -0.296844111283281        -0.719334556855552
   6         1.084029549279776         1.939032538019918         1.754071005123825
 Velocity (bohr/fs)
   1         0.019329405463113         0.026804061575275         0.013244011347823
   1         0.024167001140691         0.029684299778922         0.012088937682900
   1         0.063371269860836         0.063143421007968         0.060335629331519
   1         0.015992911306182         0.001036827803062        -0.019441273915523
   6         0.009127001262955         0.009464110881289         0.014105583774120
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7960000000E+03, Etot,Ep,Ek (eV) =   -0.2193384955E+03  -0.2196490633E+03   0.3105677172E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7960000000E+03   0.48053E+03   0.30000E+03   0.43736E+03   0.10000E+03   0.34726E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.161323143385161         0.983662259626117         0.017140138307435     1  1  1
   1         0.011790189301001         0.049012944072763         0.076603159985056     1  1  1
   1         0.112447185926442         0.150415146834345         0.968890068857927     1  1  1
   1         0.165063392342493         0.122700855762087         0.135606643927284     1  1  1
   6         0.114979184791403         0.079903370221205         0.053259381094000     1  1  1
 Force (eV/Angstrom)
   1        -0.065517818145128        -0.903315512957070        -0.388438748882066
   1        -0.104415561437211        -0.406703162742903        -0.209953861482239
   1        -0.010843198977611         0.071875399212860        -0.133553779212447
   1        -0.624327941233415        -0.356677461045773        -1.090615196224490
   6         0.802481550746944         1.600590062820627         1.817198561945348
 Velocity (bohr/fs)
   1         0.020065413130330         0.045315550823357         0.021532310812559
   1         0.029093481766864         0.037907601567486         0.015638619833011
   1         0.064713564488041         0.062394551025116         0.064536254113579
   1         0.026082508096881         0.006947400455819        -0.003071746165591
   6         0.007695108873815         0.006777480167851         0.011394932502266
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7970000000E+03, Etot,Ep,Ek (eV) =   -0.2193402800E+03  -0.2196779572E+03   0.3376772264E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7970000000E+03   0.52248E+03   0.30000E+03   0.43821E+03   0.10000E+03   0.34778E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162416316008745         0.986492580188437         0.018465485084250     1  1  1
   1         0.013379723119701         0.051213575227778         0.077531203578949     1  1  1
   1         0.115876869813248         0.153682524868353         0.972369098906585     1  1  1
   1         0.166742421255906         0.123239201436030         0.135966060234528     1  1  1
   6         0.115354160420015         0.080197730678426         0.053789386437837     1  1  1
 Force (eV/Angstrom)
   1        -0.212292972238513        -0.413522471300520        -0.152570328275943
   1         0.323333674052026        -0.270669873778340        -0.252680445053971
   1         0.111924943847515         0.118912524302610         0.059597404771138
   1        -0.492836312351860        -0.209635623661587        -1.030002956236694
   6         0.268920467858542         0.781956934127299         1.374634447473213
 Velocity (bohr/fs)
   1         0.022577986440543         0.057225282509989         0.026425299187752
   1         0.027113544968446         0.044033891371676         0.019822771965427
   1         0.063799362077259         0.060669028975113         0.065205129545972
   1         0.036186352813662         0.012069243059179         0.016107525322279
   6         0.006881897440217         0.004969088522739         0.008972279704978
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7980000000E+03, Etot,Ep,Ek (eV) =   -0.2193411831E+03  -0.2196865607E+03   0.3453776139E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7980000000E+03   0.53439E+03   0.30000E+03   0.43917E+03   0.10000E+03   0.34831E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.163712694562591         0.989718722701804         0.019936871530494     1  1  1
   1         0.014659763320557         0.053673290434965         0.078701111820338     1  1  1
   1         0.119199419619756         0.156836080339767         0.975791082572830     1  1  1
   1         0.168893190991744         0.123978209437478         0.137311390991452     1  1  1
   6         0.115707533449710         0.080429275902012         0.054208966283526     1  1  1
 Force (eV/Angstrom)
   1        -0.427053624054810         0.239101685289784         0.139970563294261
   1         0.690059043576489        -0.134938116903128        -0.281195616058212
   1         0.214634875036818         0.165091509332671         0.201691449967255
   1        -0.153846853566966         0.082254806399636        -0.639906631183916
   6        -0.329913837697347        -0.347538292023489         0.578435755826921
 Velocity (bohr/fs)
   1         0.028360357930159         0.058802777074084         0.026539253844316
   1         0.017948229641559         0.047702286722296         0.024651247994957
   1         0.060845893336956         0.058100442802058         0.062841983745317
   1         0.042035077625999         0.013221299252690         0.031210503338460
   6         0.006928192392873         0.004639357758197         0.007489867881628
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.7990000000E+03, Etot,Ep,Ek (eV) =   -0.2193394148E+03  -0.2196640054E+03   0.3245905917E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.7990000000E+03   0.50223E+03   0.30000E+03   0.43980E+03   0.10000E+03   0.34882E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.165417847029362         0.992715998098779         0.021274278748769     1  1  1
   1         0.015279281939338         0.056262167833835         0.080140179309650     1  1  1
   1         0.122316521836602         0.159831610920490         0.979020008040848     1  1  1
   1         0.171191222281591         0.124638483488024         0.139269237654579     1  1  1
   6         0.116087408725104         0.080688739157983         0.054582079916615     1  1  1
 Force (eV/Angstrom)
   1        -0.612828920995270         0.844906495243897         0.404950308930685
   1         0.820020955093488        -0.038395939679796        -0.253247574575463
   1         0.301939927636762         0.230922677212860         0.284854045329279
   1         0.233461075196428         0.383629963221496        -0.164075205221502
   6        -0.748285951112707        -1.418954615970511        -0.272246999940333
 Velocity (bohr/fs)
   1         0.037765252264325         0.048998802150358         0.021610886454987
   1         0.004290780642889         0.049269952699991         0.029484853251099
   1         0.056173893159664         0.054518815629816         0.058441574301183
   1         0.041315031553983         0.009007749317612         0.038481867065041
   6         0.007746563443829         0.005980154401478         0.007257465671437
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196334366E+03   0.2941473169E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8000000000E+03   0.45513E+03   0.30000E+03   0.43996E+03   0.10000E+03   0.34927E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.167709596733288         0.994904532591424         0.022224069253365     1  1  1
   1         0.015113879986997         0.058887797662889         0.081821654300424     1  1  1
   1         0.125144608438697         0.162606103296570         0.981976272428002     1  1  1
   1         0.173265785623040         0.124931548569140         0.141384136406423     1  1  1
   6         0.116527394416807         0.081062188187122         0.054977063371635     1  1  1
 Force (eV/Angstrom)
   1        -0.615937643848835         1.127190864701974         0.536465745538635
   1         0.635518567912152         0.012555125432397        -0.142405574094644
   1         0.368778235577759         0.303644854743152         0.322645004524760
   1         0.538322411064458         0.594489118440607         0.212183167246991
   6        -0.934078841532228        -2.035390606250989        -0.924715804261331
 Velocity (bohr/fs)
   1         0.048756395170016         0.031084964312653         0.013063838346746
   1        -0.008851236260051         0.049380046480028         0.032980653084083
   1         0.049982667288953         0.049560019841938         0.052815023670659
   1         0.034249138289352         0.000161052253322         0.037951763099707
   6         0.009000972923497         0.008580578036526         0.008145588528011
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8010000000E+03, Etot,Ep,Ek (eV) =   -0.2193399379E+03  -0.2196175775E+03   0.2776396811E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8010000000E+03   0.42958E+03   0.30000E+03   0.43985E+03   0.10000E+03   0.34970E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170584460499854         0.996010006911110         0.022658626441893     1  1  1
   1         0.014341334900140         0.061494868332458         0.083635070305911     1  1  1
   1         0.127613080805036         0.165083382820777         0.984616705905603     1  1  1
   1         0.174820532008478         0.124655549859288         0.143290906807438     1  1  1
   6         0.117041223046116         0.081598005109937         0.055445250937917     1  1  1
 Force (eV/Angstrom)
   1        -0.339736189698346         0.945553692851369         0.482681227721310
   1         0.215713059784624         0.039975026359718         0.036157650035774
   1         0.414114547935966         0.366176949213078         0.336367047490100
   1         0.709004681203310         0.683848264024574         0.422203133613680
   6        -1.006558074775840        -2.035664238805523        -1.272190074722925
 Velocity (bohr/fs)
   1         0.057399689997131         0.012338670667953         0.003846480444048
   1        -0.016549936031959         0.048904953856045         0.033941579396150
   1         0.042902036943751         0.043502024812676         0.046854794081611
   1         0.022968076251374        -0.011400472711904         0.032214253459761
   6         0.010473947681243         0.011670574405128         0.009813075566773
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8020000000E+03, Etot,Ep,Ek (eV) =   -0.2193409362E+03  -0.2196099759E+03   0.2690396950E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8020000000E+03   0.41628E+03   0.30000E+03   0.43962E+03   0.10000E+03   0.35012E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.173784518302489         0.996210401256913         0.022631163211820     1  1  1
   1         0.013362310189765         0.064063675076787         0.085413876362542     1  1  1
   1         0.129685164487088         0.167210159326344         0.986935170275727     1  1  1
   1         0.175696622128071         0.123724974499139         0.144793546164353     1  1  1
   6         0.117635909300539         0.082297348589246         0.056015634562939     1  1  1
 Force (eV/Angstrom)
   1         0.140009555306325         0.443734441183025         0.300015611459522
   1        -0.261347435946127         0.074453347897202         0.236142155581371
   1         0.434121016200360         0.400290986974988         0.344363217734847
   1         0.734626174225371         0.656608888490426         0.454527532917935
   6        -1.054079454235568        -1.577727329534362        -1.328935994791982
 Velocity (bohr/fs)
   1         0.059206055438226        -0.000226313870445        -0.003232377743563
   1        -0.016137210106471         0.047870042005818         0.031478848474054
   1         0.035230434137109         0.036569943891914         0.040698140866318
   1         0.009911605866832        -0.023523820621618         0.024284935559867
   6         0.012038004841854         0.014413196956152         0.011787372257676
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8030000000E+03, Etot,Ep,Ek (eV) =   -0.2193406309E+03  -0.2195968362E+03   0.2562052605E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8030000000E+03   0.39642E+03   0.30000E+03   0.43918E+03   0.10000E+03   0.35051E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.176850559554169         0.995986054882570         0.022316526314258     1  1  1
   1         0.012633446133713         0.066561215393117         0.086966648152032     1  1  1
   1         0.131341709378509         0.168953779001394         0.988924011638221     1  1  1
   1         0.175869531197652         0.122165895903118         0.145861113699612     1  1  1
   6         0.118315270610965         0.083123432182356         0.056692772692406     1  1  1
 Force (eV/Angstrom)
   1         0.641911011034764        -0.107927164969411         0.091890960228214
   1        -0.637589133167623         0.129579725930903         0.408881933169057
   1         0.427604451680774         0.398535096354432         0.351779345850680
   1         0.621443429984043         0.528365733920375         0.317517587447154
   6        -1.057278568941183        -0.953215894432217        -1.163244041495665
 Velocity (bohr/fs)
   1         0.052134218008937        -0.003263418363127        -0.006776854870459
   1        -0.008007057825450         0.046024728312302         0.025645128669287
   1         0.027436826090643         0.029345209770882         0.034402095910854
   1        -0.002352944007645        -0.034240955134059         0.017302413531004
   6         0.013640559676593         0.016334223733939         0.013678977150049
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8040000000E+03, Etot,Ep,Ek (eV) =   -0.2193398164E+03  -0.2195806186E+03   0.2408022704E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8040000000E+03   0.37259E+03   0.30000E+03   0.43852E+03   0.10000E+03   0.35089E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.179302166315776         0.995865015931583         0.021913931780327     1  1  1
   1         0.012514879684616         0.068934722546817         0.088128039893839     1  1  1
   1         0.132588953107145         0.170315922576961         0.990576131306789     1  1  1
   1         0.175447597258706         0.120101067873435         0.146624754750392     1  1  1
   6         0.119079563964867         0.084026088380043         0.057463355157555     1  1  1
 Force (eV/Angstrom)
   1         1.026191248649263        -0.517215679317852        -0.067375609615269
   1        -0.823529701638157         0.207261244662318         0.524891778769250
   1         0.390921688751285         0.355169027037301         0.353717315134011
   1         0.384295764112874         0.320728984847203         0.026200430497810
   6        -0.979501066968496        -0.371469456462186        -0.830712238562072
 Velocity (bohr/fs)
   1         0.037047585806493         0.002390491708032        -0.006998576336193
   1         0.005207577150797         0.042978274892224         0.017199902682367
   1         0.020033920928747         0.022528567186134         0.028021450730058
   1        -0.011449039420762        -0.041920328297615         0.014193762794525
   6         0.015186508311072         0.017339681306876         0.015192422165906
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8050000000E+03, Etot,Ep,Ek (eV) =   -0.2193391915E+03  -0.2195731509E+03   0.2339593521E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8050000000E+03   0.36200E+03   0.30000E+03   0.43775E+03   0.10000E+03   0.35125E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.180771507177996         0.996239053629408         0.021575828893409     1  1  1
   1         0.013184592363914         0.071109840118492         0.088787007457082     1  1  1
   1         0.133462008257681         0.171338099870184         0.991889674265473     1  1  1
   1         0.174657817048546         0.117729239423338         0.147363316860516     1  1  1
   6         0.119922541432539         0.084958585019931         0.058300669409421     1  1  1
 Force (eV/Angstrom)
   1         1.226979644128693        -0.711026399999996        -0.147718146863822
   1        -0.788064043153153         0.297446044821320         0.569148311557275
   1         0.328208625100124         0.279959151445748         0.341904994755357
   1         0.067386788341275         0.069975657476010        -0.362101963217610
   6        -0.832377777290828         0.058967649098665        -0.395386104190527
 Velocity (bohr/fs)
   1         0.016669482275219         0.013498945280743        -0.005053227737687
   1         0.019783135661240         0.038413606747854         0.007305197269876
   1         0.013529970413891         0.016784347864714         0.021730111047380
   1        -0.015534141818757        -0.045453934948106         0.017231719760869
   6         0.016561753612890         0.017576875225083         0.016123050607636
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8060000000E+03, Etot,Ep,Ek (eV) =   -0.2193393255E+03  -0.2195834815E+03   0.2441559635E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8060000000E+03   0.37778E+03   0.30000E+03   0.43715E+03   0.10000E+03   0.35163E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.181066388342518         0.997293682773713         0.021379121188505     1  1  1
   1         0.014608636594120         0.073000243600937         0.088901188676773     1  1  1
   1         0.134020903507959         0.172092301454153         0.992875947217109     1  1  1
   1         0.173803534491145         0.115290430571472         0.148448481430013     1  1  1
   6         0.120832384481001         0.085886344740824         0.059169745347163     1  1  1
 Force (eV/Angstrom)
   1         1.232563624871326        -0.677570735150753        -0.141395285336495
   1        -0.539087431615699         0.389583331406844         0.540567618522003
   1         0.240370917057647         0.180635765392854         0.302331385454736
   1        -0.242762198706765        -0.165940772892997        -0.724722092361180
   6        -0.686846775267613         0.269344101036708         0.024709903185696
 Velocity (bohr/fs)
   1        -0.005575092042682         0.026057680294599        -0.002438431198044
   1         0.031786144505890         0.032199983181759        -0.002731283400962
   1         0.008387629540860         0.012618640358283         0.015903515427574
   1        -0.013948013451520        -0.044586008301429         0.027061161990862
   6         0.017714869581395         0.017327681305006         0.016404399830043
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8070000000E+03, Etot,Ep,Ek (eV) =   -0.2193400814E+03  -0.2196110967E+03   0.2710153432E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8070000000E+03   0.41933E+03   0.30000E+03   0.43698E+03   0.10000E+03   0.35204E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.180181464846721         0.998996879744373         0.021317756449450     1  1  1
   1         0.016548693021430         0.074517739575241         0.088497940870748     1  1  1
   1         0.134349716738594         0.172673599251632         0.993572829852235     1  1  1
   1         0.173181622878013         0.113010459521766         0.150227346904478     1  1  1
   6         0.121797402487032         0.086792467832004         0.060036836318376     1  1  1
 Force (eV/Angstrom)
   1         1.045712768534399        -0.421018277919678        -0.045133762971263
   1        -0.122517086902248         0.469789454339217         0.448848986476929
   1         0.138115838814252         0.072705352819143         0.236201455641192
   1        -0.434485958668060        -0.324829216494754        -0.886163566786294
   6        -0.619003490172185         0.202632816963686         0.246172631247596
 Velocity (bohr/fs)
   1        -0.026180254467996         0.035993527024391        -0.000751427220587
   1         0.037769820852115         0.024427653237313        -0.011679754232383
   1         0.004964523765309         0.010327375389346         0.011032922599475
   1        -0.007822853077940        -0.040147391734065         0.041630316440874
   6         0.018706031020315         0.016969443202551         0.016198795612077
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8080000000E+03, Etot,Ep,Ek (eV) =   -0.2193414605E+03  -0.2196439508E+03   0.3024903389E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8080000000E+03   0.46803E+03   0.30000E+03   0.43729E+03   0.10000E+03   0.35251E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.178295589535717         0.001103073620301         0.021299593556383     1  1  1
   1         0.018606022283326         0.075585555081604         0.087665056723572     1  1  1
   1         0.134546326075646         0.173185303794569         0.994043621458455     1  1  1
   1         0.172975599376892         0.111041413616771         0.152854444376711     1  1  1
   6         0.122812145544609         0.087682313264934         0.060884152042806     1  1  1
 Force (eV/Angstrom)
   1         0.690781910540557         0.029885108870202         0.135130301846113
   1         0.354502469709066         0.518472962959866         0.319482294932358
   1         0.031116917912868        -0.027578495240153         0.142495876485786
   1        -0.437012283523831        -0.376997832224075        -0.720095073322993
   6        -0.631805418471142        -0.140472927056988         0.118672594842622
 Velocity (bohr/fs)
   1        -0.041885440641455         0.039531009351609        -0.001565372932617
   1         0.035671701191626         0.015489621097656        -0.018628687599603
   1         0.003433950718887         0.009919239557868         0.007607912332462
   1         0.000059141787001        -0.033799935220366         0.056157623255935
   6         0.019655415180594         0.016922262842326         0.015921872193791
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8090000000E+03, Etot,Ep,Ek (eV) =   -0.2193417416E+03  -0.2196629802E+03   0.3212385654E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8090000000E+03   0.49704E+03   0.30000E+03   0.43788E+03   0.10000E+03   0.35301E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.175748500717455         0.003180661597104         0.021152084513022     1  1  1
   1         0.020324023288718         0.076157090472599         0.086526365482268     1  1  1
   1         0.134713150431194         0.173723406355872         0.994378016617658     1  1  1
   1         0.173187882175189         0.109433228433618         0.156170813790965     1  1  1
   6         0.123877642042997         0.088583443001829         0.061721934701607     1  1  1
 Force (eV/Angstrom)
   1         0.236472270677490         0.588202701395782         0.367577789719947
   1         0.734733944840675         0.515301076789620         0.189420314404279
   1        -0.069252210222414        -0.110140266487657         0.035514488026284
   1        -0.286791754750053        -0.347363128917370        -0.278059538370558
   6        -0.610923372316767        -0.639309421783185        -0.321705172354148
 Velocity (bohr/fs)
   1        -0.050271702759981         0.033940906341940        -0.006111959953060
   1         0.025820441131026         0.006139973240282        -0.023231299009878
   1         0.003778853512266         0.011164794075585         0.005997952941767
   1         0.006605362349133        -0.027248677742530         0.065185122271880
   6         0.020598666400939         0.017514130237368         0.016075977198783
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8100000000E+03, Etot,Ep,Ek (eV) =   -0.2193405448E+03  -0.2196643733E+03   0.3238285163E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8100000000E+03   0.50105E+03   0.30000E+03   0.43852E+03   0.10000E+03   0.35351E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.172975061647286         0.004695224449429         0.020652731572445     1  1  1
   1         0.021338740086523         0.076235381864180         0.085206361921515     1  1  1
   1         0.134946262707876         0.174366934711893         0.994678417459946     1  1  1
   1         0.173674680821567         0.108157537760323         0.159753340612914     1  1  1
   6         0.124992214510523         0.089535928982198         0.062585560197375     1  1  1
 Force (eV/Angstrom)
   1        -0.174061421171045         1.042939061639926         0.557952057207869
   1         0.855699982450404         0.442633496583019         0.094069187023147
   1        -0.154359504379837        -0.164012482245015        -0.075690244616475
   1        -0.080105248950676        -0.282415721025774         0.268182506805683
   6        -0.444354766449865        -1.032377610052719        -0.847542424977664
 Velocity (bohr/fs)
   1        -0.050836158282104         0.019188551858811        -0.014482626866267
   1         0.011436256010461        -0.002523768145222        -0.025795231656369
   1         0.005801240134415         0.013644283365529         0.006361310079864
   1         0.009923648214928        -0.021552838759751         0.065274452012672
   6         0.021399639549363         0.018782967689677         0.016963455006688
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8110000000E+03, Etot,Ep,Ek (eV) =   -0.2193400148E+03  -0.2196648764E+03   0.3248615488E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8110000000E+03   0.50265E+03   0.30000E+03   0.43916E+03   0.10000E+03   0.35401E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170368233429275         0.005211490466993         0.019619309295369     1  1  1
   1         0.021534384499942         0.075889986355106         0.083796315734967     1  1  1
   1         0.135327127245745         0.175167455118465         0.995051268682512     1  1  1
   1         0.174238155871598         0.107152174214237         0.163079164279780     1  1  1
   6         0.126142482356213         0.090571346691855         0.063517269462360     1  1  1
 Force (eV/Angstrom)
   1        -0.392650275914731         1.134891264404868         0.573837914680398
   1         0.668620047763653         0.300338838715615         0.037304782218613
   1        -0.221064691483381        -0.189740282490850        -0.177869726602009
   1         0.091376688057538        -0.217452726648118         0.730716246331744
   6        -0.149182112058502        -1.022727801457461        -1.171699453165721
 Velocity (bohr/fs)
   1        -0.045710710553033        -0.000508157343291        -0.024718749344470
   1        -0.002349982525667        -0.009243350409540        -0.026983402671317
   1         0.009196647538251         0.016843690249121         0.008654554396768
   1         0.009821707188705        -0.017031934015523         0.056240222840823
   6         0.021850143624849         0.020342825883769         0.018496092199814
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8120000000E+03, Etot,Ep,Ek (eV) =   -0.2193414056E+03  -0.2196719440E+03   0.3305384040E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8120000000E+03   0.51143E+03   0.30000E+03   0.43988E+03   0.10000E+03   0.35453E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.168137248385646         0.004641443392329         0.018036611806574     1  1  1
   1         0.021090028646912         0.075257107786787         0.082350561569516     1  1  1
   1         0.135919593966237         0.176149594116577         0.995594376051001     1  1  1
   1         0.174714165544395         0.106354955493393         0.165705549462987     1  1  1
   6         0.127304734121750         0.091688920953862         0.064543102293093     1  1  1
 Force (eV/Angstrom)
   1        -0.389997977493514         0.757447778000345         0.347114516934879
   1         0.251543219389462         0.105306086179756         0.000523724329007
   1        -0.265895489233898        -0.179620939127216        -0.269256323604212
   1         0.185438770915570        -0.169450533784825         1.010122533506154
   6         0.211649327857638        -0.510828318184938        -1.090834046835277
 Velocity (bohr/fs)
   1        -0.038632291784335        -0.017622829402125        -0.033048017248201
   1        -0.010672113076805        -0.012912079800173        -0.027325530836265
   1         0.013600807475729         0.020184262967638         0.012698446926996
   1         0.007318135843943        -0.013532707781525         0.040495747798783
   6         0.021802729999309         0.021506819743124         0.020213391662712
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8130000000E+03, Etot,Ep,Ek (eV) =   -0.2193423241E+03  -0.2196682991E+03   0.3259749814E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8130000000E+03   0.50437E+03   0.30000E+03   0.44052E+03   0.10000E+03   0.35503E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166279567747630         0.003346370525567         0.016121657778253     1  1  1
   1         0.020404896693955         0.074523430680585         0.080904306097365     1  1  1
   1         0.136766574718318         0.177303665513794         0.996395214427446     1  1  1
   1         0.175012674014239         0.105719934102909         0.167365049652611     1  1  1
   6         0.128449983925418         0.092847530468265         0.065656562706011     1  1  1
 Force (eV/Angstrom)
   1        -0.288366437256861         0.104883935964249        -0.035013151470356
   1        -0.213363480561278        -0.105897884303008        -0.047626103516388
   1        -0.292130144469409        -0.147575636997996        -0.339497315817425
   1         0.182551617873096        -0.142720453501391         1.048337680463930
   6         0.605040918560135         0.289856232430747        -0.624387148999699
 Velocity (bohr/fs)
   1        -0.032497035768014        -0.025421920452785        -0.035870721002307
   1        -0.011017417852901        -0.012906727466063        -0.026899528013875
   1         0.018647696805411         0.023143490660810         0.018204129930863
   1         0.003989961196700        -0.010709374354501         0.021878644458000
   6         0.021182848914000         0.021674541124567         0.021515272248505
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8140000000E+03, Etot,Ep,Ek (eV) =   -0.2193416610E+03  -0.2196410702E+03   0.2994092941E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8140000000E+03   0.46327E+03   0.30000E+03   0.44075E+03   0.10000E+03   0.35549E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.164697910237094         0.001950903201313         0.014240218189629     1  1  1
   1         0.019923995357275         0.073891118578914         0.079503638128972     1  1  1
   1         0.137893181202419         0.178598995683188         0.997521018190898     1  1  1
   1         0.175136444851745         0.105221524123606         0.168021085472492     1  1  1
   6         0.129546630302221         0.093982855596832         0.066820180644147     1  1  1
 Force (eV/Angstrom)
   1        -0.212826107427748        -0.540505625241358        -0.422824883060844
   1        -0.584682707362644        -0.299585584164395        -0.118255119553402
   1        -0.301568546374962        -0.102604766945221        -0.384296623345568
   1         0.082376548949657        -0.132804486637425         0.835404756865924
   6         1.012910896676246         1.071047476874954         0.095587675155711
 Velocity (bohr/fs)
   1        -0.027964155640092        -0.021482075537776        -0.031729947260672
   1        -0.003799737253361        -0.009239458317889        -0.025399266871480
   1         0.024017220008106         0.025406169532347         0.024750259154726
   1         0.001593900769518        -0.008217474706057         0.004841721720713
   6         0.019954797358831         0.020641593232725         0.021916639588442
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8150000000E+03, Etot,Ep,Ek (eV) =   -0.2193402968E+03  -0.2195995847E+03   0.2592878208E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8150000000E+03   0.40119E+03   0.30000E+03   0.44036E+03   0.10000E+03   0.35589E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.163319968971557         0.001072805563070         0.012763504781032     1  1  1
   1         0.020002749821752         0.073545568524433         0.078216163458142     1  1  1
   1         0.139308447816706         0.179992538699181         0.999014669048017     1  1  1
   1         0.175181365206899         0.104850234034168         0.167877475411613     1  1  1
   6         0.130561908726584         0.095032142614401         0.067976119946945     1  1  1
 Force (eV/Angstrom)
   1        -0.214985708127292        -0.994065637368651        -0.706918648483634
   1        -0.777953681858756        -0.451264613656822        -0.208722758066438
   1        -0.296585708951758        -0.060939911991738        -0.395950008104910
   1        -0.100102012598591        -0.132328713022309         0.401329413958007
   6         1.388917925834611         1.633186159131903         0.914839920385989
 Velocity (bohr/fs)
   1        -0.024094944699534        -0.007603122917796        -0.021512333175832
   1         0.008524203866258        -0.002448627175554        -0.022442017128937
   1         0.029427040178334         0.026885298527866         0.031806957200396
   1         0.001754213213876        -0.005819559923134        -0.006343535933065
   6         0.018131770496745         0.018589036233829         0.021149708726592
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8160000000E+03, Etot,Ep,Ek (eV) =   -0.2193391349E+03  -0.2195646701E+03   0.2255352111E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8160000000E+03   0.34896E+03   0.30000E+03   0.43944E+03   0.10000E+03   0.35624E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.162147811111624         0.001146223325708         0.011963450896631     1  1  1
   1         0.020826158242300         0.073631967039167         0.077128477323752     1  1  1
   1         0.141007605010388         0.181444413139789         0.000887321569139     1  1  1
   1         0.175322102782833         0.104605608426116         0.167349714542323     1  1  1
   6         0.131465614249416         0.095950234465484         0.069058569418231     1  1  1
 Force (eV/Angstrom)
   1        -0.291405373269238        -1.193991751024558        -0.840718576747599
   1        -0.758055135373761        -0.547624823740164        -0.308161160517045
   1        -0.279931970328493        -0.034636515835892        -0.372151960269402
   1        -0.320128860680038        -0.129314288224660        -0.151123513697276
   6         1.653767619393564         1.899710926805483         1.678285814934795
 Velocity (bohr/fs)
   1        -0.019515048022771         0.012186081769680        -0.007515209519697
   1         0.022416158002024         0.006585517742977        -0.017767221248915
   1         0.034641175064258         0.027749709810500         0.038753816617175
   1         0.005554860679258        -0.003453211154501        -0.008606445398118
   6         0.015822323033278         0.015907510294809         0.019181484418536
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8170000000E+03, Etot,Ep,Ek (eV) =   -0.2193387955E+03  -0.2195543050E+03   0.2155094685E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8170000000E+03   0.33345E+03   0.30000E+03   0.43838E+03   0.10000E+03   0.35658E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.161254585235800         0.002362524915045         0.011968129258785     1  1  1
   1         0.022375173814842         0.074242549706442         0.076335761741771     1  1  1
   1         0.142974711895673         0.182929441506065         0.003116196364076     1  1  1
   1         0.175769266342881         0.104484761904850         0.166966608457701     1  1  1
   6         0.132236471280398         0.096715720999703         0.070006200831167     1  1  1
 Force (eV/Angstrom)
   1        -0.426473021278871        -1.125829505227559        -0.805624712553706
   1        -0.518802293364115        -0.583296262280097        -0.406465000208318
   1        -0.255222112523174        -0.034317685511532        -0.314685876379887
   1        -0.493486870224503        -0.110717209342658        -0.625122496401042
   6         1.699603545869887         1.850306076211330         2.154433169885516
 Velocity (bohr/fs)
   1        -0.013022420102778         0.033166983788911         0.007374630440927
   1         0.033964297985945         0.016813781853121        -0.011304007146471
   1         0.039481209764018         0.028373344643738         0.044965707863106
   1         0.012913355169041        -0.001282320910946        -0.001585929728302
   6         0.013277060167114         0.013061186832577         0.016272388816607
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8180000000E+03, Etot,Ep,Ek (eV) =   -0.2193400688E+03  -0.2195727609E+03   0.2326920947E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8180000000E+03   0.36004E+03   0.30000E+03   0.43760E+03   0.10000E+03   0.35694E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160769577522392         0.004656465719259         0.012743948169922     1  1  1
   1         0.024420784736414         0.075411461075537         0.075932112729519     1  1  1
   1         0.145186116301748         0.184447318614979         0.005646287141699     1  1  1
   1         0.176688793436582         0.104469893425548         0.167181866968335     1  1  1
   6         0.132870797782442         0.097332570948705         0.070780764883213     1  1  1
 Force (eV/Angstrom)
   1        -0.604124661282572        -0.792878122403865        -0.595825269834695
   1        -0.085629121591437        -0.559347680977555        -0.490625232992630
   1        -0.222271192461331        -0.051413015007778        -0.234208045144839
   1        -0.523795276496328        -0.068858660010194        -0.801247181371592
   6         1.442941505029927         1.470230445862331         2.121494619033690
 Velocity (bohr/fs)
   1        -0.003701499820325         0.050520138317688         0.020049609035117
   1         0.039430889974595         0.027148069700404        -0.003190553476507
   1         0.043799749487593         0.029148709307196         0.049930008261434
   1         0.022113847227961         0.000341797201497         0.011314427302178
   6         0.010891817726266         0.010540845990823         0.013026890575234
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8190000000E+03, Etot,Ep,Ek (eV) =   -0.2193418715E+03  -0.2196016630E+03   0.2597914514E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8190000000E+03   0.40197E+03   0.30000E+03   0.43724E+03   0.10000E+03   0.35734E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.160862835365758         0.007709346090569         0.014090088495631     1  1  1
   1         0.026548359489040         0.077115777666269         0.075998088103932     1  1  1
   1         0.147610277748051         0.186014408043228         0.008400560864179     1  1  1
   1         0.178109695141536         0.104520936162790         0.168164075873720     1  1  1
   6         0.133389211625100         0.097831316095608         0.071384907554828     1  1  1
 Force (eV/Angstrom)
   1        -0.807740635456193        -0.218618010935690        -0.221173987810199
   1         0.455468328575856        -0.488752471757448        -0.549656001717826
   1        -0.182035958066554        -0.071286658530733        -0.149432793613821
   1        -0.375192529309244        -0.006969588403133        -0.603929700039362
   6         0.916724230810577         0.785884378360789         1.521036768013452
 Velocity (bohr/fs)
   1         0.009067676845935         0.059668300577703         0.027438704780418
   1         0.036085994266058         0.036627285632066         0.006217946682322
   1         0.047456379793932         0.030258428351870         0.053399728537028
   1         0.030244462903309         0.001027602215983         0.024023112675724
   6         0.009100793327832         0.008828418406493         0.010262150431249
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8200000000E+03, Etot,Ep,Ek (eV) =   -0.2193416479E+03  -0.2196158907E+03   0.2742427402E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8200000000E+03   0.42433E+03   0.30000E+03   0.43711E+03   0.10000E+03   0.35776E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.161729259110510         0.010971486692285         0.015647935621942     1  1  1
   1         0.028239961894407         0.079287926044575         0.076590191865808     1  1  1
   1         0.150208683239318         0.187649732757879         0.011297871021251     1  1  1
   1         0.179889729540059         0.104578650160414         0.169724363719805     1  1  1
   6         0.133833984268064         0.098266930514100         0.071866864111350     1  1  1
 Force (eV/Angstrom)
   1        -0.998650513300819         0.487548301069110         0.250054705905655
   1         0.931188075523090        -0.396803858610878        -0.569833451580968
   1        -0.132845867890097        -0.075576326818323        -0.075134147250385
   1        -0.109460828412952         0.059195914455284        -0.173195407103593
   6         0.317777923581307        -0.072026461479867         0.563410852868685
 Velocity (bohr/fs)
   1         0.025405019905592         0.057236044190671         0.027177502105871
   1         0.023544811590743         0.044636424504250         0.016342820944907
   1         0.050304230558394         0.031586684956794         0.055430754406082
   1         0.034627759497500         0.000555257449432         0.031051579065411
   6         0.008163786257358         0.008286588719885         0.008680021026412
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8210000000E+03, Etot,Ep,Ek (eV) =   -0.2193395396E+03  -0.2196196141E+03   0.2800744646E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8210000000E+03   0.43335E+03   0.30000E+03   0.43708E+03   0.10000E+03   0.35820E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.163551586879889         0.013766948133490         0.016966431447103     1  1  1
   1         0.029040235033708         0.081839893388957         0.077727737784353     1  1  1
   1         0.152934248230409         0.189357398811177         0.014267099264568     1  1  1
   1         0.181774539378063         0.104579702080449         0.171450433473066     1  1  1
   6         0.134253229553135         0.098708330876560         0.072303561417891     1  1  1
 Force (eV/Angstrom)
   1        -1.093468624717039         1.060759101097238         0.644995429304123
   1         1.115217301235262        -0.312061899679336        -0.534963461399844
   1        -0.075452795870883        -0.052352182491704        -0.022136643985303
   1         0.169522448946475         0.112610388132211         0.273251612743559
   6        -0.109596126845603        -0.805528481648483        -0.367770098826333
 Velocity (bohr/fs)
   1         0.044326540918907         0.043232859327634         0.019082499467834
   1         0.005036734476750         0.051047540438028         0.026334813095133
   1         0.052188123053700         0.032743694580732         0.056310489831710
   1         0.034084550846345        -0.000998591232297         0.030146651825310
   6         0.008005772911824         0.008952667092867         0.008531526534800
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8220000000E+03, Etot,Ep,Ek (eV) =   -0.2193392786E+03  -0.2196423396E+03   0.3030610590E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8220000000E+03   0.46892E+03   0.30000E+03   0.43739E+03   0.10000E+03   0.35867E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.166420578166933         0.015547055473942         0.017667540390142     1  1  1
   1         0.028773026914666         0.084690565056687         0.079377348453248     1  1  1
   1         0.155732036316850         0.191115176150932         0.017257516609372     1  1  1
   1         0.183497083048821         0.104472963815833         0.172914947944597     1  1  1
   6         0.134681278783811         0.099214439994152         0.072769801994239     1  1  1
 Force (eV/Angstrom)
   1        -0.976376417660569         1.181935812568586         0.751007807558868
   1         0.887494187445086        -0.240029419993164        -0.433849871986071
   1        -0.008823195456544        -0.000679992712348         0.013939949941673
   1         0.381178886632385         0.144798634713847         0.577416194954516
   6        -0.278992555107857        -1.081375718999139        -0.916766766580456
 Velocity (bohr/fs)
   1         0.063046610800186         0.022949502532004         0.006456782269919
   1        -0.013076166852844         0.056040758709693         0.035096944042899
   1         0.052950331052204         0.033223327599364         0.056384622282280
   1         0.029103903853608        -0.003326647099810         0.022453051348064
   6         0.008300717996529         0.010384857851726         0.009506510758916
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8230000000E+03, Etot,Ep,Ek (eV) =   -0.2193419103E+03  -0.2196849599E+03   0.3430496870E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8230000000E+03   0.53079E+03   0.30000E+03   0.43833E+03   0.10000E+03   0.35920E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170224152808977         0.016195818880720         0.017649787853403     1  1  1
   1         0.027656313133420         0.087770991864523         0.081442238374686     1  1  1
   1         0.158538269928461         0.192873604376818         0.020234590693371     1  1  1
   1         0.184854763910235         0.104227624913817         0.173826762089746     1  1  1
   6         0.135131739712327         0.099807416898796         0.073309687187213     1  1  1
 Force (eV/Angstrom)
   1        -0.602747845585142         0.782119155267632         0.514305232718884
   1         0.341780082955827        -0.163459831931682        -0.273630433303268
   1         0.064704321165996         0.070047235773440         0.041987717387460
   1         0.489893392062066         0.156617090319647         0.678506101850198
   6        -0.290569341115386        -0.838900043305054        -0.967370339565812
 Velocity (bohr/fs)
   1         0.077328509180957         0.005186218085197        -0.004986948082226
   1        -0.024193955756852         0.059689991786437         0.041495529677808
   1         0.052444931586588         0.032595957138779         0.055878801885457
   1         0.021225761483069        -0.006052707901666         0.011094252655272
   6         0.008733024673302         0.011842378164782         0.010936601248365
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8240000000E+03, Etot,Ep,Ek (eV) =   -0.2193436953E+03  -0.2197085246E+03   0.3648293260E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8240000000E+03   0.56449E+03   0.30000E+03   0.43959E+03   0.10000E+03   0.35976E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.174604675125663         0.016095941157992         0.017139744534960     1  1  1
   1         0.026212448910169         0.091007881728379         0.083769046183283     1  1  1
   1         0.161282568839004         0.194564983686495         0.023171474312838     1  1  1
   1         0.185743520900012         0.103832372798953         0.174089113079514     1  1  1
   6         0.135605542311277         0.100467783323140         0.073927282022803     1  1  1
 Force (eV/Angstrom)
   1        -0.069090828601473         0.117370831443420         0.096617997789010
   1        -0.287960771347884        -0.065190705866661        -0.080186773580340
   1         0.138274372729793         0.144718958411755         0.067957416892754
   1         0.488680248599688         0.155258424104994         0.573564563819798
   6        -0.267774527121750        -0.344339960734587        -0.664859902265279
 Velocity (bohr/fs)
   1         0.083404745165885        -0.002948939409201        -0.010512253278052
   1        -0.024680707785934         0.061757950478195         0.044695519388367
   1         0.050609153904518         0.030653571075586         0.054884437305165
   1         0.012375356471048        -0.008873369016270        -0.000229711157360
   6         0.009156816685679         0.012740476435334         0.012175490359894
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8250000000E+03, Etot,Ep,Ek (eV) =   -0.2193425543E+03  -0.2196877446E+03   0.3451902509E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8250000000E+03   0.53410E+03   0.30000E+03   0.44053E+03   0.10000E+03   0.36029E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.179051330889682         0.015883716574520         0.016537218879896     1  1  1
   1         0.025044219512715         0.094307171858672         0.086172608430562     1  1  1
   1         0.163894512107973         0.196117838624589         0.026043309381839     1  1  1
   1         0.186164515233915         0.103288507980762         0.173802450507844     1  1  1
   6         0.136100855454796         0.101155810855327         0.074598285592650     1  1  1
 Force (eV/Angstrom)
   1         0.464390110648157        -0.490125826500771        -0.289006613082840
   1        -0.794585349638820         0.055071778928114         0.113810355047777
   1         0.204099437954370         0.206730697754536         0.097361113814126
   1         0.385637307159971         0.147957082786327         0.289934474660545
   6        -0.259918808181078         0.085919994271978        -0.218228578649380
 Velocity (bohr/fs)
   1         0.079829583725088         0.000422327237917        -0.008772254268983
   1        -0.014889956005164         0.061849467966478         0.044391421360813
   1         0.047512660432638         0.027474993941316         0.053389265258881
   1         0.004467863201191        -0.011615707385509        -0.008039359711631
   6         0.009557344448600         0.012936621362960         0.012845768777414
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8260000000E+03, Etot,Ep,Ek (eV) =   -0.2193402944E+03  -0.2196383859E+03   0.2980915027E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8260000000E+03   0.46123E+03   0.30000E+03   0.44074E+03   0.10000E+03   0.36076E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.183053474414581         0.016140638347943         0.016211329125890     1  1  1
   1         0.024636563833007         0.097553747516364         0.088467231889962     1  1  1
   1         0.166311092262855         0.197472811817903         0.028821950806721     1  1  1
   1         0.186216379177304         0.102603019272108         0.173238263889959     1  1  1
   6         0.136617048086622         0.101836936364809         0.075286819640911     1  1  1
 Force (eV/Angstrom)
   1         0.888213090055978        -0.874632466671526        -0.531100151703185
   1        -1.070519253195933         0.184491623862615         0.282557635248289
   1         0.253966210611865         0.241672670890843         0.128636674402632
   1         0.209750579163263         0.139513151966666        -0.108407922952452
   6        -0.283881990983512         0.312706233827339         0.224687535184183
 Velocity (bohr/fs)
   1         0.067596384659260         0.012765459258028        -0.001355053641603
   1         0.001978402633343         0.059682811260579         0.040806594320562
   1         0.043369828106638         0.023419549101639         0.051345298535859
   1        -0.000916937404769        -0.014215642536781        -0.009681120164084
   6         0.009970098036703         0.012634057618639         0.012840866325102
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8270000000E+03, Etot,Ep,Ek (eV) =   -0.2193386842E+03  -0.2195940532E+03   0.2553690040E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8270000000E+03   0.39512E+03   0.30000E+03   0.44029E+03   0.10000E+03   0.36115E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.186205424146755         0.017234754599137         0.016393806178622     1  1  1
   1         0.025253604630134         0.100623728576235         0.090491392382462     1  1  1
   1         0.168484577040915         0.198596456958340         0.031477461753884     1  1  1
   1         0.186067470758272         0.101783989167663         0.172777844874926     1  1  1
   6         0.137156045188630         0.102492941929342         0.075957304357551     1  1  1
 Force (eV/Angstrom)
   1         1.152916260932712        -0.996669506870236        -0.599929095496513
   1        -1.073735961910550         0.308072173324555         0.409050632952995
   1         0.278067297886448         0.232912523152534         0.160094931787273
   1         0.010774247721703         0.130890468309167        -0.520828341798325
   6        -0.370938192601632         0.326417086000655         0.549479318505961
 Velocity (bohr/fs)
   1         0.049136024919797         0.029689868088863         0.008874188698697
   1         0.021371452184520         0.055227971156346         0.034551558389792
   1         0.038558016471294         0.019127310883213         0.048733955302841
   1        -0.002911405630806        -0.016661224000164        -0.003990188424364
   6         0.010467117130372         0.012148952698042         0.012253261181561
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8280000000E+03, Etot,Ep,Ek (eV) =   -0.2193388968E+03  -0.2195784645E+03   0.2395677044E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8280000000E+03   0.37068E+03   0.30000E+03   0.43959E+03   0.10000E+03   0.36152E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.188253807336675         0.019282878664028         0.017150532810397     1  1  1
   1         0.026898420924001         0.103398824261860         0.092124011348564     1  1  1
   1         0.170391896983904         0.199497159222063         0.033979730513135     1  1  1
   1         0.185908249275136         0.100839671263557         0.172815960533868     1  1  1
   6         0.137724840055983         0.103122726145071         0.076583648955645     1  1  1
 Force (eV/Angstrom)
   1         1.238403623395846        -0.865187022933704        -0.497255754629129
   1        -0.810101968154642         0.409751634316188         0.481927353145811
   1         0.272955399231888         0.180961672146309         0.184218590058331
   1        -0.135220054595664         0.118107820055394        -0.796392664284319
   6        -0.572343954940250         0.156625697900918         0.629017810132908
 Velocity (bohr/fs)
   1         0.027508475790950         0.046528850540809         0.018797335913349
   1         0.038409238576160         0.048735836930663         0.026493385038182
   1         0.033574463024039         0.015384154415253         0.045619918716501
   1        -0.001785894226128        -0.018913211594921         0.007923007384067
   6         0.011183083512896         0.011782315424671         0.011358762830028
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8290000000E+03, Etot,Ep,Ek (eV) =   -0.2193406204E+03  -0.2195890647E+03   0.2484442974E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8290000000E+03   0.38441E+03   0.30000E+03   0.43904E+03   0.10000E+03   0.36191E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.189116795844523         0.022159156068111         0.018383230535952     1  1  1
   1         0.029318663376872         0.105781707425563         0.093295331501604     1  1  1
   1         0.172037945179476         0.200224645742736         0.036305666021362     1  1  1
   1         0.185878459853245         0.099782301056341         0.173616379864449     1  1  1
   6         0.138339611776638         0.103739928491674         0.077159464043762     1  1  1
 Force (eV/Angstrom)
   1         1.131759956797052        -0.486867352592022        -0.223483131235090
   1        -0.311367488828866         0.477387910488426         0.496394411399860
   1         0.238851543246006         0.088621821953079         0.198410019005319
   1        -0.172530775337049         0.093588438546707        -0.824773928948210
   6        -0.893598075144824        -0.174531438472652         0.358527620425785
 Velocity (bohr/fs)
   1         0.006072268276447         0.058757085927964         0.025315834657600
   1         0.048552020366402         0.040712379167800         0.017645258041374
   1         0.028945584275752         0.012945990328059         0.042159353237637
   1         0.000997462462131        -0.020827832580309         0.022585144545622
   6         0.012295757186414         0.011795906170914         0.010609199900911
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8300000000E+03, Etot,Ep,Ek (eV) =   -0.2193423502E+03  -0.2195995373E+03   0.2571870576E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8300000000E+03   0.39794E+03   0.30000E+03   0.43863E+03   0.10000E+03   0.36230E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.188896468534469         0.025501460831719         0.019829845364376     1  1  1
   1         0.032036945465978         0.107707636911411         0.093991505034941     1  1  1
   1         0.173455365693555         0.200867303832295         0.038441684303124     1  1  1
   1         0.186013816155828         0.098635348393727         0.175206269292515     1  1  1
   6         0.139026166954179         0.104371151090041         0.077706478317846     1  1  1
 Force (eV/Angstrom)
   1         0.830670683500759         0.115871235085841         0.211826531930496
   1         0.322769569259966         0.501870411284029         0.458763849324588
   1         0.183697825059203        -0.025176800326950         0.200150571794722
   1        -0.096421535581264         0.052896254448088        -0.592601144360136
   6        -1.247697195215785        -0.649041846864640        -0.270662618241610
 Velocity (bohr/fs)
   1        -0.011676325445012         0.062112444953981         0.025421259145469
   1         0.048448897795343         0.031855781770370         0.009006626152340
   1         0.025123967903022         0.012372181557768         0.038554695903903
   1         0.003429918009305        -0.022152667837662         0.035404152672837
   6         0.013921034875206         0.012421011593913         0.010542508945370
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8310000000E+03, Etot,Ep,Ek (eV) =   -0.2193413471E+03  -0.2195865949E+03   0.2452477956E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8310000000E+03   0.37946E+03   0.30000E+03   0.43803E+03   0.10000E+03   0.36268E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.187881026778549         0.028732854141839         0.021073700737216     1  1  1
   1         0.034446273895947         0.109153178173754         0.094248551762573     1  1  1
   1         0.174696951430652         0.201534061048065         0.040386119308693     1  1  1
   1         0.186241466742243         0.097437763661294         0.177363394015959     1  1  1
   6         0.139812950657619         0.105054511745468         0.078275235139197     1  1  1
 Force (eV/Angstrom)
   1         0.394727175194025         0.839378449191690         0.741359765267830
   1         0.904023563218452         0.484381866250577         0.394425102630268
   1         0.118467198943424        -0.137670235243804         0.190743889561859
   1         0.039204931869164         0.001916433686002        -0.205332057815670
   6        -1.461757979063312        -1.193249165333974        -1.114339443379597
 Velocity (bohr/fs)
   1        -0.022759055348688         0.053472986213049         0.016800462067378
   1         0.037353548771782         0.022935929714774         0.001290223969797
   1         0.022391130299628         0.013845000934789         0.035019372494188
   1         0.003947395790458        -0.022648404151851         0.042620811407911
   6         0.015977555105971         0.013819340222306         0.011593747875770
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8320000000E+03, Etot,Ep,Ek (eV) =   -0.2193381604E+03  -0.2195673639E+03   0.2292035652E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8320000000E+03   0.35464E+03   0.30000E+03   0.43720E+03   0.10000E+03   0.36304E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.186487753849089         0.031160797969802         0.021607929695332     1  1  1
   1         0.035990274815513         0.110135071173528         0.094128056459237     1  1  1
   1         0.175825140868696         0.202332595627575         0.042147975074302     1  1  1
   1         0.186431590534589         0.096238344526686         0.179717061711981     1  1  1
   6         0.140717158563040         0.105833727072469         0.078933507750268     1  1  1
 Force (eV/Angstrom)
   1         0.001293242192208         1.410064248958613         1.168695923093817
   1         1.186611797225620         0.437249125840207         0.342225484268701
   1         0.059371585534076        -0.217299148107241         0.173362445541732
   1         0.169445516346650        -0.046583451527962         0.199270573201164
   6        -1.418845478584954        -1.588993691584677        -1.876626194986547
 Velocity (bohr/fs)
   1        -0.026340738873832         0.033128601178828        -0.000474442686936
   1         0.018445447323362         0.014600524781817        -0.005372183206826
   1         0.020782722711205         0.017055411147146         0.031726325962779
   1         0.002060321690035        -0.022244427197891         0.042675632620729
   6         0.018163979647591         0.015931107479602         0.013863939094733
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8330000000E+03, Etot,Ep,Ek (eV) =   -0.2193378448E+03  -0.2195871414E+03   0.2492965552E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8330000000E+03   0.38573E+03   0.30000E+03   0.43669E+03   0.10000E+03   0.36342E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.185093243033701         0.032239034294881         0.021023487885677     1  1  1
   1         0.036398455968775         0.110698431169426         0.093679984377653     1  1  1
   1         0.176896500077541         0.203339128027600         0.043743889044251     1  1  1
   1         0.186459521799246         0.095083514873788         0.181879988462722     1  1  1
   6         0.141735343474535         0.106740587549256         0.079742531263007     1  1  1
 Force (eV/Angstrom)
   1        -0.137269860745206         1.482815290666096         1.223714380685733
   1         1.034779015742319         0.372791119886154         0.321248673523360
   1         0.015439949613661        -0.245072064609667         0.150195246378788
   1         0.248354732900589        -0.080238630749642         0.508844427853365
   6        -1.159330526881544        -1.534260721673727        -2.198938288129741
 Velocity (bohr/fs)
   1        -0.025110940628351         0.006964851704284        -0.022111853775448
   1        -0.001645231157874         0.007274367655955        -0.011372768924113
   1         0.020106113043709         0.021237183809320         0.028800009026310
   1        -0.001718342752082        -0.021097424309211         0.036271306677326
   6         0.020120856869273         0.018301708014967         0.016957358351446
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8340000000E+03, Etot,Ep,Ek (eV) =   -0.2193415713E+03  -0.2196491308E+03   0.3075594931E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8340000000E+03   0.47588E+03   0.30000E+03   0.43708E+03   0.10000E+03   0.36390E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.183830126345286         0.031897926129323         0.019267711874605     1  1  1
   1         0.035816151048507         0.110904957090642         0.092924414431865     1  1  1
   1         0.177953080232273         0.204580242365715         0.045196036763064     1  1  1
   1         0.186249728969685         0.094005489297032         0.183555851490953     1  1  1
   6         0.142846658345914         0.107770696432040         0.080728197268818     1  1  1
 Force (eV/Angstrom)
   1         0.001505165123397         0.972741011892052         0.816031027953340
   1         0.521701625399102         0.289292149949846         0.312483624464017
   1        -0.005802908788036        -0.207682747281946         0.118998405617311
   1         0.258353878114393        -0.092989238802341         0.665350852912045
   6        -0.772468571942683        -0.967150692698800        -1.916691573584521
 Velocity (bohr/fs)
   1        -0.023883059053926        -0.015243663735354        -0.040559696878659
   1        -0.015722336339407         0.001286361392299        -0.017104363638430
   1         0.020018953824535         0.025331983924386         0.026365370744801
   1        -0.006301111226745        -0.019530718707099         0.025651662568632
   6         0.021587123580831         0.020200319672379         0.020081187877508
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8350000000E+03, Etot,Ep,Ek (eV) =   -0.2193443425E+03  -0.2197000979E+03   0.3557553320E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8350000000E+03   0.55045E+03   0.30000E+03   0.43821E+03   0.10000E+03   0.36445E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.182565568919216         0.030625714403708         0.016730834433703     1  1  1
   1         0.034734475550914         0.110834573796124         0.091869736489559     1  1  1
   1         0.179015214906621         0.206020149746369         0.046534279714054     1  1  1
   1         0.185792640906628         0.093016472624227         0.184594843512145     1  1  1
   6         0.144020026243113         0.108878497313030         0.081867832660599     1  1  1
 Force (eV/Angstrom)
   1         0.225285958161525         0.165103202014121         0.148171571793771
   1        -0.104315640412545         0.188798594327453         0.281210735584762
   1        -0.005331388600720        -0.113378599776634         0.084456230066332
   1         0.191514946899798        -0.077074408038499         0.626734049049905
   6        -0.299801385193081        -0.162430957636921        -1.142319050314954
 Velocity (bohr/fs)
   1        -0.025934200849290        -0.025534541922962        -0.049280127479706
   1        -0.019497254097231        -0.003037581685190        -0.022473847672591
   1         0.020119654515132         0.028235723445973         0.024525288555222
   1        -0.010369809930876        -0.017992630933403         0.013965802438016
   6         0.022400993793789         0.021057690385971         0.022403026339312
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8360000000E+03, Etot,Ep,Ek (eV) =   -0.2193433738E+03  -0.2197008228E+03   0.3574490445E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8360000000E+03   0.55307E+03   0.30000E+03   0.43936E+03   0.10000E+03   0.36500E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.181085368732010         0.029195466595217         0.014052127794371     1  1  1
   1         0.033752650540728         0.110583473289972         0.090545884826984     1  1  1
   1         0.180082452763466         0.207568582640593         0.047791681520770     1  1  1
   1         0.185152235550805         0.092101231247042         0.185033928366737     1  1  1
   6         0.145217477428321         0.109999346404360         0.083099231466579     1  1  1
 Force (eV/Angstrom)
   1         0.350910937544712        -0.577015502410582        -0.491596688442525
   1        -0.651371937308753         0.068549711811812         0.208012828729661
   1         0.009848324611435         0.021494039839037         0.038710770598736
   1         0.064174207840871        -0.033604668526390         0.414697103761972
   6         0.231373210159466         0.525759009102123        -0.176111375864760
 Velocity (bohr/fs)
   1        -0.031145434507925        -0.021809129203408        -0.046174125797925
   1        -0.012662672776541        -0.005365088419328        -0.026898478079230
   1         0.020078802491895         0.029066744777438         0.023411342915664
   1        -0.012682310986092        -0.016991628440332         0.004546902202478
   6         0.022452931883648         0.020781918527726         0.023403736323383
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8370000000E+03, Etot,Ep,Ek (eV) =   -0.2193407807E+03  -0.2196636743E+03   0.3228935822E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8370000000E+03   0.49960E+03   0.30000E+03   0.43996E+03   0.10000E+03   0.36550E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.179269278087614         0.028317535571908         0.011843975414728     1  1  1
   1         0.033394315979011         0.110266757291177         0.089022924169312     1  1  1
   1         0.181140263845872         0.209096441531285         0.049012029542484     1  1  1
   1         0.184450402916134         0.091218156115668         0.185076066917084     1  1  1
   6         0.146396342216224         0.111077960848805         0.084344777441972     1  1  1
 Force (eV/Angstrom)
   1         0.327240144497308        -1.074576523651009        -0.944729416438802
   1        -0.987469920334224        -0.060133430961159         0.094612797682963
   1         0.027561439220850         0.161834086615712        -0.012728446308343
   1        -0.099912226511529         0.033983570638133         0.073455194659091
   6         0.734259193730635         0.941566219457975         0.780413894673757
 Velocity (bohr/fs)
   1        -0.037278761102899        -0.006871818675215        -0.033183720958345
   1         0.002159322817970        -0.005441206854496        -0.029635481457899
   1         0.019740461515230         0.027408690542376         0.023176353862650
   1        -0.012359089588723        -0.016995055302665         0.000131960527109
   6         0.021720001295634         0.019668194984228         0.022945060953061
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8380000000E+03, Etot,Ep,Ek (eV) =   -0.2193391012E+03  -0.2196256930E+03   0.2865918411E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8380000000E+03   0.44343E+03   0.30000E+03   0.44000E+03   0.10000E+03   0.36595E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.177139954568476         0.028468184627461         0.010540114015093     1  1  1
   1         0.033981183425878         0.110007600756784         0.087409400544034     1  1  1
   1         0.182171693235859         0.210469393522459         0.050244561178878     1  1  1
   1         0.183844205839808         0.090302552054992         0.185047894467468     1  1  1
   6         0.147516223368595         0.112080938516494         0.085527632137338     1  1  1
 Force (eV/Angstrom)
   1         0.178608482446426        -1.290357809138513        -1.164395616585366
   1        -1.067313777522180        -0.186140295816541        -0.044316756771057
   1         0.034154654213372         0.270303287988920        -0.061818008339560
   1        -0.254456728666132         0.107092886505020        -0.284317494029079
   6         1.107553129183323         1.105289054047173         1.550497142492577
 Velocity (bohr/fs)
   1        -0.041853751719036         0.014517094537148        -0.014108395415515
   1         0.020743175051951        -0.003213860709827        -0.030090368360709
   1         0.019182289498372         0.023500358427998         0.023850566091990
   1        -0.009154109762281        -0.018270977452513         0.002039039027536
   6         0.020322036000138         0.018114598778109         0.021175861835264
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8390000000E+03, Etot,Ep,Ek (eV) =   -0.2193392087E+03  -0.2196139268E+03   0.2747180699E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8390000000E+03   0.42506E+03   0.30000E+03   0.43985E+03   0.10000E+03   0.36637E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.174839667769463         0.029853958690748         0.010350807148126     1  1  1
   1         0.035589679081897         0.109926616921995         0.085838296729882     1  1  1
   1         0.183170429936074         0.211583612355820         0.051536264749976     1  1  1
   1         0.183481573662100         0.089284439138761         0.185291869514092     1  1  1
   6         0.148547133881361         0.112995127419566         0.086585934141876     1  1  1
 Force (eV/Angstrom)
   1        -0.062485554612876        -1.228821525719066        -1.139707149859098
   1        -0.875378836127246        -0.301855444194661        -0.192896186265944
   1         0.019185745948612         0.316840727121986        -0.100296248846769
   1        -0.347150502881342         0.150155405115456        -0.512509396288178
   6         1.260362206140843         1.068964587740067         1.942283093542768
 Velocity (bohr/fs)
   1        -0.042903989432177         0.037301028709261         0.006730345610209
   1         0.038313254328796         0.001199665021685        -0.027944969657193
   1         0.018699868834948         0.018190116951841         0.025316758082765
   1        -0.003713060222305        -0.020597579636435         0.009245692069005
   6         0.018524750022478         0.016464305153178         0.018524785233145
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8400000000E+03, Etot,Ep,Ek (eV) =   -0.2193413591E+03  -0.2196265658E+03   0.2852067486E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8400000000E+03   0.44129E+03   0.30000E+03   0.43986E+03   0.10000E+03   0.36681E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.172599191877610         0.032415955492959         0.011252423118464     1  1  1
   1         0.038036083637358         0.110134567834766         0.084451832324943     1  1  1
   1         0.184150802121854         0.212394552592526         0.052923971463967     1  1  1
   1         0.183451232469511         0.088122598107280         0.186026416375426     1  1  1
   6         0.149476798477646         0.113823445531810         0.087488210972925     1  1  1
 Force (eV/Angstrom)
   1        -0.367220051574102        -0.892422462341303        -0.859154446529573
   1        -0.432580307867434        -0.399871948489148        -0.334099362529913
   1        -0.019141915799680         0.290171935085477        -0.122213690713935
   1        -0.341470203907328         0.127943641786549        -0.495534651572420
   6         1.152954897800460         0.875017459589650         1.811497372960386
 Velocity (bohr/fs)
   1        -0.039017650691110         0.056485960372607         0.024808427786070
   1         0.050142684105487         0.007546220227363        -0.023178722281858
   1         0.018699472426795         0.012700179675043         0.027329180043141
   1         0.002514955638231        -0.023112759993097         0.018362633015309
   6         0.016693003369268         0.014988791386968         0.015675605241353
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8410000000E+03, Etot,Ep,Ek (eV) =   -0.2193436395E+03  -0.2196315122E+03   0.2878726253E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8410000000E+03   0.44542E+03   0.30000E+03   0.43992E+03   0.10000E+03   0.36726E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170710217457540         0.035832175281146         0.012976418071514     1  1  1
   1         0.040896552223987         0.110725274476198         0.083385166409080     1  1  1
   1         0.185149496868037         0.212927741486909         0.054428660603002     1  1  1
   1         0.183747745104019         0.086838289965955         0.187235286898012     1  1  1
   6         0.150313845273492         0.114581472783060         0.088244968753312     1  1  1
 Force (eV/Angstrom)
   1        -0.708184370693183        -0.285731397052066        -0.313386045302617
   1         0.197577825454546        -0.474817981472479        -0.452129985927150
   1        -0.080061244965554         0.190729141036140        -0.125628871888160
   1        -0.248563901130204         0.036077217973905        -0.248227872672714
   6         0.832611700743827         0.532319842854016         1.144371874847359
 Velocity (bohr/fs)
   1        -0.029291489783744         0.067141406614809         0.035413105670803
   1         0.052268090985216         0.015457081319903        -0.016067915412509
   1         0.019596684567775         0.008350819425042         0.029570715035604
   1         0.007851335634075        -0.024596195658008         0.025089361897850
   6         0.015185926257161         0.013920599648105         0.013432052749576
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8420000000E+03, Etot,Ep,Ek (eV) =   -0.2193426472E+03  -0.2195976445E+03   0.2549973013E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8420000000E+03   0.39455E+03   0.30000E+03   0.43946E+03   0.10000E+03   0.36765E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.169499114105583         0.039521895947536         0.015000384814472     1  1  1
   1         0.043567900156279         0.111770474870359         0.082751277393089     1  1  1
   1         0.186224825897445         0.213278365258557         0.056053601163979     1  1  1
   1         0.184282182047685         0.085519448865001         0.188681760084745     1  1  1
   6         0.151084007697287         0.115296738350337         0.088909798214443     1  1  1
 Force (eV/Angstrom)
   1        -1.035570183476693         0.503375769841598         0.425794236375071
   1         0.847478562743337        -0.521993514102339        -0.535401009678833
   1        -0.153929591987265         0.043601448855325        -0.116406313469957
   1        -0.114694945679075        -0.096002266094859         0.106911113034539
   6         0.452013339695826         0.067408744330682         0.125114536171707
 Velocity (bohr/fs)
   1        -0.013520643927399         0.065172989760179         0.034396464739225
   1         0.042816403435472         0.024472432939745        -0.007136498388925
   1         0.021712941934705         0.006231489268302         0.031759727010350
   1         0.011136717321126        -0.024054222193572         0.026367457388893
   6         0.014210875106771         0.013465395965747         0.012468492063381
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8430000000E+03, Etot,Ep,Ek (eV) =   -0.2193380559E+03  -0.2195434672E+03   0.2054113586E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8430000000E+03   0.31783E+03   0.30000E+03   0.43825E+03   0.10000E+03   0.36797E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.169279254129547         0.042729787467610         0.016616783125037     1  1  1
   1         0.045428045212168         0.113315325236471         0.082629871946800     1  1  1
   1         0.187447495677726         0.213587253908773         0.057789965353197     1  1  1
   1         0.184926404505622         0.084292500724908         0.190025898408715     1  1  1
   6         0.151817859523528         0.116006588918604         0.089564577123584     1  1  1
 Force (eV/Angstrom)
   1        -1.259697638105320         1.202470043921235         1.104325837312660
   1         1.260481105052982        -0.535087403612722        -0.578327511262879
   1        -0.226974329517792        -0.114147898531390        -0.103612565452621
   1         0.006575705983206        -0.222736464353422         0.418673240820976
   6         0.217554956267634        -0.337742813175615        -0.837971578447945
 Velocity (bohr/fs)
   1         0.007238192186684         0.049744997718976         0.020557769513385
   1         0.023751617676082         0.034032872607761         0.002936272912280
   1         0.025157909013225         0.006869524696450         0.033749619347362
   1         0.012114568165599        -0.021171488855714         0.021613973127395
   6         0.013702661957648         0.013670583889476         0.013009562070001
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8440000000E+03, Etot,Ep,Ek (eV) =   -0.2193364874E+03  -0.2195343302E+03   0.1978428489E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8440000000E+03   0.30612E+03   0.30000E+03   0.43693E+03   0.10000E+03   0.36828E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.170265171375912         0.044786679775078         0.017176125440209     1  1  1
   1         0.046081663114425         0.115372358989892         0.083062039134986     1  1  1
   1         0.188887424321026         0.214005404442056         0.059625507049461     1  1  1
   1         0.185564332725754         0.083278754981321         0.190969284486955     1  1  1
   6         0.152534234983988         0.116743570640510         0.090286670968092     1  1  1
 Force (eV/Angstrom)
   1        -1.276396327652287         1.420251650799172         1.329903111944818
   1         1.224439078694579        -0.503614928073631        -0.579555866151080
   1        -0.280254213580844        -0.233176961381571        -0.097220995684990
   1         0.080455524213845        -0.307016275189737         0.586452505526025
   6         0.252236944595661        -0.382754656351519        -1.233767740252598
 Velocity (bohr/fs)
   1         0.030175105478481         0.026024606868890        -0.001457857310924
   1         0.001277529743530         0.043427092869138         0.013408389083189
   1         0.029745379851949         0.010010796393585         0.035565996043216
   1         0.011327441265862        -0.016380304925996         0.012523425851705
   6         0.013346082318484         0.014217453103760         0.014582045668263
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8450000000E+03, Etot,Ep,Ek (eV) =   -0.2193404988E+03  -0.2195926610E+03   0.2521622569E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8450000000E+03   0.39016E+03   0.30000E+03   0.43646E+03   0.10000E+03   0.36867E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.172472849759302         0.045484113241942         0.016462490151967     1  1  1
   1         0.045563253137413         0.117911450810871         0.084048954733724     1  1  1
   1         0.190595611105801         0.214646750971202         0.061554108269367     1  1  1
   1         0.186125249260241         0.082558883910776         0.191351320720762     1  1  1
   6         0.153230348046462         0.117511299353860         0.091107874374103     1  1  1
 Force (eV/Angstrom)
   1        -1.046267162954220         1.011682469443967         0.933258565686587
   1         0.753454618525626        -0.419118661490067        -0.539631970529285
   1        -0.294970471126406        -0.268436986549121        -0.106017063232485
   1         0.093930341440048        -0.329033380183807         0.570419385369369
   6         0.495839234734744        -0.001943691465432        -0.852288592125600
 Velocity (bohr/fs)
   1         0.051181713202556         0.004029734912039        -0.021926319389237
   1        -0.016610914788130         0.051772469902094         0.023530535468054
   1         0.034947820650506         0.014547487772133         0.037404119471576
   1         0.009750262528077        -0.010627751593367         0.002060457756097
   6         0.012778280418106         0.014509445362033         0.016165396111103
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8460000000E+03, Etot,Ep,Ek (eV) =   -0.2193443635E+03  -0.2196600881E+03   0.3157245289E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8460000000E+03   0.48851E+03   0.30000E+03   0.43698E+03   0.10000E+03   0.36915E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.175682010621880         0.045213168551177         0.014855543733278     1  1  1
   1         0.044323639603573         0.120851721232349         0.085552403759897     1  1  1
   1         0.192586142371192         0.215545044242359         0.063584188571368     1  1  1
   1         0.186596256071335         0.082153962192547         0.191187353944570     1  1  1
   6         0.153886629941750         0.118279184205519         0.091997542812781     1  1  1
 Force (eV/Angstrom)
   1        -0.645587134334672         0.268359571584755         0.184265868100741
   1         0.077611237781120        -0.285626138412603        -0.459400435309484
   1        -0.259215601953347        -0.198082264619002        -0.131707523105558
   1         0.051918642019736        -0.282096173418795         0.382585233332170
   6         0.780592459720410         0.492141554243382         0.024680289187551
 Velocity (bohr/fs)
   1         0.066483163323579        -0.007547207307513        -0.032033421643860
   1        -0.024127231511113         0.058146315109120         0.032565973420202
   1         0.039959984268014         0.018766776078275         0.039554145573837
   1         0.008431176747944        -0.005100580372465        -0.006558696187321
   6         0.011809448149628         0.014137377268252         0.016793564177620
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8470000000E+03, Etot,Ep,Ek (eV) =   -0.2193437375E+03  -0.2196794908E+03   0.3357533428E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8470000000E+03   0.51950E+03   0.30000E+03   0.43780E+03   0.10000E+03   0.36967E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.179509124744120         0.044685351219675         0.013072218809224     1  1  1
   1         0.043009736922965         0.124065391778907         0.087495588929175     1  1  1
   1         0.194824793708474         0.216632941014876         0.065740338754406     1  1  1
   1         0.187017566579070         0.082019061731916         0.190657178209955     1  1  1
   6         0.154480206212736         0.119007534927660         0.092885228663847     1  1  1
 Force (eV/Angstrom)
   1        -0.198880055104886        -0.429676083042024        -0.529713096742946
   1        -0.550389166745209        -0.125357688316360        -0.343212604483921
   1        -0.175175265596644        -0.037299342150934        -0.166490317730568
   1        -0.028651680442012        -0.177181811213298         0.075375812952530
   6         0.959236798171681         0.766777076001780         0.962706981548530
 Velocity (bohr/fs)
   1         0.074120684237027        -0.006088230279930        -0.028909131598917
   1        -0.019851338539740         0.061863330537291         0.039824957491444
   1         0.043888697398628         0.020895611830365         0.042251103222650
   1         0.008220745948660        -0.000946783449885        -0.010700582470511
   6         0.010488889647351         0.013181837698318         0.016044121294362
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8480000000E+03, Etot,Ep,Ek (eV) =   -0.2193409920E+03  -0.2196558435E+03   0.3148515061E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8480000000E+03   0.48716E+03   0.30000E+03   0.43830E+03   0.10000E+03   0.37016E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.183526606009380         0.044568818007687         0.011795933008797     1  1  1
   1         0.042222664412268         0.127399054171645         0.089767295743972     1  1  1
   1         0.197231122065061         0.217756540559086         0.068055852761586     1  1  1
   1         0.187466302353483         0.082053758947523         0.190054853067712     1  1  1
   6         0.154996726215072         0.119674289826459         0.093695579483622     1  1  1
 Force (eV/Angstrom)
   1         0.203832088158417        -0.896679870667368        -1.009709089574442
   1        -0.974480867891020         0.037366747958681        -0.203536188290483
   1        -0.063204832417428         0.158182812398135        -0.197224414357399
   1        -0.116468927098354        -0.047491177093997        -0.257052401377052
   6         0.956419856635167         0.749551857706914         1.661573834578517
 Velocity (bohr/fs)
   1         0.074075897113876         0.005907583721860        -0.014986306307827
   1        -0.006060125659636         0.062659137237160         0.044769856939802
   1         0.046044652072415         0.019802318871623         0.045540608022350
   1         0.009533244159274         0.001085201532293        -0.009057465057629
   6         0.009034875311477         0.012030919551279         0.014052249776868
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8490000000E+03, Etot,Ep,Ek (eV) =   -0.2193389196E+03  -0.2196295777E+03   0.2906580836E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8490000000E+03   0.44973E+03   0.30000E+03   0.43841E+03   0.10000E+03   0.37061E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.187348980066640         0.045310582954821         0.011486136455180     1  1  1
   1         0.042368360844390         0.130696949272137         0.092233826532675     1  1  1
   1         0.199697949818464         0.218728728187932         0.070560149139503     1  1  1
   1         0.188026521689638         0.082133914515891         0.189698577390967     1  1  1
   6         0.155436416235952         0.120280832617649         0.094372454731959     1  1  1
 Force (eV/Angstrom)
   1         0.519088675438891        -1.100712075124231        -1.212369986327192
   1        -1.130039863134154         0.180017780114219        -0.052930567512570
   1         0.048779613530940         0.323552968996108        -0.210976566875727
   1        -0.172159191635032         0.056475122215665        -0.496242254164926
   6         0.740184714549006         0.543286415862121         1.966754689859863
 Velocity (bohr/fs)
   1         0.067537665054908         0.023972374099873         0.005110596953502
   1         0.012973557705441         0.060693070467274         0.047089390766037
   1         0.046175116479208         0.015445409389330         0.049232454869742
   1         0.012143651432171         0.001003949034138        -0.002244525777526
   6         0.007747125044423         0.011049634424313         0.011298289834957
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8500000000E+03, Etot,Ep,Ek (eV) =   -0.2193391859E+03  -0.2196323841E+03   0.2931981612E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8500000000E+03   0.45366E+03   0.30000E+03   0.43857E+03   0.10000E+03   0.37107E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.190674484651165         0.047105944819549         0.012336815296940     1  1  1
   1         0.043595726628074         0.133822532119019         0.094751022235516     1  1  1
   1         0.202118085933227         0.219391212290746         0.073266391390068     1  1  1
   1         0.188751531071928         0.082160012337431         0.189817302689667     1  1  1
   6         0.155816646619416         0.120843732771176         0.094891338983663     1  1  1
 Force (eV/Angstrom)
   1         0.721600815009697        -1.055630555765863        -1.144396827567466
   1        -1.004439743507360         0.283705192770275         0.093437009125038
   1         0.134286176049470         0.408364811680535        -0.201995110429741
   1        -0.162028093232249         0.091009564459357        -0.547657668522142
   6         0.316437044254226         0.277278832886071         1.793086532608539
 Velocity (bohr/fs)
   1         0.056316634742665         0.043474744524604         0.026425641580856
   1         0.032278194805518         0.056499072230584         0.046723042850080
   1         0.044519434868434         0.008825806606951         0.052967448794343
   1         0.015166104416846        -0.000329930355115         0.007196702479501
   6         0.006945132066694         0.010426812149660         0.008444509631516
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8510000000E+03, Etot,Ep,Ek (eV) =   -0.2193415485E+03  -0.2196606783E+03   0.3191298298E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8510000000E+03   0.49378E+03   0.30000E+03   0.43912E+03   0.10000E+03   0.37156E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.193309276004129         0.049911751763245         0.014282905915564     1  1  1
   1         0.045784537862919         0.136676553561822         0.097178780430559     1  1  1
   1         0.204409683891321         0.219662811332368         0.076165982501363     1  1  1
   1         0.189631633056045         0.082098996190884         0.190460243579792     1  1  1
   6         0.156171457358910         0.121384358891556         0.095266183142416     1  1  1
 Force (eV/Angstrom)
   1         0.788377439804856        -0.768757017566830        -0.807678494657957
   1        -0.613740099958650         0.335176510161461         0.221540934536646
   1         0.178254630085526         0.391190471927125        -0.171458438027971
   1        -0.080952487376638         0.048713072479857        -0.402126801481004
   6        -0.266570779000487         0.000611729962476         1.152388758390937
 Velocity (bohr/fs)
   1         0.042660105934659         0.059974850650468         0.044080579847926
   1         0.046913319237520         0.050901789105555         0.043874322778922
   1         0.041692756729824         0.001594477460742         0.056345033290480
   1         0.017363666724973        -0.001593608299090         0.015786732789300
   6         0.006907282766103         0.010215888724958         0.006208846320803
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8520000000E+03, Etot,Ep,Ek (eV) =   -0.2193440698E+03  -0.2196784111E+03   0.3343413225E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8520000000E+03   0.51732E+03   0.30000E+03   0.43990E+03   0.10000E+03   0.37208E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.195189435824243         0.053453409655061         0.017002102954668     1  1  1
   1         0.048560818511550         0.139209745474417         0.099394480585153     1  1  1
   1         0.206530657275514         0.219559964517777         0.079229692900420     1  1  1
   1         0.190589222416833         0.081991352098508         0.191488098534274     1  1  1
   6         0.156547681944911         0.121924935871173         0.095548454979167     1  1  1
 Force (eV/Angstrom)
   1         0.688012320261723        -0.242851153579617        -0.198417851089520
   1        -0.022105623838016         0.326534016871623         0.316459037211726
   1         0.175267414223155         0.275380128827698        -0.125537827074416
   1         0.043945409730096        -0.036472611935609        -0.138472586319894
   6        -0.881166429467756        -0.315716881861471         0.138632177283325
 Velocity (bohr/fs)
   1         0.029307357823282         0.069124026201591         0.053179905408093
   1         0.052664028174413         0.044917153998277         0.039008549321946
   1         0.038495436525396        -0.004434113072104         0.059031123661191
   1         0.017698365731643        -0.001704313338392         0.020676015856493
   6         0.007778433841502         0.010455058623707         0.005228940582646
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8530000000E+03, Etot,Ep,Ek (eV) =   -0.2193436561E+03  -0.2196489148E+03   0.3052587283E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8530000000E+03   0.47232E+03   0.30000E+03   0.44022E+03   0.10000E+03   0.37255E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.196411033177135         0.057227523638373         0.019911224717074     1  1  1
   1         0.051358258569316         0.141430380414630         0.101307267495053     1  1  1
   1         0.208483865436127         0.219193525014910         0.082413567573711     1  1  1
   1         0.191504747418303         0.081918619435180         0.192648498859534     1  1  1
   6         0.156994691343635         0.122490874643533         0.095819590380873     1  1  1
 Force (eV/Angstrom)
   1         0.420221983348910         0.465875344535919         0.627829338517462
   1         0.623853395235137         0.271159956883939         0.373724905782487
   1         0.132462504995020         0.085407192531225        -0.069129764964087
   1         0.171287746710145        -0.113326834757780         0.132784147729496
   6        -1.345908410339340        -0.702195480103150        -1.073087329459376
 Velocity (bohr/fs)
   1         0.019284277262339         0.067106953254371         0.049296226732688
   1         0.047221707565467         0.039511496701598         0.032766395257627
   1         0.035712268957592        -0.007697141815724         0.060791734166795
   1         0.015751756373534        -0.000349498821913         0.020727463170541
   6         0.009468819608710         0.011227670544140         0.005938207133145
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8540000000E+03, Etot,Ep,Ek (eV) =   -0.2193393118E+03  -0.2195814959E+03   0.2421841617E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8540000000E+03   0.37472E+03   0.30000E+03   0.43957E+03   0.10000E+03   0.37292E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.197230395834537         0.060555703723003         0.022219390906460     1  1  1
   1         0.053558548810064         0.143391462197207         0.102862326514382     1  1  1
   1         0.210310281050249         0.218745334110542         0.085663612964056     1  1  1
   1         0.192256316517013         0.081954362736166         0.193681798763244     1  1  1
   6         0.157549818654686         0.123113221347347         0.096176927756587     1  1  1
 Force (eV/Angstrom)
   1         0.091947149220073         1.144203128559684         1.434558103046445
   1         1.089722482700973         0.208604489480351         0.404432233822121
   1         0.066633877063345        -0.136005848356534        -0.006192345004292
   1         0.267977229286179        -0.141665908278416         0.325853226869064
   6        -1.515028278756470        -1.068923683110704        -2.164626619550751
 Velocity (bohr/fs)
   1         0.014652122798393         0.052545099147616         0.030643604803079
   1         0.031723803362460         0.035172416346010         0.025728594971244
   1         0.033911603637757        -0.007239518006427         0.061472961569496
   1         0.011778960884648         0.001956703754186         0.016579460046216
   6         0.011640316755412         0.012571978589839         0.008395684304488
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8550000000E+03, Etot,Ep,Ek (eV) =   -0.2193363065E+03  -0.2195407422E+03   0.2044356591E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8550000000E+03   0.31632E+03   0.30000E+03   0.43834E+03   0.10000E+03   0.37324E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.197961747071705         0.062788657438636         0.023154404179987     1  1  1
   1         0.054715761324354         0.145152868649531         0.104030264719321     1  1  1
   1         0.212072915000602         0.218427327425863         0.088919585640705     1  1  1
   1         0.192751378951409         0.082125708042130         0.194403193343868     1  1  1
   6         0.158226649414024         0.123821435556088         0.096708151341256     1  1  1
 Force (eV/Angstrom)
   1        -0.067330420243894         1.433405232456398         1.801518074514378
   1         1.168589691228853         0.186818407346845         0.428946486611344
   1         0.003857439207092        -0.333544799303594         0.063035982808863
   1         0.315602767684049        -0.101781442040328         0.396040213666021
   6        -1.422782817301062        -1.180917030077447        -2.693847537916795
 Velocity (bohr/fs)
   1         0.014429484447576         0.029232721816529         0.001375920051426
   1         0.011299201112455         0.031596136909768         0.018191360267836
   1         0.033274066846553        -0.002992813177306         0.060958856962522
   1         0.006500953062358         0.004158487615815         0.010050519291246
   6         0.013870162818399         0.014279644022577         0.012083344646807
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8560000000E+03, Etot,Ep,Ek (eV) =   -0.2193393472E+03  -0.2195684818E+03   0.2291345786E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8560000000E+03   0.35453E+03   0.30000E+03   0.43750E+03   0.10000E+03   0.37359E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.198757546700812         0.063649561761236         0.022365012013444     1  1  1
   1         0.054754404755562         0.146735453316778         0.104787617171347     1  1  1
   1         0.213831856626550         0.218428588404697         0.092115220542668     1  1  1
   1         0.192944347758660         0.082394478111594         0.194745499916110     1  1  1
   6         0.159017773469042         0.124624513785993         0.097455773879739     1  1  1
 Force (eV/Angstrom)
   1         0.088663119026876         1.138178015306948         1.468944012690448
   1         0.833070930098625         0.223182216359005         0.454983282836344
   1        -0.026117920519593        -0.451039871725574         0.138742314820959
   1         0.310039506201215         0.007423101088796         0.332225005157484
   6        -1.210204313400139        -0.913781119954594        -2.393281149333531
 Velocity (bohr/fs)
   1         0.014236547486693         0.005974836748787        -0.028202757367932
   1        -0.006804195974126         0.027888013755619         0.010196932320131
   1         0.033475394848036         0.004103118918449         0.059133935891225
   1         0.000842526055493         0.005011882290454         0.003463950968807
   6         0.015868642569248         0.015869553744569         0.015944557469646
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8570000000E+03, Etot,Ep,Ek (eV) =   -0.2193434838E+03  -0.2196212249E+03   0.2777411276E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8570000000E+03   0.42974E+03   0.30000E+03   0.43742E+03   0.10000E+03   0.37402E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.199468478369421         0.063421006927622         0.020169552884554     1  1  1
   1         0.053995636235066         0.148104408915597         0.105109461559832     1  1  1
   1         0.215615798214954         0.218861582830725         0.095178051890877     1  1  1
   1         0.192840548069001         0.082656142820263         0.194769802126182     1  1  1
   6         0.159906114216407         0.125500996793114         0.098395650630686     1  1  1
 Force (eV/Angstrom)
   1         0.424910712697143         0.460658822485152         0.649383077416478
   1         0.256293536558129         0.289405921673436         0.467276347749171
   1        -0.005706352708093        -0.457429878659510         0.216799246216871
   1         0.257546098696861         0.171832607244668         0.151861895029843
   6        -0.939628096130489        -0.466115556594854        -1.482285759379870
 Velocity (bohr/fs)
   1         0.009591688658022        -0.008485345882977        -0.047361308054729
   1        -0.016656614162190         0.023252069727046         0.001855841861779
   1         0.033763219591698         0.012319491093199         0.055918350795695
   1        -0.004290825461051         0.003390659774799        -0.000914222476345
   6         0.017500400084532         0.016916917605255         0.018886175337737
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8580000000E+03, Etot,Ep,Ek (eV) =   -0.2193433286E+03  -0.2196389076E+03   0.2955790247E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8580000000E+03   0.45734E+03   0.30000E+03   0.43762E+03   0.10000E+03   0.37448E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.199772687310745         0.062751511428051         0.017352507035427     1  1  1
   1         0.052991544631251         0.149196346396871         0.104984031015319     1  1  1
   1         0.217405201899905         0.219732427191412         0.098033363922534     1  1  1
   1         0.192490226348870         0.082753330087986         0.194648742776117     1  1  1
   6         0.160869936049510         0.126414923240290         0.099454600596829     1  1  1
 Force (eV/Angstrom)
   1         0.708777836836587        -0.231052069536596        -0.224813410606177
   1        -0.336811508882361         0.341501974742828         0.445917064437110
   1         0.068852744175983        -0.348043787340556         0.289049208949505
   1         0.176731574065630         0.357339182513458        -0.090299224874748
   6        -0.624184124344313        -0.124717036936526        -0.413904593062928
 Velocity (bohr/fs)
   1        -0.000661604915345        -0.010561952765332        -0.051201196389089
   1        -0.015928394398030         0.017546019434510        -0.006403252003341
   1         0.033192111689016         0.019604347208674         0.051343361733144
   1        -0.008218514836606        -0.001395269935231        -0.001471006904061
   6         0.018687358813007         0.017365369084773         0.020325414435766
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8590000000E+03, Etot,Ep,Ek (eV) =   -0.2193406175E+03  -0.2196200755E+03   0.2794580180E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8590000000E+03   0.43240E+03   0.30000E+03   0.43757E+03   0.10000E+03   0.37491E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.199398457120687         0.062303177986905         0.014750651626925     1  1  1
   1         0.052309847571466         0.149961399640140         0.104431770552963     1  1  1
   1         0.219128700030922         0.220936417585304         0.100611999280550     1  1  1
   1         0.191970737917584         0.082508473809772         0.194614117460109     1  1  1
   6         0.161883899098698         0.127338868308021         0.100546799854053     1  1  1
 Force (eV/Angstrom)
   1         0.826087615601264        -0.732193093429918        -0.888757598209548
   1        -0.781180387868652         0.349024691302215         0.382974114844543
   1         0.173855875147650        -0.161946037163648         0.344045334671623
   1         0.097126025927144         0.511644838593951        -0.304353433132980
   6        -0.319176696015855         0.027728706056991         0.472865082897271
 Velocity (bohr/fs)
   1        -0.014543218243748        -0.001850181403538        -0.041129849657331
   1        -0.005817064319987         0.011300765718126        -0.013899900536172
   1         0.030997009050169         0.024216791598469         0.045617534989887
   1        -0.010695334745547        -0.009254525709354         0.002098306346679
   6         0.019403384909471         0.017438984794121         0.020280662471862
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8600000000E+03, Etot,Ep,Ek (eV) =   -0.2193386338E+03  -0.2196035757E+03   0.2649418854E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8600000000E+03   0.40994E+03   0.30000E+03   0.43729E+03   0.10000E+03   0.37532E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.198233499377867         0.062555696661180         0.012999511212038     1  1  1
   1         0.052375893057023         0.150392367933102         0.103512928896454     1  1  1
   1         0.220685784057561         0.222295422037303         0.102861315907252     1  1  1
   1         0.191358280867304         0.081773873267796         0.194870817956050     1  1  1
   6         0.162923501870301         0.128260585906343         0.101601013476309     1  1  1
 Force (eV/Angstrom)
   1         0.773885525916572        -0.994615788997977        -1.263386567434303
   1        -0.996171441407878         0.301187098368781         0.283380939071733
   1         0.273849780679309         0.043909658932977         0.371558587080952
   1         0.049490229251637         0.574207881039770        -0.388400412477826
   6        -0.102033536507999         0.068808107334370         1.000540538607918
 Velocity (bohr/fs)
   1        -0.029013677821232         0.013767404593880        -0.021665450946035
   1         0.010257641644212         0.005420127365464        -0.019926541622660
   1         0.026947874457129         0.025284334918752         0.039145477831861
   1        -0.012021359876165        -0.019075182993422         0.008363703096119
   6         0.019723090277846         0.017365711793837         0.019162323811930
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8610000000E+03, Etot,Ep,Ek (eV) =   -0.2193389173E+03  -0.2196200789E+03   0.2811616588E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8610000000E+03   0.43503E+03   0.30000E+03   0.43727E+03   0.10000E+03   0.37576E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.196327781700544         0.063760257339136         0.012457679047019     1  1  1
   1         0.053395469610133         0.150535041216286         0.102322836210128     1  1  1
   1         0.221980740238664         0.223612396350494         0.104754978234432     1  1  1
   1         0.190698451980039         0.080489643383876         0.195499293675164     1  1  1
   6         0.163971301078503         0.129176776093693         0.102574852867003     1  1  1
 Force (eV/Angstrom)
   1         0.580990345025303        -1.024545641724718        -1.339243275446217
   1        -0.954495798228913         0.197643058263573         0.157833386036978
   1         0.335634951495925         0.214132091192665         0.368034942426840
   1         0.045493544074830         0.507030114200512        -0.289514400090130
   6        -0.004908565502819         0.101695317803141         1.104653233393142
 Velocity (bohr/fs)
   1        -0.041267431346354         0.032029082309276         0.001873225397513
   1         0.027899844946143         0.000908613121712        -0.023916967393455
   1         0.021435579312181         0.022950556546102         0.032456454125902
   1        -0.012880411079446        -0.028854103837632         0.014494892825302
   6         0.019804261060221         0.017236296940793         0.017564447743376
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8620000000E+03, Etot,Ep,Ek (eV) =   -0.2193413962E+03  -0.2196650650E+03   0.3236687882E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8620000000E+03   0.50080E+03   0.30000E+03   0.43790E+03   0.10000E+03   0.37626E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.193865942535591         0.065945508748528         0.013197764850201     1  1  1
   1         0.055328685482368         0.150488531404567         0.100981666077864     1  1  1
   1         0.222954428071464         0.224724404336581         0.106296359079769     1  1  1
   1         0.189995076865843         0.078720086430760         0.196404891346901     1  1  1
   6         0.165019494595746         0.130084797013825         0.103459954569068     1  1  1
 Force (eV/Angstrom)
   1         0.274986623155054        -0.829333468522939        -1.108936529657640
   1        -0.664338509706023         0.044877325937439         0.018201060197464
   1         0.338707312949077         0.309732298642674         0.335205469108323
   1         0.071871480428676         0.319022920737685        -0.039225818776818
   6        -0.015233224176385         0.154637194588355         0.794600282721161
 Velocity (bohr/fs)
   1        -0.049009048874734         0.048795915470571         0.024015026399599
   1         0.042540888478534        -0.001284787083099        -0.025509056205686
   1         0.015336700383636         0.018212627964373         0.026096214891686
   1        -0.013941882549697        -0.036325083656451         0.017468081515267
   6         0.019819549003846         0.017041736424516         0.016122883654655
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8630000000E+03, Etot,Ep,Ek (eV) =   -0.2193441108E+03  -0.2197013839E+03   0.3572730468E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8630000000E+03   0.55280E+03   0.30000E+03   0.43905E+03   0.10000E+03   0.37681E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.191140887344320         0.068924594627297         0.014999319983880     1  1  1
   1         0.057897803351032         0.150399065207298         0.099623073968178     1  1  1
   1         0.223603906704643         0.225539937883525         0.107516882675518     1  1  1
   1         0.189222906676211         0.076645162094541         0.197348035805565     1  1  1
   6         0.166068911810221         0.130980395802913         0.104281225387068     1  1  1
 Force (eV/Angstrom)
   1        -0.117913329548325        -0.408552199326395        -0.555699488672751
   1        -0.168281016053209        -0.143042803946660        -0.122373220042040
   1         0.273212642541010         0.307143055538014         0.277717645948568
   1         0.098346560659419         0.065695246047680         0.260456670034057
   6        -0.078095650017676         0.181440430444977         0.136353885985626
 Velocity (bohr/fs)
   1        -0.050429649437867         0.059991587481145         0.039070309259924
   1         0.050071256881777        -0.000396959941145        -0.024566903497609
   1         0.009802380618634         0.012633490636761         0.020552822361907
   1        -0.015481366694154        -0.039804547490394         0.015467227871328
   6         0.019890387126476         0.016786648079985         0.015416274407145
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8640000000E+03, Etot,Ep,Ek (eV) =   -0.2193442802E+03  -0.2196893102E+03   0.3450299961E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8640000000E+03   0.53385E+03   0.30000E+03   0.44000E+03   0.10000E+03   0.37735E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.188528698290672         0.072294744933916         0.017332788305037     1  1  1
   1         0.060627999092656         0.150446518973686         0.098381616984331     1  1  1
   1         0.223991867358203         0.226061475403818         0.108471576121543     1  1  1
   1         0.188356599576929         0.074507354548171         0.198041872247250     1  1  1
   6         0.167124602511493         0.131861419335318         0.105091542787007     1  1  1
 Force (eV/Angstrom)
   1        -0.543662911231593         0.188179541004556         0.270225236558461
   1         0.413040991109470        -0.337579216673733        -0.250959713457788
   1         0.145503776155877         0.208290497534271         0.202289922618993
   1         0.100379095627836        -0.184313711381816         0.505644671407585
   6        -0.109424342072498         0.131880827011962        -0.733716048211161
 Velocity (bohr/fs)
   1        -0.044446228840851         0.061984679465929         0.041652192366858
   1         0.047857601393862         0.003949876478146        -0.021190409865955
   1         0.006015430166807         0.007971812136623         0.016211543163149
   1        -0.017278679100027        -0.038731739664300         0.008538462502759
   6         0.020032717828628         0.016548832185924         0.015869681934744
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8650000000E+03, Etot,Ep,Ek (eV) =   -0.2193404947E+03  -0.2196296105E+03   0.2891157578E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8650000000E+03   0.44734E+03   0.30000E+03   0.44007E+03   0.10000E+03   0.37779E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.186436901063759         0.075484770584108         0.019407598178877     1  1  1
   1         0.062962833754024         0.150817102130738         0.097380377571014     1  1  1
   1         0.224240552415973         0.226383638145614         0.109232638513864     1  1  1
   1         0.187394210034168         0.072545971302551         0.198251707759689     1  1  1
   6         0.168189083358760         0.132731848774112         0.105960800191158     1  1  1
 Force (eV/Angstrom)
   1        -0.909600939930405         0.794521849345796         1.142632816228728
   1         0.890288649915264        -0.496089207342986        -0.358266058306609
   1        -0.032497226654169         0.026569538837324         0.113736664964524
   1         0.065712859589656        -0.368840035523967         0.618331863818893
   6        -0.021589354426980         0.053711159682031        -1.528682087992228
 Velocity (bohr/fs)
   1        -0.031302635821715         0.053096942305346         0.028874037027209
   1         0.036070041717269         0.011489731315531        -0.015680456807921
   1         0.004993377568471         0.005847693565822         0.013353338958108
   1        -0.018780846143806        -0.033728912599878        -0.001626993777092
   6         0.020132159339939         0.016407964871002         0.017586878654333
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8660000000E+03, Etot,Ep,Ek (eV) =   -0.2193376487E+03  -0.2195794178E+03   0.2417691528E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8660000000E+03   0.37408E+03   0.30000E+03   0.43941E+03   0.10000E+03   0.37817E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.185215769988521         0.077914283298765         0.020388684780005     1  1  1
   1         0.064445487905596         0.151662539767466         0.096722068905202     1  1  1
   1         0.224520343680904         0.226680368637821         0.109884832654140     1  1  1
   1         0.186368920421649         0.070937640170464         0.197869678641502     1  1  1
   6         0.169255298496348         0.133597963551960         0.106952857865146     1  1  1
 Force (eV/Angstrom)
   1        -1.088755837410276         1.073952397077532         1.573178150081308
   1         1.036133277975958        -0.568715591121178        -0.441506978199268
   1        -0.212570604469017        -0.167123974687722         0.025375499950224
   1        -0.004485949222077        -0.455888730574308         0.572422227817352
   6         0.267363944878727         0.124766240461562        -1.735882161297212
 Velocity (bohr/fs)
   1        -0.013229119324764         0.036198107973171         0.004311729205718
   1         0.018647117598503         0.021120027221292        -0.008447158263333
   1         0.007209817364858         0.007118894456406         0.012095182238536
   1        -0.019334593896526        -0.026269909718809        -0.012396398901856
   6         0.019945612456909         0.016272497642160         0.020064735637179
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8670000000E+03, Etot,Ep,Ek (eV) =   -0.2193397717E+03  -0.2195832548E+03   0.2434830620E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8670000000E+03   0.37673E+03   0.30000E+03   0.43879E+03   0.10000E+03   0.37854E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.185036791370979         0.079315813345862         0.019863931945726     1  1  1
   1         0.064936359689587         0.153052349549585         0.096486368841438     1  1  1
   1         0.225003606624488         0.227137069487913         0.110512737473771     1  1  1
   1         0.185347924740648         0.069765683792641         0.196939729401042     1  1  1
   6         0.170300036071770         0.134454055756694         0.108084360358621     1  1  1
 Force (eV/Angstrom)
   1        -1.057081579917195         0.881758404007926         1.292306099085627
   1         0.804124385552547        -0.538921958249205        -0.501398107573138
   1        -0.359391803914143        -0.311256661566065        -0.061962867781143
   1        -0.102486239118921        -0.421345698789306         0.361716703791987
   6         0.708874304762606         0.395182694248543        -1.093086181355980
 Velocity (bohr/fs)
   1         0.006178239962426         0.018510289747979        -0.021604252082663
   1         0.002003479376562         0.031137710624067         0.000080653594890
   1         0.012382753519584         0.011445459371737         0.012426085310285
   1        -0.018367117201364        -0.018336035692623        -0.020844928004528
   6         0.019204631860702         0.015877848004349         0.022211968292692
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8680000000E+03, Etot,Ep,Ek (eV) =   -0.2193431704E+03  -0.2196118885E+03   0.2687181141E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8680000000E+03   0.41578E+03   0.30000E+03   0.43856E+03   0.10000E+03   0.37896E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.185869646746554         0.079873327998271         0.018102189208862     1  1  1
   1         0.064657527031220         0.154958013138405         0.096730604914077     1  1  1
   1         0.225830877874485         0.227891703890855         0.111199952886948     1  1  1
   1         0.184425028451915         0.068997037725950         0.195663546469892     1  1  1
   6         0.171287829200346         0.135278402615637         0.109303671350069     1  1  1
 Force (eV/Angstrom)
   1        -0.874582283164432         0.369921716610131         0.494622596711916
   1         0.316664077464886        -0.425371535509001        -0.532717929787860
   1        -0.421456242197393        -0.321995625252922        -0.140852065584559
   1        -0.212244380773986        -0.274079996840754         0.026561602325535
   6         1.184780062489334         0.652726790955266         0.154723243710182
 Velocity (bohr/fs)
   1         0.023648573134078         0.007189858098631        -0.037765573038248
   1        -0.008133143375505         0.039858963287734         0.009433394543319
   1         0.019444890873150         0.017172712774297         0.014260381911161
   1        -0.015520633973129        -0.012046474226477        -0.024356590411659
   6         0.017767317616385         0.015082467782971         0.022924200915467
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8690000000E+03, Etot,Ep,Ek (eV) =   -0.2193431574E+03  -0.2196145885E+03   0.2714311441E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8690000000E+03   0.41998E+03   0.30000E+03   0.43837E+03   0.10000E+03   0.37938E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.187539648564463         0.080076755156612         0.015866995825779     1  1  1
   1         0.064075584864501         0.157270840552145         0.097484756323755     1  1  1
   1         0.227061565247295         0.228954551137021         0.112021991298338     1  1  1
   1         0.183705291581902         0.068490739866725         0.194361938885947     1  1  1
   6         0.172180447987235         0.136050315402977         0.110510553298078     1  1  1
 Force (eV/Angstrom)
   1        -0.633158409418899        -0.165238272989367        -0.370302378891452
   1        -0.216901120695894        -0.270234403712507        -0.527985114568913
   1        -0.378160282366445        -0.168833881976274        -0.208630240735373
   1        -0.312602390254638        -0.064801067765597        -0.345138585303791
   6         1.534299999986796         0.668208459115149         1.458492882359465
 Velocity (bohr/fs)
   1         0.037284865006239         0.005338662337754        -0.038889948591783
   1        -0.009035418417376         0.046150154910998         0.019026593409469
   1         0.026676773894144         0.021611867632271         0.017421165961480
   1        -0.010773820550163        -0.008981569810451        -0.021475319948500
   6         0.015703491940051         0.014079856597117         0.021699743824849
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8700000000E+03, Etot,Ep,Ek (eV) =   -0.2193407985E+03  -0.2195884479E+03   0.2476493912E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8700000000E+03   0.38318E+03   0.30000E+03   0.43782E+03   0.10000E+03   0.37976E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.189815706919396         0.080438347687191         0.013986254305082     1  1  1
   1         0.063701259528152         0.159842335187963         0.098744292839872     1  1  1
   1         0.228654226034281         0.230179005457058         0.113043729688971     1  1  1
   1         0.183284776390516         0.068046469314003         0.193390696488173     1  1  1
   6         0.172949815212869         0.136768550463776         0.111600273331967     1  1  1
 Force (eV/Angstrom)
   1        -0.389328174585690        -0.550963519419814        -1.015110728588958
   1        -0.630264841192488        -0.114002799404780        -0.484593346871264
   1        -0.255763187272591         0.096160265335777        -0.266341473136146
   1        -0.382854428022469         0.109046136046762        -0.627997610507234
   6         1.654443327418519         0.456467097832988         2.401278142869403
 Velocity (bohr/fs)
   1         0.046532426979887         0.011816126751030        -0.026360010526139
   1        -0.001373489295680         0.049625268818597         0.028184544449448
   1         0.032410097601021         0.022269141560600         0.021716899938306
   1        -0.004483977604913        -0.009381730572811        -0.012674092215694
   6         0.013283184261306         0.013226209687633         0.018770115287401
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8710000000E+03, Etot,Ep,Ek (eV) =   -0.2193389326E+03  -0.2195682346E+03   0.2293020349E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8710000000E+03   0.35479E+03   0.30000E+03   0.43699E+03   0.10000E+03   0.38012E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.192464428547447         0.081327320155618         0.013077172457089     1  1  1
   1         0.063930221017626         0.162522952818580         0.100467680046908     1  1  1
   1         0.230491702256505         0.231311415580032         0.114320409005088     1  1  1
   1         0.183230727829567         0.067497820263570         0.193020570732652     1  1  1
   6         0.173586279666478         0.137450117153024         0.112497096748426     1  1  1
 Force (eV/Angstrom)
   1        -0.173311644473095        -0.745407722941886        -1.353526044557258
   1        -0.841183495264432         0.014342767143302        -0.405032060558531
   1        -0.106373394384420         0.376422044664309        -0.312900786256494
   1        -0.409584206439582         0.143707984447805        -0.711295045697962
   6         1.528129257687149         0.205589064412065         2.788781616269590
 Velocity (bohr/fs)
   1         0.051621047874266         0.023540753354582        -0.004937611743219
   1         0.011934567646362         0.050526612991764         0.036230484823862
   1         0.035685329309864         0.017995017804121         0.026955676441867
   1         0.002682987220973        -0.011667686623417        -0.000561276230762
   6         0.010867560275613         0.012723698369311         0.014830776118822
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8720000000E+03, Etot,Ep,Ek (eV) =   -0.2193391225E+03  -0.2195826076E+03   0.2434850908E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8720000000E+03   0.37674E+03   0.30000E+03   0.43639E+03   0.10000E+03   0.38049E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.195279043344589         0.082929793726641         0.013463679983152     1  1  1
   1         0.064964359771683         0.165189841613480         0.102578762219934     1  1  1
   1         0.232430998639487         0.232083516122567         0.115896595623217     1  1  1
   1         0.183568731529288         0.066811614541533         0.193331293570131     1  1  1
   6         0.174099988259556         0.138115168706272         0.113169895079692     1  1  1
 Force (eV/Angstrom)
   1         0.001514529482137        -0.759963236685608        -1.385902246450972
   1        -0.823486688354383         0.098037362635173        -0.296116953217219
   1         0.021410315959558         0.584583384782961        -0.346698029073851
   1        -0.390596545760305         0.001148854439931        -0.568920744198972
   6         1.191150140375340         0.068576294576649         2.600595479909312
 Velocity (bohr/fs)
   1         0.053174813461635         0.037155612913877         0.019838295627855
   1         0.026990159504015         0.049510225851834         0.042571809061349
   1         0.036453751453975         0.009303503015711         0.032921212829271
   1         0.009919973223378        -0.012977799260469         0.011017237406402
   6         0.008803583300351         0.012515602434495         0.010740151872764
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8730000000E+03, Etot,Ep,Ek (eV) =   -0.2193410837E+03  -0.2196286069E+03   0.2875232095E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8730000000E+03   0.44488E+03   0.30000E+03   0.43647E+03   0.10000E+03   0.38094E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.198092208440552         0.085259700876118         0.015176767246048     1  1  1
   1         0.066786736482001         0.167762889461763         0.104973286281360     1  1  1
   1         0.234349801159079         0.232296055935095         0.117804640120462     1  1  1
   1         0.184280612581621         0.066124309140912         0.194186584924654     1  1  1
   6         0.174518010797434         0.138774711470253         0.113633785470466     1  1  1
 Force (eV/Angstrom)
   1         0.117668009061769        -0.608015251846373        -1.120381387235980
   1        -0.587340268544708         0.126856926805006        -0.168284770815979
   1         0.100229691430206         0.676330856691339        -0.368458387918903
   1        -0.333234380909544        -0.259664142928180        -0.275162072911014
   6         0.697777850590273         0.053111255474478         1.919956095298026
 Velocity (bohr/fs)
   1         0.052096904050790         0.049527868989620         0.042505598640562
   1         0.039749945228459         0.047476239380371         0.046771946051750
   1         0.035353616230287        -0.002100443768432         0.039389222669646
   1         0.016466436969246        -0.010639738117342         0.018651281983833
   6         0.007369856451959         0.012423239618941         0.007308980227305
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8740000000E+03, Etot,Ep,Ek (eV) =   -0.2193430604E+03  -0.2196751597E+03   0.3320992269E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8740000000E+03   0.51385E+03   0.30000E+03   0.43725E+03   0.10000E+03   0.38145E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.200792742218617         0.088171597639112         0.017962278808447     1  1  1
   1         0.069171312799739         0.170214510399161         0.107528891809789     1  1  1
   1         0.236172664244256         0.231861214727657         0.120065371419774     1  1  1
   1         0.185311464166300         0.065685553153694         0.195305260245256     1  1  1
   6         0.174879980275613         0.139429987764079         0.113943444233598     1  1  1
 Force (eV/Angstrom)
   1         0.149550660880045        -0.281389692480118        -0.527970855026050
   1        -0.164450021933422         0.093357577395286        -0.033063960247232
   1         0.102046731487611         0.611964690992263        -0.378081199402724
   1        -0.250507742320713        -0.508229529150219         0.031611080152071
   6         0.166302232685462         0.077372670334533         0.909791259279072
 Velocity (bohr/fs)
   1         0.049680127880364         0.057571815454048         0.057413607951569
   1         0.046549278746514         0.045484577771363         0.048592982041806
   1         0.033524190019711        -0.013752032262551         0.046141067835672
   1         0.021745911092084        -0.003694762571642         0.020854003207285
   6         0.006714005715203         0.012324200212140         0.005161156289162
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8750000000E+03, Etot,Ep,Ek (eV) =   -0.2193435482E+03  -0.2196878428E+03   0.3442946488E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8750000000E+03   0.53272E+03   0.30000E+03   0.43820E+03   0.10000E+03   0.38199E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.203350126740044         0.091352839419155         0.021253161828110     1  1  1
   1         0.071713299979157         0.172576769860474         0.110116146020364     1  1  1
   1         0.237897848632000         0.230840603520347         0.122688000435385     1  1  1
   1         0.186582100696658         0.065733272310562         0.196393677574361     1  1  1
   6         0.175228590560793         0.140079048648653         0.114180018728252     1  1  1
 Force (eV/Angstrom)
   1         0.083882949624794         0.169222887481706         0.314208909827068
   1         0.331205003636349         0.019807625149403         0.092232809745712
   1         0.049370737060410         0.437659796252771        -0.379452669707720
   1        -0.154891486477327        -0.668839768766482         0.273911688123863
   6        -0.305158419090914         0.038040095243263        -0.299821752607885
 Velocity (bohr/fs)
   1         0.047568910174777         0.058586273244336         0.059346911397071
   1         0.045041115165851         0.044461090284912         0.048057847780676
   1         0.032154741807680        -0.023245034563708         0.052992347364739
   1         0.025412418360762         0.006950874691520         0.018090797529880
   6         0.006819399802996         0.012236600059330         0.004698179583540
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8760000000E+03, Etot,Ep,Ek (eV) =   -0.2193410488E+03  -0.2196609685E+03   0.3199196851E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8760000000E+03   0.49500E+03   0.30000E+03   0.43877E+03   0.10000E+03   0.38248E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.205827218858797         0.094372101770910         0.024243285415443     1  1  1
   1         0.073938259137525         0.174920069547224         0.112615115377665     1  1  1
   1         0.239575775560176         0.229401066217187         0.125673839932840     1  1  1
   1         0.188000998699205         0.066421202049889         0.197219907800387     1  1  1
   6         0.175601714468852         0.140725053741575         0.114440678147047     1  1  1
 Force (eV/Angstrom)
   1        -0.040950094731533         0.619702876921569         1.190946812050631
   1         0.734488274821557        -0.051334036002383         0.198042145236416
   1        -0.041136761084667         0.187340347338553        -0.368389333281422
   1        -0.057574508592829        -0.683036806602794         0.392924590460954
   6        -0.588655425014200        -0.075249746328811        -1.414400826312442
 Velocity (bohr/fs)
   1         0.047180617318379         0.051451079479394         0.045733998488677
   1         0.035402783679053         0.044746221104945         0.045432546209401
   1         0.032080272172268        -0.028897654022795         0.059755971824293
   1         0.027334000988291         0.019177502020446         0.012059804156511
   6         0.007497818944375         0.012264842785382         0.005999302202969
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8770000000E+03, Etot,Ep,Ek (eV) =   -0.2193384692E+03  -0.2196321505E+03   0.2936812435E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8770000000E+03   0.45440E+03   0.30000E+03   0.43892E+03   0.10000E+03   0.38294E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.208343508234090         0.096798187164128         0.026093439778715     1  1  1
   1         0.075460169242604         0.177312505954941         0.114924519635709     1  1  1
   1         0.241293078421131         0.227782207530209         0.129012300133556     1  1  1
   1         0.189475006776545         0.067762931715921         0.197670032279315     1  1  1
   6         0.176022125543812         0.141377103707547         0.114814957529399     1  1  1
 Force (eV/Angstrom)
   1        -0.096814317088511         0.857649761415115         1.695451390846298
   1         0.880686465283854        -0.063947999255277         0.282618473781756
   1        -0.132385281153580        -0.076293209194926        -0.333926370874741
   1         0.032488958246844        -0.534298048289298         0.369921749923752
   6        -0.677487230419385        -0.182924969288807        -2.016858091659825
 Velocity (bohr/fs)
   1         0.048426584704161         0.038089622914904         0.019628867448840
   1         0.020794837969979         0.045788853626653         0.041085360698904
   1         0.033649638327770        -0.029901985334368         0.066107847830151
   1         0.027560879448211         0.030187308593367         0.005160477632882
   6         0.008458841666084         0.012460801563656         0.008603683131205
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8780000000E+03, Etot,Ep,Ek (eV) =   -0.2193400181E+03  -0.2196367595E+03   0.2967413799E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8780000000E+03   0.45914E+03   0.30000E+03   0.43913E+03   0.10000E+03   0.38339E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.210952467862002         0.098403333852826         0.026320715280481     1  1  1
   1         0.076139090008183         0.179766153115610         0.116963402692468     1  1  1
   1         0.243137099910245         0.226236376378639         0.132670393236471     1  1  1
   1         0.190917916561208         0.069616089201703         0.197766069232286     1  1  1
   6         0.176496959716524         0.142043848184409         0.115351252755219     1  1  1
 Force (eV/Angstrom)
   1         0.045022050068602         0.743534490682174         1.524114413667553
   1         0.714537708676071         0.012560121704412         0.350025608438449
   1        -0.179835000691263        -0.287227039597609        -0.260502090299865
   1         0.108493141237273        -0.233200315091979         0.209401325773892
   6        -0.680998406951728        -0.232319463511474        -1.827105155372764
 Velocity (bohr/fs)
   1         0.048895003758763         0.023608209824370        -0.009489494367580
   1         0.006367328952912         0.046253615306444         0.035363608013720
   1         0.036473417584102        -0.026614239478360         0.071483971213681
   1         0.026285810686870         0.037128708892473        -0.000079029788621
   6         0.009489954202279         0.012775978793703         0.011521313309730
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8790000000E+03, Etot,Ep,Ek (eV) =   -0.2193429248E+03  -0.2196532567E+03   0.3103318861E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8790000000E+03   0.48017E+03   0.30000E+03   0.43954E+03   0.10000E+03   0.38387E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.213518332575042         0.099296772488882         0.025089114946694     1  1  1
   1         0.076134058317548         0.182207777781195         0.118667242725295     1  1  1
   1         0.245153258697282         0.224965477727956         0.136577837832450     1  1  1
   1         0.192256977172440         0.071692465037421         0.197661668126694     1  1  1
   6         0.177026499042641         0.142729255071874         0.116034320817499     1  1  1
 Force (eV/Angstrom)
   1         0.356065696763449         0.368649646002443         0.808958442601269
   1         0.323766819555872         0.158761017656797         0.399359627241865
   1        -0.145604751436684        -0.393141093799983        -0.135672898699657
   1         0.168408293027119         0.170868905475027        -0.045936982336502
   6        -0.695835890123982        -0.299752882714446        -1.033024026139164
 Velocity (bohr/fs)
   1         0.045267490348099         0.013549406226363        -0.030590246362665
   1        -0.003023293498816         0.044704154532657         0.028586026265948
   1         0.039416756228904        -0.020460861451777         0.075067052713718
   1         0.023781461765319         0.037692445945218        -0.001557432214693
   6         0.010534993667492         0.013179830296629         0.013692197545135
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8800000000E+03, Etot,Ep,Ek (eV) =   -0.2193428210E+03  -0.2196397533E+03   0.2969322702E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8800000000E+03   0.45943E+03   0.30000E+03   0.43974E+03   0.10000E+03   0.38433E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.215743372717289         0.099837341251446         0.023083183031700     1  1  1
   1         0.075819118404035         0.184497437075800         0.119988817421179     1  1  1
   1         0.247308789733219         0.224070892060448         0.140615147950123     1  1  1
   1         0.193434838081734         0.073605285883428         0.197601237705250     1  1  1
   6         0.177611935429201         0.143438741351104         0.116800372536194     1  1  1
 Force (eV/Angstrom)
   1         0.681793041608856        -0.049970044395146        -0.040975898212259
   1        -0.125704489997476         0.320469954946502         0.425048193983375
   1        -0.023768158351974        -0.385252646303535         0.036838940780680
   1         0.218593504552171         0.582105333373650        -0.306266024389624
   6        -0.744990254511502        -0.460141219039542        -0.121598563991082
 Velocity (bohr/fs)
   1         0.035880899704141         0.010667207660921        -0.037536025686343
   1        -0.004814606652347         0.040369899014620         0.021129926070988
   1         0.040948596846111        -0.013420921305751         0.075960925714356
   1         0.020281344342740         0.030882404574267         0.001627958364466
   6         0.011628603978371         0.013756602190968         0.014568574736403
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8810000000E+03, Etot,Ep,Ek (eV) =   -0.2193403137E+03  -0.2195965275E+03   0.2562138618E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8810000000E+03   0.39643E+03   0.30000E+03   0.43930E+03   0.10000E+03   0.38473E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.217315803459395         0.100425741128011         0.021116473072227     1  1  1
   1         0.075624502293796         0.186480343892312         0.120903537793276     1  1  1
   1         0.249487071549257         0.223545068587716         0.144617195990337     1  1  1
   1         0.194403462218026         0.074960917979699         0.197833963819973     1  1  1
   6         0.178257217486093         0.144185191147016         0.117576192365988     1  1  1
 Force (eV/Angstrom)
   1         0.899326443964170        -0.368127588122341        -0.723930392795600
   1        -0.491882265027877         0.444465326216729         0.421152030069567
   1         0.152580122100284        -0.297454983797887         0.232601289908807
   1         0.274863831141019         0.868901804537728        -0.444796861336397
   6        -0.830852956843237        -0.640407797918237         0.508271175387655
 Velocity (bohr/fs)
   1         0.021580956155431         0.014448561693557        -0.030618068579830
   1         0.000770964718998         0.033451679715661         0.013476731264855
   1         0.039783597093210        -0.007246384428681         0.073524057328527
   1         0.015818422907329         0.017759221696416         0.008420713096422
   6         0.012824694423207         0.014591936666994         0.014275083980192
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8820000000E+03, Etot,Ep,Ek (eV) =   -0.2193384095E+03  -0.2195598800E+03   0.2214705257E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8820000000E+03   0.34267E+03   0.30000E+03   0.43834E+03   0.10000E+03   0.38507E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.218027402753674         0.101366511166484         0.019842706206265     1  1  1
   1         0.075900713795940         0.188037810388632         0.121415133233116     1  1  1
   1         0.251519304321260         0.223303967760565         0.148396599064973     1  1  1
   1         0.195108987863994         0.075484840963624         0.198492447598894     1  1  1
   6         0.178969242633715         0.144983085419846         0.118311182360738     1  1  1
 Force (eV/Angstrom)
   1         0.968809416182951        -0.540033413125419        -1.123274354061679
   1        -0.691084550401135         0.496991574741843         0.387205927792837
   1         0.331875113319354        -0.179973419565170         0.418396405108970
   1         0.349772917426083         0.928300127410583        -0.365931470821768
   6        -0.957387789641575        -0.697160454754804         0.681240721693386
 Velocity (bohr/fs)
   1         0.004685182252712         0.022662141482738        -0.013911599622871
   1         0.011469940245508         0.024936965514683         0.006165789068482
   1         0.035402092354580        -0.002928431687641         0.067636311099328
   1         0.010169090061543         0.001504987650859         0.015753093406061
   6         0.014181998027095         0.015607172570420         0.013372225241541
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8830000000E+03, Etot,Ep,Ek (eV) =   -0.2193387047E+03  -0.2195588425E+03   0.2201377880E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8830000000E+03   0.34061E+03   0.30000E+03   0.43736E+03   0.10000E+03   0.38541E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.217811661794590         0.102824198891540         0.019644132775349     1  1  1
   1         0.076838428490929         0.189119558663039         0.121556096805444     1  1  1
   1         0.253233867646073         0.223235136725295         0.151775514879847     1  1  1
   1         0.195479712360790         0.075120199013134         0.199501199425582     1  1  1
   6         0.179758175517635         0.145836983156468         0.118991447736742     1  1  1
 Force (eV/Angstrom)
   1         0.891158284963407        -0.565355143316053        -1.215460865298184
   1        -0.688869941010762         0.463086492688925         0.326068076139613
   1         0.461401136281862        -0.080497350337096         0.558937976895040
   1         0.434208946169234         0.757294395077711        -0.086226782453014
   6        -1.099685823895740        -0.571465379102233         0.413831873936716
 Velocity (bohr/fs)
   1        -0.012136717275759         0.032659484568276         0.007240363854517
   1         0.023950509555440         0.016253837963675        -0.000285195872292
   1         0.028227551979019        -0.000572684800908         0.058797114176899
   1         0.003078609870185        -0.013739847883416         0.019842498132212
   6         0.015743350118309         0.016570080064651         0.012541047457738
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8840000000E+03, Etot,Ep,Ek (eV) =   -0.2193404320E+03  -0.2195911090E+03   0.2506769603E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8840000000E+03   0.38786E+03   0.30000E+03   0.43686E+03   0.10000E+03   0.38580E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.216742907914738         0.104823042155636         0.020608993316019     1  1  1
   1         0.078435526564074         0.189758042515892         0.121384949401877     1  1  1
   1         0.254506779765320         0.223243357411458         0.154619417640089     1  1  1
   1         0.195434813900763         0.074030678088028         0.200592487161759     1  1  1
   6         0.180635447054157         0.146736787169685         0.119638469663251     1  1  1
 Force (eV/Angstrom)
   1         0.676821822783978        -0.448804011440223        -0.992269775785257
   1        -0.491905492133165         0.344699451027451         0.241971478280347
   1         0.511709277087550        -0.026764611436555         0.636992486794125
   1         0.500951038188908         0.443076072059312         0.284547368683464
   6        -1.201844870046569        -0.312535580479489        -0.170988465758472
 Velocity (bohr/fs)
   1        -0.026317825807328         0.041831731697446         0.027207497158683
   1         0.034629665806268         0.008948069171382        -0.005422652994134
   1         0.019426557427490         0.000397412659962         0.047980892964660
   1        -0.005379153826584        -0.024596225326248         0.018048849256514
   6         0.017490249081153         0.017241051068214         0.012356725389387
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8850000000E+03, Etot,Ep,Ek (eV) =   -0.2193423853E+03  -0.2196302117E+03   0.2878263861E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8850000000E+03   0.44535E+03   0.30000E+03   0.43695E+03   0.10000E+03   0.38625E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.215026303064265         0.107251478710970         0.022523650266498     1  1  1
   1         0.080503474482488         0.190066581520037         0.120982187928271     1  1  1
   1         0.255289885940553         0.223277197069872         0.156853593900746     1  1  1
   1         0.194910407237247         0.072517046630903         0.201411407366655     1  1  1
   6         0.181609263762172         0.147661697419128         0.120299227231656     1  1  1
 Force (eV/Angstrom)
   1         0.341806278137945        -0.198484971348339        -0.451351651408020
   1        -0.138950261987102         0.157453361308986         0.141321255888873
   1         0.463920350977738        -0.038039329122735         0.640720860683925
   1         0.522924076074971         0.102958713693753         0.614251362799386
   6        -1.196715785193192        -0.027560412885131        -0.941945210522620
 Velocity (bohr/fs)
   1        -0.035530490930504         0.047685935632087         0.040263882272481
   1         0.040335244514021         0.004406504201272        -0.008889224946009
   1         0.010602778621977         0.000983511749998         0.036425011889836
   1        -0.014639273930408        -0.029534667160119         0.009919943605086
   6         0.019310795351504         0.017499189419200         0.013201460021833
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8860000000E+03, Etot,Ep,Ek (eV) =   -0.2193426612E+03  -0.2196470902E+03   0.3044290393E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8860000000E+03   0.47103E+03   0.30000E+03   0.43729E+03   0.10000E+03   0.38672E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.212982522697871         0.109869904236832         0.024870339098358     1  1  1
   1         0.082704425000798         0.190224406836299         0.120444154349488     1  1  1
   1         0.255628929528626         0.223347447812363         0.158474474878186     1  1  1
   1         0.193885459871817         0.070904863530857         0.201642368779148     1  1  1
   6         0.182679213618142         0.148588821618852         0.121035652021476     1  1  1
 Force (eV/Angstrom)
   1        -0.069038694888155         0.147297970905126         0.339291673793058
   1         0.277577061029622        -0.060300308600420         0.033000674448001
   1         0.317063570702756        -0.117404813552834         0.567812053972088
   1         0.488714099679066        -0.179103308308338         0.819862056058591
   6        -1.031551939458630         0.204465717791497        -1.761268652026729
 Velocity (bohr/fs)
   1        -0.037997452521947         0.048148880541339         0.041277373895718
   1         0.039081477535159         0.003527833625143        -0.010465825440700
   1         0.003539412384078         0.002389377964108         0.025494811728476
   1        -0.023788720848874        -0.028846001050781        -0.003050449283775
   6         0.021002086537573         0.017364915436030         0.015253242996207
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8870000000E+03, Etot,Ep,Ek (eV) =   -0.2193406289E+03  -0.2196390815E+03   0.2984525951E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8870000000E+03   0.46179E+03   0.30000E+03   0.43754E+03   0.10000E+03   0.38718E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.211004825876639         0.112347336771320         0.026892259382882     1  1  1
   1         0.084639679936672         0.190439951351530         0.119874532665457     1  1  1
   1         0.255664481215117         0.223530077943129         0.159551848572152     1  1  1
   1         0.192392717448404         0.069464117355896         0.201088561717999     1  1  1
   6         0.183832028876613         0.149499520921920         0.121913560948137     1  1  1
 Force (eV/Angstrom)
   1        -0.440085649009219         0.468619343350348         1.124572675049509
   1         0.613419654181424        -0.247271963086690        -0.066778447594244
   1         0.086750041666164        -0.263098129407716         0.435333701632892
   1         0.402854729355334        -0.340140422468388         0.853888036092198
   6        -0.666763505116694         0.379163635361845        -2.337917928291902
 Velocity (bohr/fs)
   1        -0.033392835702385         0.042578407907935         0.028037907971464
   1         0.031023134793916         0.006309575398871        -0.010160332874452
   1        -0.000112754269844         0.005830718516863         0.016422171863387
   1        -0.031852237895697        -0.024149862583144        -0.018188161550809
   6         0.022291135385158         0.016921931332280         0.018364591806157
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8880000000E+03, Etot,Ep,Ek (eV) =   -0.2193392317E+03  -0.2196375269E+03   0.2982951905E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8880000000E+03   0.46154E+03   0.30000E+03   0.43778E+03   0.10000E+03   0.38764E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.209448377167201         0.114376208863130         0.027837743485030     1  1  1
   1         0.085987772188095         0.190892183538316         0.119368831027492     1  1  1
   1         0.255616996130624         0.223964544484554         0.160212522698148     1  1  1
   1         0.190514364191169         0.068348952146894         0.199717416659813     1  1  1
   6         0.185038405787299         0.150379761703165         0.122979276714891     1  1  1
 Force (eV/Angstrom)
   1        -0.648456606171412         0.600283595189769         1.486047809684224
   1         0.729540393960887        -0.345728027310180        -0.153183604864620
   1        -0.181194419518698        -0.425883900461562         0.256899559023045
   1         0.276422777820076        -0.372645016278517         0.726870073756628
   6        -0.175674333199371         0.537598229218741        -2.312283973293198
 Velocity (bohr/fs)
   1        -0.023547853750355         0.032911047648546         0.004426962752311
   1         0.018877150222960         0.011672779422625        -0.008170954486720
   1         0.000741418538794         0.012062002251651         0.010161483382698
   1        -0.037995752092536        -0.017703296318274        -0.032484836749149
   6         0.022930559308501         0.016226094272785         0.021894170142988
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8890000000E+03, Etot,Ep,Ek (eV) =   -0.2193412101E+03  -0.2196632142E+03   0.3220041467E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8890000000E+03   0.49823E+03   0.30000E+03   0.43838E+03   0.10000E+03   0.38814E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.208512628363664         0.115830492050297         0.027360788943083     1  1  1
   1         0.086637551476749         0.191675345122656         0.119009756084698     1  1  1
   1         0.255742949573976         0.224806665284454         0.160627293658697     1  1  1
   1         0.188371420226476         0.067590481162822         0.197650514658002     1  1  1
   6         0.186258894759408         0.151216816783388         0.124230740125377     1  1  1
 Force (eV/Angstrom)
   1        -0.657167550551929         0.465545317619609         1.184058851008725
   1         0.574576889180130        -0.334385821866108        -0.221357993695003
   1        -0.406480057794592        -0.536746483181022         0.084360716631991
   1         0.127643145781468        -0.262846113858016         0.449465729107835
   6         0.366319006824538         0.664671564035039        -1.492964961830240
 Velocity (bohr/fs)
   1        -0.011739542039991         0.023271489459031        -0.019721986688475
   1         0.007082466962159         0.017823857654636        -0.004783529459759
   1         0.006056457615396         0.020768213433011         0.007075060932142
   1        -0.041650200696947        -0.011955794393481        -0.043123840144387
   6         0.022785856922604         0.015313552084919         0.024782415533598
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8900000000E+03, Etot,Ep,Ek (eV) =   -0.2193435352E+03  -0.2196887116E+03   0.3451764081E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8900000000E+03   0.53408E+03   0.30000E+03   0.43934E+03   0.10000E+03   0.38867E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.208205917544948         0.116839157239143         0.025750458304095     1  1  1
   1         0.086737348210435         0.192778579393728         0.118862564072157     1  1  1
   1         0.256257984000116         0.226162557535570         0.160961314900026     1  1  1
   1         0.186106296785437         0.067083605361197         0.195153385971616     1  1  1
   6         0.187449957029105         0.152000478258715         0.125602134620038     1  1  1
 Force (eV/Angstrom)
   1        -0.543273657169482         0.159086253825600         0.416631489908903
   1         0.226565986776406        -0.242730098248480        -0.271615603447885
   1        -0.504800449397917        -0.508210561013406        -0.038561547926843
   1        -0.023145131078722        -0.040098229985541         0.076677521958873
   6         0.851479241041972         0.630443536261854        -0.185115700212877
 Velocity (bohr/fs)
   1        -0.000882524805939         0.017622203436115        -0.034198932752923
   1        -0.000163220669397         0.023043403143768        -0.000324983047251
   1         0.014298250806105         0.030219002496806         0.006660844591734
   1        -0.042595300497966        -0.009215908474111        -0.047882379177927
   6         0.021861528386926         0.014330538809699         0.026056105854482
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8910000000E+03, Etot,Ep,Ek (eV) =   -0.2193432445E+03  -0.2196787236E+03   0.3354791328E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8910000000E+03   0.51908E+03   0.30000E+03   0.44013E+03   0.10000E+03   0.38919E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.208419225960633         0.117695545742333         0.023741329774667     1  1  1
   1         0.086620276945038         0.194114153882648         0.118975361360206     1  1  1
   1         0.257256211269783         0.228004906774552         0.161332247091049     1  1  1
   1         0.183863327765444         0.066615111414798         0.192582861887278     1  1  1
   6         0.188572619281963         0.152733495694331         0.126988399608777     1  1  1
 Force (eV/Angstrom)
   1        -0.408483089338621        -0.153258110863574        -0.404544655551036
   1        -0.170165722987111        -0.124709259554092        -0.303834642584593
   1        -0.433613457801673        -0.296337074675719        -0.089952243607309
   1        -0.159142581792451         0.212250199810037        -0.297829986373852
   6         1.176705156918376         0.364670576174077         1.090334369588708
 Velocity (bohr/fs)
   1         0.007725343145443         0.017569492609317        -0.034308248367952
   1        -0.000673315317954         0.026366594162596         0.004879497770575
   1         0.022785443596228         0.037495483419077         0.007823147618759
   1        -0.040946655960051        -0.010772883435682        -0.045882234479409
   6         0.020322103676851         0.013575231128815         0.025369030266552
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8920000000E+03, Etot,Ep,Ek (eV) =   -0.2193411209E+03  -0.2196355351E+03   0.2944142500E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8920000000E+03   0.45554E+03   0.30000E+03   0.44029E+03   0.10000E+03   0.38965E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.209023532652382         0.118698632257521         0.022119429669229     1  1  1
   1         0.086666087586064         0.195569099544494         0.119378987876098     1  1  1
   1         0.258669491497342         0.230130908601256         0.161789281187137     1  1  1
   1         0.181772689347997         0.065943452479724         0.190297419399392     1  1  1
   6         0.189600755856838         0.153437218847305         0.128287077154809     1  1  1
 Force (eV/Angstrom)
   1        -0.301371074154872        -0.374475173747571        -1.009203653726413
   1        -0.488337396131043        -0.027216541346939        -0.317590720719257
   1        -0.232041799055303         0.053836604400560        -0.089357505733993
   1        -0.277627300205633         0.363034074219966        -0.564389568023529
   6         1.302180026651025        -0.010585991613978         1.974455798291204
 Velocity (bohr/fs)
   1         0.014145398402744         0.022342412206838        -0.021522041380296
   1         0.005282311385759         0.027740639828531         0.010499786240906
   1         0.028805755585810         0.039688703518578         0.009444858891506
   1        -0.036996426573000        -0.015975863171340        -0.038084157821079
   6         0.018440589792381         0.013306475211218         0.023042805037537
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8930000000E+03, Etot,Ep,Ek (eV) =   -0.2193394414E+03  -0.2195896088E+03   0.2501673162E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8930000000E+03   0.38708E+03   0.30000E+03   0.43976E+03   0.10000E+03   0.39004E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.209916310454749         0.120060164816584         0.021463535009557     1  1  1
   1         0.087179332706039         0.197050096763981         0.120086610879325     1  1  1
   1         0.260304881148211         0.232205378259166         0.162331847907725     1  1  1
   1         0.179947794601712         0.064924298872587         0.188552208205983     1  1  1
   6         0.190524287255852         0.154141792381555         0.129427145067932     1  1  1
 Force (eV/Angstrom)
   1        -0.232615745671705        -0.479765492408677        -1.310568798234167
   1        -0.654834427015856         0.023572313953962        -0.312830471666137
   1         0.008820535355059         0.433918269085574        -0.076939199040090
   1        -0.390014236943651         0.302978813514376        -0.654974109629734
   6         1.268149401385892        -0.274180790105020         2.351314191314811
 Velocity (bohr/fs)
   1         0.018974876155026         0.030068326291453        -0.000541580756305
   1         0.015621373478560         0.027773598910039         0.016201434690172
   1         0.030824610896184         0.035277356229456         0.010948877728984
   1        -0.030958150288935        -0.021999409642189        -0.027056002191544
   6         0.016489668249679         0.013522617797084         0.019759475760968
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8940000000E+03, Etot,Ep,Ek (eV) =   -0.2193391862E+03  -0.2195667596E+03   0.2275734494E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8940000000E+03   0.35212E+03   0.30000E+03   0.43888E+03   0.10000E+03   0.39039E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.211031747059688         0.121880926864806         0.022062111230434     1  1  1
   1         0.088319382554908         0.198508530664790         0.121093673879737     1  1  1
   1         0.261931827820148         0.233864503195119         0.162948060502455     1  1  1
   1         0.178496219824516         0.063615135233555         0.187433935445072     1  1  1
   6         0.191345947186686         0.154868391080668         0.130378330008307     1  1  1
 Force (eV/Angstrom)
   1        -0.201549084080537        -0.473419245458438        -1.301779868335860
   1        -0.643688330725206         0.018309175655272        -0.290343780426681
   1         0.201894116298689         0.737378616646500        -0.086837019818171
   1        -0.502672671034584         0.034002299326258        -0.587322638453845
   6         1.142371235826390        -0.309789464369724         2.264377890952909
 Velocity (bohr/fs)
   1         0.022901544957063         0.038689109266657         0.023084994466099
   1         0.027365458793961         0.027394814800038         0.021656656660216
   1         0.028918867749617         0.024683925753404         0.012430100815325
   1        -0.022884521124763        -0.025047130535248        -0.015820435537388
   6         0.014660044159876         0.013965860650441         0.016256090934279
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8950000000E+03, Etot,Ep,Ek (eV) =   -0.2193401760E+03  -0.2195709805E+03   0.2308044582E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8950000000E+03   0.35712E+03   0.30000E+03   0.43806E+03   0.10000E+03   0.39074E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.212340105590832         0.124154843801592         0.023906745605538     1  1  1
   1         0.090075568136698         0.199949439100522         0.122378652712103     1  1  1
   1         0.263365522302507         0.234817812454880         0.163647393123285     1  1  1
   1         0.177525801190447         0.062273424738201         0.186877845416132     1  1  1
   6         0.192075839511216         0.155619875418277         0.131147615639332     1  1  1
 Force (eV/Angstrom)
   1        -0.209469509863658        -0.365316762141630        -0.989822347781362
   1        -0.461869750297134        -0.042417293099814        -0.252784079625058
   1         0.293901776226820         0.897759590613616        -0.136461964774778
   1        -0.603859838861413        -0.333201125981369        -0.438936850767774
   6         0.977947503990653        -0.150934658640607         1.821095400779262
 Velocity (bohr/fs)
   1         0.026618874826502         0.046274796288031         0.043810678151351
   1         0.037364335091858         0.027612853172007         0.026568807708470
   1         0.024434795964095         0.009895426673156         0.014449659048147
   1        -0.012876831907910        -0.022341119781444        -0.006538750695664
   6         0.013050687996505         0.014315557699784         0.013155150731815
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8960000000E+03, Etot,Ep,Ek (eV) =   -0.2193414770E+03  -0.2195871032E+03   0.2456262112E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8960000000E+03   0.38005E+03   0.30000E+03   0.43748E+03   0.10000E+03   0.39112E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.213848967446060         0.126778440389610         0.026698833722773     1  1  1
   1         0.092273853479397         0.201430949188831         0.123905595390536     1  1  1
   1         0.264517895254462         0.234911790052177         0.164477346556501     1  1  1
   1         0.177133394626257         0.061250652943718         0.186741903874192     1  1  1
   6         0.192727172520949         0.156383484459219         0.131770611202348     1  1  1
 Force (eV/Angstrom)
   1        -0.258688445126583        -0.167736297104822        -0.387353437107911
   1        -0.149393059171292        -0.145750289320028        -0.202989679444552
   1         0.271305647955432         0.899619410904600        -0.227130017712191
   1        -0.670701195326469        -0.664873796857748        -0.285022998279338
   6         0.801068508169403         0.083400260357240         1.107368869795304
 Velocity (bohr/fs)
   1         0.030852983879819         0.051095828933093         0.056266116314160
   1         0.042892711504003         0.029314676361749         0.030690911752566
   1         0.019322953163556        -0.006360408823067         0.017738053677249
   1        -0.001349460950448        -0.013314341486564         0.000008879048558
   6         0.011700386114933         0.014366817398657         0.010932399060306
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8970000000E+03, Etot,Ep,Ek (eV) =   -0.2193417463E+03  -0.2195961183E+03   0.2543719660E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8970000000E+03   0.39358E+03   0.30000E+03   0.43704E+03   0.10000E+03   0.39152E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.215605444780906         0.129562593447929         0.029861694902810     1  1  1
   1         0.094615137223050         0.203051970834283         0.125626838926931     1  1  1
   1         0.265410575593906         0.234144655774938         0.165524707876813     1  1  1
   1         0.177382980394114         0.060864295520248         0.186878785134161     1  1  1
   6         0.193314155048829         0.157140393889722         0.132304650927465     1  1  1
 Force (eV/Angstrom)
   1        -0.343650328395880         0.083292542575520         0.420394698801706
   1         0.216109253852370        -0.265801165821680        -0.145912144329952
   1         0.136308602418509         0.747939473347832        -0.354647464532102
   1        -0.683537243196770        -0.859871785829660        -0.174073136155457
   6         0.668129831964429         0.296282676155884         0.261535934710629
 Velocity (bohr/fs)
   1         0.036300649623720         0.051859554213711         0.055967284896731
   1         0.042289317626166         0.033036825528599         0.033846445809000
   1         0.015636412820981        -0.021261242854246         0.022999759215581
   1         0.010898527515368         0.000475745826586         0.004161031283573
   6         0.010585240849504         0.014078631918554         0.009893378208002
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8980000000E+03, Etot,Ep,Ek (eV) =   -0.2193400509E+03  -0.2195962855E+03   0.2562346258E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8980000000E+03   0.39646E+03   0.30000E+03   0.43664E+03   0.10000E+03   0.39191E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.217690862748738         0.132267019238691         0.032622156064858     1  1  1
   1         0.096749562107908         0.204927416225354         0.127487748947396     1  1  1
   1         0.266172781918760         0.232661597014380         0.166911536242057     1  1  1
   1         0.178286845104456         0.061301003713618         0.187182288459822     1  1  1
   6         0.193847466166351         0.157873502692961         0.132817681259191     1  1  1
 Force (eV/Angstrom)
   1        -0.422783452817371         0.308424794738389         1.184715407138403
   1         0.514035219864631        -0.354190954653380        -0.087151324510124
   1        -0.076561780115597         0.486661909895859        -0.499337102198294
   1        -0.634007032466821        -0.872313645488316        -0.123831191417909
   6         0.611786862085474         0.431696778263485        -0.466630069361861
 Velocity (bohr/fs)
   1         0.043232421640432         0.048316788558268         0.041450365641834
   1         0.035685752967185         0.038644151479822         0.035954315883393
   1         0.015096051264538        -0.032427211173930         0.030723357088571
   1         0.022814647035006         0.016141958348639         0.006855334342948
   6         0.009613763410056         0.013526083756914         0.010049047968154
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.8990000000E+03, Etot,Ep,Ek (eV) =   -0.2193390995E+03  -0.2196106288E+03   0.2715292495E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.8990000000E+03   0.42013E+03   0.30000E+03   0.43647E+03   0.10000E+03   0.39233E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.220180967239744         0.134676222127488         0.034248612677129     1  1  1
   1         0.098391954666217         0.207141891692043         0.129432079845076     1  1  1
   1         0.267008272853966         0.230712707543172         0.168776327958123     1  1  1
   1         0.179797578650195         0.062572686818984         0.187604322475324     1  1  1
   6         0.194331631949904         0.158571932944476         0.133368196362200     1  1  1
 Force (eV/Angstrom)
   1        -0.412151969075161         0.409110229732456         1.535954759191131
   1         0.632437554275914        -0.360585873645091        -0.030379702753849
   1        -0.305371248607924         0.185185789477546        -0.624709052261812
   1        -0.520675751476213        -0.682363477855383        -0.142263988949344
   6         0.600466587261270         0.445612084024774        -0.730441766806655
 Velocity (bohr/fs)
   1         0.050783735446141         0.041827266142170         0.016844110296702
   1         0.025316836449531         0.045108728248282         0.037017288713993
   1         0.018550325783301        -0.038503528784353         0.040889443017933
   1         0.033257816433471         0.030202752174242         0.009261949461258
   6         0.008693643465994         0.012860192163264         0.010957644822654
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9000000000E+03, Etot,Ep,Ek (eV) =   -0.2193392892E+03  -0.2196518565E+03   0.3125672766E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9000000000E+03   0.48363E+03   0.30000E+03   0.43694E+03   0.10000E+03   0.39282E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.223065581842896         0.136693826444104         0.034404859925464     1  1  1
   1         0.099428980686978         0.209701518423614         0.131405490065044     1  1  1
   1         0.268136063849765         0.228586559021769         0.171239088522473     1  1  1
   1         0.181806700811104         0.064497525343642         0.188162530976077     1  1  1
   6         0.194767561766330         0.159234566816489         0.133977388443744     1  1  1
 Force (eV/Angstrom)
   1        -0.245912168250645         0.348540932741266         1.260566208311990
   1         0.523989966053155        -0.256819897604463         0.020540129778669
   1        -0.453627783497457        -0.059124438989838        -0.675451097085305
   1        -0.353926422713578        -0.313906635140674        -0.221025357106564
   6         0.525104338120272         0.276015354290278        -0.378028895324384
 Velocity (bohr/fs)
   1         0.056882919858468         0.035065870413237        -0.008470121605981
   1         0.014896522002555         0.050824477919281         0.037202766414008
   1         0.025480942283657        -0.039746736091536         0.052785237666172
   1         0.041274931898835         0.039315172772997         0.012580234289179
   6         0.007859701381765         0.012344481149908         0.011829672646002
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9010000000E+03, Etot,Ep,Ek (eV) =   -0.2193415879E+03  -0.2196937372E+03   0.3521493716E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9010000000E+03   0.54487E+03   0.30000E+03   0.43802E+03   0.10000E+03   0.39336E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.226193389370304         0.138382621444268         0.033353336085860     1  1  1
   1         0.099966490199544         0.212513947426459         0.133364345218622     1  1  1
   1         0.269701562538725         0.226511549158742         0.174355632464653     1  1  1
   1         0.184160264577770         0.066728229738288         0.188934030571112     1  1  1
   6         0.195162388223402         0.159876722358252         0.134618571444757     1  1  1
 Force (eV/Angstrom)
   1         0.044384513461237         0.190219949874794         0.535951793063566
   1         0.243134405537667        -0.062374038835898         0.063766615369875
   1        -0.438280793613503        -0.175619303756767        -0.600632242208169
   1        -0.153835643630687         0.159205989464463        -0.328485153239563
   6         0.301405383606250        -0.118241751519889         0.333802710860574
 Velocity (bohr/fs)
   1         0.058705574068531         0.030193215134518        -0.024718170054136
   1         0.007958504155906         0.053711328226191         0.036440280272132
   1         0.033547532076316        -0.037623669302264         0.064326376638812
   1         0.045867228022659         0.040714314659682         0.017550111233378
   6         0.007232367156128         0.012224728437607         0.011863241034195
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9020000000E+03, Etot,Ep,Ek (eV) =   -0.2193415608E+03  -0.2197020968E+03   0.3605359530E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9020000000E+03   0.55785E+03   0.30000E+03   0.43922E+03   0.10000E+03   0.39392E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.229278712230170         0.139889338717313         0.031788801469041     1  1  1
   1         0.100271272493044         0.215386080594037         0.135262163239132     1  1  1
   1         0.271686581739567         0.224604641346460         0.178047099034920     1  1  1
   1         0.186661079168343         0.068806542836832         0.190019954757963     1  1  1
   6         0.195533002541974         0.160528376355651         0.135232939803740     1  1  1
 Force (eV/Angstrom)
   1         0.354210531391249         0.029326184623337        -0.264234910557400
   1        -0.092890604772683         0.167228057546307         0.098141322605965
   1        -0.244383829242631        -0.162059451704347        -0.390567801315000
   1         0.047881854025805         0.584251801228548        -0.394098163422028
   6        -0.065869404928719        -0.625689821090067         0.952576400789448
 Velocity (bohr/fs)
   1         0.055100605125833         0.028207598387456        -0.027175628909411
   1         0.006599670817195         0.052763008657622         0.034975954271302
   1         0.039721679987728        -0.034569638797452         0.073290977225417
   1         0.046825494127116         0.033990341844999         0.024085291358462
   6         0.007053591544772         0.012789384514556         0.010886858515430
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9030000000E+03, Etot,Ep,Ek (eV) =   -0.2193399821E+03  -0.2196759445E+03   0.3359624419E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9030000000E+03   0.51982E+03   0.30000E+03   0.44003E+03   0.10000E+03   0.39444E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.232024986275648         0.141367985091143         0.030477191384963     1  1  1
   1         0.100664969278421         0.218098143776059         0.137066040802984     1  1  1
   1         0.273905524102531         0.222852856152201         0.182112415443738     1  1  1
   1         0.189116061451856         0.070325612595739         0.191483108030961     1  1  1
   6         0.195908908203175         0.161230292522972         0.135770786929187     1  1  1
 Force (eV/Angstrom)
   1         0.595245253456596        -0.082400399739786        -0.876628286562317
   1        -0.371677498987393         0.368196284799147         0.122605557434768
   1         0.059260881428519        -0.080952736350566        -0.088466383956476
   1         0.223942849528667         0.787742908151870        -0.332526838046589
   6        -0.506019438941386        -0.999446366353216         1.175848138210046
 Velocity (bohr/fs)
   1         0.046513547506718         0.028687611623003        -0.016857446466861
   1         0.010801312577301         0.047920529679906         0.032979477754543
   1         0.041395966926488        -0.032371790625608         0.077623452961621
   1         0.044367060117896         0.021581762308608         0.030657025245049
   6         0.007487664412385         0.014022889124247         0.009271349919584
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9040000000E+03, Etot,Ep,Ek (eV) =   -0.2193386392E+03  -0.2196389975E+03   0.3003582942E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9040000000E+03   0.46474E+03   0.30000E+03   0.44027E+03   0.10000E+03   0.39491E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.234201494095764         0.142925504777202         0.030004686168970     1  1  1
   1         0.101414434185290         0.220457771040005         0.138752560848632     1  1  1
   1         0.276067742201796         0.221178558572930         0.186262411499081     1  1  1
   1         0.191356686592106         0.071090658192795         0.193264554579286     1  1  1
   6         0.196325462815609         0.162012495026112         0.136214177221658     1  1  1
 Force (eV/Angstrom)
   1         0.727143486565153        -0.133021247395741        -1.198692079773500
   1        -0.521112216214556         0.493855279517920         0.136503115138395
   1         0.364769421139864        -0.009805543440096         0.230551932762995
   1         0.366435126752676         0.692462123424617        -0.107329314976589
   6        -0.934730828216484        -1.047960781205098         0.938273235100543
 Velocity (bohr/fs)
   1         0.034553613735547         0.030635925726597         0.001912143279442
   1         0.018875871549439         0.040123972355622         0.030636049933568
   1         0.037560956704301        -0.031550955584723         0.076338404395994
   1         0.039027570085512         0.008194508160394         0.034635167450731
   6         0.008581217131033         0.015576904211685         0.007666697657469
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9050000000E+03, Etot,Ep,Ek (eV) =   -0.2193384434E+03  -0.2196116036E+03   0.2731602614E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9050000000E+03   0.42265E+03   0.30000E+03   0.44010E+03   0.10000E+03   0.39533E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.235681983262677         0.144610351835602         0.030679563914366     1  1  1
   1         0.102662705489520         0.222344682130489         0.140308420692942     1  1  1
   1         0.277880804562307         0.219513646818142         0.190191724224792     1  1  1
   1         0.193246561587272         0.071192881989965         0.195148736291494     1  1  1
   6         0.196817105112286         0.162878881067295         0.136582195265473     1  1  1
 Force (eV/Angstrom)
   1         0.736532311509377        -0.126671712967927        -1.209967889243760
   1        -0.514420573935529         0.521357049363997         0.138244318908470
   1         0.590168916520395         0.008558306205942         0.501693607150947
   1         0.479891506566370         0.377138189564828         0.228624270443828
   6        -1.287455685687536        -0.780779605890842         0.339763584617696
 Velocity (bohr/fs)
   1         0.021315853100086         0.032984637956812         0.023696519412471
   1         0.028241425877940         0.030942200120550         0.028151182197213
   1         0.028924313841038        -0.031539675335379         0.069715837297107
   1         0.031373232010078        -0.001479159285358         0.033538152941865
   6         0.010267892579942         0.016964947696804         0.006696647072996
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9060000000E+03, Etot,Ep,Ek (eV) =   -0.2193390328E+03  -0.2195980014E+03   0.2589685662E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9060000000E+03   0.40069E+03   0.30000E+03   0.43970E+03   0.10000E+03   0.39573E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236457466833075         0.146416448518991         0.032512617778026     1  1  1
   1         0.104403377979576         0.223732552470362         0.141731953663069     1  1  1
   1         0.279128959745585         0.217840543089047         0.193640817963163     1  1  1
   1         0.194677086473065         0.070934110715842         0.196814079824246     1  1  1
   6         0.197412169766592         0.163807987766383         0.136922919825444     1  1  1
 Force (eV/Angstrom)
   1         0.615235112309482        -0.068761355800068        -0.901041115934837
   1        -0.351681422075146         0.444290740659784         0.127100372710644
   1         0.686497702580910        -0.041420590428340         0.679553688830689
   1         0.567227687508877         0.010763177045118         0.565160231389340
   6        -1.510697699003965        -0.341678362723594        -0.473069726346121
 Velocity (bohr/fs)
   1         0.009090212958418         0.034752171578676         0.042788883955644
   1         0.036074616072221         0.022208698945417         0.025751354641025
   1         0.017377899575543        -0.031242462624038         0.059032413429567
   1         0.021902888053991        -0.004987412580320         0.026359015837029
   6         0.012391736184748         0.017816911420933         0.006797828587255
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9070000000E+03, Etot,Ep,Ek (eV) =   -0.2193397073E+03  -0.2195895939E+03   0.2498865842E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9070000000E+03   0.38664E+03   0.30000E+03   0.43917E+03   0.10000E+03   0.39612E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236644049970223         0.148288363279748         0.035208144366232     1  1  1
   1         0.106480678431338         0.224695149602598         0.143033826696924     1  1  1
   1         0.279720002247245         0.216207086972972         0.196439445800348     1  1  1
   1         0.195564663428478         0.070665036974422         0.197938454386823     1  1  1
   6         0.198128589990207         0.164764541764991         0.137301646459556     1  1  1
 Force (eV/Angstrom)
   1         0.367665343333396         0.033753094388078        -0.288113084981333
   1        -0.070915548725818         0.282663630912524         0.104011139308081
   1         0.639215164381205        -0.152872719162035         0.741912156990181
   1         0.625299802487408        -0.274837191659033         0.814856219994335
   6        -1.552564800871024         0.118663711650361        -1.375241833942886
 Velocity (bohr/fs)
   1         0.000200675413695         0.035068792913431         0.053543819366265
   1         0.039896662970922         0.015633986173343         0.023661138433155
   1         0.005387901771876        -0.029485237199656         0.046176407582361
   1         0.011117443979186        -0.002599077267197         0.013877886149398
   6         0.014716801889079         0.017986183142437         0.008200726908871
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9080000000E+03, Etot,Ep,Ek (eV) =   -0.2193396851E+03  -0.2195757589E+03   0.2360737362E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9080000000E+03   0.36527E+03   0.30000E+03   0.43843E+03   0.10000E+03   0.39648E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236478705404209         0.150127969722089         0.038179451574198     1  1  1
   1         0.108625858944775         0.225387182309335         0.144236140710536     1  1  1
   1         0.279699190711786         0.214719959973595         0.198527918475802     1  1  1
   1         0.195853706072002         0.070659036224128         0.198282852040753     1  1  1
   6         0.198969729001321         0.165711563411566         0.137790847383664     1  1  1
 Force (eV/Angstrom)
   1         0.031691206392552         0.160401780251969         0.537704546239226
   1         0.260327486263031         0.076873524243586         0.074745389542034
   1         0.444311534151703        -0.316612526688807         0.676845439785144
   1         0.650938640589830        -0.408517149296681         0.929831933909776
   6        -1.385602727583146         0.494112585372963        -2.227761388912568
 Velocity (bohr/fs)
   1        -0.003411180723047         0.033312819520912         0.051286467003718
   1         0.038183585598245         0.012382264169213         0.022044430591120
   1        -0.004411718537608        -0.025239123876863         0.033344895651535
   1        -0.000425097781397         0.003581308585103        -0.001901403359447
   6         0.016946918490011         0.017521076037612         0.010935464537917
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9090000000E+03, Etot,Ep,Ek (eV) =   -0.2193383675E+03  -0.2195612304E+03   0.2228628695E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9090000000E+03   0.34483E+03   0.30000E+03   0.43750E+03   0.10000E+03   0.39683E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236283026150201         0.151814040262473         0.040636070277062     1  1  1
   1         0.110521855095389         0.226005632005567         0.145366908755128     1  1  1
   1         0.279253086065246         0.213535893138389         0.199968517574540     1  1  1
   1         0.195519673016833         0.071044066351944         0.197737218521601     1  1  1
   6         0.199922174601406         0.166618892594096         0.138459006183868     1  1  1
 Force (eV/Angstrom)
   1        -0.271753244362104         0.254331336392659         1.271920989692567
   1         0.528298653367937        -0.101226140220977         0.054594276757615
   1         0.126042098132241        -0.509505992332808         0.490785120914241
   1         0.646682326702698        -0.368388984878019         0.902198252670431
   6        -1.024787899487249         0.731681286866961        -2.726998645111789
 Velocity (bohr/fs)
   1        -0.001240014266321         0.029561894805915         0.034919871534969
   1         0.031051101696389         0.012602513832138         0.020874658196579
   1        -0.009570104617143        -0.017767551807613         0.022784624112222
   1        -0.012161027133492         0.010607794541868        -0.018470630724408
   6         0.018776443900017         0.016590678693918         0.014696207415409
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9100000000E+03, Etot,Ep,Ek (eV) =   -0.2193372007E+03  -0.2195688809E+03   0.2316802071E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9100000000E+03   0.35847E+03   0.30000E+03   0.43671E+03   0.10000E+03   0.39718E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236347467946080         0.153256665929192         0.041875211617364     1  1  1
   1         0.111912166021560         0.226720974932759         0.146445419390167     1  1  1
   1         0.278686334458362         0.212839523272398         0.200939339242576     1  1  1
   1         0.194566638388525         0.071781716849533         0.196328004671541     1  1  1
   6         0.200956942243184         0.167467445226440         0.139346226993167     1  1  1
 Force (eV/Angstrom)
   1        -0.404543690890678         0.262547144078707         1.553585039490659
   1         0.646600604736594        -0.196763673080269         0.052297642013067
   1        -0.269095627533118        -0.706879351058377         0.217503453131378
   1         0.613420379800033        -0.159751110905738         0.734422037703802
   6        -0.584424304031235         0.806201411838511        -2.584698324688301
 Velocity (bohr/fs)
   1         0.004876543074553         0.024887148109207         0.009365460826270
   1         0.020425090683548         0.015297590040596         0.019907907474587
   1        -0.008276301452017        -0.006766332796219         0.016378728341873
   1        -0.023557634241927         0.015384393416545        -0.033272534044538
   6         0.019997861948762         0.015423400891187         0.018727871191132
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9110000000E+03, Etot,Ep,Ek (eV) =   -0.2193376931E+03  -0.2196076821E+03   0.2699890067E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9110000000E+03   0.41775E+03   0.30000E+03   0.43652E+03   0.10000E+03   0.39760E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.236799137242582         0.154447982586066         0.041627267964399     1  1  1
   1         0.112683553598510         0.227624659211098         0.147473870944663     1  1  1
   1         0.278377160041838         0.212819775315275         0.201701967530195     1  1  1
   1         0.193026440381208         0.072672280431148         0.194215805170079     1  1  1
   6         0.202038657162488         0.168251235046624         0.140441078711610     1  1  1
 Force (eV/Angstrom)
   1        -0.299421609199714         0.160841288567694         1.175252231700389
   1         0.550427825743062        -0.170811932844370         0.077355377001814
   1        -0.626795366924451        -0.834985266781661        -0.059751244352437
   1         0.555982985619667         0.156445421911612         0.477719929830313
   6        -0.184583679769957         0.687799014087790        -1.678353925707888
 Velocity (bohr/fs)
   1         0.011243338337908         0.021057943079945        -0.015314659359275
   1         0.009598939252079         0.018622013313200         0.018735301058848
   1        -0.000173693923973         0.007178582307320         0.014951987541569
   1        -0.034133939362291         0.015414290692770        -0.044235375162443
   6         0.020581551426750         0.014289430442125         0.021963596690846
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9120000000E+03, Etot,Ep,Ek (eV) =   -0.2193410040E+03  -0.2196559640E+03   0.3149600520E+00, SCF =    11
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9120000000E+03   0.48733E+03   0.30000E+03   0.43703E+03   0.10000E+03   0.39809E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.237537411630135         0.155485342645491         0.040254377872943     1  1  1
   1         0.112928074001321         0.228691843945187         0.148428278261243     1  1  1
   1         0.278667951485122         0.213599271704788         0.202521789454820     1  1  1
   1         0.190954057824342         0.073413095120184         0.191646334183261     1  1  1
   6         0.203135199838238         0.168979773415125         0.141670753959796     1  1  1
 Force (eV/Angstrom)
   1        -0.069425903240143         0.006124584928954         0.400973214303950
   1         0.301851686281521        -0.063107284348795         0.116104449530439
   1        -0.811752069253768        -0.826798970843736        -0.234162133078475
   1         0.474206943622662         0.499603219293541         0.182312719388787
   6         0.098593067143519         0.382649320177257        -0.463371114910245
 Velocity (bohr/fs)
   1         0.014579264973497         0.019547872154029        -0.029570340288875
   1         0.001890762216200         0.020737622937483         0.016985613812819
   1         0.012836801055813         0.022208073123801         0.017610195693339
   1        -0.043451171846638         0.009480862751338        -0.050204835225556
   6         0.020646819690348         0.013476942870342         0.023589200582204
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9130000000E+03, Etot,Ep,Ek (eV) =   -0.2193410092E+03  -0.2196839475E+03   0.3429382586E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9130000000E+03   0.53062E+03   0.30000E+03   0.43796E+03   0.10000E+03   0.39862E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.238342140197040         0.156516840278266         0.038497677925873     1  1  1
   1         0.112883663253632         0.229819434703495         0.149271550892460     1  1  1
   1         0.279735748557166         0.215170176553277         0.203565750377466     1  1  1
   1         0.188427766397579         0.073675691732248         0.188902354236718     1  1  1
   6         0.204223822453077         0.169677573253922         0.142937652184815     1  1  1
 Force (eV/Angstrom)
   1         0.151447521198753        -0.143536530244581        -0.398323760790870
   1        -0.014883843841183         0.071370573978648         0.152549792451804
   1        -0.726661475392297        -0.628933964781465        -0.225437502831274
   1         0.353086018469155         0.696745232393956        -0.054203120704567
   6         0.229773628368845         0.000501718309899         0.531553411623111
 Velocity (bohr/fs)
   1         0.013837445953945         0.020790651766109        -0.029594302447344
   1        -0.000704629204015         0.020662888183841         0.014555854057455
   1         0.026750504000937         0.035373997009620         0.021766901690884
   1        -0.050933365801050        -0.001339138823380        -0.051363482656031
   6         0.020397584065843         0.013186125044837         0.023537449117961
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9140000000E+03, Etot,Ep,Ek (eV) =   -0.2193406418E+03  -0.2196901089E+03   0.3494671226E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9140000000E+03   0.54072E+03   0.30000E+03   0.43899E+03   0.10000E+03   0.39916E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239001903840676         0.157685730467411         0.037122251788781     1  1  1
   1         0.112853499257974         0.230878709851889         0.149968803511052     1  1  1
   1         0.281499102903369         0.217343094318348         0.204825499119162     1  1  1
   1         0.185563502535415         0.073271366770733         0.186210257286817     1  1  1
   6         0.205293987166312         0.170375332789280         0.144161850293902     1  1  1
 Force (eV/Angstrom)
   1         0.286217556974725        -0.249882118113085        -0.976191782479864
   1        -0.300358126462293         0.175074549404812         0.171855456463246
   1        -0.407951019883899        -0.273300261747295        -0.060509661016127
   1         0.169822638321302         0.614103622323604        -0.175707940990540
   6         0.246662624421952        -0.271644018515923         1.046747815523025
 Velocity (bohr/fs)
   1         0.009879120243441         0.024348804400276        -0.017162924012670
   1         0.002146478774007         0.018433991895866         0.011621871655290
   1         0.037012153914277         0.043533973927746         0.024353061900939
   1        -0.055662650552434        -0.013194703690168        -0.049284123547840
   6         0.020035961256270         0.013391926429220         0.022339492999447
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9150000000E+03, Etot,Ep,Ek (eV) =   -0.2193402681E+03  -0.2196796577E+03   0.3393896345E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9150000000E+03   0.52513E+03   0.30000E+03   0.43985E+03   0.10000E+03   0.39969E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239387701255900         0.159093806757404         0.036681232274679     1  1  1
   1         0.113110836783710         0.231770404386088         0.150501556817523     1  1  1
   1         0.283652946231015         0.219777613931770         0.206143167451068     1  1  1
   1         0.182536685166012         0.072279224433372         0.183686347230845     1  1  1
   6         0.206344337271214         0.171094913708584         0.145301962303461     1  1  1
 Force (eV/Angstrom)
   1         0.317973536256824        -0.303488776154248        -1.251368801689224
   1        -0.486387244213581         0.213538510937108         0.165766157599125
   1         0.002566558455086         0.140112977745003         0.155693885465648
   1        -0.081874884845782         0.257174149974238        -0.200574361683394
   6         0.246935438333486        -0.313233635015153         1.133554477012642
 Velocity (bohr/fs)
   1         0.004414701769898         0.029353595386489         0.002983555045746
   1         0.009261952645861         0.014919301908242         0.008568357948091
   1         0.040678527624076         0.044738544904207         0.023492197779805
   1        -0.056458066661976        -0.021074704583706        -0.045880955263777
   6         0.019661312355798         0.013835858013115         0.020684608350921
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9160000000E+03, Etot,Ep,Ek (eV) =   -0.2193398602E+03  -0.2196587028E+03   0.3188425290E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9160000000E+03   0.49334E+03   0.30000E+03   0.44039E+03   0.10000E+03   0.40018E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239469135754383         0.160792381213363         0.037438017656179     1  1  1
   1         0.113833742111273         0.232457700765679         0.150875639462851     1  1  1
   1         0.285804332859823         0.222078017998717         0.207311806257887     1  1  1
   1         0.179588238088214         0.071040916093273         0.181354426100945     1  1  1
   6         0.207374850852422         0.171839656939401         0.146351014964090     1  1  1
 Force (eV/Angstrom)
   1         0.253149855772180        -0.307397957270477        -1.218254548128030
   1        -0.542449787097480         0.175471728107901         0.132799291375772
   1         0.362082964229904         0.505824810177202         0.322793641412065
   1        -0.368517532817821        -0.221102280904184        -0.194511752862781
   6         0.298586386084317        -0.159630147934231         0.958862206692203
 Velocity (bohr/fs)
   1        -0.000750646162300         0.034878570495795         0.025319295520265
   1         0.018566949265544         0.011401019761338         0.005868075581772
   1         0.037380568401488         0.038896561431391         0.019164666125464
   1        -0.052384632486935        -0.021400945387203        -0.042307721750156
   6         0.019247252481735         0.014194769260388         0.019096430298714
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9170000000E+03, Etot,Ep,Ek (eV) =   -0.2193396431E+03  -0.2196344412E+03   0.2947980750E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9170000000E+03   0.45613E+03   0.30000E+03   0.44054E+03   0.10000E+03   0.40064E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239308256287426         0.162785195686828         0.039360911110588     1  1  1
   1         0.115075878068308         0.232977036353308         0.151122607191195     1  1  1
   1         0.287609135215007         0.223894248708354         0.208171468363807     1  1  1
   1         0.176992534425729         0.070014245916231         0.179208690793735     1  1  1
   6         0.208381378747483         0.172597223389247         0.147323041447306     1  1  1
 Force (eV/Angstrom)
   1         0.102278705323923        -0.267850002769478        -0.883966068534570
   1        -0.462983344833039         0.064788785648434         0.076589298966072
   1         0.583989202673051         0.758577893562767         0.383113615182216
   1        -0.635555128114281        -0.646054125099123        -0.211922073667296
   6         0.418522187629223         0.085363115232708         0.635154371688847
 Velocity (bohr/fs)
   1        -0.003965209264994         0.040081221800861         0.044332176216195
   1         0.027660276594565         0.009228058252072         0.003974325584411
   1         0.028824112862763         0.027461064334999         0.012780307440348
   1        -0.043303609514829        -0.013558218909605        -0.038631857383991
   6         0.018702955494099         0.014251139137505         0.017886545974834
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9180000000E+03, Etot,Ep,Ek (eV) =   -0.2193397173E+03  -0.2196110222E+03   0.2713049391E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9180000000E+03   0.41978E+03   0.30000E+03   0.44034E+03   0.10000E+03   0.40106E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239049476078668         0.165034395043928         0.042129933126783     1  1  1
   1         0.116761179714207         0.233434356390825         0.151296263968261     1  1  1
   1         0.288854945588774         0.224984371884082         0.208664415746444     1  1  1
   1         0.175005181429214         0.069605976000426         0.177265806394253     1  1  1
   6         0.209354286416353         0.173347932550932         0.148244045465587     1  1  1
 Force (eV/Angstrom)
   1        -0.118123619212607        -0.195892023451077        -0.279548653939922
   1        -0.271026787154183        -0.101194640491701         0.004344957139134
   1         0.634474510407423         0.871032260419252         0.319213464297966
   1        -0.833836615505344        -0.903303710578139        -0.267834666662273
   6         0.595010204447149         0.325597372125930         0.219968597462561
 Velocity (bohr/fs)
   1        -0.003821904868198         0.044275392359524         0.054855223336475
   1         0.034298802997770         0.009557319686044         0.003242340871034
   1         0.017804096682968         0.012722562013713         0.006428328553909
   1        -0.030014152787220         0.000454466272697        -0.034292846723238
   6         0.017933668041541         0.013939213491227         0.017237493832343
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9190000000E+03, Etot,Ep,Ek (eV) =   -0.2193395574E+03  -0.2195880221E+03   0.2484647108E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9190000000E+03   0.38444E+03   0.30000E+03   0.43978E+03   0.10000E+03   0.40144E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.238903763295907         0.167471101412855         0.045166537925763     1  1  1
   1         0.118705907048244         0.233988539507896         0.151465761770830     1  1  1
   1         0.289493439659246         0.225240746684152         0.208851813358493     1  1  1
   1         0.173815973295216         0.070062344555137         0.175579292198748     1  1  1
   6         0.210279396433744         0.174072486212091         0.149147379228334     1  1  1
 Force (eV/Angstrom)
   1        -0.369570761082777        -0.112437890814002         0.482812079245788
   1        -0.016117521835939        -0.291111067843163        -0.073417599676828
   1         0.506202484761395         0.838341064010688         0.132486332917978
   1        -0.932104470062923        -0.942439537188617        -0.355111417229165
   6         0.816112404991990         0.507865454022348        -0.193468580984288
 Velocity (bohr/fs)
   1         0.000588895309069         0.047063986395965         0.053016870489702
   1         0.036895790414824         0.013105406680236         0.003867046908789
   1         0.007487598286065        -0.002737333500863         0.002343070191028
   1        -0.014042647746396         0.017147717155575        -0.028658804568410
   6         0.016862603193541         0.013306601747053         0.017217379891901
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9200000000E+03, Etot,Ep,Ek (eV) =   -0.2193387033E+03  -0.2195692716E+03   0.2305682041E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9200000000E+03   0.35675E+03   0.30000E+03   0.43895E+03   0.10000E+03   0.40180E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239111802074074         0.170015432852733         0.047740997055621     1  1  1
   1         0.120666062005643         0.234821372901174         0.151705534587606     1  1  1
   1         0.289647398863901         0.224694664982750         0.208912395616063     1  1  1
   1         0.173518971596242         0.071420812227175         0.174232689141723     1  1  1
   6         0.211138947480871         0.174756242630132         0.150066254478835     1  1  1
 Force (eV/Angstrom)
   1        -0.577656604732675        -0.043842884364041         1.144831268897624
   1         0.224435161374667        -0.456865327216478        -0.146195816860445
   1         0.216903698146860         0.675461008773905        -0.157491740844757
   1        -0.914743938776599        -0.752420855190078        -0.458367910369266
   6         1.053829810200978         0.580233535921651        -0.390137360103267
 Velocity (bohr/fs)
   1         0.009155798685158         0.048477419272598         0.038296156332259
   1         0.035011726298996         0.019870246607084         0.005853272167334
   1         0.000947689259794        -0.016428445641508         0.002569223827757
   1         0.002660598422162         0.032476354968913        -0.021301543735916
   6         0.015443286855552         0.012480717042579         0.017660346225515
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9210000000E+03, Etot,Ep,Ek (eV) =   -0.2193384845E+03  -0.2195668847E+03   0.2284001403E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9210000000E+03   0.35340E+03   0.30000E+03   0.43809E+03   0.10000E+03   0.40215E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.239872771297840         0.172601730515085         0.049219628563221     1  1  1
   1         0.122411388580973         0.236091515842869         0.152085245418591     1  1  1
   1         0.289593738771062         0.223502034876109         0.209123728298245     1  1  1
   1         0.174097558905567         0.073499493942173         0.173324833899320     1  1  1
   6         0.211913843526104         0.175393388418442         0.151016469779351     1  1  1
 Force (eV/Angstrom)
   1        -0.653798464489971        -0.002895237826098         1.381568953477657
   1         0.367128720330220        -0.544543715659157        -0.205558597717013
   1        -0.175427681996572         0.424822786812162        -0.499420652021802
   1        -0.773679352752175        -0.337012696787938        -0.561713991648377
   6         1.235930990708417         0.464347274294009        -0.119127215295809
 Velocity (bohr/fs)
   1         0.020293311146004         0.048900127685840         0.015446915088279
   1         0.029661510713759         0.028927179313912         0.009034605594291
   1         0.000572572328414        -0.026379620304781         0.008510463702513
   1         0.017931017878436         0.042329397977684        -0.012075730160779
   6         0.013705321431586         0.011687863339270         0.018046886262074
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9220000000E+03, Etot,Ep,Ek (eV) =   -0.2193394924E+03  -0.2195835484E+03   0.2440560593E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9220000000E+03   0.37762E+03   0.30000E+03   0.43749E+03   0.10000E+03   0.40253E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.241259553631574         0.175190799486773         0.049375828143596     1  1  1
   1         0.123805301106397         0.237882893713551         0.152661716065184     1  1  1
   1         0.289707997309433         0.221902766204466         0.209813104304784     1  1  1
   1         0.175416708801319         0.075900762777409         0.172954648901066     1  1  1
   6         0.212589456234172         0.175993232814246         0.151976254665524     1  1  1
 Force (eV/Angstrom)
   1        -0.559649808355159         0.025818501429331         1.051213212730396
   1         0.352928154485098        -0.509497519764500        -0.249339909101746
   1        -0.537745099611521         0.172990410393328        -0.787457955416604
   1        -0.526978876384798         0.245086370475266        -0.645102076049618
   6         1.268726467157353         0.072009968646678         0.627091467352129
 Velocity (bohr/fs)
   1         0.031267966736108         0.048692805356016        -0.006555626756607
   1         0.023149180206372         0.038460127520612         0.013148793691558
   1         0.007022641795350        -0.031786355880881         0.020149237121173
   1         0.029694416800867         0.043160797052141        -0.001161057487889
   6         0.011804245974743         0.011280759530542         0.017661333191931
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9230000000E+03, Etot,Ep,Ek (eV) =   -0.2193399559E+03  -0.2196057125E+03   0.2657565548E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9230000000E+03   0.41120E+03   0.30000E+03   0.43722E+03   0.10000E+03   0.40294E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.243182030381987         0.177755155098684         0.048525810906970     1  1  1
   1         0.124861392303154         0.240161960443543         0.153476853812465     1  1  1
   1         0.290336983170421         0.220137911847627         0.211256231717627     1  1  1
   1         0.177240280636598         0.078067435981042         0.173201952866747     1  1  1
   6         0.213163151117899         0.176587292590964         0.152885664786395     1  1  1
 Force (eV/Angstrom)
   1        -0.350898624340972         0.069095972583036         0.365078479245819
   1         0.203969397304859        -0.357825110575186        -0.279231724810863
   1        -0.706342761505122         0.015393355779511        -0.897143393594123
   1        -0.228723681305438         0.853868298691016        -0.682008756465801
   6         1.077059084005669        -0.573363856117262         1.493637779332239
 Velocity (bohr/fs)
   1         0.039503138906668         0.047834380908834        -0.019364836578233
   1         0.018112493462786         0.046304357362534         0.017929295478657
   1         0.018274407614399        -0.033490134277356         0.035385090206750
   1         0.036529133603228         0.033221643259489         0.010841583780538
   6         0.010023756860622         0.011661295227218         0.016051665447218
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9240000000E+03, Etot,Ep,Ek (eV) =   -0.2193396354E+03  -0.2196261205E+03   0.2864851568E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9240000000E+03   0.44327E+03   0.30000E+03   0.43728E+03   0.10000E+03   0.40338E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.245440385803442         0.180253372339466         0.047326342102486     1  1  1
   1         0.125722244860180         0.242783535847745         0.154559270979319     1  1  1
   1         0.291642077319040         0.218358323036095         0.213558100971766     1  1  1
   1         0.179282785806988         0.079416790080195         0.174102072713912     1  1  1
   6         0.213650324973360         0.177227411150473         0.153675089775118     1  1  1
 Force (eV/Angstrom)
   1        -0.114714387827391         0.134461878008260        -0.356035156767799
   1        -0.014168732443970        -0.128691394116681        -0.297901811333414
   1        -0.575358046366961        -0.001421289448689        -0.750474750745454
   1         0.015466927839504         1.223609282447271        -0.633777953647532
   6         0.682242932409681        -1.220647675323175         2.041505572180323
 Velocity (bohr/fs)
   1         0.043714231015965         0.045993365224116        -0.019446626096425
   1         0.016395900366702         0.050704504610158         0.023149000290492
   1         0.029866352034884        -0.033616500286765         0.050286460197360
   1         0.038457867999186         0.014432543254676         0.022741807545060
   6         0.008688418220172         0.013022978950077         0.013368434556353
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9250000000E+03, Etot,Ep,Ek (eV) =   -0.2193399847E+03  -0.2196476778E+03   0.3076931390E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9250000000E+03   0.47608E+03   0.30000E+03   0.43767E+03   0.10000E+03   0.40386E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.247808545349110         0.182622883242409         0.046467668636040     1  1  1
   1         0.126596659667649         0.245528294107144         0.155926838493170     1  1  1
   1         0.293497901742963         0.216580094676780         0.216578321465968     1  1  1
   1         0.181310486099823         0.079594910577519         0.175608842123204     1  1  1
   6         0.214082693701676         0.177965585326048         0.154300518968306     1  1  1
 Force (eV/Angstrom)
   1         0.083581171268669         0.207475433990159        -0.893852584859692
   1        -0.216520037543846         0.114794645758123        -0.304935167078746
   1        -0.203253334364522         0.072607783888621        -0.394198691248198
   1         0.122227240376078         1.127630187301057        -0.471369794364629
   6         0.208157931198589        -1.516773670307934         2.071669585850369
 Velocity (bohr/fs)
   1         0.043995805712464         0.042900819528872        -0.008142405061529
   1         0.018482293215723         0.050830189429586         0.028601171893604
   1         0.036908260563896        -0.034260324400761         0.060639103214902
   1         0.037212535909843        -0.006832511027237         0.032736972713637
   6         0.008012589586104         0.015100725956508         0.010246468190027
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9260000000E+03, Etot,Ep,Ek (eV) =   -0.2193407005E+03  -0.2196650132E+03   0.3243127019E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9260000000E+03   0.50180E+03   0.30000E+03   0.43831E+03   0.10000E+03   0.40436E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.250096701353063         0.184793799542215         0.046464587062764     1  1  1
   1         0.127678326534316         0.248163171419781         0.157586288652229     1  1  1
   1         0.295548279394216         0.214732366455486         0.219975867271125     1  1  1
   1         0.183221190997934         0.078693668254742         0.177566804695189     1  1  1
   6         0.214498340934843         0.178825603158625         0.154759529266321     1  1  1
 Force (eV/Angstrom)
   1         0.212632433096541         0.270301032270300        -1.164558945805952
   1        -0.342313055515041         0.315280283170103        -0.300113199019272
   1         0.244535357215379         0.148150192914966         0.039828288730076
   1         0.103288439027832         0.588096900088971        -0.209784781770271
   6        -0.226665059340644        -1.321136823476962         1.641870615784306
 Velocity (bohr/fs)
   1         0.041316793873427         0.038579718841184         0.010474257978244
   1         0.023536485360473         0.046940510463824         0.034073343705025
   1         0.036534898144591        -0.036256901278741         0.063844096131365
   1         0.035172929470071        -0.022349871175245         0.038897463477018
   6         0.008026636795225         0.017254745849132         0.007427831209087
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9270000000E+03, Etot,Ep,Ek (eV) =   -0.2193407040E+03  -0.2196677665E+03   0.3270624955E+00, SCF =    10
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9270000000E+03   0.50605E+03   0.30000E+03   0.43899E+03   0.10000E+03   0.40487E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.252181326496263         0.186705984843371         0.047576216360193     1  1  1
   1         0.129087654002055         0.250496263786078         0.159533005889175     1  1  1
   1         0.297364588841416         0.212742829499535         0.223335289607676     1  1  1
   1         0.185033028641436         0.077229502080049         0.179725572368186     1  1  1
   6         0.214932196355748         0.179791748981901         0.155086646768417     1  1  1
 Force (eV/Angstrom)
   1         0.257786220988928         0.309053268148852        -1.147519707827252
   1        -0.361306920797723         0.434592265608106        -0.282991217274457
   1         0.611847270516400         0.163307616241517         0.423377427697044
   1         0.046622726522136        -0.130202262366956         0.092084678418234
   6        -0.562349327396314        -0.778030989086794         0.922008326576748
 Velocity (bohr/fs)
   1         0.037062238630093         0.033339929017397         0.031385134435598
   1         0.029900157450296         0.040158521364266         0.039347050285766
   1         0.028789611754535        -0.039073784587929         0.059654776059867
   1         0.033817104547131        -0.026491156846839         0.039961965463724
   6         0.008625511456114         0.018848048117163         0.005481805689178
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9280000000E+03, Etot,Ep,Ek (eV) =   -0.2193399928E+03  -0.2196564122E+03   0.3164194245E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9280000000E+03   0.48959E+03   0.30000E+03   0.43950E+03   0.10000E+03   0.40536E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.254019199764955         0.188322345670487         0.049786246642191     1  1  1
   1         0.130842822917945         0.252413366283815         0.161750601115891     1  1  1
   1         0.298595240683124         0.210596975187774         0.226289456870825     1  1  1
   1         0.186800239209371         0.075889964957216         0.181796196978586     1  1  1
   6         0.215411225753433         0.180820394664468         0.155339698595128     1  1  1
 Force (eV/Angstrom)
   1         0.208339510891777         0.313157851975155        -0.844237699958785
   1        -0.273023023163164         0.456814572968831        -0.254294855023574
   1         0.817004009913823         0.103521946363948         0.680260748505590
   1         0.026207375721075        -0.750051991881940         0.366514147574256
   6        -0.784573764077963        -0.128908295283263         0.059610166860625
 Velocity (bohr/fs)
   1         0.032846509386784         0.027712534013832         0.049398964986642
   1         0.035637157387787         0.032096469389766         0.044206367101146
   1         0.015866810640456        -0.041487041598042         0.049673263744130
   1         0.033158415333426        -0.018529970953472         0.035814310980280
   6         0.009647847833256         0.019536429679659         0.004736741401047
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9290000000E+03, Etot,Ep,Ek (eV) =   -0.2193396359E+03  -0.2196401745E+03   0.3005385579E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9290000000E+03   0.46501E+03   0.30000E+03   0.43975E+03   0.10000E+03   0.40582E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.255657651339772         0.189638953133379         0.052804377660516     1  1  1
   1         0.132859328310591         0.253893207814885         0.164211606296462     1  1  1
   1         0.299043859760805         0.208352030109175         0.228592481438275     1  1  1
   1         0.188542364188712         0.075268374411458         0.183515995805508     1  1  1
   6         0.215953280596822         0.181859395654767         0.155587961888871     1  1  1
 Force (eV/Angstrom)
   1         0.064066740078928         0.279021867505294        -0.289498063721142
   1        -0.104483335311756         0.392718701941552        -0.215521227674747
   1         0.834385220302707        -0.016925806398458         0.777934665137109
   1         0.065674766676241        -1.128357383873059         0.571960009296560
   6        -0.864075734866443         0.467701488158084        -0.839257517418848
 Velocity (bohr/fs)
   1         0.030382815752786         0.022356748675324         0.059652685573674
   1         0.039051396263930         0.024413129841543         0.048455472574935
   1         0.000931334236226        -0.042270233459468         0.036485068741573
   1         0.032327415866653        -0.001541281433319         0.027326573280739
   6         0.010899199426080         0.019279280175284         0.005328506330213
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9300000000E+03, Etot,Ep,Ek (eV) =   -0.2193395548E+03  -0.2196247332E+03   0.2851783782E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9300000000E+03   0.44125E+03   0.30000E+03   0.43977E+03   0.10000E+03   0.40626E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.257234778503427         0.190688482051219         0.056099614994361     1  1  1
   1         0.134975844707488         0.254997140674470         0.166878907479671     1  1  1
   1         0.298693808853789         0.206123286340484         0.230150870252379     1  1  1
   1         0.190221625560668         0.075726842755268         0.184688316943760     1  1  1
   6         0.216564747343599         0.182860825805844         0.155903643418500     1  1  1
 Force (eV/Angstrom)
   1        -0.148387706749149         0.207235766582760         0.415547563469002
   1         0.105908110362239         0.264999724593589        -0.164297169493638
   1         0.656576633123347        -0.180122432717419         0.699345131890540
   1         0.166386941182542        -1.206944729036093         0.687441638171332
   6        -0.783735470596721         0.909219137733059        -1.633458314384966
 Velocity (bohr/fs)
   1         0.031145430516793         0.017958942702382         0.058512670067455
   1         0.039038510329010         0.018464600045902         0.051890621966128
   1        -0.012553206642445        -0.040488091931620         0.023124270967653
   1         0.030228605907964         0.019579632380277         0.015936306682756
   6         0.012149914740614         0.018234175185106         0.007205337577067
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9310000000E+03, Etot,Ep,Ek (eV) =   -0.2193393065E+03  -0.2196125094E+03   0.2732028785E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9310000000E+03   0.42272E+03   0.30000E+03   0.43960E+03   0.10000E+03   0.40668E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.258953941748971         0.191539645774544         0.058997091967546     1  1  1
   1         0.136990986311514         0.255847416924570         0.169703473214856     1  1  1
   1         0.297715285585603         0.204066954998430         0.231039848880163     1  1  1
   1         0.191741622060076         0.077340593461246         0.185202621869260     1  1  1
   6         0.217239172195286         0.183789217647431         0.156350541977065     1  1  1
 Force (eV/Angstrom)
   1        -0.339695404874767         0.114638852665137         1.031730246362170
   1         0.300319419450972         0.119291488501456        -0.096436173671352
   1         0.302714732322319        -0.362459310821804         0.450062507799530
   1         0.318535997874966        -0.983620030053507         0.707186500675267
   6        -0.582692864042946         1.108045026550867        -2.089855338847345
 Velocity (bohr/fs)
   1         0.035559746453688         0.015047847793360         0.045423215937816
   1         0.035364511749354         0.014988997661853         0.054248743615090
   1        -0.021229219111969        -0.035580880064352         0.012728810971113
   1         0.025842871169211         0.039391514202366         0.003323026131273
   6         0.013187055912298         0.016703039108735         0.010031392765595
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9320000000E+03, Etot,Ep,Ek (eV) =   -0.2193396975E+03  -0.2196059846E+03   0.2662871278E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9320000000E+03   0.41202E+03   0.30000E+03   0.43932E+03   0.10000E+03   0.40710E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.260998259991525         0.192281077675594         0.060907001136288     1  1  1
   1         0.138718663444334         0.256583507869157         0.172620347245389     1  1  1
   1         0.296447005062915         0.202357568167357         0.231498029589347     1  1  1
   1         0.192956717256874         0.079895861077203         0.185040010883586     1  1  1
   6         0.217960405236522         0.184628599334899         0.156965320307066     1  1  1
 Force (eV/Angstrom)
   1        -0.380527123089696         0.027198952526796         1.267443811108388
   1         0.423220177590637         0.004087848635452        -0.005248806331295
   1        -0.177395692143573        -0.535233860939677         0.066979082330079
   1         0.512319465211979        -0.470675795909183         0.632318402455718
   6        -0.375403506561164         0.973772456325805        -1.958983150703175
 Velocity (bohr/fs)
   1         0.042073575159473         0.013765039867820         0.024629051087857
   1         0.028820682843722         0.013873131611099         0.055168401798458
   1        -0.022362628203746        -0.027461973304058         0.008052589079819
   1         0.018328457282284         0.052544440596701        -0.008791709454983
   6         0.013914266529353         0.015122906021118         0.013104526561608
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9330000000E+03, Etot,Ep,Ek (eV) =   -0.2193402508E+03  -0.2195993650E+03   0.2591142740E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9330000000E+03   0.40092E+03   0.30000E+03   0.43894E+03   0.10000E+03   0.40750E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.263406817178132         0.192996474854947         0.061603718478771     1  1  1
   1         0.140041236022883         0.257315685942414         0.175542245411022     1  1  1
   1         0.295348526942381         0.201160504911923         0.231892098205749     1  1  1
   1         0.193681422440180         0.082901657563482         0.184272147411979     1  1  1
   6         0.218711794745390         0.185389757092527         0.157737465339669     1  1  1
 Force (eV/Angstrom)
   1        -0.207429789787964        -0.037353365406786         1.005637713002939
   1         0.440198175600802        -0.047299597750735         0.109330726430795
   1        -0.668079861315774        -0.659878278393587        -0.349180583811811
   1         0.725862937620223         0.257588373971402         0.482261240130521
   6        -0.285583116821171         0.489790994096422        -1.250605232208916
 Velocity (bohr/fs)
   1         0.047391168636716         0.013856878297666         0.004070872042566
   1         0.021011764022458         0.014263946839568         0.054227065235697
   1        -0.014715987455465        -0.016653153172004         0.010604872811296
   1         0.007130101544425         0.054471643526305        -0.018872178461251
   6         0.014415966050406         0.014012037727974         0.015540655974099
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9340000000E+03, Etot,Ep,Ek (eV) =   -0.2193391805E+03  -0.2195865185E+03   0.2473380417E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9340000000E+03   0.38270E+03   0.30000E+03   0.43837E+03   0.10000E+03   0.40788E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.266013925277439         0.193747626516825         0.061337843678784     1  1  1
   1         0.140942452779666         0.258093138989499         0.178359492670238     1  1  1
   1         0.294889532024127         0.200595074338473         0.232620400992105     1  1  1
   1         0.193711334706288         0.085660891553575         0.183042665532107     1  1  1
   6         0.219486125377256         0.186111569543037         0.158610072503138     1  1  1
 Force (eV/Angstrom)
   1         0.110875467778315        -0.080247838045529         0.422917670334953
   1         0.357079027752591        -0.034418503207125         0.241324544960902
   1        -0.992071079939505        -0.693767708885119        -0.631660453716654
   1         0.906456735580906         0.994761738231304         0.312645474111441
   6        -0.375595369810182        -0.181096453104947        -0.348956317932653
 Velocity (bohr/fs)
   1         0.048264424179210         0.014920485814981        -0.008849252922268
   1         0.013801038264755         0.015003020793983         0.051055672667511
   1         0.000298731519859        -0.004410522947250         0.019475784589246
   1        -0.007632906180931         0.043145152346400        -0.026061465067273
   6         0.014917811198763         0.013777733586424         0.016754749021087
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9350000000E+03, Etot,Ep,Ek (eV) =   -0.2193376301E+03  -0.2195830611E+03   0.2454310160E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9350000000E+03   0.37975E+03   0.30000E+03   0.43779E+03   0.10000E+03   0.40826E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.268514903850481         0.194575591068030         0.060667153883187     1  1  1
   1         0.141501875009542         0.258903537281491         0.180945745101237     1  1  1
   1         0.295380143324865         0.200693715265759         0.233953326478658     1  1  1
   1         0.192873590439754         0.087467943838002         0.181513920733924     1  1  1
   6         0.220290627889283         0.186847929618251         0.159510711610160     1  1  1
 Force (eV/Angstrom)
   1         0.438219839938729        -0.113245582708065        -0.192502800126453
   1         0.208068671709716         0.019498541144529         0.373119386154800
   1        -0.995176554589206        -0.610635817703445        -0.633868833949140
   1         0.959764392312590         1.388091377627174         0.199850093080408
   6        -0.599516611448904        -0.674881812308638         0.246439891527083
 Velocity (bohr/fs)
   1         0.043298302406086         0.016670476893499        -0.010933168569903
   1         0.008689735625875         0.015137959751595         0.045498525589776
   1         0.018271774828961         0.007386749153406         0.030921470723651
   1        -0.024511362883155         0.021594178272296        -0.030696571867663
   6         0.015657936939081         0.014427434912591         0.016832560644210
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9360000000E+03, Etot,Ep,Ek (eV) =   -0.2193387558E+03  -0.2196068248E+03   0.2680689782E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9360000000E+03   0.41477E+03   0.30000E+03   0.43756E+03   0.10000E+03   0.40867E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.270596420256239         0.195511953809433         0.060180726949263     1  1  1
   1         0.141862134791658         0.259695271652816         0.183174849242477     1  1  1
   1         0.296823333391723         0.201376854201056         0.235892988517576     1  1  1
   1         0.191117163778243         0.087946320958544         0.179793880276495     1  1  1
   6         0.221143290056110         0.187638503495871         0.160391554001165     1  1  1
 Force (eV/Angstrom)
   1         0.673213380063840        -0.145546636844871        -0.645709260374845
   1         0.039694767013441         0.078329676063555         0.483748597101784
   1        -0.680476111057974        -0.424199075561991        -0.356115976389336
   1         0.801845271847411         1.186673633335899         0.176496268969734
   6        -0.825567335040680        -0.687958367359256         0.333604140080453
 Velocity (bohr/fs)
   1         0.033246290240517         0.019011042653531        -0.003352220225146
   1         0.006448916244732         0.014253182860088         0.037748849552595
   1         0.033426694330390         0.016745991570540         0.039875080511585
   1        -0.040443693729879        -0.001692483263358        -0.034100319516835
   6         0.016739598667356         0.015461852616708         0.016392297857411
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9370000000E+03, Etot,Ep,Ek (eV) =   -0.2193411746E+03  -0.2196407675E+03   0.2995929103E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9370000000E+03   0.46355E+03   0.30000E+03   0.43782E+03   0.10000E+03   0.40914E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.272033539677401         0.196587633172695         0.060312370173528     1  1  1
   1         0.142184398911589         0.260412029191305         0.184940911283685     1  1  1
   1         0.298917872298400         0.202466034687599         0.238173523254731     1  1  1
   1         0.188593214232321         0.087288819123520         0.177904898340949     1  1  1
   6         0.222062270715388         0.188484341626151         0.161245597701492     1  1  1
 Force (eV/Angstrom)
   1         0.776119135709173        -0.177695892717900        -0.854507490545845
   1        -0.107666589275024         0.116246023246631         0.555388682926445
   1        -0.204493257789365        -0.188342640340768         0.055208232448805
   1         0.445246607153489         0.503653416717660         0.189529475670729
   6        -0.906404945898848        -0.247435234539122         0.048077392940860
 Velocity (bohr/fs)
   1         0.020138252961884         0.021934509202054         0.010216023696167
   1         0.007063666255792         0.012493403449693         0.028350695536183
   1         0.041430524611609         0.022285934654262         0.042596547036400
   1        -0.051722628454603        -0.016980120671649        -0.037410725550972
   6         0.018054193597247         0.016171831465701         0.016102595410285
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9380000000E+03, Etot,Ep,Ek (eV) =   -0.2193413435E+03  -0.2196543709E+03   0.3130274139E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9380000000E+03   0.48434E+03   0.30000E+03   0.43828E+03   0.10000E+03   0.40962E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.272727761162266         0.197833402288825         0.061261944333998     1  1  1
   1         0.142609721032927         0.261017516530672         0.186175357639355     1  1  1
   1         0.301208151281836         0.203735495948560         0.240401212906555     1  1  1
   1         0.185643076527417         0.086149222379772         0.175834499597255     1  1  1
   6         0.223054063617848         0.189350056429160         0.162095779305917     1  1  1
 Force (eV/Angstrom)
   1         0.737958518467037        -0.210142329732959        -0.814628626161133
   1        -0.207784536446438         0.118394413596769         0.578966650397697
   1         0.253841490132463         0.042196234654907         0.433514879430662
   1         0.001780628549876        -0.303991591961793         0.170856952623039
   6        -0.786910349442266         0.357100984537419        -0.372774132948827
 Velocity (bohr/fs)
   1         0.006444648411032         0.025442191409303         0.025312006296984
   1         0.009916665874957         0.010371270978541         0.018091371444156
   1         0.040984209868686         0.023607710377238         0.038176442816197
   1        -0.055765627287786        -0.018785899962141        -0.040670128541920
   6         0.019339447250820         0.016088593390521         0.016349045479298
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9390000000E+03, Etot,Ep,Ek (eV) =   -0.2193405838E+03  -0.2196446224E+03   0.3040386695E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9390000000E+03   0.47043E+03   0.30000E+03   0.43860E+03   0.10000E+03   0.41009E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.272715611891381         0.199280318749357         0.062991277551268     1  1  1
   1         0.143233933628960         0.261509677240810         0.186855619579288     1  1  1
   1         0.303255454270365         0.204964567153145         0.242213943959287     1  1  1
   1         0.182691234412438         0.085300605095142         0.173600557305069     1  1  1
   6         0.224109069665806         0.190187085020951         0.162975906158262     1  1  1
 Force (eV/Angstrom)
   1         0.566796397237593        -0.243563044404237        -0.534978704395857
   1        -0.246884987886733         0.077555604724637         0.549067948081497
   1         0.586655891919984         0.234858869292815         0.680128767507176
   1        -0.419590308927145        -0.946612961907159         0.088362430619404
   6        -0.487720297324941         0.876145166460335        -0.781008903304518
 Velocity (bohr/fs)
   1        -0.005355801719223         0.029545588589028         0.037518110146811
   1         0.014028783011333         0.008599061967184         0.007889213273043
   1         0.033382592643766         0.021101971638019         0.028104439131530
   1        -0.051986877548746        -0.007475195941815        -0.043014557651118
   6         0.020306912495018         0.015152539646906         0.017224785435616
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9400000000E+03, Etot,Ep,Ek (eV) =   -0.2193399851E+03  -0.2196295231E+03   0.2895379363E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9400000000E+03   0.44799E+03   0.30000E+03   0.43870E+03   0.10000E+03   0.41054E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.272160927519330         0.200960372720254         0.065232690109418     1  1  1
   1         0.144094463485533         0.261927602055907         0.187010316014197     1  1  1
   1         0.304741212733868         0.205968832446768         0.243375658647969     1  1  1
   1         0.180141022356880         0.085358081712231         0.171282034870050     1  1  1
   6         0.225203254680135         0.190953732162143         0.163918772088159     1  1  1
 Force (eV/Angstrom)
   1         0.288169568020151        -0.279119639270945        -0.066625566743290
   1        -0.224333114594930        -0.006439661425516         0.470258873765400
   1         0.722072860394944         0.361312005088232         0.733039235330722
   1        -0.723975676119252        -1.276710067381609        -0.034132185866104
   6        -0.078355557911531         1.199777896865980        -1.113991648312922
 Velocity (bohr/fs)
   1        -0.013088275546034         0.034272829596835         0.042959132912295
   1         0.018290568617103         0.007955875931043        -0.001329771214277
   1         0.021546202383927         0.015710089540036         0.015323480545024
   1        -0.041644250581207         0.012632957869125        -0.043505026237257
   6         0.020736573210388         0.013576880518913         0.018663121455605
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9410000000E+03, Etot,Ep,Ek (eV) =   -0.2193398798E+03  -0.2196257186E+03   0.2858387833E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9410000000E+03   0.44227E+03   0.30000E+03   0.43873E+03   0.10000E+03   0.41098E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.271330408462195         0.202907598822921         0.067537876376734     1  1  1
   1         0.145169724045433         0.262351690887536         0.186714882654888     1  1  1
   1         0.305535806125976         0.206627251425580         0.243835711297801     1  1  1
   1         0.178283796739837         0.086637619776681         0.168996183618197     1  1  1
   6         0.226303734059871         0.191624000173471         0.164951125869117     1  1  1
 Force (eV/Angstrom)
   1        -0.026335783320238        -0.316491715067741         0.461465739475151
   1        -0.155634251780754        -0.117125396726480         0.351807765369437
   1         0.674939925879689         0.429854272788665         0.612590019028814
   1        -0.892648305714602        -1.314477678561039        -0.167787872746660
   6         0.393841471114793         1.314875995606051        -1.251766365914668
 Velocity (bohr/fs)
   1        -0.015456349796284         0.039659651289775         0.039388123742939
   1         0.021727065313971         0.009073421677768        -0.008764697315795
   1         0.008911354630271         0.008554632147654         0.003153355168408
   1        -0.027023197655952         0.036068149724762        -0.041678823052829
   6         0.020497114307660         0.011668217606777         0.020458769991716
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9420000000E+03, Etot,Ep,Ek (eV) =   -0.2193404502E+03  -0.2196377761E+03   0.2973259269E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9420000000E+03   0.46004E+03   0.30000E+03   0.43895E+03   0.10000E+03   0.41144E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.270525097904863         0.205157769449388         0.069401349600581     1  1  1
   1         0.146393957049312         0.262887891650842         0.186082700398609     1  1  1
   1         0.305684349891176         0.206874215722409         0.243709395386423     1  1  1
   1         0.177281010285087         0.089175370285307         0.166870938204629     1  1  1
   6         0.227372575835357         0.192188643131472         0.166084035055750     1  1  1
 Force (eV/Angstrom)
   1        -0.289190539812428        -0.338192028897828         0.859494914803403
   1        -0.059995615354563        -0.243269045468331         0.204300054097656
   1         0.433149445693373         0.437018133504175         0.309154950667986
   1        -0.910117929136121        -1.051259918146311        -0.298476522219145
   6         0.822541009547457         1.190127215882648        -1.068329990571430
 Velocity (bohr/fs)
   1        -0.012602670077516         0.045580734842529         0.027441105849219
   1         0.023677262598608         0.012332897147952        -0.013794241570949
   1        -0.001110415137924         0.000714474217129        -0.005183080599566
   1        -0.010718639002977         0.057464327807860        -0.037461839714363
   6         0.019573860362152         0.009766879717352         0.022219760592237
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9430000000E+03, Etot,Ep,Ek (eV) =   -0.2193419949E+03  -0.2196552090E+03   0.3132141279E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9430000000E+03   0.48463E+03   0.30000E+03   0.43940E+03   0.10000E+03   0.41193E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.269996599302472         0.207731656047773         0.070442117946931     1  1  1
   1         0.147675617601080         0.263656948509982         0.185254962999323     1  1  1
   1         0.305418284848902         0.206702868120243         0.243287157670930     1  1  1
   1         0.177149384841882         0.092719382317159         0.165031393248875     1  1  1
   6         0.228375342225569         0.192657682206626         0.167302764055507     1  1  1
 Force (eV/Angstrom)
   1        -0.411461272845592        -0.311241308588764         0.919823701265650
   1         0.021189544581899        -0.348288277916770         0.046225830645132
   1         0.032878729488452         0.389581365106815        -0.132832799465717
   1        -0.750800095205320        -0.497533595900482        -0.393511487690352
   6         1.107298054808882         0.759845890662951        -0.435109960657852
 Velocity (bohr/fs)
   1        -0.006265842620937         0.051454332726463         0.011348611893435
   1         0.024028232039222         0.017683053418506        -0.016060045036153
   1        -0.005325262060005        -0.006761447922459        -0.006777771469918
   1         0.004303017616801         0.071471909158646        -0.031203369327791
   6         0.018109081348406         0.008286818640451         0.023360895793437
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9440000000E+03, Etot,Ep,Ek (eV) =   -0.2193430380E+03  -0.2196537341E+03   0.3106960929E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9440000000E+03   0.48073E+03   0.30000E+03   0.43982E+03   0.10000E+03   0.41241E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.269861949680734         0.210603461503203         0.070602434957929     1  1  1
   1         0.148936995610881         0.264759385427668         0.184382978431516     1  1  1
   1         0.305120748426576         0.206158614892070         0.242992066946221     1  1  1
   1         0.177736422057072         0.096739631391273         0.163568515815752     1  1  1
   6         0.229289158466506         0.193065682246168         0.168556445790695     1  1  1
 Force (eV/Angstrom)
   1        -0.386504076890357        -0.212664672426506         0.606902741629635
   1         0.053431575888367        -0.397724348126867        -0.108250641245557
   1        -0.417325067445161         0.311736673826010        -0.601445550086562
   1        -0.414359627677289         0.302798552927540        -0.427592240360399
   6         1.169970024928377        -0.010939081924412         0.530516098039954
 Velocity (bohr/fs)
   1         0.000951106862749         0.056192637466686        -0.002459390693931
   1         0.023353344518069         0.024430132647108        -0.015499080922879
   1        -0.001848256697379        -0.013104300855422        -0.000136819256346
   1         0.014840942431770         0.073233129703253        -0.023777151976162
   6         0.016380598101548         0.007718386278938         0.023288480994503
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9450000000E+03, Etot,Ep,Ek (eV) =   -0.2193413409E+03  -0.2196203734E+03   0.2790325313E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9450000000E+03   0.43174E+03   0.30000E+03   0.43974E+03   0.10000E+03   0.41284E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.270097260117808         0.213678828678735         0.070181827245459     1  1  1
   1         0.150147229143457         0.266242522400081         0.183614610917180     1  1  1
   1         0.305222673784157         0.205315968645353         0.243272677344442     1  1  1
   1         0.178720082545833         0.100470042978159         0.162514927856790     1  1  1
   6         0.230108990068066         0.193474561031018         0.169767510738190     1  1  1
 Force (eV/Angstrom)
   1        -0.286187236310731        -0.052304716763739         0.088468643724929
   1         0.024511217767055        -0.371577193541721        -0.249639431248056
   1        -0.732610410573946         0.239285089525466        -0.914852229213814
   1         0.025806030915569         1.182932820625955        -0.389825388399188
   6         0.974118943571782        -1.005605337046376         1.461356335792187
 Velocity (bohr/fs)
   1         0.007035054276120         0.058589070716754        -0.008748460967677
   1         0.022648415156644         0.031387841231548        -0.012262255445740
   1         0.008551977168800        -0.018087845857513         0.013576864525858
   1         0.018355094619533         0.059795894273406        -0.016384272403404
   6         0.014753199950754         0.008489959908548         0.021776617651582
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9460000000E+03, Etot,Ep,Ek (eV) =   -0.2193386072E+03  -0.2195819645E+03   0.2433573128E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9460000000E+03   0.37654E+03   0.30000E+03   0.43910E+03   0.10000E+03   0.41322E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.270606507760484         0.216804261706731         0.069676537723423     1  1  1
   1         0.151334000642619         0.268081331482041         0.183085197204856     1  1  1
   1         0.306025850711356         0.204244279728488         0.244428980406109     1  1  1
   1         0.179679041611541         0.103068156299497         0.161834479101894     1  1  1
   6         0.230850569906185         0.193964220906790         0.170861183748033     1  1  1
 Force (eV/Angstrom)
   1        -0.187571097964700         0.133873333403726        -0.417845239338037
   1        -0.049136010148077        -0.270011278393519        -0.373864545843119
   1        -0.733058832521070         0.200015887689880        -0.903723962711088
   1         0.377239955384895         1.791777868469918        -0.310560684944145
   6         0.599441013762098        -1.860701368287272         1.999689928997908
 Velocity (bohr/fs)
   1         0.011319814218481         0.057851348726771        -0.005769516766109
   1         0.022871126434419         0.037190488668312        -0.006623167599341
   1         0.021807766897901        -0.022060966948230         0.030024411419589
   1         0.014709870520899         0.032892048412320        -0.010049848343427
   6         0.013558842532592         0.010665532984292         0.019149627646093
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9470000000E+03, Etot,Ep,Ek (eV) =   -0.2193389936E+03  -0.2195778896E+03   0.2388959990E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9470000000E+03   0.36964E+03   0.30000E+03   0.43841E+03   0.10000E+03   0.41359E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.271295297660496         0.219801551749281         0.069571207887618     1  1  1
   1         0.152567804921746         0.270178594211472         0.182913645045976     1  1  1
   1         0.307530708435752         0.202981136454483         0.246450324201847     1  1  1
   1         0.180276908196146         0.103951187464570         0.161451297713984     1  1  1
   6         0.231543996162328         0.194603352430006         0.171794220046815     1  1  1
 Force (eV/Angstrom)
   1        -0.134979440570365         0.305257536465284        -0.766740922677382
   1        -0.129680213223260        -0.118849861476257        -0.478836773763711
   1        -0.409063500057518         0.184807046967338        -0.566361715554530
   1         0.425049819073057         1.772109365134666        -0.255716047089403
   6         0.253427434962587        -2.147350102118962         2.060618885658255
 Velocity (bohr/fs)
   1         0.014237022269324         0.053879766119054         0.004944104437076
   1         0.024488374164989         0.040707422334087         0.001088824344057
   1         0.032137337199589        -0.025541378322613         0.043320144223329
   1         0.007453810122467         0.000659578494941        -0.004928334520521
   6         0.012911501607511         0.013707708774127         0.016067787688096
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9480000000E+03, Etot,Ep,Ek (eV) =   -0.2193416505E+03  -0.2196031664E+03   0.2615158842E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9480000000E+03   0.40464E+03   0.30000E+03   0.43807E+03   0.10000E+03   0.41399E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.272113289307029         0.222506650576017         0.070199799202478     1  1  1
   1         0.153925738549513         0.272389619522905         0.183200433410716     1  1  1
   1         0.309427120002884         0.201541096661003         0.249013787023294     1  1  1
   1         0.180467918901435         0.103137963081131         0.161312886638930     1  1  1
   6         0.232217064387430         0.195414982325544         0.172561725162118     1  1  1
 Force (eV/Angstrom)
   1        -0.139947603696051         0.432981812585769        -0.902319308668728
   1        -0.182045263269240         0.044434134097502        -0.561060497747167
   1         0.072271658163870         0.160496078937563        -0.066458749369226
   1         0.156839774748323         1.122616548442612        -0.258225352553625
   6         0.095363669603343        -1.762816920230618         1.783334841234172
 Velocity (bohr/fs)
   1         0.016723514434461         0.047202989877162         0.020039400716342
   1         0.027307678308169         0.041380452241290         0.010493851867119
   1         0.035183346290420        -0.028664365075157         0.049043492147031
   1         0.002191090625836        -0.025520869934700        -0.000280151338099
   6         0.012646763526711         0.016675588687207         0.013150164735511
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9490000000E+03, Etot,Ep,Ek (eV) =   -0.2193424718E+03  -0.2196195831E+03   0.2771113483E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9490000000E+03   0.42877E+03   0.30000E+03   0.43798E+03   0.10000E+03   0.41442E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.273065238204701         0.224797301052977         0.071692086722533     1  1  1
   1         0.155457925129145         0.274558112670134         0.184024266498021     1  1  1
   1         0.311254353446152         0.199947430703263         0.251640863877024     1  1  1
   1         0.180508803241287         0.101250174911386         0.161421647773252     1  1  1
   6         0.232882471971742         0.196368220731561         0.173185973545733     1  1  1
 Force (eV/Angstrom)
   1        -0.200709376326809         0.498000554303742        -0.816884922656930
   1        -0.187294091508874         0.188274890032561        -0.615278476642935
   1         0.518635231305450         0.107219841550703         0.406322926349881
   1        -0.229419312122708         0.201552880953736        -0.288087678268293
   6         0.101696387460356        -0.991039246628631         1.311038485897482
 Velocity (bohr/fs)
   1         0.019804480565263         0.038783009342586         0.035588208811482
   1         0.030648053258851         0.039275787831864         0.021132883946234
   1         0.029839072667169        -0.031085638473533         0.045969696276827
   1         0.002847513683496        -0.037496908597226         0.004660806996778
   6         0.012497191761187         0.018765809988347         0.010801485410902
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9500000000E+03, Etot,Ep,Ek (eV) =   -0.2193411991E+03  -0.2196126838E+03   0.2714847509E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9500000000E+03   0.42006E+03   0.30000E+03   0.43780E+03   0.10000E+03   0.41484E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.274209305263888         0.226611267517077         0.073966293016798     1  1  1
   1         0.157169388816710         0.276546389893251         0.185437041526732     1  1  1
   1         0.312585151451482         0.198251134369138         0.253879010153517     1  1  1
   1         0.180769286771111         0.099169461181085         0.161806165208136     1  1  1
   6         0.233539710202909         0.197401070122663         0.173704905146284     1  1  1
 Force (eV/Angstrom)
   1        -0.311919338202724         0.488921562210587        -0.526766677100275
   1        -0.141633357072558         0.287319710897895        -0.636523730280926
   1         0.809181720377398         0.027584934892342         0.730549981796538
   1        -0.534726496461298        -0.621867127525692        -0.298522329534907
   6         0.179553025140413        -0.176678273895672         0.730511034849086
 Velocity (bohr/fs)
   1         0.024440791575346         0.029857099136619         0.047740447905986
   1         0.033622935289750         0.034974420346717         0.032454419767213
   1         0.017830045123496        -0.032304838357427         0.035687602762143
   1         0.009758592843193        -0.033695507088016         0.009966218809886
   6         0.012283718915282         0.019652126443246         0.009251916356805
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9510000000E+03, Etot,Ep,Ek (eV) =   -0.2193396997E+03  -0.2196007716E+03   0.2610718413E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9510000000E+03   0.40395E+03   0.30000E+03   0.43746E+03   0.10000E+03   0.41524E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.275651940187183         0.227957240340940         0.076744718134338     1  1  1
   1         0.159016423351378         0.278259645910909         0.187459094363287     1  1  1
   1         0.313141404155067         0.196528433852638         0.255417877094058     1  1  1
   1         0.181541608229452         0.097683996020797         0.162476426947401     1  1  1
   6         0.234182524794190         0.198448112222555         0.174165154203942     1  1  1
 Force (eV/Angstrom)
   1        -0.455459176243069         0.407081041419133        -0.088034387278713
   1        -0.058913698897228         0.334085178099442        -0.618768089599270
   1         0.898879884938239        -0.062620053132595         0.856418774777066
   1        -0.677308590311163        -1.170500883902146        -0.267674813117971
   6         0.291336992508144         0.498823966108184         0.118969036756626
 Velocity (bohr/fs)
   1         0.031381107938022         0.021753482194122         0.053300824964473
   1         0.035436720778700         0.029354317049885         0.043807516307503
   1         0.002382013044578        -0.031987974124439         0.021334757300660
   1         0.020720467311283        -0.017484991933532         0.015087012811386
   6         0.011926305787745         0.019407612660705         0.008607147264675
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9520000000E+03, Etot,Ep,Ek (eV) =   -0.2193391533E+03  -0.2196070245E+03   0.2678712672E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9520000000E+03   0.41447E+03   0.30000E+03   0.43723E+03   0.10000E+03   0.41566E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.277530538697163         0.228913556923046         0.079607409393020     1  1  1
   1         0.160919849828103         0.279653117016768         0.190073429383929     1  1  1
   1         0.312837252855224         0.194865672984708         0.256136983625254     1  1  1
   1         0.182962246590223         0.097318929329090         0.163402905879510     1  1  1
   6         0.234801936048980         0.199455083389374         0.174615846382554     1  1  1
 Force (eV/Angstrom)
   1        -0.589534260186564         0.277163642447050         0.379680997722623
   1         0.037862747957067         0.334190876392377        -0.557161723077108
   1         0.780946129695488        -0.143828814265360         0.770225194164172
   1        -0.649001477962536        -1.399158533910809        -0.193864898381595
   6         0.415736842249540         0.936327033018529        -0.393155671773940
 Velocity (bohr/fs)
   1         0.040832226140073         0.015565043912213         0.050663117881880
   1         0.035627109558826         0.023310302071014         0.054442847850725
   1        -0.012810651014085        -0.030120811537156         0.006623081717660
   1         0.032715866316518         0.005755493652426         0.019261265219350
   6         0.011389625329022         0.018318309876912         0.008815259348341
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9530000000E+03, Etot,Ep,Ek (eV) =   -0.2193403118E+03  -0.2196387019E+03   0.2983900995E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9530000000E+03   0.46169E+03   0.30000E+03   0.43748E+03   0.10000E+03   0.41612E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.279973436894033         0.229604573645224         0.082106671615254     1  1  1
   1         0.162787034243493         0.280726702036872         0.193221077236602     1  1  1
   1         0.311785583240967         0.193340584446168         0.256118833875936     1  1  1
   1         0.185004106405858         0.098293131236201         0.164514951467951     1  1  1
   6         0.235387950826628         0.200386838647526         0.175098121074600     1  1  1
 Force (eV/Angstrom)
   1        -0.643094423087921         0.149780060954249         0.700688210252007
   1         0.123663160003872         0.303723143742460        -0.452358998841897
   1         0.470490699470938        -0.201500520327349         0.482554217481639
   1        -0.459067656800040        -1.302237879814381        -0.081176313640478
   6         0.502252471222277         1.053776008581663        -0.645179181235488
 Velocity (bohr/fs)
   1         0.051980352988284         0.011703684342096         0.040892054513951
   1         0.034166238709676         0.017540887071013         0.063573144116388
   1        -0.024128882289548        -0.026997587748285        -0.004707292127571
   1         0.042737453059173         0.030187433535172         0.021748789939254
   6         0.010692856615997         0.016807789531268         0.009603372269268
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9540000000E+03, Etot,Ep,Ek (eV) =   -0.2193426302E+03  -0.2196780167E+03   0.3353864161E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9540000000E+03   0.51893E+03   0.30000E+03   0.43829E+03   0.10000E+03   0.41664E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.283031902337960         0.230152221529988         0.083935238062272     1  1  1
   1         0.164535848807998         0.281509564555351         0.196801721199336     1  1  1
   1         0.310283561929911         0.192008371348817         0.255638785281679     1  1  1
   1         0.187485383830422         0.100513829704176         0.165704698678611     1  1  1
   6         0.235933619256610         0.201233943225711         0.175632223532649     1  1  1
 Force (eV/Angstrom)
   1        -0.545919357671823         0.072485021454033         0.735326935220670
   1         0.183053874637074         0.255301285580945        -0.308510821575668
   1         0.004214596790482        -0.222039331011130         0.026298028880024
   1        -0.115230381366022        -0.865711608769982         0.066255229419364
   6         0.466972962906708         0.760318565166785        -0.513134988125343
 Velocity (bohr/fs)
   1         0.062734018412464         0.009693476916099         0.027904462050052
   1         0.031392231861482         0.012484964444914         0.070454594619761
   1        -0.028422206735140        -0.023167013259745        -0.009309448045578
   1         0.047931513091223         0.049794778575244         0.021883739045880
   6         0.009957198860010         0.015430862454987         0.010482551428785
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9550000000E+03, Etot,Ep,Ek (eV) =   -0.2193438951E+03  -0.2196900325E+03   0.3461373650E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9550000000E+03   0.53557E+03   0.30000E+03   0.43926E+03   0.10000E+03   0.41717E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.286612919469559         0.230630487060455         0.085059952693832     1  1  1
   1         0.166109444982126         0.282048053768926         0.200677670408556     1  1  1
   1         0.308777506424729         0.190888693354899         0.255133564326009     1  1  1
   1         0.190076959286019         0.103563183642676         0.166831026665417     1  1  1
   6         0.236441775370393         0.202019970797958         0.176207546539758     1  1  1
 Force (eV/Angstrom)
   1        -0.287527359376527         0.057117988821531         0.481477736872546
   1         0.207577156048663         0.202552671071428        -0.137843298394885
   1        -0.508817376917282        -0.205849188365336        -0.484453824229667
   1         0.355181392250231        -0.118342372149322         0.238871444100995
   6         0.225355414948597         0.061189872638842        -0.091658396989527
 Velocity (bohr/fs)
   1         0.070271868090111         0.008521322788853         0.016899450550599
   1         0.027859290968557         0.008344046700605         0.074491505666999
   1        -0.023858483793151        -0.019297108595325        -0.005165800415026
   1         0.045761350784447         0.058694748820649         0.019124115724328
   6         0.009431710441191         0.014807324284609         0.010941599374560
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9560000000E+03, Etot,Ep,Ek (eV) =   -0.2193419672E+03  -0.2196573269E+03   0.3153597372E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9560000000E+03   0.48795E+03   0.30000E+03   0.43975E+03   0.10000E+03   0.41766E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.290469156566859         0.231054079494913         0.085723798883116     1  1  1
   1         0.167484349185195         0.282392660427096         0.204685562636830     1  1  1
   1         0.307758488749016         0.189966053328723         0.255092060510778     1  1  1
   1         0.192328556623343         0.106725814396553         0.167728707921717     1  1  1
   6         0.236931828501233         0.202801082938194         0.176790232540109     1  1  1
 Force (eV/Angstrom)
   1         0.066116036035274         0.072443096132267         0.083837759631900
   1         0.201556956134144         0.151647055824876         0.045973460931818
   1        -0.887876108304552        -0.170650442607791        -0.857189412944895
   1         0.860965083760407         0.773853833145946         0.412769433338519
   6        -0.240430426452422        -0.826234003907574         0.327281055263397
 Velocity (bohr/fs)
   1         0.072274353957698         0.007349547842143         0.011786630323546
   1         0.024159004708443         0.005140597406733         0.075322393845621
   1        -0.011226523858582        -0.015891974753037         0.006968274668586
   1         0.034762292134801         0.052766179238581         0.013230552431710
   6         0.009443152618360         0.015388005134515         0.010762757971990
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9570000000E+03, Etot,Ep,Ek (eV) =   -0.2193389676E+03  -0.2196121464E+03   0.2731788280E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9570000000E+03   0.42268E+03   0.30000E+03   0.43958E+03   0.10000E+03   0.41809E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.294262107675621         0.231408329705814         0.086307395925395     1  1  1
   1         0.168666323926961         0.282592111168301         0.208649449263799     1  1  1
   1         0.307589342308528         0.189206759180529         0.255871054756470     1  1  1
   1         0.193756041843697         0.109147715552113         0.168231288031704     1  1  1
   6         0.237441195602896         0.203648567124930         0.177346627788305     1  1  1
 Force (eV/Angstrom)
   1         0.407735285152965         0.074345659312438        -0.282393765831468
   1         0.173429005452050         0.099449720589712         0.219158070776291
   1        -0.962239674405140        -0.146597103963880        -0.908694978486363
   1         1.198660988724265         1.404274181705590         0.534942338298635
   6        -0.822930714686987        -1.438261007849477         0.443140695576245
 Velocity (bohr/fs)
   1         0.067988753024117         0.006021962586508         0.013582408381953
   1         0.020767560778259         0.002869630689318         0.072924494147968
   1         0.005506273056977        -0.013022727964077         0.022939266956916
   1         0.016134644549199         0.033066777682630         0.004659267997790
   6         0.010250260896114         0.017106793416511         0.010177995421990
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9580000000E+03, Etot,Ep,Ek (eV) =   -0.2193394228E+03  -0.2196016192E+03   0.2621964490E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9580000000E+03   0.40569E+03   0.30000E+03   0.43924E+03   0.10000E+03   0.41849E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.297664776303306         0.231691416567771         0.087161299079465     1  1  1
   1         0.169682293162206         0.282696369059861         0.212403558717378     1  1  1
   1         0.308341247592511         0.188587787156854         0.257519847971394     1  1  1
   1         0.194036173862882         0.110225451432541         0.168221823610284     1  1  1
   6         0.238016669395162         0.204611587982926         0.177867425185633     1  1  1
 Force (eV/Angstrom)
   1         0.665372311423781         0.039523238561969        -0.511326483985174
   1         0.134162254478517         0.045587961728469         0.375032345801874
   1        -0.710394810160103        -0.149354312604333        -0.614276634439092
   1         1.184848925668039         1.377462588188076         0.556248880982228
   6        -1.277811083839785        -1.319307180850545         0.199118784185081
 Velocity (bohr/fs)
   1         0.058283365042526         0.004992110746457         0.020760964379404
   1         0.017985647271267         0.001557882470091         0.067550523684772
   1         0.020633895558094        -0.010346087401044         0.036713310152159
   1        -0.005422269735017         0.007908224429816        -0.005209671686367
   6         0.011844757844908         0.019199832202172         0.009690510105359
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9590000000E+03, Etot,Ep,Ek (eV) =   -0.2193425850E+03  -0.2196201966E+03   0.2776115566E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9590000000E+03   0.42954E+03   0.30000E+03   0.43914E+03   0.10000E+03   0.41892E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.300430553383954         0.231936671953847         0.088504641769618     1  1  1
   1         0.170569842857982         0.282756990348316         0.215798688804360     1  1  1
   1         0.309773139767866         0.188111776446082         0.259756624168626     1  1  1
   1         0.193182173528921         0.109984685981137         0.167679920125404     1  1  1
   6         0.238694790786382         0.205680589854946         0.178372227209809     1  1  1
 Force (eV/Angstrom)
   1         0.792514753199756        -0.038080542838341        -0.556037864855393
   1         0.091057324254708        -0.008388693361047         0.502250037770983
   1        -0.279265347847344        -0.167785821763383        -0.135189217605999
   1         0.821558655341239         0.705230731928929         0.466126740247222
   6        -1.426633016539629        -0.494357909337888        -0.274177834445755
 Velocity (bohr/fs)
   1         0.045097958806795         0.004979062733581         0.030414409342669
   1         0.015948718821940         0.001221445254206         0.059616215951651
   1         0.029584569128969        -0.007477812068364         0.043491621009574
   1        -0.023568599222405        -0.010928047704390        -0.014456230091698
   6         0.013897474589662         0.020576433293495         0.009747481136594
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9600000000E+03, Etot,Ep,Ek (eV) =   -0.2193433587E+03  -0.2196234351E+03   0.2800763631E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9600000000E+03   0.43335E+03   0.30000E+03   0.43909E+03   0.10000E+03   0.41935E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.302437738712964         0.232218377873592         0.090380221539490     1  1  1
   1         0.171370232870197         0.282825641258383         0.218713067290977     1  1  1
   1         0.311472343546620         0.187796369610403         0.262122802910066     1  1  1
   1         0.191541780743700         0.109068876672085         0.166691842106938     1  1  1
   6         0.239487514762905         0.206789303898083         0.178899054161417     1  1  1
 Force (eV/Angstrom)
   1         0.773901450945445        -0.151752369845839        -0.415496373057758
   1         0.047531355595738        -0.057677458301204         0.597612807489471
   1         0.151205770707789        -0.180284225454071         0.331290375570451
   1         0.305773514103679        -0.192467421724979         0.308334859130906
   6        -1.273799626224264         0.583357827963557        -0.820083647942009
 Velocity (bohr/fs)
   1         0.030930994515071         0.006695947485076         0.039201148665385
   1         0.014695296600258         0.001818960020087         0.049668848442707
   1         0.030742764155137        -0.004329800756365         0.041718045062711
   1        -0.033764404492533        -0.015565576023200        -0.021460607213607
   6         0.015947146573307         0.020508880918048         0.010578043272347
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9610000000E+03, Etot,Ep,Ek (eV) =   -0.2193415456E+03  -0.2195962950E+03   0.2547493566E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9610000000E+03   0.39417E+03   0.30000E+03   0.43864E+03   0.10000E+03   0.41975E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.303704148864101         0.232645340516436         0.092653512670779     1  1  1
   1         0.172125126070960         0.282949500786266         0.221055413339581     1  1  1
   1         0.313026813804646         0.187653530068681         0.264171871912804     1  1  1
   1         0.189608702851063         0.108337296360652         0.165408627272488     1  1  1
   6         0.240382564094744         0.207851156334581         0.179491759096451     1  1  1
 Force (eV/Angstrom)
   1         0.617367675579788        -0.289085679966942        -0.118066479133017
   1         0.005052337135430        -0.098356178973072         0.659818784040893
   1         0.469985457609712        -0.172736005081477         0.664153716096140
   1        -0.171976344359931        -0.933783948155621         0.136567529807339
   6        -0.915213117321872         1.499390598492256        -1.342769577146167
 Velocity (bohr/fs)
   1         0.018348093506066         0.010682970150957         0.044026791974216
   1         0.014219719741899         0.003230157734795         0.038296399403074
   1         0.025124593245887        -0.001137019050572         0.032715060502332
   1        -0.034974491390943        -0.005379545708664        -0.025484388530929
   6         0.017608642594810         0.018928041229220         0.012219683796905
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9620000000E+03, Etot,Ep,Ek (eV) =   -0.2193395797E+03  -0.2195635661E+03   0.2239864053E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9620000000E+03   0.34657E+03   0.30000E+03   0.43772E+03   0.10000E+03   0.42009E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.304379617301494         0.233349014742823         0.095039816533823     1  1  1
   1         0.172875183196103         0.283167506430408         0.222766183653942     1  1  1
   1         0.314131415981235         0.187676032696471         0.265585215802771     1  1  1
   1         0.187840239983928         0.108499530073529         0.163994690579252     1  1  1
   6         0.241351133237306         0.208792561510309         0.180192329798800     1  1  1
 Force (eV/Angstrom)
   1         0.365858546714360        -0.431988493764729         0.269630698814643
   1        -0.025362818375584        -0.140185941611692         0.682835954758693
   1         0.627774189343007        -0.135568666357956         0.809003489197207
   1        -0.513794053438620        -1.361744426556374        -0.009727967510398
   6        -0.447538323168117         2.076493357143551        -1.755322521874118
 Velocity (bohr/fs)
   1         0.009455609666160         0.017204501302070         0.042656016517188
   1         0.014403411574067         0.005387577771343         0.026153176107534
   1         0.015196247460061         0.001651346684982         0.019391548227460
   1        -0.028772254263783         0.015381646897186        -0.026631549512208
   6         0.018642992944458         0.016213887561928         0.014571185729430
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9630000000E+03, Etot,Ep,Ek (eV) =   -0.2193386308E+03  -0.2195574734E+03   0.2188425911E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9630000000E+03   0.33861E+03   0.30000E+03   0.43672E+03   0.10000E+03   0.42043E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.304704887493765         0.234466186518435         0.097168031038551     1  1  1
   1         0.173649517503140         0.283519697461727         0.223823346296130     1  1  1
   1         0.314635115373359         0.187828301075202         0.266224184993120     1  1  1
   1         0.186563578599864         0.109965219760765         0.162590065455150     1  1  1
   6         0.242355653495721         0.209567160293409         0.181033906980542     1  1  1
 Force (eV/Angstrom)
   1         0.106916860932209        -0.550172866104065         0.625908869659597
   1        -0.038359933603029        -0.191036408273006         0.661000906665073
   1         0.611809607685429        -0.065144823410664         0.752718569683308
   1        -0.692923573348641        -1.460417178477352        -0.112627146668655
   6         0.019076658427184         2.273490536665926        -1.933572162396407
 Velocity (bohr/fs)
   1         0.005179739498060         0.026087354324881         0.034556587352177
   1         0.014979732190173         0.008383215323496         0.013999261471493
   1         0.003985217248149         0.003466637432674         0.005267038672970
   1        -0.017858471909101         0.040905810001592        -0.025524946727522
   6         0.018968202266986         0.012912179541053         0.017371116364703
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9640000000E+03, Etot,Ep,Ek (eV) =   -0.2193397003E+03  -0.2195921922E+03   0.2524919455E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9640000000E+03   0.39067E+03   0.30000E+03   0.43626E+03   0.10000E+03   0.42082E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.304927817321410         0.236109981421903         0.098697128234883     1  1  1
   1         0.174460569775498         0.284054747730674         0.224247801681327     1  1  1
   1         0.314553193210693         0.188042925801877         0.266142655169462     1  1  1
   1         0.185950180713590         0.112828814560897         0.161293246556898     1  1  1
   6         0.243358641310720         0.210159127740950         0.182030809579620     1  1  1
 Force (eV/Angstrom)
   1        -0.041852653526487        -0.598790166798395         0.790562649565347
   1        -0.039305106180249        -0.243924686978441         0.598526921152981
   1         0.428345955445566         0.038392621361067         0.504741898994944
   1        -0.700212594161216        -1.255391968224672        -0.156663311989351
   6         0.358351923936267         2.064357577789557        -1.743164788064318
 Velocity (bohr/fs)
   1         0.004591286505460         0.036478793213578         0.021745751138915
   1         0.015682149493067         0.012317085701247         0.002607853674567
   1        -0.005422146313157         0.003708589405692        -0.006105671537047
   1        -0.005258685028454         0.065468101366204        -0.023089432908261
   6         0.018681727878087         0.009619682772681         0.020161819083686
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9650000000E+03, Etot,Ep,Ek (eV) =   -0.2193426271E+03  -0.2196497801E+03   0.3071530395E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9650000000E+03   0.47525E+03   0.30000E+03   0.43665E+03   0.10000E+03   0.42130E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.305190808331034         0.238326935726709         0.099469502224874     1  1  1
   1         0.175309244728350         0.284823281672721         0.224099349642799     1  1  1
   1         0.314061260120991         0.188220801274647         0.265577988546472     1  1  1
   1         0.186007023344834         0.116894065214530         0.160146385114681     1  1  1
   6         0.244332842425526         0.210585263672844         0.183167742017489     1  1  1
 Force (eV/Angstrom)
   1        -0.029398027959620        -0.545550477764246         0.683989492335568
   1        -0.029949719231456        -0.297997157665317         0.492149665753278
   1         0.090013972570609         0.174792917917229         0.082623818221410
   1        -0.516092880058127        -0.750236528931163        -0.122673492709029
   6         0.486712315842605         1.424608694526725        -1.142499131341767
 Velocity (bohr/fs)
   1         0.005235691139237         0.046828426348236         0.008409622793643
   1         0.016308503227177         0.017218329318145        -0.007256431577099
   1        -0.010110291501538         0.001780499084311        -0.011417918128960
   1         0.005741811631050         0.083607384671930        -0.020563058036082
   6         0.018040310473622         0.006971501030614         0.022352084597500
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9660000000E+03, Etot,Ep,Ek (eV) =   -0.2193444563E+03  -0.2196873193E+03   0.3428630812E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9660000000E+03   0.53050E+03   0.30000E+03   0.43759E+03   0.10000E+03   0.42183E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.305481939008008         0.241066088628908         0.099587164381428     1  1  1
   1         0.176186587425091         0.285877057226869         0.223479814037050     1  1  1
   1         0.313483166039524         0.188231365709684         0.264934234756034     1  1  1
   1         0.186557867886213         0.121677439083318         0.159116946218022     1  1  1
   6         0.245267945545930         0.210896959634862         0.184396452335613     1  1  1
 Force (eV/Angstrom)
   1         0.104732319567959        -0.390625839915969         0.347832450349321
   1        -0.028816145414687        -0.330887024773461         0.354657283904536
   1        -0.330208372668007         0.323781668507149        -0.426464486181306
   1        -0.140527191942804         0.007436946889818         0.006814036376374
   6         0.391029757826826         0.394649972313217        -0.286224799254134
 Velocity (bohr/fs)
   1         0.004554353563481         0.055295381955715        -0.000922369928822
   1         0.016839992817116         0.022906076758872        -0.014915113724308
   1        -0.007937927936704        -0.002728703734163        -0.008308158122558
   1         0.011680407700632         0.090325404523129        -0.019515203209007
   6         0.017374090065538         0.005590654324285         0.023436509132491
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9670000000E+03, Etot,Ep,Ek (eV) =   -0.2193428982E+03  -0.2196789813E+03   0.3360831725E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9670000000E+03   0.52001E+03   0.30000E+03   0.43842E+03   0.10000E+03   0.42235E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.305672820354060         0.244179146923960         0.099371882795646     1  1  1
   1         0.177091512813683         0.287247556434052         0.222520801987308     1  1  1
   1         0.313221146008182         0.187932007708489         0.264698690958252     1  1  1
   1         0.187243224458135         0.126453694338168         0.158080984954721     1  1  1
   6         0.246171636929288         0.211176953045073         0.185648155323604     1  1  1
 Force (eV/Angstrom)
   1         0.260338211735067        -0.169356507857066        -0.079744540119098
   1        -0.053720870766905        -0.317117624324665         0.200652564064241
   1        -0.675018572722603         0.440297019995777        -0.839069267245752
   1         0.339195083030365         0.846853800034795         0.208423146365662
   6         0.122713834663838        -0.796591078613466         0.512729646364885
 Velocity (bohr/fs)
   1         0.001252586659356         0.060359968177374        -0.003347007672752
   1         0.017586473195636         0.028766753314918        -0.019937440974369
   1         0.001153534602270        -0.009639175847158         0.003137568401036
   1         0.009883617734146         0.082599037498577        -0.021461848981751
   6         0.016984150382677         0.005895734114690         0.023264588295833
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9680000000E+03, Etot,Ep,Ek (eV) =   -0.2193396742E+03  -0.2196502224E+03   0.3105481940E+00, SCF =     9
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9680000000E+03   0.48050E+03   0.30000E+03   0.43884E+03   0.10000E+03   0.42283E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.305614507070912         0.247454312548155         0.099232932344557     1  1  1
   1         0.178047859591328         0.288921599282713         0.221369726156507     1  1  1
   1         0.313605250884172         0.187211199272093         0.265266300694983     1  1  1
   1         0.187603904938989         0.130419344736823         0.156845521942026     1  1  1
   6         0.247065470610951         0.211520937261595         0.186858670323968     1  1  1
 Force (eV/Angstrom)
   1         0.337991748161684         0.060392700418502        -0.443814948609739
   1        -0.095291251646898        -0.255820609674301         0.033970440615496
   1        -0.767443431984472         0.464858522122157        -0.952439557001855
   1         0.710950361952155         1.452304155154285         0.382088365892166
   6        -0.193963115700305        -1.720157859463999         0.987819375329356
 Velocity (bohr/fs)
   1        -0.004158822616221         0.061345457452183         0.001388163325726
   1         0.018934167002482         0.033948515021000        -0.022059415785737
   1         0.014199433679907        -0.017825573695766         0.019340312904227
   1         0.000385903792721         0.061805018280696        -0.026802546738752
   6         0.017038229737549         0.007805987200272         0.022125647356834
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9690000000E+03, Etot,Ep,Ek (eV) =   -0.2193399814E+03  -0.2196464103E+03   0.3064288628E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9690000000E+03   0.47413E+03   0.30000E+03   0.43919E+03   0.10000E+03   0.42330E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.305232669523715         0.250671670536325         0.099518799674978     1  1  1
   1         0.179095418749830         0.290840512531092         0.220186133964406     1  1  1
   1         0.314723949349748         0.186045430235106         0.266745581525480     1  1  1
   1         0.187284066756659         0.132994855774005         0.155244325570308     1  1  1
   6         0.247974885506742         0.212003103151706         0.187989832994116     1  1  1
 Force (eV/Angstrom)
   1         0.301425156381187         0.255318025936981        -0.660280664023263
   1        -0.140796094918572        -0.150194471302839        -0.136241835217701
   1        -0.538843039332092         0.364476809185605        -0.689463184439303
   1         0.716018204812591         1.504451458224361         0.373351782447473
   6        -0.345126756207421        -1.973481639704179         1.119249691244175
 Velocity (bohr/fs)
   1        -0.009941829986938         0.058490109955804         0.011373812783021
   1         0.021069385598708         0.037620592173218        -0.021134453957865
   1         0.026013735488667        -0.025326239223492         0.034189991710489
   1        -0.012519869703027         0.035063561518923        -0.033634890261336
   6         0.017447407655790         0.010609519226674         0.020526347909417
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9700000000E+03, Etot,Ep,Ek (eV) =   -0.2193431884E+03  -0.2196630328E+03   0.3198444212E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9700000000E+03   0.49489E+03   0.30000E+03   0.43975E+03   0.10000E+03   0.42380E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.304562309098623         0.253644639195793         0.100436684849197     1  1  1
   1         0.180277747331659         0.292903191288708         0.219132951877616     1  1  1
   1         0.316358426081172         0.184530785546283         0.268884813584220     1  1  1
   1         0.186278858993510         0.134130312272971         0.153285758460088     1  1  1
   6         0.248912024714294         0.212643800419779         0.189031085430357     1  1  1
 Force (eV/Angstrom)
   1         0.149937400000244         0.386208673521804        -0.694149905623366
   1        -0.169995280824575        -0.017788508433571        -0.302976894954656
   1        -0.107101051126080         0.166354441597602        -0.186191724216332
   1         0.326177537053670         1.020960813183397         0.131968864109916
   6        -0.203414941667170        -1.558847603501130         1.057289697522692
 Velocity (bohr/fs)
   1        -0.014024038279955         0.052688021200996         0.023623538919041
   1         0.023880241558112         0.039139862000257        -0.017162076724955
   1         0.031855775962810        -0.030127177412764         0.042109580252773
   1        -0.021945685026524         0.012223255490272        -0.038205105723041
   6         0.017863759662572         0.013290614163890         0.018874319365617
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9710000000E+03, Etot,Ep,Ek (eV) =   -0.2193441093E+03  -0.2196561514E+03   0.3120420754E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9710000000E+03   0.48281E+03   0.30000E+03   0.44018E+03   0.10000E+03   0.42428E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.303748429231852         0.256247930555297         0.102019007361245     1  1  1
   1         0.181622794673399         0.294982897130953         0.218369777986283     1  1  1
   1         0.318095419483293         0.182856907093376         0.271202267569610     1  1  1
   1         0.184961435478944         0.134288509423135         0.151200871314333     1  1  1
   6         0.249865504408806         0.213409721177974         0.189987404929154     1  1  1
 Force (eV/Angstrom)
   1        -0.094651396740154         0.438720978007589        -0.550303993521682
   1        -0.170028596771456         0.118749951273628        -0.458201945808935
   1         0.337518973365592        -0.065242644219640         0.339602644173887
   1        -0.225028913799156         0.330298299652471        -0.227814351806785
   6         0.150625792930605        -0.827829025045624         0.897059645072204
 Velocity (bohr/fs)
   1        -0.014524055345627         0.045227201474110         0.034878615255221
   1         0.026955481790874         0.038226747623777        -0.010277831383151
   1         0.029771832712031        -0.031041651624111         0.040722102889319
   1        -0.022860492298060         0.000002212609234        -0.037338261012081
   6         0.017903827478926         0.015102140266072         0.017390936654885
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9720000000E+03, Etot,Ep,Ek (eV) =   -0.2193421088E+03  -0.2196113103E+03   0.2692015381E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9720000000E+03   0.41653E+03   0.30000E+03   0.43994E+03   0.10000E+03   0.42470E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.303025149279540         0.258431280060289         0.104128078515755     1  1  1
   1         0.183130592664932         0.296948936024815         0.218045193049001     1  1  1
   1         0.319509341159389         0.181245478622076         0.273194655348137     1  1  1
   1         0.183859408683744         0.134130546445447         0.149334047097360     1  1  1
   6         0.250806884211417         0.214242142112008         0.190871662900351     1  1  1
 Force (eV/Angstrom)
   1        -0.394379228167794         0.411826832366927        -0.264537978061054
   1        -0.138575730427197         0.239021159158048        -0.590052541510440
   1         0.661108859479854        -0.268016464138350         0.731506327939760
   1        -0.698147329515822        -0.274117279438213        -0.559180812986495
   6         0.572790993050992        -0.114841598447792         0.679357304629019
 Velocity (bohr/fs)
   1        -0.010101169919457         0.037534686275345         0.042248200097527
   1         0.029746557669765         0.034990998062018        -0.000797219620329
   1         0.020740053794522        -0.028027593243263         0.031034790845226
   1        -0.014511111820891        -0.000505899158980        -0.030220527955004
   6         0.017354742456310         0.015817642491968         0.016194410733380
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9730000000E+03, Etot,Ep,Ek (eV) =   -0.2193394319E+03  -0.2195575168E+03   0.2180848772E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9730000000E+03   0.33744E+03   0.30000E+03   0.43892E+03   0.10000E+03   0.42504E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.302679367447356         0.260220430672609         0.106490364297932     1  1  1
   1         0.184771034756343         0.298686184881556         0.218285403895287     1  1  1
   1         0.320290452246519         0.179890594370524         0.274486848380250     1  1  1
   1         0.183425645543524         0.134234967361969         0.148002468376693     1  1  1
   6         0.251702251249791         0.215083788364629         0.191701347549221     1  1  1
 Force (eV/Angstrom)
   1        -0.694762464385192         0.324500462692523         0.087677149678321
   1        -0.081586106490371         0.325167199007918        -0.687708379983691
   1         0.805385836292664        -0.401274765531635         0.917660988887899
   1        -0.978834073546778        -0.665495131800154        -0.775600958119001
   6         0.954670230169885         0.410419021466477         0.453654936122068
 Velocity (bohr/fs)
   1        -0.000250766542504         0.030875203011239         0.043847762866140
   1         0.031737742945912         0.029888371887191         0.010759091722891
   1         0.007476798515349        -0.021974396828155         0.016119409845752
   1         0.000655825032930         0.007992133128255        -0.018148509267727
   6         0.016195374721762         0.015593294454781         0.015334436146264
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9740000000E+03, Etot,Ep,Ek (eV) =   -0.2193382387E+03  -0.2195344575E+03   0.1962188185E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9740000000E+03   0.30360E+03   0.30000E+03   0.43756E+03   0.10000E+03   0.42534E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.302998609291642         0.261698970821961         0.108768725885280     1  1  1
   1         0.186489570721947         0.300112185078162         0.219183886278453     1  1  1
   1         0.320300651436008         0.178919808618140         0.274900660216101     1  1  1
   1         0.183928818216066         0.134976397388670         0.147413291594937     1  1  1
   6         0.252520928855620         0.215892465324956         0.192494589729767     1  1  1
 Force (eV/Angstrom)
   1        -0.921382875853380         0.224055143229955         0.388706419552688
   1        -0.011088068630460         0.367701122644409        -0.739883294017812
   1         0.756690772415206        -0.438787681199102         0.876432951508011
   1        -1.042102896986058        -0.815616041546922        -0.849160008328503
   6         1.224651716387814         0.658453714294550         0.319308452087050
 Velocity (bohr/fs)
   1         0.014365957457673         0.025913962403179         0.039539259802522
   1         0.032575905706376         0.023621939794789         0.023670500718291
   1        -0.006650917654810        -0.014376713240512        -0.000106714936618
   1         0.018933561066047         0.021387582593955        -0.003453863915275
   6         0.014541234171665         0.014782002787706         0.014747744452457
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9750000000E+03, Etot,Ep,Ek (eV) =   -0.2193396632E+03  -0.2195598036E+03   0.2201403784E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9750000000E+03   0.34062E+03   0.30000E+03   0.43659E+03   0.10000E+03   0.42568E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.304199794906567         0.262963046340994         0.110675019340783     1  1  1
   1         0.188218720139693         0.301186223323801         0.220790581804341     1  1  1
   1         0.319586549435926         0.178369028568281         0.274475554157751     1  1  1
   1         0.185429487350120         0.136498531621978         0.147636927162149     1  1  1
   6         0.253241229197523         0.216648248165292         0.193262181603826     1  1  1
 Force (eV/Angstrom)
   1        -0.996698744066270         0.171498450311850         0.510178965086727
   1         0.054316928416415         0.370850621784143        -0.737649052821235
   1         0.522748491240414        -0.367821045755303         0.612250129088624
   1        -0.891725252519224        -0.733071771956395        -0.771116644047377
   6         1.316892474613337         0.555951591549623         0.380096591261890
 Velocity (bohr/fs)
   1         0.031713450254354         0.022336500921141         0.031409570443564
   1         0.032184935725767         0.016942338190042         0.037033582600452
   1        -0.018222408241841        -0.007081591419175        -0.013570646163003
   1         0.036423468453286         0.035394207969043         0.011200224452924
   6         0.012612161088709         0.013860249549814         0.014216884730252
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9760000000E+03, Etot,Ep,Ek (eV) =   -0.2193426028E+03  -0.2196134453E+03   0.2708425720E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9760000000E+03   0.41907E+03   0.30000E+03   0.43642E+03   0.10000E+03   0.42610E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.306355016320906         0.264062964272676         0.112092971660414     1  1  1
   1         0.189895877624539         0.301905284931289         0.223103351866778     1  1  1
   1         0.318372074802986         0.178170325259280         0.273464404879396     1  1  1
   1         0.187783712103874         0.138722359038056         0.148598672301912     1  1  1
   6         0.253855742500709         0.217359370964148         0.193999240010961     1  1  1
 Force (eV/Angstrom)
   1        -0.887173098917169         0.200038687290626         0.406100388884091
   1         0.106110332476564         0.339057910739286        -0.679552002149238
   1         0.128838008344275        -0.187737311865005         0.153424528816899
   1        -0.522445387236996        -0.407560799374821        -0.528654810393527
   6         1.177994020788887         0.055907418819817         0.642347378322931
 Velocity (bohr/fs)
   1         0.048751543360837         0.018976248807089         0.023122566737527
   1         0.030734001248407         0.010521791208955         0.049851016872919
   1        -0.024115479730860        -0.002057016600843        -0.020495552525003
   1         0.049213495077636         0.045710304588360         0.022955603217353
   6         0.010718501950162         0.013395838680372         0.013440833246457
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9770000000E+03, Etot,Ep,Ek (eV) =   -0.2193444473E+03  -0.2196513122E+03   0.3068649230E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9770000000E+03   0.47480E+03   0.30000E+03   0.43680E+03   0.10000E+03   0.42657E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.309359436052876         0.264971406023537         0.113122206414723     1  1  1
   1         0.191471466750365         0.302299801748442         0.226066586215916     1  1  1
   1         0.317034276976336         0.178151323306853         0.272306398294487     1  1  1
   1         0.190638019360621         0.141336301918167         0.150066443578110     1  1  1
   6         0.254375626590433         0.218066002674784         0.194684698133114     1  1  1
 Force (eV/Angstrom)
   1        -0.620157612250519         0.289165695040632         0.133369635933213
   1         0.136576389757333         0.288574842787886        -0.570553042488993
   1        -0.336396175698484         0.061344668651404        -0.394633253361839
   1         0.041773453981432         0.139744779284117        -0.131232775966504
   6         0.783352289218414        -0.771442470890618         0.958838779031715
 Velocity (bohr/fs)
   1         0.062384127283565         0.014551791885933         0.018243497842672
   1         0.028539096650980         0.004845361927896         0.061157203237327
   1        -0.022238284425052        -0.000913897640247        -0.018314015218100
   1         0.053560782916236         0.048132483306466         0.028923751304544
   6         0.009229808428174         0.013938941339672         0.012225507096359
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9780000000E+03, Etot,Ep,Ek (eV) =   -0.2193426839E+03  -0.2196486978E+03   0.3060138305E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9780000000E+03   0.47349E+03   0.30000E+03   0.43717E+03   0.10000E+03   0.42705E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.312957468014106         0.265603059600766         0.114023780320663     1  1  1
   1         0.192916325536700         0.302418095953227         0.229575951511079     1  1  1
   1         0.316018476138559         0.178073602498459         0.271526132981540     1  1  1
   1         0.193452341244857         0.143816481689803         0.151659830309403     1  1  1
   6         0.254832583356517         0.218834604983712         0.195293131959817     1  1  1
 Force (eV/Angstrom)
   1        -0.278388249759008         0.377448854626999        -0.180544797257255
   1         0.150687584819362         0.223612677932721        -0.424348604224958
   1        -0.712786877956152         0.285734469605573        -0.836202949830099
   1         0.688591826449099         0.790787682692604         0.346028195014603
   6         0.155871033446095        -1.670013846915495         1.093834038013830
 Velocity (bohr/fs)
   1         0.070510745935670         0.008522803870811         0.018670158920465
   1         0.025941026955737         0.000213041158031         0.070155281823002
   1        -0.012749274532743        -0.004052946984269        -0.007182099898636
   1         0.046955221239593         0.039716571796978         0.026981100926166
   6         0.008516922759276         0.015792046110609         0.010667495280748
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9790000000E+03, Etot,Ep,Ek (eV) =   -0.2193394140E+03  -0.2196343353E+03   0.2949212689E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9790000000E+03   0.45632E+03   0.30000E+03   0.43736E+03   0.10000E+03   0.42750E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.316821972024175         0.265873420739426         0.115098170938782     1  1  1
   1         0.194216946807636         0.302322349053595         0.233491501485689     1  1  1
   1         0.315684951869276         0.177722377870828         0.271546277576264     1  1  1
   1         0.195607545961013         0.145539722854347         0.152922000323893     1  1  1
   6         0.255277018876282         0.219737360857101         0.195813697212615     1  1  1
 Force (eV/Angstrom)
   1         0.058420365495727         0.417032183803195        -0.429995084219938
   1         0.146393079961595         0.162582292862479        -0.252673158585489
   1        -0.820778302997141         0.367158065668823        -0.953345490928419
   1         1.152633340798334         1.242353057880847         0.706594124000435
   6        -0.532717718862434        -2.176659563142056         0.927826530297167
 Velocity (bohr/fs)
   1         0.072500177067343         0.001337367157307         0.024191997035183
   1         0.023254173258376        -0.003279779170577         0.076278394641341
   1         0.001120578894528        -0.009957830506981         0.009002914525657
   1         0.030302832731105         0.021328462560410         0.017460985667722
   6         0.008802955478995         0.018711733346635         0.009133022262726
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9800000000E+03, Etot,Ep,Ek (eV) =   -0.2193405306E+03  -0.2196531852E+03   0.3126546778E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9800000000E+03   0.48376E+03   0.30000E+03   0.43782E+03   0.10000E+03   0.42799E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.320630556308822         0.265744600445155         0.116584151022986     1  1  1
   1         0.195377441244961         0.302070979074607         0.237648909133217     1  1  1
   1         0.316137073101308         0.177019711104057         0.272478960420857     1  1  1
   1         0.196659454944865         0.146073788954923         0.153507821447642     1  1  1
   6         0.255764248041722         0.220814969555547         0.196259729409012     1  1  1
 Force (eV/Angstrom)
   1         0.322769511399414         0.376150447203799        -0.548532349970078
   1         0.129089473216891         0.104804192815702        -0.069921733896159
   1        -0.621809707474080         0.264487920859552        -0.698967000694531
   1         1.179956355211270         1.183747600406885         0.755713129431095
   6        -1.009361745878493        -1.920357406249884         0.564158106621673
 Velocity (bohr/fs)
   1         0.069052623754214        -0.005836326513988         0.033041984147138
   1         0.020762656965615        -0.005698073098249         0.079196003837662
   1         0.014167617592118        -0.015670556226032         0.023946741080595
   1         0.009206450528749        -0.000613650463661         0.004235602408745
   6         0.009973418694918         0.021821435386856         0.008000581830073
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9810000000E+03, Etot,Ep,Ek (eV) =   -0.2193442611E+03  -0.2196921592E+03   0.3478981431E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9810000000E+03   0.53829E+03   0.30000E+03   0.43883E+03   0.10000E+03   0.42853E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.324130186989716         0.265255730542379         0.118595183939979     1  1  1
   1         0.196414371787468         0.301719290967930         0.241873245567094     1  1  1
   1         0.317184387941123         0.176063877624160         0.274080691506197     1  1  1
   1         0.196581914723208         0.145474776886209         0.153370277177526     1  1  1
   6         0.256332560053446         0.222046842119268         0.196660442327929     1  1  1
 Force (eV/Angstrom)
   1         0.474468248191855         0.252543093293793        -0.516850295917780
   1         0.096286005977689         0.059353916837526         0.114413058059312
   1        -0.238820658831927         0.044588838030536        -0.225470624362935
   1         0.769606202812316         0.603321887793310         0.482644982364673
   6        -1.105526329498478        -0.956591042096142         0.147797681970136
 Velocity (bohr/fs)
   1         0.061842254733353        -0.011522349752957         0.042677506214245
   1         0.018724318523042        -0.007182750077139         0.078793615890549
   1         0.021951321332902        -0.018465904866457         0.032307529732716
   1        -0.008425761823825        -0.016776244772353        -0.006964342474200
   6         0.011578652896283         0.024005085717393         0.007460195889553
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9820000000E+03, Etot,Ep,Ek (eV) =   -0.2193451836E+03  -0.2196987687E+03   0.3535850924E+00, SCF =     6
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9820000000E+03   0.54709E+03   0.30000E+03   0.43991E+03   0.10000E+03   0.42907E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.327175658681090         0.264525127464628         0.121100943762348     1  1  1
   1         0.197359137774505         0.301310789544455         0.245988066308330     1  1  1
   1         0.318460300900001         0.175065363898111         0.275898242114377     1  1  1
   1         0.195767710716925         0.144298267672093         0.152770747182712     1  1  1
   6         0.256989679890316         0.223355558415912         0.197049282539389     1  1  1
 Force (eV/Angstrom)
   1         0.500185721674721         0.062312057046559        -0.349754591977918
   1         0.045404026029270         0.032293304131361         0.296880946790999
   1         0.156105343089426        -0.184711111846090         0.254735557779646
   1         0.187295417241517        -0.174576521860747         0.083790082293345
   6        -0.894447378111849         0.263292733803852        -0.280229449471356
 Velocity (bohr/fs)
   1         0.053027299965044        -0.014369959258102         0.050515244657810
   1         0.017442847086125        -0.008011624870100         0.075073795152807
   1         0.022699414286359        -0.017198612531018         0.032042852142164
   1        -0.017080160984228        -0.020653898919019        -0.012087288287295
   6         0.013096665236824         0.024531310329076         0.007560713739654
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9830000000E+03, Etot,Ep,Ek (eV) =   -0.2193429830E+03  -0.2196560572E+03   0.3130742017E+00, SCF =     7
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9830000000E+03   0.48441E+03   0.30000E+03   0.44036E+03   0.10000E+03   0.42956E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.329742354726688         0.263734879550850         0.123941487192846     1  1  1
   1         0.198260443220904         0.300871377107591         0.249818713869768     1  1  1
   1         0.319586790488303         0.174243654862848         0.277471960929898     1  1  1
   1         0.194774228333722         0.143288862362324         0.152091013677439     1  1  1
   6         0.257718651409266         0.224643124194072         0.197460633809414     1  1  1
 Force (eV/Angstrom)
   1         0.404302368561698        -0.170278652189437        -0.079479497405709
   1        -0.014883668941518         0.011615971869920         0.465898945923652
   1         0.447373512802135        -0.345276020558716         0.599398803542393
   1        -0.318518319432235        -0.831026082667195        -0.256004512727046
   6        -0.525049452925505         1.329618142588598        -0.723353578415713
 Velocity (bohr/fs)
   1         0.044846938677437        -0.013393488959825         0.054397318911764
   1         0.017166815206546        -0.008408748663597         0.068175069594468
   1         0.017241437421972        -0.012405308707946         0.024317899498568
   1        -0.015893356248250        -0.011559038847787        -0.010529748420166
   6         0.014174086254247         0.023322265250861         0.008322449464125
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9840000000E+03, Etot,Ep,Ek (eV) =   -0.2193402066E+03  -0.2195947377E+03   0.2545311159E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9840000000E+03   0.39383E+03   0.30000E+03   0.43989E+03   0.10000E+03   0.42995E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.331922054264373         0.263107621638848         0.126858108060278     1  1  1
   1         0.199175995251922         0.300420845911850         0.253203404941377     1  1  1
   1         0.320285056052581         0.173752442566197         0.278471937759578     1  1  1
   1         0.194085630331398         0.143074911684993         0.151656326603104     1  1  1
   6         0.258489800575880         0.225823880670303         0.197930092658063     1  1  1
 Force (eV/Angstrom)
   1         0.232537288681498        -0.406140464074061         0.228092601077333
   1        -0.067609141049365        -0.021737925267406         0.603567811361812
   1         0.592720238904515        -0.404123805528735         0.757282441869534
   1        -0.641619231920498        -1.231253930659488        -0.457398417605402
   6        -0.122100791775750         2.054691566311357        -1.123875170733410
 Velocity (bohr/fs)
   1         0.039087240418544        -0.008180245496458         0.053053233905859
   1         0.017912895775920        -0.008317203803448         0.058502610051752
   1         0.007834632894874        -0.005627595001774         0.012047817825421
   1        -0.007209690713406         0.007092611480535        -0.004077597444655
   6         0.014665283740445         0.020753519530468         0.009724525914601
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9850000000E+03, Etot,Ep,Ek (eV) =   -0.2193394432E+03  -0.2195564908E+03   0.2170476153E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9850000000E+03   0.33583E+03   0.30000E+03   0.43885E+03   0.10000E+03   0.43029E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.333879170098183         0.262869119651968         0.129556399659911     1  1  1
   1         0.200156262465249         0.299991122165735         0.256010363470588     1  1  1
   1         0.320415972324689         0.173648055857684         0.278747047056201     1  1  1
   1         0.194011187529419         0.144039512034251         0.151659459349040     1  1  1
   6         0.259270758197957         0.226839582109416         0.198489833309130     1  1  1
 Force (eV/Angstrom)
   1         0.077197330722093        -0.600552404663406         0.491097484208993
   1        -0.095811732040754        -0.081438114383517         0.708195364589379
   1         0.589507879560454        -0.354317738162168         0.725634180583042
   1        -0.763477122283478        -1.356374098219633        -0.508764322946534
   6         0.200853709035822         2.383256406760661        -1.385879139250729
 Velocity (bohr/fs)
   1         0.036285941963261         0.000924475130407         0.046548742806845
   1         0.019390905047953        -0.007384060194726         0.046638775890869
   1        -0.002857661716637         0.001231893707801        -0.001363960463321
   1         0.005498266356856         0.030495608582062         0.004660561040409
   6         0.014605509004508         0.017385045352949         0.011629469964507
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9860000000E+03, Etot,Ep,Ek (eV) =   -0.2193404457E+03  -0.2195606743E+03   0.2202285195E+00, SCF =     3
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9860000000E+03   0.34075E+03   0.30000E+03   0.43787E+03   0.10000E+03   0.43063E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.335762392975303         0.263205463873017         0.131784614836023     1  1  1
   1         0.201228240261051         0.299639350636397         0.258139440408376     1  1  1
   1         0.319982614161331         0.173882820581424         0.278327582400889     1  1  1
   1         0.194667541782247         0.146302427902421         0.152149579141408     1  1  1
   6         0.260035581078965         0.227663834631752         0.199160902753540     1  1  1
 Force (eV/Angstrom)
   1         0.022498465443782        -0.692435383161908         0.584827299552240
   1        -0.083376508648565        -0.189178241837553         0.703290153487668
   1         0.433688754395214        -0.191809521483933         0.505726267371970
   1        -0.669438873179244        -1.204997288490678        -0.399168696216005
   6         0.290267914152532         2.273981362781050        -1.393511813084145
 Velocity (bohr/fs)
   1         0.035384274334582         0.012618501131467         0.036817875651750
   1         0.021011517373480        -0.004936554707235         0.033873034014626
   1        -0.012111645516282         0.006171171893042        -0.012500617151534
   1         0.018457829522150         0.053661135647820         0.012872078916510
   6         0.014232739761657         0.013850126678721         0.013739072580170
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9870000000E+03, Etot,Ep,Ek (eV) =   -0.2193432710E+03  -0.2195922024E+03   0.2489314651E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9870000000E+03   0.38516E+03   0.30000E+03   0.43734E+03   0.10000E+03   0.43101E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.337624080416974         0.264204604298285         0.133453035807948     1  1  1
   1         0.202380025696377         0.299468659715676         0.259595331001946     1  1  1
   1         0.319134130966503         0.174301184563469         0.277424038713021     1  1  1
   1         0.195964680077730         0.149718762050951         0.153021781512352     1  1  1
   6         0.260777086503410         0.228305416390070         0.199943914130163     1  1  1
 Force (eV/Angstrom)
   1         0.125412191474020        -0.678469333071374         0.521393502011424
   1        -0.037270762330245        -0.320970601327728         0.650433721400488
   1         0.157062338338109         0.065200677788170         0.136646525174571
   1        -0.361110177676716        -0.790976099581900        -0.131262170028159
   6         0.114865485008515         1.724280791231039        -1.175864080384566
 Velocity (bohr/fs)
   1         0.034046542389921         0.025017222563764         0.026813005583985
   1         0.022102674101384        -0.000322672122606         0.021629699359607
   1        -0.017454510084398         0.007316246211673        -0.018310358132188
   1         0.027778309970265         0.071713096321634         0.017669395952316
   6         0.013925236969420         0.010815381138110         0.015689270374737
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9880000000E+03, Etot,Ep,Ek (eV) =   -0.2193447595E+03  -0.2196115899E+03   0.2668304014E+00, SCF =     8
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9880000000E+03   0.41286E+03   0.30000E+03   0.43710E+03   0.10000E+03   0.43143E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.339365723842274         0.265853172684017         0.134622381136945     1  1  1
   1         0.203567486546914         0.299605200489637         0.260428629203325     1  1  1
   1         0.318135308369317         0.174657138733998         0.276389697552337     1  1  1
   1         0.197607471499685         0.153892215158419         0.154019627474262     1  1  1
   6         0.261509364690444         0.228808485276352         0.200821383620411     1  1  1
 Force (eV/Angstrom)
   1         0.336424741095367        -0.565859481789133         0.328729194398504
   1         0.026070968488311        -0.454067787889356         0.541896061438802
   1        -0.189892931663258         0.375943180677721        -0.312815794700246
   1         0.149226393893327        -0.153528490237204         0.290184355275126
   6        -0.319228368471183         0.799973524899422        -0.848057395352233
 Velocity (bohr/fs)
   1         0.029869601858410         0.036271167614027         0.019124335196286
   1         0.022203967154286         0.006686921595652         0.010846043385708
   1        -0.017157583991522         0.003326457754518        -0.016717049952622
   1         0.029694626968845         0.080255374396852         0.016232073663643
   6         0.014080351698111         0.008899431349386         0.017225459458006
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9890000000E+03, Etot,Ep,Ek (eV) =   -0.2193425026E+03  -0.2195994558E+03   0.2569531658E+00, SCF =     4
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9890000000E+03   0.39758E+03   0.30000E+03   0.43670E+03   0.10000E+03   0.43182E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.340785342936025         0.268043379359432         0.135477068278966     1  1  1
   1         0.204729992377280         0.300176373019267         0.260743226799077     1  1  1
   1         0.317318250478809         0.174653241690659         0.275654782340109     1  1  1
   1         0.199107424051982         0.158212625083871         0.154739710205296     1  1  1
   6         0.262267286750782         0.229247291641674         0.201766978247863     1  1  1
 Force (eV/Angstrom)
   1         0.555255946396830        -0.395804847642330         0.095650728898924
   1         0.083231414606045        -0.551922366071099         0.403919027945486
   1        -0.496934318970217         0.648288000812667        -0.703303515187055
   1         0.743210049705341         0.548751838544753         0.778325441819356
   6        -0.879774545655032        -0.247118266067906        -0.577655142374844
 Velocity (bohr/fs)
   1         0.021805073142547         0.044968641618463         0.015286162938128
   1         0.021215415737236         0.015785286737221         0.002291912904663
   1        -0.010945788487519        -0.005936882688619        -0.007527074809866
   1         0.021623263051874         0.076680899715148         0.006568269049815
   6         0.014990414271965         0.008479805280181         0.018307598297181
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9900000000E+03, Etot,Ep,Ek (eV) =   -0.2193390749E+03  -0.2195892416E+03   0.2501667127E+00, SCF =     5
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9900000000E+03   0.38708E+03   0.30000E+03   0.43621E+03   0.10000E+03   0.43221E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.341673473399080         0.270612448751873         0.136240198950034     1  1  1
   1         0.205812829451521         0.301275843290683         0.260671194818923     1  1  1
   1         0.316976856005235         0.174028806129750         0.275593066261859     1  1  1
   1         0.199895979105160         0.162007772083005         0.154714783133205     1  1  1
   6         0.263095881812689         0.229705949217390         0.202758976380604     1  1  1
 Force (eV/Angstrom)
   1         0.690083573741274        -0.212903313341463        -0.098594824152510
   1         0.111482820141189        -0.577812415408770         0.265898852983070
   1        -0.627966648478030         0.756379960146021        -0.861699212649229
   1         1.139454705647927         1.000042433652442         1.115842273061427
   6        -1.304957166625422        -0.960362896996361        -0.425775814195039
 Velocity (bohr/fs)
   1         0.010541987082673         0.050473913306739         0.015312789892202
   1         0.019454383386157         0.026002821684823        -0.003766046643994
   1        -0.000771971467884        -0.018640965289380         0.006627105734893
   1         0.004596087074126         0.062673311507506        -0.010562941868611
   6         0.016648660921605         0.009396302981889         0.019069218597066
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9910000000E+03, Etot,Ep,Ek (eV) =   -0.2193402811E+03  -0.2196268761E+03   0.2865949822E+00, SCF =     2
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9910000000E+03   0.44344E+03   0.30000E+03   0.43628E+03   0.10000E+03   0.43265E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.341901058799891         0.273385308290484         0.137097704167512     1  1  1
   1         0.206788955644398         0.302928393149012         0.260344645587413     1  1  1
   1         0.317236548537191         0.172680366887453         0.276356165005630     1  1  1
   1         0.199593852959558         0.164845682717270         0.153621776582396     1  1  1
   6         0.264029305140359         0.230241753522187         0.203785177429233     1  1  1
 Force (eV/Angstrom)
   1         0.695003188059646        -0.046696710851689        -0.212744144335226
   1         0.095643868058562        -0.507856170751936         0.146091138410788
   1        -0.515714069740001         0.618274795817530        -0.699114677903292
   1         1.059855666870305         0.949771036233369         1.069910372867977
   6        -1.335725330267111        -1.000058120053072        -0.320760816121366
 Velocity (bohr/fs)
   1        -0.001984999450948         0.052821785004659         0.018128598383914
   1         0.017581090459396         0.035821813630950        -0.007492162015617
   1         0.009571693168150        -0.031073602789967         0.020743401643329
   1        -0.015294891729228         0.045038829860613        -0.030331302029518
   6         0.018652981579661         0.010884294191580         0.019635851954882
 -------------------------------------------------
   5 atoms,Iteration (fs) =    0.9920000000E+03, Etot,Ep,Ek (eV) =   -0.2193450608E+03  -0.2196925888E+03   0.3475280225E+00, SCF =    12
     MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K)
              1    0.9920000000E+03   0.53772E+03   0.30000E+03   0.43729E+03   0.10000E+03   0.43319E+06           
     MD_VV_INFO: Basic Velocity Verlet Dynamics (NVE), Initialized total energy(Hartree)
              -0.8060570273E+01  
 Lattice vector (Angstrom)
   0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00    0.1000000000E+02
 Position (normalized), move_x, move_y, move_z
   1         0.341463390104553         0.276202865722148         0.138158847175265     1  1  1
   1         0.207673531933489         0.305067060774356         0.259878258539461     1  1  1
   1         0.317989880383657         0.170740117639778         0.277788453346144     1  1  1
   1         0.198277237476605         0.166774476554501         0.151504656372411     1  1  1
   6         0.265070028365290         0.230857893305472         0.204837145453927     1  1  1
 Force (eV/Angstrom)
   1         0.548241757815866         0.062153442532999        -0.217334984231714
   1         0.040764059547373        -0.333528677519001         0.070094815858960
   1        -0.225642663227543         0.279023406257690        -0.299679050694881
   1         0.499916784718833         0.440729886755363         0.612778677078525
   6        -0.858995603382430        -0.440886476141144        -0.172135332480687
 Velocity (bohr/fs)
   1        -0.013229141785198         0.052681991401135         0.022018315332002
   1         0.016347391373299         0.043431457268131        -0.009447388657430
   1         0.016276663619545        -0.039188937369747         0.029776680953390
   1        -0.029401768666789         0.032462876629626        -0.045549859920826
   6         0.020318810209631         0.011977994409105         0.020009968091177
 -------------------------------------------------END
