Starting serial execution
 
 Here is the input file:
 
STOP                                                                           
 &cntrl                                                                        
  imin   = 1,                                                                  
  ncyc = 1,                                                                    
  maxcyc = 1,                                                                  
  igb = 2, saltcon=0.1,                                                        
  ntb    = 0,                                                                  
  cut    = 20.00,                                                              
  rgbmax = 8.22,                                                               
  ifswitch = 1,                                                                
 /                                                                             
| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 03/28/12 Time = 22:55:33
 Implicit solvent radii are modified Bondi radii (mbondi)                                                   
 keyword> Hydrogen-bond matrix includes    20 residues
 keyword> AMBER group rotation moves enabled
 keyword> Reading in atom groups for GROUPROTATION
 keyword> Group atom numbering offset by          5749
<GROUP COO>
Index:   1
Size:    2
Atoms defining axis:  5771 5772
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
         5773
         5774
<GROUP NH2>
Index:   2
Size:    2
Atoms defining axis:  5778 5779
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
         5780
         5781
<GROUP AMIDE>
Index:   3
Size:    7
Atoms defining axis:  5783 5785
Rotation scaling: 1.00
Selection probablity: 0.40
Members:
         5786
         5787
         5788
         5789
         5790
         5791
         5792
<GROUP CH2CH31>
Index:   4
Size:    6
Atoms defining axis:  5757 5758
Rotation scaling: 0.50
Selection probablity: 0.20
Members:
         5759
         5760
         5761
         5762
         5763
         5764
<GROUP CH2CH32>
Index:   5
Size:    6
Atoms defining axis:  5757 5754
Rotation scaling: 0.50
Selection probablity: 0.20
Members:
         5750
         5751
         5752
         5753
         5755
         5756
<GROUP 2CH2CH3>
Index:   6
Size:   15
Atoms defining axis:  5766 5757
Rotation scaling: 0.50
Selection probablity: 0.20
Members:
         5750
         5751
         5752
         5753
         5754
         5755
         5756
         5758
         5759
         5760
         5761
         5762
         5763
         5764
         5765
<GROUP O2CH2CH3>
Index:   7
Size:   16
Atoms defining axis:  5767 5766
Rotation scaling: 0.50
Selection probablity: 0.20
Members:
         5750
         5751
         5752
         5753
         5754
         5755
         5756
         5757
         5758
         5759
         5760
         5761
         5762
         5763
         5764
         5765
 keywords> Final structures will be dumped in different formats (.rst, .xyz, .pdb)
keyword> RADIUS set to 999 for AMBER9 run
keywords> input coordinates for AMBER9 system will be read from 
coords.inpcrd
type: 
inpcrd

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 04/30/2012 at 02:13:02
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                

 
 Here is the input file:
 
STOP                                                                           
 &cntrl                                                                        
  imin   = 1,                                                                  
  ncyc = 1,                                                                    
  maxcyc = 1,                                                                  
  igb = 2, saltcon=0.1,                                                        
  ntb    = 0,                                                                  
  cut    = 20.00,                                                              
  rgbmax = 8.22,                                                               
  ifswitch = 1,                                                                
 /                                                                             

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
 NATOM  =    5792 NTYPES =      15 NBONH =    2809 MBONA  =    3074
 NTHETH =    6383 MTHETA =    4186 NPHIH =   12451 MPHIA  =   10440
 NHPARM =       0 NPARM  =       0 NNB   =   31996 NRES   =     386
 NBONA  =    3074 NTHETA =    4186 NPHIA =   10440 NUMBND =      58
 NUMANG =     123 NPTRA  =      56 NATYP =      40 NPHB   =       0
 IFBOX  =       0 NMXRS  =      43 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real              371332
|     Hollerith          35140
|     Integer           323267
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total             4301 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       1, fswitchbeta=  10.000
 mdread> force-shifting cutoff will be used for electrostatics, fswitchbeta=  10.000
 mdread> Stoddard-Ford cutoff will be used for van der Waals interactions

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =      50, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     =  20.00000, intdiel =   1.00000
     saltcon =   0.10000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =   8.22000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

quench1.rst                                                                     
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
keywords> reading AMBER inpcrd coordinate format
Initial coordinates:
       43.2895830000       26.1586294000       14.4020853000
       43.5716988000       25.4253925000       13.7660601000
       44.1042522000       26.4241017000       14.9461594000
       42.6117482000       25.7800698000       15.0510314000
       42.7236600000       27.3378845000       13.6671545000
       43.4656366000       27.6754112000       12.9400031000
       41.4268642000       26.9870233000       12.8863263000
       40.6522868000       26.6854883000       13.5916666000
       40.8896527000       28.1671304000       12.0587908000
       40.0134896000       27.8517905000       11.4890826000
       40.5736510000       28.9840293000       12.7083719000
       41.6497322000       28.5244481000       11.3614174000
       41.6490323000       25.8296473000       11.8968343000
       40.7352113000       25.6490901000       11.3271531000
       42.4526545000       26.0722635000       11.1982668000
       41.8869694000       24.9042730000       12.4223449000
       42.4843531000       28.4914810000       14.6505089000
       42.0943265000       28.2394173000       15.7878704000
       42.7234612000       29.7522278000       14.2503958000
       42.9861748000       29.9114218000       13.2851062000
       42.5872893000       30.9366260000       15.1312808000
       43.2331571000       30.7967127000       16.0019854000
       43.0363494000       32.2206390000       14.4026552000
       42.6142218000       32.2443497000       13.3962636000
       42.6243189000       33.0763154000       14.9411698000
       44.5587109000       32.4409825000       14.3339035000
       44.7224097000       33.4486786000       13.9494305000
       44.9683266000       32.3956080000       15.3439884000
       45.3304581000       31.4612118000       13.4368887000
       45.3005578000       30.4620677000       13.8736727000
       44.8729954000       31.4438583000       12.4454698000
       46.7936293000       31.9132700000       13.3162184000
       46.8137538000       32.9367250000       12.9277078000
       47.2411990000       31.9286487000       14.3153384000
       47.5786879000       31.0199537000       12.4203068000
       48.5383972000       31.3329803000       12.3453497000
       47.5994613000       30.0691098000       12.7649436000
       47.1964741000       31.0037518000       11.4835098000
       41.1504143000       31.1007578000       15.6633694000
       40.1831809000       30.8505453000       14.9400979000
       41.0227608000       31.5410104000       16.9195542000
       41.8772802000       31.7057429000       17.4399128000
       39.7496072000       31.6393779000       17.6517082000
       39.3086825000       30.6430968000       17.6695159000
       40.0505129000       32.0790798000       19.0997683000
       40.9512033000       31.5798022000       19.4523654000
       40.2539532000       33.1517241000       19.0954176000
       38.9290760000       31.7795542000       20.1110199000
       37.9709336000       32.0985732000       19.7067811000
       38.8628101000       30.2899301000       20.4572252000
       38.0743378000       30.1187691000       21.1897560000
       38.6379522000       29.7040899000       19.5679713000
       39.8134469000       29.9623715000       20.8778100000
       39.2009730000       32.5480806000       21.4016616000
       38.4711437000       32.2704162000       22.1594524000
       40.1967275000       32.3151831000       21.7740276000
       39.1205404000       33.6183870000       21.2129231000
       38.7420304000       32.5954915000       16.9785785000
       39.1149817000       33.6802685000       16.5240895000
       37.4551465000       32.2343230000       16.9705769000
       37.2197100000       31.3265908000       17.3532204000
       36.3733305000       32.9546795000       16.2818814000
       36.7774067000       33.2999548000       15.3284286000
       35.2691235000       31.9411778000       15.9459766000
       34.4838623000       32.4194858000       15.3589253000
       35.6859378000       31.1180353000       15.3638900000
       34.8410814000       31.5432268000       16.8640679000
       35.8574130000       34.2335290000       16.9996661000
       34.6743679000       34.5745940000       16.9151998000
       36.7451817000       34.9888974000       17.6631279000
       37.7088072000       34.6749204000       17.6625458000
       36.4287437000       36.2272572000       18.4017787000
       35.6659319000       36.0030275000       19.1462782000
       37.3238288000       36.5571484000       18.9287642000
       35.9229103000       37.4036785000       17.5481119000
       35.4765634000       38.4152950000       18.0894571000
       35.9549035000       37.2758590000       16.2150259000
       36.3722346000       36.4379565000       15.8348379000
       35.3227994000       38.2150214000       15.2796601000
       35.5817220000       39.2265650000       15.5899144000
       35.9205218000       38.0080663000       13.8732299000
       35.5369672000       38.7835960000       13.2088280000
       37.0030747000       38.1337391000       13.9201897000
       35.5841481000       36.6583435000       13.2514396000
       34.4605569000       36.3918201000       12.8504454000
       36.5341385000       35.7520075000       13.1701219000
       37.4858294000       35.9761815000       13.4210615000
       36.3138735000       34.8744549000       12.7199653000
       33.7762117000       38.1423413000       15.2821316000
       33.1248430000       39.0888679000       14.8342061000
       33.1841038000       37.0567544000       15.7992015000
       33.7700462000       36.3168944000       16.1683959000
       31.7260824000       36.8762464000       15.8836076000
       31.2818532000       37.2928339000       14.9784766000
       31.3819198000       35.3820189000       15.8995146000
       31.9356688000       34.8782358000       15.1048532000
       31.6624817000       34.9446791000       16.8591783000
       29.9930086000       35.2159336000       15.6697572000
       29.8010638000       34.2649663000       15.5355586000
       31.1041248000       37.6148565000       17.0818417000
       31.7892776000       37.9678306000       18.0443450000
       29.7971300000       37.8708961000       17.0305828000
       29.2846449000       37.5243315000       16.2315133000
       29.0351754000       38.5457130000       18.0933771000
       29.6380788000       39.3569815000       18.4989190000
       27.7528630000       39.1645294000       17.5193568000
       27.1096833000       38.3694993000       17.1359947000
       27.2204549000       39.6911787000       18.3140146000
       28.0573507000       40.0777321000       16.4721334000
       27.2182124000       40.4376954000       16.1155796000
       28.6699453000       37.6010146000       19.2474853000
       28.5516173000       36.3859147000       19.0627432000
       28.4175544000       38.1561965000       20.4375959000
       28.5978346000       39.1488545000       20.5509007000
       27.7462710000       37.4399637000       21.5291709000
       28.3217930000       36.5472946000       21.7545106000
       27.6661128000       38.3181034000       22.7949910000
       27.3153330000       39.3102656000       22.5057044000
       26.9146515000       37.8936197000       23.4629550000
       28.9753081000       38.4568004000       23.5945590000
       29.7745869000       38.7996224000       22.9383523000
       28.7785756000       39.4816295000       24.7120479000
       29.6921647000       39.5677220000       25.2977781000
       28.5390499000       40.4548723000       24.2837941000
       27.9643873000       39.1704810000       25.3679215000
       29.3994799000       37.1430736000       24.2565380000
       30.2991995000       37.3020722000       24.8517868000
       28.6020122000       36.7739153000       24.9004017000
       29.6217162000       36.3961325000       23.5011005000
       26.3345215000       36.9834843000       21.1134518000
       25.6031904000       37.7111543000       20.4348256000
       25.9388697000       35.7894954000       21.5566823000
       26.6021521000       35.2332803000       22.0856777000
       24.5779760000       35.2736859000       21.4171721000
       24.3063306000       35.3021313000       20.3620056000
       24.5269028000       33.8179280000       21.9133328000
       24.7692472000       33.8093196000       22.9777784000
       23.4998093000       33.4606433000       21.8187535000
       25.6015169000       32.6066100000       21.0922719000
       23.5722100000       36.1194810000       22.2291756000
       23.9375150000       36.6369601000       23.2921163000
       22.2950605000       36.2132193000       21.8097674000
       21.7424240000       35.7297765000       20.5492029000
       22.1102178000       34.7346736000       20.2968071000
       21.9896103000       36.4348577000       19.7541884000
       20.2261349000       35.6834392000       20.7445697000
       19.9352423000       34.7060445000       21.1323578000
       19.6933583000       35.9004082000       19.8181950000
       19.9780703000       36.7556170000       21.8063019000
       19.0545090000       36.5750172000       22.3582724000
       19.9504066000       37.7374344000       21.3307805000
       21.2198044000       36.6555611000       22.6969935000
       21.4495354000       37.6378090000       23.1126692000
       21.0296782000       35.6470296000       23.8444050000
       21.2912960000       34.4525272000       23.6708732000
       20.5741855000       36.1220182000       25.0082016000
       20.3672234000       37.1096758000       25.0669653000
       20.2883234000       35.3083501000       26.2070229000
       20.0956363000       34.2838824000       25.8867109000
       21.4964738000       35.2690744000       27.1805296000
       21.2063086000       34.6488793000       28.0304469000
       22.7031839000       34.5841154000       26.5095416000
       23.4867009000       34.3888018000       27.2362531000
       22.3957349000       33.6351031000       26.0695885000
       23.1151993000       35.2233967000       25.7280297000
       21.8753041000       36.6661284000       27.7269108000
       22.2134628000       37.3032574000       26.9091032000
       20.9948321000       37.1264077000       28.1731690000
       22.9633549000       36.6360239000       28.8068899000
       23.9122235000       36.3090290000       28.3864836000
       23.0988029000       37.6388237000       29.2096159000
       22.6681679000       35.9651083000       29.6141394000
       19.0081597000       35.7915639000       26.9146269000
       18.6656719000       36.9754935000       26.8448017000
       18.3149818000       34.8853603000       27.6170749000
       18.6746437000       33.9359818000       27.6436344000
       17.0535123000       35.1677603000       28.3329331000
       16.7732944000       36.2111544000       28.1757048000
       15.9305695000       34.2883557000       27.7424504000
       16.2360554000       33.2442423000       27.7733188000
       15.0399256000       34.3791380000       28.3646630000
       15.5097920000       34.6708301000       26.3277424000
       15.6345897000       35.8040184000       25.8821493000
       14.9496429000       33.7453660000       25.5814143000
       14.8513845000       32.7949903000       25.9247469000
       14.6522617000       33.9959428000       24.6505846000
       17.1549902000       35.0067778000       29.8677700000
       16.1955514000       35.3006086000       30.5856992000
       18.3005955000       34.5493431000       30.3795533000
       19.0596795000       34.3433117000       29.7458387000
       18.5426520000       34.2859597000       31.8007115000
       18.4531646000       35.2101664000       32.3727177000
       17.7931248000       33.5848597000       32.1614098000
       19.9368665000       33.6978077000       32.0413060000
       20.8576045000       33.9860816000       31.2729048000
       20.0798886000       32.8795977000       33.0929238000
       19.2533452000       32.6631459000       33.6376762000
       21.3293100000       32.1853747000       33.4542622000
       21.9140833000       32.0189198000       32.5500945000
       22.1708247000       33.0449201000       34.4149347000
       21.6287435000       33.1578847000       35.3540836000
       23.0953155000       32.5101515000       34.6353119000
       22.5305158000       34.4104456000       33.9106320000
       21.8132766000       35.5350409000       34.1321620000
       20.9010671000       35.5850840000       34.7171378000
       22.3722652000       36.5861876000       33.4361684000
       21.9483110000       37.5085926000       33.4036008000
       23.5027001000       36.2006187000       32.7484666000
       24.4058331000       36.8869114000       31.9228746000
       24.2604724000       37.9348740000       31.7095682000
       25.4907208000       36.1885489000       31.3662835000
       26.1896707000       36.7011825000       30.7189650000
       25.6652460000       34.8220668000       31.6505708000
       26.5042596000       34.2914501000       31.2221394000
       24.7553859000       34.1441599000       32.4868932000
       24.9026015000       33.0982174000       32.7089463000
       23.6429866000       34.8114262000       33.0479349000
       21.0460816000       30.8159042000       34.0907894000
       20.1780200000       30.7029922000       34.9579524000
       21.7893038000       29.7824767000       33.6909418000
       22.4880794000       29.9510507000       32.9741653000
       21.6616463000       28.4035759000       34.1755552000
       20.9522029000       28.3735451000       35.0043136000
       21.0969107000       27.5374200000       33.0414107000
       20.9640034000       26.5119509000       33.3890092000
       20.1309582000       27.9275110000       32.7195615000
       21.7837030000       27.5396590000       32.1931361000
       23.0046033000       27.8566052000       34.6965837000
       24.0665291000       28.2351840000       34.1972590000
       22.9657637000       26.9630115000       35.6946523000
       22.0599750000       26.6659810000       36.0315824000
       24.1667128000       26.3793451000       36.3312109000
       24.7739347000       27.1935106000       36.7295198000
       23.7969294000       25.4484368000       37.5083842000
       23.1667042000       24.6406110000       37.1351300000
       25.0341884000       24.8293874000       38.1782984000
       24.7319260000       24.2477879000       39.0501024000
       25.5444919000       24.1543935000       37.4916602000
       25.7229659000       25.6135670000       38.4970509000
       23.0266106000       26.1873816000       38.6082474000
       22.7187630000       25.4767141000       39.3745071000
       23.6646458000       26.9406628000       39.0677923000
       22.1321876000       26.6631181000       38.2087972000
       25.0085126000       25.6095847000       35.3061076000
       24.4782478000       24.8166755000       34.5228220000
       26.3262728000       25.8188865000       35.3448332000
       26.6733431000       26.4903358000       36.0208477000
       27.3135470000       25.1496967000       34.4947923000
       26.7923190000       24.4884377000       33.8015738000
       28.0380250000       26.2046465000       33.6465522000
       27.2945114000       26.8489235000       33.1744140000
       28.6514347000       26.8335117000       34.2904217000
       28.8959519000       25.5989401000       32.5535783000
       28.2841454000       25.1209632000       31.3777346000
       27.2134164000       25.2163907000       31.2467219000
       29.0598520000       24.5047320000       30.3781757000
       28.5933977000       24.1249805000       29.4800436000
       30.4519657000       24.3600194000       30.5550633000
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       37.5446876000       31.8446365000       38.0744509000
       39.2883732000       32.8861093000       37.4191792000
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       39.3443666000       33.5363917000       38.2929793000
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       40.8346385000       32.5800818000       35.4242925000
       39.9651017000       32.4891273000       34.7876757000
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       42.2298389000       32.4037073000       33.7862992000
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       41.7112913000       33.0186232000       38.6945964000
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       39.3693767000       29.7020741000       36.5676144000
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       36.8676857000       31.4592275000       35.8924401000
       37.3465709000       29.7747947000       34.6469442000
       37.9477569000       28.8889129000       34.8366568000
       35.8852937000       29.2703585000       34.5536333000
       35.2249235000       30.1306899000       34.4415668000
       35.6792882000       28.3416916000       33.3391035000
       34.6419243000       28.0148192000       33.2811072000
       35.8848209000       28.8706012000       32.4094758000
       36.3281352000       27.4684906000       33.4142716000
       35.5205880000       28.5285543000       35.8630510000
       36.2125964000       27.6989237000       36.0135745000
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       43.5255223000       28.4928110000       39.3761353000
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       44.2602411000       25.9329654000       42.3530027000
       44.6308945000       26.5969627000       43.1175953000
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       45.8657482000       28.5764294000       40.9103814000
       44.9328554000       29.9915572000       42.3992939000
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       41.7452753000       18.2571221000       56.2530456000
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       46.5546358000       21.6709507000       59.0717716000
       46.2520023000       22.8513265000       58.8751547000
       47.3215280000       21.3023862000       60.1091713000
       47.5481923000       20.3207285000       60.2009324000
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       47.5814398000       20.6479386000       62.6617414000
       49.6509829000       20.6678544000       62.0438893000
       49.5125523000       19.9996014000       61.1930964000
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       50.1274006000       19.8489493000       63.2515356000
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       49.3700476000       19.1031460000       63.5014666000
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       52.0929703000       18.9048753000       64.8985513000
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       48.7323627000       23.3237142000       60.7612738000
       48.8469625000       24.3250469000       61.4700156000
       49.4004898000       23.1979174000       59.6098838000
       49.2669696000       22.3475936000       59.0665331000
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       50.7796870000       24.7523155000       59.8946638000
       51.4281241000       23.5664590000       58.2542126000
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       52.0772622000       24.3432100000       57.8477609000
       52.2888871000       22.6313856000       59.0733543000
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       53.7447937000       21.8864353000       60.5329295000
       54.4937152000       21.8345897000       61.3166520000
       53.2666615000       20.8245503000       59.8600786000
       53.5644450000       19.8628838000       59.9955793000
       52.3471540000       21.2746513000       58.9372263000
       51.7814850000       20.6786819000       58.2309543000
       49.5705103000       25.3132538000       58.2491066000
       50.1848068000       26.2992567000       57.8364512000
       48.2515007000       25.1802012000       58.0531018000
       47.8027292000       24.3434955000       58.4114172000
       47.4283368000       26.0931368000       57.2384074000
       47.9561740000       26.2453293000       56.2962816000
       46.1080027000       25.3898527000       56.8956334000
       46.3055750000       24.3290421000       56.7329704000
       45.4066927000       25.4917771000       57.7246229000
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       49.1259822000       15.8777730000       43.8929119000
       49.0052716000       17.5985905000       44.3625222000
       47.4320458000       16.9728511000       43.0245864000
       47.8113615000       17.7825343000       42.3997979000
       47.2112953000       15.7393451000       42.1236925000
       48.0459733000       15.4546903000       41.2610755000
       46.0836981000       15.0315817000       42.2796514000
       45.4556614000       15.3001710000       43.0284135000
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       49.9306362000       33.3274556000       27.3074212000
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       46.8579383000       31.5346071000       28.6287786000
       49.0536576000       31.5128802000       29.0566399000
       49.9895013000       31.3964780000       28.6786341000
       48.9334989000       31.7993401000       30.4992067000
       47.9260887000       32.1593516000       30.6997332000
       49.1270782000       30.5406483000       31.3681472000
       49.0144507000       30.8230115000       32.4162287000
       48.1052487000       29.4448150000       31.0590056000
       48.2142179000       28.6298019000       31.7742965000
       47.0980583000       29.8488519000       31.1415302000
       48.2537281000       29.0564507000       30.0510469000
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       49.8711557000       32.9163887000       30.9610699000
       50.9087658000       33.1922868000       30.3541437000
       49.4777475000       33.5833981000       32.0473933000
       48.5849070000       33.3262075000       32.4608706000
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       51.1836121000       34.7946118000       32.2643616000
       49.4205368000       36.0331492000       32.4223803000
       48.4178395000       35.9386404000       32.8380258000
       50.1065332000       37.2067354000       33.1543730000
       49.5559139000       38.1338139000       32.9970105000
       50.1228741000       37.0356759000       34.2314188000
       51.1288207000       37.3317829000       32.8016739000
       49.2725059000       36.2762992000       30.9002431000
       50.2425194000       36.1575826000       30.4190516000
       48.6096533000       35.5146116000       30.4877424000
       48.6870785000       37.6361269000       30.5008694000
       49.3790143000       38.4396079000       30.7510874000
       48.5262095000       37.6529711000       29.4244912000
       47.7343264000       37.7973287000       31.0050369000
       50.2954953000       34.4157387000       34.1763673000
       49.2864719000       34.1460817000       34.8301392000
       51.5089318000       34.5207722000       34.7195646000
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       56.9552639000       46.1749647000       38.8579247000
       56.3661488000       45.2910152000       39.1034164000
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       56.3816117000       47.2974797000       39.4926402000
       55.5802179000       47.5964638000       38.9985364000
       57.6714487000       47.6473354000       36.9110537000
       58.8985160000       47.7576530000       36.8145137000
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       45.5190272000       42.3663221000       26.8703421000
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       42.6945218000       44.6456599000       32.0521598000
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       41.6794670000       46.0927936000       30.3277177000
       43.2675995000       46.2995593000       29.5592469000
       42.4773342000       44.7072317000       29.5827244000
       45.4220384000       44.4147220000       32.6187851000
       45.0743836000       43.4891281000       33.3549316000
       46.3955263000       45.2713617000       32.9531686000
       46.5977214000       46.0354835000       32.3132525000
       47.1681860000       45.2163082000       34.2078047000
       46.6580939000       44.5490412000       34.9022624000
       48.5825635000       44.6529671000       33.9737589000
       49.1834677000       45.4008931000       33.4610929000
       49.0467111000       44.4719048000       34.9436574000
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       53.3548596000       40.8174223000       19.8260573000
       51.4604314000       42.7144877000       19.3111257000
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       50.9833579000       43.6819469000       19.4671363000
       53.1703529000       45.0342451000       20.5725501000
       53.7453776000       45.8677290000       19.8687179000
       52.2110353000       45.3765616000       21.4504910000
       51.7731325000       44.6365631000       21.9881989000
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       52.6817482000       47.4028643000       21.7076274000
       50.7865049000       47.2344730000       20.6880207000
       51.1834671000       46.9928589000       19.7003965000
       49.8446931000       46.6985142000       20.8102308000
       50.5172621000       48.7481901000       20.7308962000
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       37.5228545000       45.0698662000       21.8413213000
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       38.7361833000       43.2816447000       23.7218416000
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       39.8780780000       42.4302689000       25.3633471000
       38.5435775000       43.4364407000       25.8891869000
       38.2196946000       41.8086177000       25.2391064000
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       40.1524957000       41.7028020000       23.2498973000
       38.6070192000       41.5332636000       22.4333968000
       40.0212775000       42.8687396000       21.4919354000
       40.7976924000       43.5738209000       21.7875785000
       40.4786128000       42.0739251000       20.9036348000
       39.2953710000       43.3790749000       20.8650212000
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       36.9311601000       45.8613703000       24.2718936000
       35.9501679000       44.1793505000       25.4031707000
       35.7985540000       43.1755107000       25.4434617000
       35.3478461000       44.9868465000       26.4811978000
       35.7490629000       45.9980689000       26.4467260000
       33.8206103000       45.0869849000       26.3046123000
       33.3954630000       44.0821863000       26.3054530000
       33.1329459000       45.9236161000       27.3887800000
       32.0777860000       46.0523865000       27.1448685000
       33.1923751000       45.4135511000       28.3500848000
       33.6065336000       46.9030213000       27.4661591000
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       39.8343819000       51.0850564000       28.5975835000
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       40.5520769000       42.7056403000       15.1145703000
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       43.9189927000       49.1978577000       14.6287514000
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       44.5687129000       48.3458132000       19.3948272000
       43.8480088000       47.6442615000       19.2597589000
       44.6990062000       48.8582354000       20.7693417000
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       46.4787711000       47.6273573000       20.7753306000
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       45.7152516000       48.8614662000       23.4572303000
       45.2214163000       46.8003901000       23.0713267000
       45.4664696000       46.3479818000       24.0299066000
       44.1667579000       47.0699930000       23.0846767000
       45.3937703000       46.0669921000       22.2850817000
       47.5056908000       47.6971964000       23.2614234000
       47.5197896000       47.4476876000       24.3215472000
       47.8776889000       46.8480746000       22.6873769000
       48.1590204000       48.5504512000       23.0981327000
       44.2781749000       50.3380281000       20.9584278000
       44.6283669000       50.9734970000       21.9528641000
       43.4801661000       50.8734530000       20.0248148000
       43.2418388000       50.2891266000       19.2404099000
       42.6855617000       52.1051940000       20.2028261000
       43.3288595000       52.9232675000       20.5320094000
       41.9955577000       52.4945711000       18.8812086000
       41.3246857000       51.6852007000       18.5947465000
       41.3853810000       53.3826196000       19.0516429000
       42.9427953000       52.7798039000       17.7085586000
       43.4690887000       53.7186323000       17.8981552000
       43.6934480000       51.9917993000       17.6344158000
       42.1538596000       52.8517439000       16.3848669000
       41.7381925000       51.7836208000       15.8656775000
       41.9513974000       53.9706739000       15.8514032000
       41.5950215000       51.8496435000       21.2574456000
       40.9595661000       50.7949249000       21.2049496000
       41.3591383000       52.7706517000       22.2009293000
       41.8528192000       53.6520132000       22.1688490000
       40.5507453000       52.4860267000       23.3996110000
       39.9202513000       51.6265416000       23.1840658000
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       28.1724632000       56.8903958000       34.2711379000
       27.9758637000       58.6216521000       33.0431805000
       28.1256371000       59.6988909000       33.1323396000
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       33.8311025000       57.6692163000       40.4617694000
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       34.3026597000       56.7278474000       40.7460613000
       32.4521720000       57.4188129000       39.8345102000
       32.3580002000       56.3550780000       39.6095648000
       31.3218271000       57.8481564000       40.7867826000
       31.1793305000       59.0311637000       41.1113684000
       30.5567989000       56.8797123000       41.2972320000
       30.6759342000       55.9411830000       40.9254645000
       29.6734138000       57.0444652000       42.4664333000
       29.2905709000       58.0655454000       42.4972815000
       28.4587549000       56.0960068000       42.3885530000
       28.8038771000       55.0666896000       42.2865713000
       27.5661875000       56.1905685000       43.6331587000
       26.7025885000       55.5350437000       43.5181216000
       28.1119638000       55.8712827000       44.5211410000
       27.2195665000       57.2150264000       43.7742352000
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       29.4743679000       39.2647056000       28.8742151000
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       27.4797682000       39.5367055000       38.1847754000
       27.4837999000       40.9455506000       39.7959601000
       28.5195206000       41.6107668000       39.6914092000
       26.8785350000       40.7340007000       40.9749192000
       26.0462540000       40.1464872000       40.9883073000
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       28.4163124000       41.3885511000       42.2411113000
       26.7754098000       42.7701822000       42.3510441000
       27.2251480000       43.2533486000       43.2205849000
       27.0849412000       43.3329451000       41.4692478000
       25.2423740000       42.8414300000       42.4729486000
       24.7731404000       42.5102781000       41.5453465000
       24.9039295000       42.1966059000       43.2805916000
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       25.4768109000       44.6913029000       43.5389934000
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       23.4331418000       44.3203306000       43.3005925000
       22.9342178000       43.4442891000       43.4490639000
       22.7638078000       45.3980584000       43.6469778000
       21.5563793000       45.2841278000       44.0927689000
       21.1831481000       44.3434374000       44.2061821000
       21.0536482000       46.1274469000       44.3708079000
       23.2714113000       46.5882664000       43.5727890000
       24.2379778000       46.7095864000       43.3016696000
       22.6934100000       47.4057395000       43.7775052000
       26.9444945000       40.5184661000       43.4961751000
       26.0754046000       39.6504034000       43.4470312000
       27.5412740000       40.8690001000       44.6388696000
       28.2230158000       41.6137436000       44.6092973000
       27.1249201000       40.3889842000       45.9743705000
       27.1921521000       39.3044946000       45.9832691000
       28.0358632000       40.9448117000       47.0826563000
       27.7184059000       40.5349122000       48.0413936000
       29.5156182000       40.6298079000       46.8845814000
       30.0784579000       41.0025842000       47.7397288000
       29.6580693000       39.5515483000       46.8075348000
       29.8922483000       41.1109288000       45.9822975000
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       17.9731803000       53.5095321000       38.8773941000
       17.3439833000       54.1318076000       39.3684756000
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       18.2975557000       52.4715063000       41.0725790000
       18.5124878000       51.5368613000       41.5929041000
       19.0954765000       53.1786541000       41.2974935000
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       17.0501607000       53.0313387000       42.4982057000
       17.3197322000       51.0527944000       39.2207008000
       17.3808374000       50.0139657000       39.8875747000
       16.4464183000       51.1770329000       38.2147186000
       16.4457978000       52.0305733000       37.6736414000
       15.5117723000       50.1049029000       37.8245079000
       15.0300513000       49.7437962000       38.7344219000
       14.3909008000       50.6562210000       36.9298454000
       13.5874613000       49.9192134000       36.8729318000
       13.9859815000       51.5645585000       37.3810597000
       14.8556319000       50.9328791000       35.6167302000
       14.1527762000       51.4133060000       35.1325669000
       16.2002715000       48.8882776000       37.1696787000
       17.3747087000       48.9304061000       36.7881457000
       15.4576796000       47.7823044000       37.0513168000
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       15.8607242000       46.5548571000       36.3523698000
       16.5048673000       46.8205205000       35.5126159000
       16.6649746000       45.6493440000       37.2996639000
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       16.7385849000       46.8726086000       39.7487024000
       14.6386077000       45.8153235000       35.7773511000
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       17.7110931000       39.8279638000       38.0782833000
       16.1097586000       40.2628948000       39.4539591000
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       19.3691865000       34.9695526000       42.9656473000
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       23.7227523000       33.3287731000       42.0931139000
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       22.4317343000       34.3841815000       38.9965417000
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       23.1765034000       31.0061122000       44.4660683000
       23.2020969000       33.0619212000       45.3516605000
       23.0562443000       34.0504520000       45.1759329000
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       37.6409256000       37.8122034000       43.7949543000
       37.6200175000       38.5408986000       45.0040323000
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       38.7086711000       39.9041438000       46.2855162000
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       40.8906926000       40.1919311000       44.8647877000
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       40.7401144000       38.7353066000       42.6741510000
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       34.0232384000       37.9276357000       34.4130323000
       33.0795198000       36.4848895000       33.1969994000
       32.1105354000       36.0106365000       33.3523291000
       32.8773128000       37.6123589000       32.1753266000
       32.7715412000       37.1841721000       31.1777224000
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       33.9655027000       38.5297062000       32.1922448000
       33.7924136000       39.2342881000       31.5384207000
       34.0516003000       35.4202843000       32.6647541000
       35.2668203000       35.4923030000       32.8779799000
       33.5122993000       34.4362963000       31.9424322000
       32.5026938000       34.4306991000       31.8252905000
       34.2642333000       33.5245962000       31.0751744000
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       35.5476864000       31.8286285000       31.2937470000
       35.0769223000       32.5426259000       32.8132219000
       33.6658188000       31.1636842000       31.9927035000
       32.8069386000       31.1566310000       33.1060311000
       32.8420288000       31.9639381000       33.8213677000
       31.9105251000       30.0903602000       33.2936520000
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       31.8671441000       29.0292552000       32.3734452000
       31.1717710000       28.2139359000       32.5201813000
       32.7077638000       29.0451723000       31.2481719000
       32.6680968000       28.2346907000       30.5344400000
       33.6051222000       30.1111203000       31.0584026000
       34.2626554000       30.1114121000       30.2005004000
       33.4656349000       33.2256715000       29.7960552000
       32.2610605000       33.4835464000       29.7323408000
       34.1342014000       32.7542285000       28.7443970000
       35.1361558000       32.5965360000       28.8527873000
       33.6007610000       32.8088283000       27.3729952000
       32.5278438000       32.9994702000       27.4098886000
       34.2511977000       33.9794663000       26.6039895000
       35.2982730000       33.7490869000       26.4119703000
       33.5563412000       34.2139643000       25.2623138000
       34.0063774000       35.0654944000       24.7507603000
       33.6666923000       33.3418006000       24.6196472000
       32.4972808000       34.4152876000       25.4272601000
       34.1728580000       35.3091272000       27.3727948000
       34.5883418000       36.1061928000       26.7634905000
       33.1365936000       35.5436717000       27.6199157000
       34.7640141000       35.2589878000       28.2863258000
       33.7997333000       31.4887062000       26.6247302000
       34.8715740000       30.8832616000       26.6876187000
       32.7778126000       31.0655361000       25.8711943000
       31.9203043000       31.6108812000       25.8712826000
       32.8546188000       29.9411203000       24.9287694000
       33.8550057000       29.5076444000       24.9632356000
       31.8683254000       28.8281030000       25.3233174000
       30.8547842000       29.2184714000       25.2927837000
       31.9489933000       28.0183992000       24.5957518000
       32.1355870000       28.2556348000       26.7254334000
       33.1720050000       27.9217879000       26.7794346000
       31.9943406000       29.0352337000       27.4748394000
       31.2213161000       27.0831244000       27.0860541000
       30.1992562000       26.8079435000       26.4686097000
       31.5563404000       26.3438273000       28.1178117000
       32.4024370000       26.5338594000       28.6274196000
       30.9810142000       25.5470195000       28.3544044000
       32.6244698000       30.4394958000       23.4935125000
       31.6661940000       31.1647356000       23.2203652000
       33.5126190000       30.0638290000       22.5714787000
       34.2361982000       29.4126151000       22.8428636000
       33.4985205000       30.5050592000       21.1669349000
       32.8702958000       31.3915933000       21.0818083000
       34.9217515000       30.9071077000       20.7549568000
       35.6171043000       30.1070409000       21.0107636000
       34.9565038000       31.0418823000       19.6763098000
       35.3962823000       32.1973507000       21.3706076000
       35.6185173000       33.3793999000       20.6628195000
       36.0912071000       34.2577410000       21.5590188000
       36.4000160000       35.2668150000       21.3195850000
       36.1586564000       33.6987620000       22.7807297000
       36.5160107000       34.1490235000       23.6165980000
       35.7306969000       32.3931164000       22.6796032000
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       32.9136436000       29.4215066000       20.2397873000
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       26.5581445000       30.0288362000       13.3202661000
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       24.5218984000       31.2038749000       14.4883114000
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       28.8753621000       32.5554402000       15.4972431000
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       26.5239027000       34.6485001000       19.0506567000
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       29.0915155000       33.7003050000       19.9822087000
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       29.8824748000       33.5223170000       21.2125438000
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       32.3674066000       35.3940254000       22.7819093000
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       32.4026780000       33.6354335000       22.5321733000
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       32.8658960000       35.9000707000       20.1712397000
       33.6323841000       35.6971324000       20.9177233000
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       28.0757072000       34.2921790000       22.6038102000
       29.1176822000       32.4430558000       23.3090360000
       29.9195837000       31.8323576000       23.1763545000
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       27.3057813000       32.6706553000       24.3270868000
       28.0766884000       30.7279027000       24.7220736000
       27.4967699000       30.3452945000       23.8822864000
       29.0480523000       30.2397167000       24.7063637000
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       27.8529431000       30.8201032000       26.8741665000
       26.3209228000       30.7045949000       25.9999593000
       27.3824497000       28.8349627000       26.2725575000
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       27.0440676000       28.6372252000       27.2908228000
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       28.1776931000       33.7921412000       26.4669991000
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       26.1238564000       33.5722482000       25.9975640000
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       25.8653408000       34.7638933000       27.9677844000
       25.9646875000       36.1753723000       26.8802678000
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       27.7047661000       35.9635535000       28.9250873000
       28.2974766000       36.4601707000       27.3094299000
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       29.6838357000       34.6139401000       27.6916373000
       28.3670895000       33.4179868000       28.9159975000
       27.3132049000       32.7791591000       29.0190670000
       29.3231889000       33.3690836000       29.8394770000
       30.1836723000       33.8801878000       29.6784261000
       29.2609365000       32.6172587000       31.0899915000
       28.2228854000       32.4691726000       31.3734077000
       29.9285100000       31.2493333000       30.8762374000
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       29.8544580000       30.6827550000       31.7996930000
       29.3078180000       30.1879376000       29.5360820000
       29.9344638000       33.4068724000       32.2330271000
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       29.7438573000       32.9876446000       33.4852641000
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       29.6131717000       34.8031799000       35.1526660000
       30.2599897000       35.3657330000       35.8245850000
       29.3967375000       35.4595198000       34.3088863000
       28.3217917000       34.5046965000       35.8952219000
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       29.2618249000       34.4007250000       37.8427203000
       27.1294780000       34.1137844000       37.9902401000
       27.1351266000       33.9886669000       39.0635199000
       25.9139149000       34.0603452000       37.2886310000
       24.9884899000       33.8835432000       37.8175042000
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       27.0998652000       34.4630689000       35.1988071000
       27.0822831000       34.6137378000       34.1293841000
       30.6472253000       32.5886972000       35.7876690000
       29.9887401000       31.5532749000       35.8824841000
       31.5882889000       32.9204615000       36.6688993000
       32.0875096000       33.7930284000       36.5174037000
       31.9268961000       32.1771487000       37.8844177000
       31.2154627000       31.3660904000       38.0193102000
       33.3217166000       31.5543572000       37.7257125000
       33.5644501000       30.9929757000       38.6290315000
       33.2869417000       30.8406536000       36.9022515000
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       36.8755449000       35.1538693000       38.3032470000
       37.5750247000       35.7325718000       37.7223996000
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       29.1058852000       34.3395166000       43.6964156000
       30.7141656000       33.8056015000       44.1729975000
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       29.2225429000       33.8631562000       41.0855956000
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       29.5966396000       34.8198291000       40.7205711000
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       32.2634282000       31.0604197000       42.7435152000
       33.2925191000       32.9519445000       43.3867647000
       33.3347428000       33.9559772000       43.2424006000
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       37.0723321000       35.1898172000       46.1527613000
       38.5814035000       33.6273496000       45.9260165000
       33.2325106000       32.5172941000       45.8212576000
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       33.3630035000       31.5072720000       46.6836844000
       33.9793054000       30.7446579000       46.4176725000
       32.6113206000       31.3373000000       47.9298139000
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       32.2886859000       29.2214021000       47.7148782000
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       29.2976553000       28.8101908000       45.6304458000
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       29.3375124000       28.7187039000       47.3973920000
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       29.0607061000       31.1979946000       45.7186714000
       29.1450194000       31.2454890000       47.4959620000
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       33.6035180000       31.2015904000       49.1019254000
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       35.9862294000       31.8552511000       50.2853912000
       35.6024996000       33.9036942000       50.8110742000
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       36.7070718000       34.0299908000       51.8816005000
       36.9954234000       35.0717032000       52.0148571000
       36.3519689000       33.6812732000       52.8507732000
       37.5855063000       33.4530548000       51.5900023000
       36.1080560000       34.4921050000       49.4703993000
       37.0108209000       33.9662710000       49.1561607000
       35.3533216000       34.3423178000       48.7010382000
       36.3954247000       35.9997673000       49.5224197000
       37.2957872000       36.1982766000       50.1031105000
       36.5497994000       36.3747607000       48.5116390000
       35.5480228000       36.5247296000       49.9647510000
       34.6848403000       31.8360530000       51.9890230000
       33.5754435000       32.1109130000       52.4484734000
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       36.4777288000       30.9464641000       52.2059764000
       35.4024454000       30.5027166000       53.9964174000
       34.5597270000       30.9836219000       54.4965895000
       35.1401580000       28.9854010000       53.9323428000
       36.0126665000       28.5161337000       53.4833769000
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       34.0021541000       28.7872739000       52.1100064000
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       32.5624931000       29.0883309000       53.6712248000
       32.5600494000       30.1641885000       53.5137905000
       31.7477309000       28.6757004000       53.0751656000
       32.3244978000       28.8323534000       55.1035788000
       32.7465969000       29.4848351000       55.7656939000
       31.6010461000       27.8763374000       55.6499206000
       31.3170078000       27.9296052000       56.9147422000
       31.5716074000       28.7804513000       57.4224568000
       30.7235806000       27.2396350000       57.3401441000
       31.1384360000       26.8630069000       54.9843016000
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       30.6570981000       26.1184246000       55.4703290000
       36.6393122000       30.7586064000       54.8681925000
       37.7422713000       30.9838404000       54.3589913000
       36.4643144000       30.6522296000       56.1831346000
       35.5187833000       30.4834061000       56.5211073000
       37.5438468000       30.7635786000       57.1656500000
       37.2816108000       30.1929438000       58.0545721000
       38.4470653000       30.3185028000       56.7493956000
       37.8555611000       32.2036235000       57.5888203000
       36.9774217000       33.0717212000       57.6083589000
       39.1135964000       32.4646243000       57.9554954000
       39.7825036000       31.7016267000       57.8807008000
       39.6101180000       33.7851807000       58.3893743000
       39.0105566000       34.0945460000       59.2454872000
       41.0789932000       33.6643310000       58.8402203000
       41.6519365000       33.1625425000       58.0585124000
       41.5049615000       34.6583885000       58.9865592000
       41.2019273000       32.8777882000       60.1543008000
       40.7888129000       33.4594454000       60.9793607000
       40.6304231000       31.9539791000       60.0672571000
       42.6514951000       32.4924474000       60.4602943000
       42.6425701000       31.7696185000       61.2768623000
       43.0639235000       32.0146996000       59.5720428000
       43.5072490000       33.6290465000       60.8572907000
       43.0545174000       34.5099156000       61.0544233000
       44.8080473000       33.5584771000       61.0971118000
       45.4881431000       32.4678564000       60.8851955000
       45.0330910000       31.6590619000       60.4820019000
       46.4653751000       32.3858581000       61.1415030000
       45.4576127000       34.5878127000       61.5579360000
       44.9751735000       35.4517986000       61.7509565000
       46.4460236000       34.5225562000       61.7402670000
       39.4632517000       34.8415761000       57.2753006000
       39.6352563000       34.5009157000       56.1009939000
       39.1752150000       36.1153134000       57.6155884000
       39.1024024000       37.1891621000       56.6298786000
       38.3254138000       36.9956552000       55.8889057000
       40.0700983000       37.2931434000       56.1363739000
       38.7884283000       38.4650515000       57.4081896000
       37.7081651000       38.5983111000       57.4805588000
       39.2554426000       39.3400740000       56.9551055000
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       17.5736748000       32.3241140000       40.9386043000
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       18.4716428000       31.4036787000       42.7307632000
       17.7761109000       29.9542936000       44.1337555000
       16.9060443000       30.0561428000       44.7834663000
       17.8027618000       28.5132969000       43.5773220000
       17.1640801000       28.4558755000       42.6947235000
       18.8140267000       28.2722006000       43.2494864000
       17.3178407000       27.4490998000       44.5199950000
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       15.3441780000       28.2024483000       45.0036046000
       15.9819078000       26.3052163000       45.9051235000
       15.1503983000       26.0909684000       46.4480266000
       17.1042595000       25.5095322000       45.8265330000
       17.4469405000       24.2780355000       46.4056539000
       16.7532987000       23.7737461000       47.0649034000
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       18.9828385000       22.7615416000       46.5550098000
       19.5888375000       24.3829590000       45.2571425000
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       19.2326492000       25.6194172000       44.6831194000
       19.9299642000       26.1301533000       44.0372402000
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       19.0168166000       30.2964272000       44.9893835000
       19.4621326000       31.4473247000       45.0127336000
       19.5764057000       29.3205613000       45.7118108000
       19.1587651000       28.4000621000       45.6745525000
       20.8390393000       29.4652680000       46.4464667000
       21.3789719000       30.3257957000       46.0596937000
       20.5588429000       29.7313665000       47.9275433000
       19.8222009000       30.5308213000       48.0197995000
       20.1590072000       28.8285171000       48.3921441000
       21.7540619000       30.1307322000       48.5811847000
       21.6721247000       29.9115445000       49.5329565000
       21.7264649000       28.2276958000       46.2723748000
       21.3157571000       27.1139572000       46.6068073000
       22.9532127000       28.4272855000       45.7781718000
       23.1771569000       29.3647292000       45.4592891000
       23.9811010000       27.3907046000       45.5879322000
       23.5867236000       26.4252789000       45.9067197000
       24.2949657000       27.2673822000       44.0826662000
       24.6003151000       28.2434077000       43.7011641000
       25.1429683000       26.5922538000       43.9599701000
       23.1817606000       26.7414721000       43.2193795000
       22.8902706000       25.4322873000       43.0396316000
       23.4241747000       24.6076204000       43.5018022000
       21.8180491000       25.3031546000       42.1772399000
       21.4287554000       24.4067631000       41.9029681000
       21.3551721000       26.5315745000       41.7555531000
       20.3073848000       26.9194696000       40.9054477000
       19.6802163000       26.1731086000       40.4383275000
       20.0868486000       28.2877154000       40.6697570000
       19.2829196000       28.6067353000       40.0174125000
       20.9133383000       29.2438514000       41.2865375000
       20.7437677000       30.2971569000       41.1012440000
       21.9609677000       28.8394774000       42.1374133000
       22.5954256000       29.5803780000       42.5921317000
       22.2104787000       27.4753023000       42.4028469000
       25.2314325000       27.6613119000       46.4643063000
       26.3104072000       27.9305179000       45.9303004000
       25.1129190000       27.6395293000       47.8097850000
       23.9377874000       27.2313607000       48.5716981000
       23.5584307000       26.2645080000       48.2391930000
       23.1669531000       27.9930525000       48.4842440000
       24.3789913000       27.1505230000       50.0308191000
       24.7900439000       26.1619081000       50.2419005000
       23.5617526000       27.3841774000       50.7136912000
       25.4853321000       28.2002372000       50.0856882000
       26.1491395000       28.0441723000       50.9368925000
       25.0380606000       29.1935679000       50.1328724000
       26.1870707000       28.0173844000       48.7338086000
       26.6249453000       28.9689131000       48.4280743000
       27.3097705000       26.9688176000       48.8199769000
       27.1962313000       25.8490873000       48.3164197000
       28.3970259000       27.3182027000       49.5131224000
       28.4381169000       28.2543043000       49.8958432000
       29.5233620000       26.4134595000       49.7864625000
       29.9447305000       26.0657280000       48.8418047000
       30.6075538000       27.2093734000       50.5246220000
       31.1079067000       27.8760020000       49.8208083000
       30.1423227000       27.8245187000       51.2983238000
       31.6292694000       26.2787215000       51.1794061000
       31.5086778000       26.0691776000       52.4074079000
       32.4974246000       25.7422896000       50.4589528000
       29.0891512000       25.1681759000       50.5908103000
       29.3546317000       24.0357157000       50.1817973000
       28.3748482000       25.3760824000       51.7031633000
       28.1908357000       26.3332644000       51.9733972000
       27.7336707000       24.3122222000       52.4848562000
       27.0293094000       24.7755487000       53.1761942000
       27.1613766000       23.6754024000       51.8091623000
       28.6615982000       23.4111554000       53.3152282000
       28.2183844000       22.3414390000       53.7389414000
       29.9285076000       23.7757812000       53.5488933000
       30.2887134000       24.6241209000       53.1202191000
       30.8087005000       23.0436768000       54.4705574000
       30.6224122000       21.9754803000       54.3553502000
       32.2735900000       23.2919219000       54.0877894000
       32.9250800000       22.6646464000       54.6981940000
       32.4336025000       23.0508815000       53.0367569000
       32.5344800000       24.3372190000       54.2560559000
       30.5379309000       23.3975178000       55.9488074000
       30.2386535000       24.5493045000       56.2778276000
       30.7021162000       22.4273117000       56.8520515000
       30.9614381000       21.5073338000       56.5243617000
       30.7520898000       22.6557502000       58.3063611000
       30.2317846000       23.5890148000       58.5293998000
       29.9883008000       21.5570350000       59.0689265000
       29.9833011000       21.8147317000       60.1287299000
       28.9537487000       21.5580812000       58.7226447000
       30.5556785000       20.1377422000       58.9121131000
       30.6094462000       19.8808410000       57.8512282000
       31.5692280000       20.1045106000       59.3174840000
       29.6741970000       19.1125586000       59.6503564000
       29.8890048000       18.8781805000       60.8659602000
       28.7582022000       18.5236772000       59.0235407000
       32.2074878000       22.8276425000       58.7831303000
       33.1032740000       22.1154768000       58.3240665000
       32.4525467000       23.7915537000       59.6799138000
       31.6675059000       24.3040953000       60.0602781000
       33.7937595000       24.2174128000       60.1138378000
       34.5022354000       23.4248535000       59.8828593000
       34.1927705000       25.4977940000       59.3416979000
       33.4013021000       26.2375903000       59.4743224000
       35.0956934000       25.9150026000       59.7875530000
       34.4450215000       25.3117598000       57.8316537000
       33.5560313000       24.8966719000       57.3577027000
       34.7446751000       26.6590674000       57.1749067000
       34.8122469000       26.5281870000       56.0955136000
       33.9473622000       27.3658685000       57.3951786000
       35.6829342000       27.0668264000       57.5471883000
       35.6389665000       24.3993087000       57.5528593000
       35.8193566000       24.3493169000       56.4796727000
       36.5286592000       24.7773320000       58.0523953000
       35.4330129000       23.3905546000       57.9030603000
       33.8587488000       24.4637336000       61.6396235000
       32.8346852000       24.8198719000       62.2369274000
       35.0428692000       24.3307180000       62.2761246000
       35.2283878000       24.6811087000       63.6795564000
       34.5193405000       24.1513558000       64.3172380000
       35.1063145000       25.7582788000       63.7998821000
       36.6600199000       24.2852202000       64.0381795000
       36.6789252000       23.2562884000       64.4008317000
       37.0932308000       24.9613273000       64.7760406000
       37.3796166000       24.3745418000       62.6942576000
       38.2853103000       23.7673247000       62.6821198000
       37.6197610000       25.4177972000       62.4834700000
       36.3181197000       23.8783402000       61.7037605000
       36.4937311000       24.3539323000       60.7399706000
       36.3977079000       22.3485360000       61.5100738000
       35.5793815000       21.5888795000       62.0368479000
       37.4089335000       21.9003384000       60.7564079000
       38.0259121000       22.5798961000       60.3364056000
       37.7611114000       20.4804206000       60.5909141000
       36.8482236000       19.8835924000       60.5800168000
       38.4602509000       20.2944303000       59.2301879000
       39.4305211000       20.7919892000       59.2682889000
       38.6352024000       19.2308611000       59.0813982000
       37.7050378000       20.7673800000       58.0009717000
       36.3538233000       20.4150543000       57.8151238000
       35.8307444000       19.8312565000       58.5587072000
       35.6736633000       20.8149652000       56.6533640000
       34.6324471000       20.5548053000       56.5204178000
       36.3452760000       21.5508609000       55.6652213000
       35.8163768000       21.8581301000       54.7781472000
       37.6976124000       21.8906538000       55.8339911000
       38.2119839000       22.4525698000       55.0664761000
       38.3754825000       21.5043577000       57.0039838000
       39.4161234000       21.7670319000       57.1283480000
       38.6210159000       19.9486647000       61.7651674000
       38.7353649000       20.5913482000       62.8132640000
       39.2318729000       18.7689689000       61.5979120000
       39.0743925000       18.2631603000       60.7371788000
       40.0809068000       18.0898986000       62.5965568000
       39.4670344000       17.8770582000       63.4718992000
       40.6201619000       16.7521415000       62.0432122000
       41.5519884000       16.9312980000       61.5056843000
       40.8903777000       15.7540587000       63.1690026000
       41.3115107000       14.8360715000       62.7579455000
       41.6080285000       16.1767727000       63.8724029000
       39.9640264000       15.5238737000       63.6970098000
       39.7068305000       16.1525277000       61.1357762000
       39.9309804000       15.2041166000       61.0629900000
       41.2777753000       18.9433032000       63.0503133000
       41.5078061000       19.0695204000       64.2564943000
       42.0013126000       19.5355509000       62.0833984000
       41.7161524000       19.3184728000       61.1337451000
       43.1563542000       20.4553166000       62.2091364000
       43.7141363000       20.3689211000       61.2786895000
       42.6943225000       21.9343786000       62.2914435000
       42.2422233000       22.1038581000       63.2713624000
       43.9158626000       22.8581794000       62.1339283000
       43.6305242000       23.8871529000       62.3446928000
       44.6997963000       22.5910981000       62.8403088000
       44.3151362000       22.7917790000       61.1211922000
       41.6469780000       22.2897132000       61.2014279000
       42.0753395000       22.1155077000       60.2130098000
       40.7828340000       21.6392341000       61.3083399000
       41.1142695000       23.7282602000       61.2637731000
       41.8856531000       24.4332247000       60.9595827000
       40.2680386000       23.8301354000       60.5838814000
       40.7849895000       23.9592295000       62.2774157000
       44.1560742000       20.0136096000       63.3027465000
       44.1783596000       20.5725625000       64.4266995000
       44.9334685000       19.0709954000       63.0201230000
       47.2920929000       44.3140427000       45.8094762000
       47.5349101000       43.8008730000       44.8771380000
       48.0393093000       45.0918372000       45.9794854000
       47.3527188000       43.5974809000       46.6297129000
       45.8882986000       44.9384694000       45.7391602000
       45.6634198000       45.4087297000       46.6992119000
       45.8991596000       45.7273674000       44.9845898000
       44.8022151000       43.8945567000       45.3757515000
       43.4355185000       44.5641127000       45.0600399000
       42.8860794000       45.4399642000       46.2058654000
       42.7968127000       44.8714649000       47.1331335000
       43.5313767000       46.2985194000       46.3880617000
       41.8994578000       45.8205737000       45.9412772000
       43.5499786000       45.1731418000       44.1635601000
       42.6921343000       43.8059880000       44.8070732000
       45.1311601000       43.3589054000       44.4802758000
       44.6729802000       42.9298591000       46.4616841000
       43.9001759000       41.7409954000       46.1514338000
       43.5656229000       41.7826959000       45.1101971000
       42.6579788000       41.7352504000       47.0116621000
       42.1028368000       42.6665857000       47.0132695000
       42.1545455000       40.6352004000       47.6101196000
       40.7681514000       40.6374464000       48.1728785000
       40.0898329000       41.6481537000       48.0563321000
       40.2669989000       39.6116578000       48.6095719000
       42.9114031000       39.3184351000       47.5828319000
       43.4772331000       39.2105799000       48.5106307000
       42.2259577000       38.4733004000       47.5276509000
       43.8772123000       39.2273595000       46.3804089000
       44.6793303000       37.9898795000       46.4637633000
       45.2809428000       37.9789320000       45.6440602000
       43.9891717000       37.2386072000       46.2843878000
       43.2805026000       39.1766985000       45.4638587000
       44.7818669000       40.4814006000       46.2907797000
       45.3459859000       40.5557014000       47.2250531000
       45.7049339000       40.4118719000       45.1355897000
       45.2901816000       40.2666875000       44.2279850000
       47.0198053000       40.6810693000       45.1794985000
       47.6056838000       40.8622868000       46.2308805000
       47.6948873000       40.7541906000       43.8282486000
       48.7256732000       41.0984350000       43.9263828000
       47.1629777000       41.4500199000       43.1746701000
       47.6919922000       39.7704838000       43.3554132000
5792 AMBER9 atoms
   119 RIGID BODIES
  1504 SINGLE ATOMS
io1> checking the energy of the saved coordinates in the chain
Container radius=      999.0000000000
Sloppy quench tolerance for RMS gradient    0.0050000000
In run   1 temperature fixed at   0.9000    
Step size and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.0000      0.0000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=  1000
Maximum step size=        1.0000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient    0.0010000000
Energy difference criterion for minima=   0.0200000000
Maximum number of iterations: sloppy quenches 20000 final quenches 60000
Run   1:         5 steps with temperature scaled by  0.10000000E+01
Debug printing is on
Maximum allowed energy rise during a minimisation=    0.1000000000E-03
Calculating initial energy
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13293.6513390743    0.5066946245E-02 after      0 LBFGS steps
 energy increased from    -13293.6513390743 to    -13198.0684890258 decreasing step to         0.0013417203
 energy increased from    -13293.6513390743 to    -13292.6948744779 decreasing step to         0.0001341720
 energy increased from    -13293.6513390743 to    -13293.6418141942 decreasing step to         0.0000134172
 Energy and RMS force=   -13293.6512482456    0.4057724536     after      1 LBFGS steps, step: 0.0000134172
 Energy and RMS force=   -13293.6513392274    0.9029113808E-02 after      2 LBFGS steps, step: 0.0000128099
 Energy and RMS force=   -13293.6513393261    0.8798007391E-02 after      3 LBFGS steps, step: 0.0000002898
 Energy and RMS force=   -13293.6513502959    0.1987227934E-01 after      4 LBFGS steps, step: 0.0000672938
 Energy and RMS force=   -13293.6513385232    0.1394707810     after      5 LBFGS steps, step: 0.0000092033
 Energy and RMS force=   -13293.6513505884    0.4349188015E-02 after      6 LBFGS steps, step: 0.0000057367
 Energy and RMS force=   -13293.6513505884    0.4349188015E-02 after      6 LBFGS steps
Qu          0 E=   -13293.6513505884 steps=    6 RMS= 0.43492E-02 Markov E=    -13293.65135     t=       25.2
 mc> Storing cis/trans information for initial structure
Starting MC run of          5 steps
Temperature will be multiplied by      1.00000000 at every step
 HBONDMATRIX> Group 1 created using initial quench structure
=== PRE-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6513505884
=== PRE-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6513505884
=== POST-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6513505884
=== POST-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6513505884
 GROUPROTATION> Rotating group COO by     170.0949669727708     
 GROUPROTATION> Rotating group NH2 by    -69.94164965861003     
 GROUPROTATION> Rotating group AMIDE by    -92.95487833218655     
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -12993.4831127485     29.37899147     after      0 LBFGS steps
 Energy and RMS force=   -13130.8658839234     12.37971868     after      1 LBFGS steps, step: 0.1000000000
 energy increased from    -13130.8658839234 to    -10050.2993466533 decreasing step to         0.0085268559
 energy increased from    -13130.8658839234 to    -13111.8569133712 decreasing step to         0.0008526856
 Energy and RMS force=   -13131.3597813655     20.28082964     after      2 LBFGS steps, step: 0.0008526856
 Energy and RMS force=   -13169.2141320153     13.20960783     after      3 LBFGS steps, step: 0.0629257375
 energy increased from    -13169.2141320153 to    -12139.4017430256 decreasing step to         0.0088335736
 energy increased from    -13169.2141320153 to    -13163.4832383524 decreasing step to         0.0008833574
 Energy and RMS force=   -13169.5549148211     17.73102867     after      4 LBFGS steps, step: 0.0008833574
 Energy and RMS force=   -13188.3717698891     11.93273432     after      5 LBFGS steps, step: 0.0670547035
 energy increased from    -13188.3717698891 to    -13176.5340414285 decreasing step to         0.0063209101
 Energy and RMS force=   -13190.0262565285     18.84085220     after      6 LBFGS steps, step: 0.0063209101
 Energy and RMS force=   -13198.7344393008     30.39646900     after      7 LBFGS steps, step: 0.0574889772
 Energy and RMS force=   -13211.4019402653     45.75991856     after      8 LBFGS steps, step: 0.0793821143
 Energy and RMS force=   -13219.5332131148     22.03067547     after      9 LBFGS steps, step: 0.0616852338
 Energy and RMS force=   -13224.2927294783     2.773207651     after     10 LBFGS steps, step: 0.0698561703
 Energy and RMS force=   -13224.8266060678     2.930028100     after     11 LBFGS steps, step: 0.0197770563
 Energy and RMS force=   -13228.0992947969     2.435721092     after     12 LBFGS steps, step: 0.0234551065
 Energy and RMS force=   -13238.3882386274     7.846961856     after     13 LBFGS steps, step: 0.1432848959
 Energy and RMS force=   -13239.0622089396     1.499062767     after     14 LBFGS steps, step: 0.0156503942
 Energy and RMS force=   -13239.8753374424     9.288589600     after     15 LBFGS steps, step: 0.0245294319
 Energy and RMS force=   -13240.7441541448     13.05694160     after     16 LBFGS steps, step: 0.0261928912
 Energy and RMS force=   -13242.0086857429     12.03296372     after     17 LBFGS steps, step: 0.0403355930
 Energy and RMS force=   -13243.2949254147     9.868385445     after     18 LBFGS steps, step: 0.0424078071
 Energy and RMS force=   -13244.2142307604     3.068192515     after     19 LBFGS steps, step: 0.0193819806
 Energy and RMS force=   -13245.2951804074     9.330844132     after     20 LBFGS steps, step: 0.0311653057
 Energy and RMS force=   -13245.8172893991     11.99535224     after     21 LBFGS steps, step: 0.0156482384
 Energy and RMS force=   -13247.2256374043     13.40779294     after     22 LBFGS steps, step: 0.0466867853
 Energy and RMS force=   -13248.7786409683     11.45952904     after     23 LBFGS steps, step: 0.0595066023
 Energy and RMS force=   -13250.0158496132     2.670610723     after     24 LBFGS steps, step: 0.0666646973
 Energy and RMS force=   -13250.3414246903     3.206321929     after     25 LBFGS steps, step: 0.0271492318
 Energy and RMS force=   -13250.4919077327     4.997198342     after     26 LBFGS steps, step: 0.0153584361
 Energy and RMS force=   -13250.6792044319     5.212471473     after     27 LBFGS steps, step: 0.0157055825
 Energy and RMS force=   -13251.8889299853     7.171488891     after     28 LBFGS steps, step: 0.0477591800
 Energy and RMS force=   -13253.4165690374     3.712413110     after     29 LBFGS steps, step: 0.0829079808
 Energy and RMS force=   -13253.7588733165     1.176946329     after     30 LBFGS steps, step: 0.0206772818
 Energy and RMS force=   -13254.0452585815     3.583965561     after     31 LBFGS steps, step: 0.0226506554
 Energy and RMS force=   -13254.2480805290     5.115402143     after     32 LBFGS steps, step: 0.0101922954
 Energy and RMS force=   -13254.8059465126     6.789636967     after     33 LBFGS steps, step: 0.0284782022
 Energy and RMS force=   -13255.4137743869     5.802380105     after     34 LBFGS steps, step: 0.0354843892
 Energy and RMS force=   -13256.5111673202     2.741591796     after     35 LBFGS steps, step: 0.0733395953
 Energy and RMS force=   -13257.1640206016     1.784973859     after     36 LBFGS steps, step: 0.0569716186
 Energy and RMS force=   -13257.3974211189     2.310391689     after     37 LBFGS steps, step: 0.0210523675
 Energy and RMS force=   -13257.6209035656     1.726602218     after     38 LBFGS steps, step: 0.0092860935
 Energy and RMS force=   -13258.1773496032     1.484415910     after     39 LBFGS steps, step: 0.0270916715
 Energy and RMS force=   -13258.5831385080     2.832191461     after     40 LBFGS steps, step: 0.0268118483
 Energy and RMS force=   -13259.0076316010     3.168144512     after     41 LBFGS steps, step: 0.0350208954
 Energy and RMS force=   -13259.7165334884     1.478946001     after     42 LBFGS steps, step: 0.0557795964
 Energy and RMS force=   -13260.1290153031    0.8457146671     after     43 LBFGS steps, step: 0.0411890230
 Energy and RMS force=   -13260.3157167727     1.069441294     after     44 LBFGS steps, step: 0.0135973707
 Energy and RMS force=   -13260.7194932286     1.382102327     after     45 LBFGS steps, step: 0.0280542219
 Energy and RMS force=   -13261.1926438896     1.180019753     after     46 LBFGS steps, step: 0.0384812479
 Energy and RMS force=   -13261.7543303199    0.6160997856     after     47 LBFGS steps, step: 0.0482485098
 Energy and RMS force=   -13262.2231779250    0.9954757501     after     48 LBFGS steps, step: 0.0493897879
 Energy and RMS force=   -13262.5499768307    0.9720411393     after     49 LBFGS steps, step: 0.0335568097
 Energy and RMS force=   -13263.1986579027     1.207195469     after     50 LBFGS steps, step: 0.0657322920
 Energy and RMS force=   -13263.2253966762     2.839353507     after     51 LBFGS steps, step: 0.1541644132
 Energy and RMS force=   -13264.4338940483    0.7149054004     after     52 LBFGS steps, step: 0.0222877531
 Energy and RMS force=   -13264.7556585736    0.5910857561     after     53 LBFGS steps, step: 0.0120909576
 Energy and RMS force=   -13265.2181778399    0.9020987349     after     54 LBFGS steps, step: 0.0453350682
 Energy and RMS force=   -13265.8819178062    0.9364243761     after     55 LBFGS steps, step: 0.0852281596
 Energy and RMS force=   -13267.1151876484     1.591319863     after     56 LBFGS steps, step: 0.1592890475
 Energy and RMS force=   -13267.5792184718     1.628629533     after     57 LBFGS steps, step: 0.1969558364
 Energy and RMS force=   -13268.2709296065    0.6235452508     after     58 LBFGS steps, step: 0.0362860990
 Energy and RMS force=   -13268.5161042730    0.5865318065     after     59 LBFGS steps, step: 0.0119979269
 Energy and RMS force=   -13269.0148433512    0.7597033039     after     60 LBFGS steps, step: 0.0401265149
 Energy and RMS force=   -13269.9384401629    0.9167781825     after     61 LBFGS steps, step: 0.1100179682
 Energy and RMS force=   -13270.8531892361     3.322684338     after     62 LBFGS steps, step: 0.1619345348
 Energy and RMS force=   -13271.5512567684     1.089989672     after     63 LBFGS steps, step: 0.0744167257
 Energy and RMS force=   -13272.0039461368     1.452439363     after     64 LBFGS steps, step: 0.0379805361
 Energy and RMS force=   -13272.1825653780    0.6643123565     after     65 LBFGS steps, step: 0.0680285334
 Energy and RMS force=   -13272.4114142771     1.185733255     after     66 LBFGS steps, step: 0.0265440278
 Energy and RMS force=   -13272.6486092302     1.452404461     after     67 LBFGS steps, step: 0.0263521794
 Energy and RMS force=   -13273.0080625964    0.8971782010     after     68 LBFGS steps, step: 0.0348747525
 Energy and RMS force=   -13273.7799669614     1.131678472     after     69 LBFGS steps, step: 0.0866520236
 Energy and RMS force=   -13273.9691491705     1.066453413     after     70 LBFGS steps, step: 0.0195656478
 Energy and RMS force=   -13274.5142107040    0.7390559624     after     71 LBFGS steps, step: 0.0647762490
 Energy and RMS force=   -13275.0607536341    0.6307871025     after     72 LBFGS steps, step: 0.0675581549
 Energy and RMS force=   -13275.4927744944    0.9997639962     after     73 LBFGS steps, step: 0.0447693582
 Energy and RMS force=   -13275.9180715880    0.7168402823     after     74 LBFGS steps, step: 0.0596481813
 Energy and RMS force=   -13276.3796199411    0.8723182446     after     75 LBFGS steps, step: 0.0429642296
 Energy and RMS force=   -13277.0469733693     1.485019816     after     76 LBFGS steps, step: 0.1479620941
 Energy and RMS force=   -13277.3501089604     1.323422721     after     77 LBFGS steps, step: 0.0509661981
 Energy and RMS force=   -13277.3725432411     1.930258512     after     78 LBFGS steps, step: 0.1068981879
 Energy and RMS force=   -13277.8391462463    0.6412728973     after     79 LBFGS steps, step: 0.0330320357
 Energy and RMS force=   -13278.0190903839    0.5190220343     after     80 LBFGS steps, step: 0.0129609551
 Energy and RMS force=   -13278.3427558219    0.4502771276     after     81 LBFGS steps, step: 0.0517503380
 Energy and RMS force=   -13278.6143036748    0.4465075406     after     82 LBFGS steps, step: 0.0552018078
 Energy and RMS force=   -13278.8630109278     1.044070196     after     83 LBFGS steps, step: 0.0955201948
 Energy and RMS force=   -13279.1061028212    0.4413993805     after     84 LBFGS steps, step: 0.0266514072
 Energy and RMS force=   -13279.1831711751    0.4240263825     after     85 LBFGS steps, step: 0.0076292500
 Energy and RMS force=   -13279.3669885117    0.4051325708     after     86 LBFGS steps, step: 0.0227867214
 Energy and RMS force=   -13279.7099989797    0.7760448965     after     87 LBFGS steps, step: 0.0626951038
 Energy and RMS force=   -13279.9064434404    0.7090328496     after     88 LBFGS steps, step: 0.0516424535
 Energy and RMS force=   -13280.0887881098     1.090594068     after     89 LBFGS steps, step: 0.0587515373
 Energy and RMS force=   -13280.1534014707    0.5555912160     after     90 LBFGS steps, step: 0.0111874127
 Energy and RMS force=   -13280.2212733276    0.5869943430     after     91 LBFGS steps, step: 0.0139158192
 Energy and RMS force=   -13280.2714144097    0.7520276580     after     92 LBFGS steps, step: 0.0094450949
 Energy and RMS force=   -13280.3669417751    0.4453057130     after     93 LBFGS steps, step: 0.0207509234
 Energy and RMS force=   -13280.4568036942    0.3386885967     after     94 LBFGS steps, step: 0.0231048291
 Energy and RMS force=   -13280.5320879424    0.6480221617     after     95 LBFGS steps, step: 0.0212301584
 Energy and RMS force=   -13280.6097615673    0.7496553133     after     96 LBFGS steps, step: 0.0202420097
 Energy and RMS force=   -13280.7708960116    0.3028093570     after     97 LBFGS steps, step: 0.0382678954
 Energy and RMS force=   -13280.9000625086    0.4537084142     after     98 LBFGS steps, step: 0.0383137465
 Energy and RMS force=   -13280.9746671601    0.4675191938     after     99 LBFGS steps, step: 0.0180353725
 Energy and RMS force=   -13281.2080884155    0.4921567455     after    100 LBFGS steps, step: 0.0618509193
 energy increased from    -13281.2080884155 to    -13281.0201453758 decreasing step to         0.0129644906
 Energy and RMS force=   -13281.2691022307    0.4950573802     after    101 LBFGS steps, step: 0.0129644906
 Energy and RMS force=   -13281.5280527837    0.3314010252     after    102 LBFGS steps, step: 0.0838890936
 Energy and RMS force=   -13281.6729245050    0.4732236079     after    103 LBFGS steps, step: 0.0402410725
 Energy and RMS force=   -13281.8054292984    0.4928087254     after    104 LBFGS steps, step: 0.0345947664
 Energy and RMS force=   -13281.9635917010    0.3333050267     after    105 LBFGS steps, step: 0.0508369892
 Energy and RMS force=   -13282.0970035808    0.3092124938     after    106 LBFGS steps, step: 0.0333896765
 Energy and RMS force=   -13282.3212379373    0.3381586228     after    107 LBFGS steps, step: 0.0781062921
 Energy and RMS force=   -13282.4932540596    0.6787646657     after    108 LBFGS steps, step: 0.0854369199
 Energy and RMS force=   -13282.5877777782    0.2763037071     after    109 LBFGS steps, step: 0.0088844664
 Energy and RMS force=   -13282.6598103735    0.3052828671     after    110 LBFGS steps, step: 0.0221673914
 Energy and RMS force=   -13282.7312173567    0.3372244095     after    111 LBFGS steps, step: 0.0187371183
 Energy and RMS force=   -13282.9525035480    0.8069160412     after    112 LBFGS steps, step: 0.0912182034
 Energy and RMS force=   -13283.0830850495    0.3775936172     after    113 LBFGS steps, step: 0.0424628834
 Energy and RMS force=   -13283.1520738299    0.2671205104     after    114 LBFGS steps, step: 0.0403054531
 Energy and RMS force=   -13283.2103754179    0.4341543304     after    115 LBFGS steps, step: 0.0138454216
 Energy and RMS force=   -13283.2947104978    0.5116032403     after    116 LBFGS steps, step: 0.0278315227
 Energy and RMS force=   -13283.4868567520    0.5026890325     after    117 LBFGS steps, step: 0.0618167750
 Energy and RMS force=   -13283.5355013777     1.003217898     after    118 LBFGS steps, step: 0.1289950269
 Energy and RMS force=   -13283.7879458607    0.2475455483     after    119 LBFGS steps, step: 0.0155287081
 Energy and RMS force=   -13283.8504779180    0.2361709813     after    120 LBFGS steps, step: 0.0137615582
 Energy and RMS force=   -13283.9277306918    0.2704963555     after    121 LBFGS steps, step: 0.0321341097
 Energy and RMS force=   -13284.0569273428    0.3580192533     after    122 LBFGS steps, step: 0.0798764586
 energy increased from    -13284.0569273428 to    -13283.9646465924 decreasing step to         0.0133174041
 Energy and RMS force=   -13284.0933711933    0.2889005767     after    123 LBFGS steps, step: 0.0133174041
 Energy and RMS force=   -13284.2356384007    0.2062586795     after    124 LBFGS steps, step: 0.0919550513
 Energy and RMS force=   -13284.3118560018    0.1816556495     after    125 LBFGS steps, step: 0.0438512019
 Energy and RMS force=   -13284.4562959487    0.2447729491     after    126 LBFGS steps, step: 0.0975209622
 Energy and RMS force=   -13284.4598708759    0.6115629237     after    127 LBFGS steps, step: 0.0865087166
 Energy and RMS force=   -13284.5988101284    0.1805077684     after    128 LBFGS steps, step: 0.0126566512
 Energy and RMS force=   -13284.6391892020    0.1399340985     after    129 LBFGS steps, step: 0.0072298758
 Energy and RMS force=   -13284.7068587315    0.2012955620     after    130 LBFGS steps, step: 0.0363707586
 Energy and RMS force=   -13284.7595619096    0.3502631393     after    131 LBFGS steps, step: 0.0385915454
 Energy and RMS force=   -13284.8498001231    0.3904558485     after    132 LBFGS steps, step: 0.0957813480
 Energy and RMS force=   -13284.9074328625    0.2683190372     after    133 LBFGS steps, step: 0.0202002821
 Energy and RMS force=   -13284.9549255802    0.1952575534     after    134 LBFGS steps, step: 0.0275288984
 Energy and RMS force=   -13285.0017316485    0.2052952426     after    135 LBFGS steps, step: 0.0296956676
 Energy and RMS force=   -13285.0675541888    0.2318076171     after    136 LBFGS steps, step: 0.0550103147
 Energy and RMS force=   -13285.1629400754    0.3016766938     after    137 LBFGS steps, step: 0.0656429016
 Energy and RMS force=   -13285.2693284400    0.2559376758     after    138 LBFGS steps, step: 0.1023564288
 Energy and RMS force=   -13285.3429314043    0.2148330212     after    139 LBFGS steps, step: 0.0267593263
 Energy and RMS force=   -13285.4485334787    0.2414779018     after    140 LBFGS steps, step: 0.0969994557
 Energy and RMS force=   -13285.6034696664    0.7046022795     after    141 LBFGS steps, step: 0.0687498208
 Energy and RMS force=   -13285.6887446704    0.5988938038     after    142 LBFGS steps, step: 0.0335858719
 Energy and RMS force=   -13285.8200935532    0.3719357171     after    143 LBFGS steps, step: 0.0886303398
 Energy and RMS force=   -13285.9023113282    0.3262958395     after    144 LBFGS steps, step: 0.0305487758
 Energy and RMS force=   -13286.0386329420    0.6513359086     after    145 LBFGS steps, step: 0.1749771806
 Energy and RMS force=   -13286.2131131910    0.6913990858     after    146 LBFGS steps, step: 0.0365058869
 Energy and RMS force=   -13286.4989465815     1.928643169     after    147 LBFGS steps, step: 0.1344054328
 Energy and RMS force=   -13286.7236046907     2.769137346     after    148 LBFGS steps, step: 0.1728878818
 Energy and RMS force=   -13286.8640559384     1.727172529     after    149 LBFGS steps, step: 0.0416937261
 Energy and RMS force=   -13287.0260118858    0.7098158356     after    150 LBFGS steps, step: 0.0720570750
 Energy and RMS force=   -13287.1324380441     1.621303727     after    151 LBFGS steps, step: 0.0608637755
 Energy and RMS force=   -13287.2004327947     1.333430000     after    152 LBFGS steps, step: 0.0229008712
 Energy and RMS force=   -13287.3705223225    0.5001636212     after    153 LBFGS steps, step: 0.0662714500
 Energy and RMS force=   -13287.5101860861     1.074350752     after    154 LBFGS steps, step: 0.0457456812
 Energy and RMS force=   -13287.6255306723     1.317029831     after    155 LBFGS steps, step: 0.0503020012
 Energy and RMS force=   -13287.8312988006    0.7886093733     after    156 LBFGS steps, step: 0.0296067878
 Energy and RMS force=   -13288.0568319146    0.9227211123     after    157 LBFGS steps, step: 0.1245069346
 Energy and RMS force=   -13288.1658591802     1.490299082     after    158 LBFGS steps, step: 0.0801494957
 Energy and RMS force=   -13288.3538084028    0.8431736712     after    159 LBFGS steps, step: 0.0383083130
 Energy and RMS force=   -13288.5648337231    0.4937962481     after    160 LBFGS steps, step: 0.0870092325
 Energy and RMS force=   -13288.6416136752    0.6367933068     after    161 LBFGS steps, step: 0.0164071564
 Energy and RMS force=   -13288.8642207114    0.8812223067     after    162 LBFGS steps, step: 0.0431713295
 Energy and RMS force=   -13289.1184654711    0.7072289023     after    163 LBFGS steps, step: 0.0595428478
 Energy and RMS force=   -13289.4123933974    0.7541358921     after    164 LBFGS steps, step: 0.0868570302
 Energy and RMS force=   -13289.4450093954     1.474140420     after    165 LBFGS steps, step: 0.0789186727
 Energy and RMS force=   -13289.6784165410    0.4017590005     after    166 LBFGS steps, step: 0.0319876305
 Energy and RMS force=   -13289.7286390738    0.2734586810     after    167 LBFGS steps, step: 0.0106444547
 Energy and RMS force=   -13289.8246735030    0.2396217968     after    168 LBFGS steps, step: 0.0196918142
 Energy and RMS force=   -13289.9743019900    0.2382422257     after    169 LBFGS steps, step: 0.0458912146
 Energy and RMS force=   -13290.1560764615    0.6007125303     after    170 LBFGS steps, step: 0.0742565769
 Energy and RMS force=   -13290.3402057521    0.2789422296     after    171 LBFGS steps, step: 0.0889046905
 Energy and RMS force=   -13290.4424222955    0.3279642714     after    172 LBFGS steps, step: 0.0377553719
 Energy and RMS force=   -13290.5297125295    0.2337323121     after    173 LBFGS steps, step: 0.0257517369
 Energy and RMS force=   -13290.6290954104    0.2290261033     after    174 LBFGS steps, step: 0.0286790178
 Energy and RMS force=   -13290.7176358209    0.4989030284     after    175 LBFGS steps, step: 0.0592471191
 Energy and RMS force=   -13290.8380636418    0.2150841543     after    176 LBFGS steps, step: 0.0173675455
 Energy and RMS force=   -13290.9099104215    0.1970248852     after    177 LBFGS steps, step: 0.0157919632
 Energy and RMS force=   -13291.0001332095    0.2196291992     after    178 LBFGS steps, step: 0.0307685545
 Energy and RMS force=   -13291.1531327226    0.2776627701     after    179 LBFGS steps, step: 0.0509360963
 Energy and RMS force=   -13291.2409489414    0.4258677297     after    180 LBFGS steps, step: 0.0813446674
 Energy and RMS force=   -13291.3497705904    0.1764474977     after    181 LBFGS steps, step: 0.0178813731
 Energy and RMS force=   -13291.4023305394    0.1710689374     after    182 LBFGS steps, step: 0.0129074124
 Energy and RMS force=   -13291.4937257864    0.1977437601     after    183 LBFGS steps, step: 0.0326461467
 Energy and RMS force=   -13291.5510054830    0.3942064834     after    184 LBFGS steps, step: 0.0427421288
 Energy and RMS force=   -13291.6205296283    0.1500460807     after    185 LBFGS steps, step: 0.0226055036
 Energy and RMS force=   -13291.6611121754    0.1375832708     after    186 LBFGS steps, step: 0.0219750664
 Energy and RMS force=   -13291.7036957511    0.1814011407     after    187 LBFGS steps, step: 0.0201840256
 Energy and RMS force=   -13291.7792511615    0.1590196062     after    188 LBFGS steps, step: 0.0402436945
 Energy and RMS force=   -13291.8454534574    0.2541434467     after    189 LBFGS steps, step: 0.0446096563
 Energy and RMS force=   -13291.8991918827    0.1581789156     after    190 LBFGS steps, step: 0.0355539623
 Energy and RMS force=   -13291.9326839598    0.1449540822     after    191 LBFGS steps, step: 0.0085210581
 Energy and RMS force=   -13291.9614468298    0.1461289927     after    192 LBFGS steps, step: 0.0125810165
 Energy and RMS force=   -13292.0025653398    0.2540129741     after    193 LBFGS steps, step: 0.0219915040
 Energy and RMS force=   -13292.0503200221    0.1838098870     after    194 LBFGS steps, step: 0.0339446834
 Energy and RMS force=   -13292.0905184424    0.1668054606     after    195 LBFGS steps, step: 0.0371678873
 Energy and RMS force=   -13292.1191773969    0.1880847168     after    196 LBFGS steps, step: 0.0262954659
 Energy and RMS force=   -13292.1372196004    0.1768728987     after    197 LBFGS steps, step: 0.0069122193
 Energy and RMS force=   -13292.1692931295    0.1148234147     after    198 LBFGS steps, step: 0.0163789567
 Energy and RMS force=   -13292.1900402582    0.1018589571     after    199 LBFGS steps, step: 0.0181531787
 Energy and RMS force=   -13292.2209637201    0.1389396918     after    200 LBFGS steps, step: 0.0293484631
 Energy and RMS force=   -13292.2467893372    0.1079645897     after    201 LBFGS steps, step: 0.0259397565
 Energy and RMS force=   -13292.2705728010    0.2193614095     after    202 LBFGS steps, step: 0.0284956782
 Energy and RMS force=   -13292.2910667942    0.8749930022E-01 after    203 LBFGS steps, step: 0.0129244447
 Energy and RMS force=   -13292.3076890371    0.1271328103     after    204 LBFGS steps, step: 0.0108851844
 Energy and RMS force=   -13292.3222438295    0.1689989131     after    205 LBFGS steps, step: 0.0118551544
 Energy and RMS force=   -13292.3425033708    0.9985229081E-01 after    206 LBFGS steps, step: 0.0209812992
 Energy and RMS force=   -13292.3599585422    0.8028195504E-01 after    207 LBFGS steps, step: 0.0211512542
 Energy and RMS force=   -13292.3799582345    0.1404644175     after    208 LBFGS steps, step: 0.0255769906
 Energy and RMS force=   -13292.3988130972    0.1561811099     after    209 LBFGS steps, step: 0.0200581635
 Energy and RMS force=   -13292.4276737844    0.1672001939     after    210 LBFGS steps, step: 0.0312699575
 Energy and RMS force=   -13292.4379802821    0.2209764089     after    211 LBFGS steps, step: 0.0461845899
 Energy and RMS force=   -13292.4632166796    0.7282940303E-01 after    212 LBFGS steps, step: 0.0129289307
 Energy and RMS force=   -13292.4715378660    0.6432553074E-01 after    213 LBFGS steps, step: 0.0038994309
 Energy and RMS force=   -13292.4902291840    0.9020737017E-01 after    214 LBFGS steps, step: 0.0146066729
 Energy and RMS force=   -13292.5086464673    0.1657239178     after    215 LBFGS steps, step: 0.0274842556
 Energy and RMS force=   -13292.5243835967    0.9047263481E-01 after    216 LBFGS steps, step: 0.0228715409
 Energy and RMS force=   -13292.5366099461    0.6657369990E-01 after    217 LBFGS steps, step: 0.0236500533
 Energy and RMS force=   -13292.5471642728    0.7573701648E-01 after    218 LBFGS steps, step: 0.0177853574
 Energy and RMS force=   -13292.5696893588    0.9522803080E-01 after    219 LBFGS steps, step: 0.0318483050
 Energy and RMS force=   -13292.5786573674    0.2590516847     after    220 LBFGS steps, step: 0.0474500715
 Energy and RMS force=   -13292.6062162907    0.8546557075E-01 after    221 LBFGS steps, step: 0.0051806738
 Energy and RMS force=   -13292.6177122822    0.6486065859E-01 after    222 LBFGS steps, step: 0.0066918017
 Energy and RMS force=   -13292.6331946258    0.8353735981E-01 after    223 LBFGS steps, step: 0.0124722003
 Energy and RMS force=   -13292.6608720772    0.1008339619     after    224 LBFGS steps, step: 0.0317129335
 Energy and RMS force=   -13292.7013564569    0.1274204190     after    225 LBFGS steps, step: 0.0590244986
 Energy and RMS force=   -13292.7247548572    0.2458003306     after    226 LBFGS steps, step: 0.0639799404
 Energy and RMS force=   -13292.7386619490    0.8032228635E-01 after    227 LBFGS steps, step: 0.0072143508
 Energy and RMS force=   -13292.7485627955    0.9511766345E-01 after    228 LBFGS steps, step: 0.0190485622
 Energy and RMS force=   -13292.7554433412    0.8843866788E-01 after    229 LBFGS steps, step: 0.0070709391
 Energy and RMS force=   -13292.7874559045    0.3024072512     after    230 LBFGS steps, step: 0.0556204283
 Energy and RMS force=   -13292.8076030777    0.1645116036     after    231 LBFGS steps, step: 0.0264241690
 Energy and RMS force=   -13292.8202447312    0.8858029149E-01 after    232 LBFGS steps, step: 0.0267594594
 Energy and RMS force=   -13292.8321830671    0.1433114566     after    233 LBFGS steps, step: 0.0129429465
 Energy and RMS force=   -13292.8469413740    0.1689849149     after    234 LBFGS steps, step: 0.0127251485
 Energy and RMS force=   -13292.8819638139    0.2078338160     after    235 LBFGS steps, step: 0.0379839655
 Energy and RMS force=   -13292.8842728875    0.3907879379     after    236 LBFGS steps, step: 0.0731239656
 Energy and RMS force=   -13292.9210446608    0.9623803555E-01 after    237 LBFGS steps, step: 0.0127436197
 Energy and RMS force=   -13292.9312642189    0.7762095070E-01 after    238 LBFGS steps, step: 0.0162680695
 Energy and RMS force=   -13292.9436809183    0.1209313539     after    239 LBFGS steps, step: 0.0287308423
 Energy and RMS force=   -13292.9636216652    0.1764285792     after    240 LBFGS steps, step: 0.0490678800
 Energy and RMS force=   -13292.9972225977    0.1302791790     after    241 LBFGS steps, step: 0.0647473325
 Energy and RMS force=   -13293.0260095185    0.2936329767     after    242 LBFGS steps, step: 0.0830672990
 Energy and RMS force=   -13293.0516367018    0.1934064843     after    243 LBFGS steps, step: 0.0334832790
 Energy and RMS force=   -13293.0698509495    0.2051639066     after    244 LBFGS steps, step: 0.0456236875
 Energy and RMS force=   -13293.0808160087    0.9870234283E-01 after    245 LBFGS steps, step: 0.0254873937
 Energy and RMS force=   -13293.0901451888    0.7236304126E-01 after    246 LBFGS steps, step: 0.0093394709
 Energy and RMS force=   -13293.1009569510    0.7187771378E-01 after    247 LBFGS steps, step: 0.0089298798
 Energy and RMS force=   -13293.1356533225    0.1278495936     after    248 LBFGS steps, step: 0.0445578976
 Energy and RMS force=   -13293.1560238404    0.1284645651     after    249 LBFGS steps, step: 0.0436064389
 Energy and RMS force=   -13293.1673847345    0.8471326567E-01 after    250 LBFGS steps, step: 0.0159408193
 Energy and RMS force=   -13293.1816416777    0.7017131143E-01 after    251 LBFGS steps, step: 0.0200411788
 Energy and RMS force=   -13293.1959119204    0.7871260809E-01 after    252 LBFGS steps, step: 0.0198891192
 Energy and RMS force=   -13293.2168204515    0.1289241492     after    253 LBFGS steps, step: 0.0355944340
 Energy and RMS force=   -13293.2381183286    0.1453387753     after    254 LBFGS steps, step: 0.0377505197
 Energy and RMS force=   -13293.2519707320    0.8292743804E-01 after    255 LBFGS steps, step: 0.0080479935
 Energy and RMS force=   -13293.2635085717    0.1385497259     after    256 LBFGS steps, step: 0.0220485175
 Energy and RMS force=   -13293.2722080332    0.9213406407E-01 after    257 LBFGS steps, step: 0.0094035633
 Energy and RMS force=   -13293.2865235350    0.8027216543E-01 after    258 LBFGS steps, step: 0.0431796554
 Energy and RMS force=   -13293.2978525027    0.1557448231     after    259 LBFGS steps, step: 0.0248733883
 Energy and RMS force=   -13293.3052233281    0.8930163349E-01 after    260 LBFGS steps, step: 0.0188101444
 Energy and RMS force=   -13293.3142216444    0.8422042809E-01 after    261 LBFGS steps, step: 0.0123488222
 Energy and RMS force=   -13293.3222431487    0.1198706565     after    262 LBFGS steps, step: 0.0132999219
 Energy and RMS force=   -13293.3337411668    0.1017270756     after    263 LBFGS steps, step: 0.0147529404
 Energy and RMS force=   -13293.3554661008    0.1285175335     after    264 LBFGS steps, step: 0.0343071667
 energy increased from    -13293.3554661008 to    -13293.3536053827 decreasing step to         0.0049430511
 Energy and RMS force=   -13293.3596635837    0.1123439496     after    265 LBFGS steps, step: 0.0049430511
 Energy and RMS force=   -13293.3792061545    0.5872498222E-01 after    266 LBFGS steps, step: 0.0293988406
 Energy and RMS force=   -13293.3866498113    0.7563931190E-01 after    267 LBFGS steps, step: 0.0148904190
 Energy and RMS force=   -13293.3968461102    0.6019486474E-01 after    268 LBFGS steps, step: 0.0120055247
 Energy and RMS force=   -13293.4059831359    0.1893601304     after    269 LBFGS steps, step: 0.0240859389
 Energy and RMS force=   -13293.4123556110    0.8790496012E-01 after    270 LBFGS steps, step: 0.0046501023
 Energy and RMS force=   -13293.4196667948    0.1451873763     after    271 LBFGS steps, step: 0.0183868785
 Energy and RMS force=   -13293.4215615369    0.8934491988E-01 after    272 LBFGS steps, step: 0.0062409070
 Energy and RMS force=   -13293.4250888522    0.6191509418E-01 after    273 LBFGS steps, step: 0.0090545610
 Energy and RMS force=   -13293.4283753531    0.1308909623     after    274 LBFGS steps, step: 0.0107997919
 Energy and RMS force=   -13293.4307607390    0.1183057260     after    275 LBFGS steps, step: 0.0074265335
 Energy and RMS force=   -13293.4375002194    0.6413975616E-01 after    276 LBFGS steps, step: 0.0110027363
 Energy and RMS force=   -13293.4447005485    0.5267977008E-01 after    277 LBFGS steps, step: 0.0162834406
 Energy and RMS force=   -13293.4477666741    0.6590501251E-01 after    278 LBFGS steps, step: 0.0054255121
 Energy and RMS force=   -13293.4540107560    0.5672190419E-01 after    279 LBFGS steps, step: 0.0131209709
 Energy and RMS force=   -13293.4621530282    0.1022374864     after    280 LBFGS steps, step: 0.0186287008
 Energy and RMS force=   -13293.4692470826    0.4671984854E-01 after    281 LBFGS steps, step: 0.0203245752
 Energy and RMS force=   -13293.4731905197    0.3866453707E-01 after    282 LBFGS steps, step: 0.0074902374
 Energy and RMS force=   -13293.4772715092    0.4548702059E-01 after    283 LBFGS steps, step: 0.0074693723
 Energy and RMS force=   -13293.4836350053    0.1040754635     after    284 LBFGS steps, step: 0.0130247985
 Energy and RMS force=   -13293.4890539374    0.6926783464E-01 after    285 LBFGS steps, step: 0.0136879323
 Energy and RMS force=   -13293.4928940584    0.5644008174E-01 after    286 LBFGS steps, step: 0.0096048255
 Energy and RMS force=   -13293.4974727074    0.5617817506E-01 after    287 LBFGS steps, step: 0.0120112445
 Energy and RMS force=   -13293.5002682288    0.6833147642E-01 after    288 LBFGS steps, step: 0.0063241397
 Energy and RMS force=   -13293.5044478925    0.5976992513E-01 after    289 LBFGS steps, step: 0.0078614813
 Energy and RMS force=   -13293.5087136899    0.1005862008     after    290 LBFGS steps, step: 0.0167149117
 Energy and RMS force=   -13293.5111895669    0.9990038427E-01 after    291 LBFGS steps, step: 0.0049973587
 Energy and RMS force=   -13293.5143811214    0.3670136598E-01 after    292 LBFGS steps, step: 0.0103201972
 Energy and RMS force=   -13293.5161649921    0.3859352860E-01 after    293 LBFGS steps, step: 0.0061354115
 Energy and RMS force=   -13293.5189441599    0.3763502641E-01 after    294 LBFGS steps, step: 0.0098735026
 Energy and RMS force=   -13293.5232759361    0.9133406956E-01 after    295 LBFGS steps, step: 0.0155403889
 Energy and RMS force=   -13293.5259164883    0.5432228210E-01 after    296 LBFGS steps, step: 0.0040857466
 Energy and RMS force=   -13293.5278907864    0.3400139680E-01 after    297 LBFGS steps, step: 0.0045671076
 Energy and RMS force=   -13293.5290714696    0.4662546416E-01 after    298 LBFGS steps, step: 0.0028974577
 Energy and RMS force=   -13293.5309954076    0.6090340772E-01 after    299 LBFGS steps, step: 0.0061110826
 Energy and RMS force=   -13293.5340922595    0.3579228272E-01 after    300 LBFGS steps, step: 0.0109494191
 Energy and RMS force=   -13293.5366177069    0.3968177244E-01 after    301 LBFGS steps, step: 0.0105750179
 Energy and RMS force=   -13293.5400192526    0.1282998894     after    302 LBFGS steps, step: 0.0116859941
 Energy and RMS force=   -13293.5423343634    0.1406656871     after    303 LBFGS steps, step: 0.0096345733
 Energy and RMS force=   -13293.5433801005    0.5466825217E-01 after    304 LBFGS steps, step: 0.0075135183
 Energy and RMS force=   -13293.5440401365    0.4365353749E-01 after    305 LBFGS steps, step: 0.0036573162
 Energy and RMS force=   -13293.5444097415    0.3792123603E-01 after    306 LBFGS steps, step: 0.0014036592
 Energy and RMS force=   -13293.5461054431    0.8078219767E-01 after    307 LBFGS steps, step: 0.0039284931
 Energy and RMS force=   -13293.5479193264    0.1525433640     after    308 LBFGS steps, step: 0.0094071314
 Energy and RMS force=   -13293.5485815158    0.7890937346E-01 after    309 LBFGS steps, step: 0.0038784999
 Energy and RMS force=   -13293.5493064808    0.7769102487E-01 after    310 LBFGS steps, step: 0.0060906759
 Energy and RMS force=   -13293.5495669810    0.1094430110     after    311 LBFGS steps, step: 0.0012031269
 Energy and RMS force=   -13293.5500222601    0.1075858174     after    312 LBFGS steps, step: 0.0016907919
 Energy and RMS force=   -13293.5515571599    0.6931714613E-01 after    313 LBFGS steps, step: 0.0048995780
 Energy and RMS force=   -13293.5532496541    0.2770849378E-01 after    314 LBFGS steps, step: 0.0068561283
 Energy and RMS force=   -13293.5538160359    0.4185165497E-01 after    315 LBFGS steps, step: 0.0018635581
 Energy and RMS force=   -13293.5545474327    0.4903387568E-01 after    316 LBFGS steps, step: 0.0024678713
 Energy and RMS force=   -13293.5559258200    0.3329059663E-01 after    317 LBFGS steps, step: 0.0044490070
 Energy and RMS force=   -13293.5577505306    0.2319428740E-01 after    318 LBFGS steps, step: 0.0080733875
 Energy and RMS force=   -13293.5590148506    0.3802100521E-01 after    319 LBFGS steps, step: 0.0056197898
 Energy and RMS force=   -13293.5603011038    0.3823124994E-01 after    320 LBFGS steps, step: 0.0061128811
 Energy and RMS force=   -13293.5626950196    0.4510467666E-01 after    321 LBFGS steps, step: 0.0091415448
 Energy and RMS force=   -13293.5637607908    0.7648325281E-01 after    322 LBFGS steps, step: 0.0170237149
 Energy and RMS force=   -13293.5659998146    0.2544714604E-01 after    323 LBFGS steps, step: 0.0028142693
 Energy and RMS force=   -13293.5666960176    0.2185406135E-01 after    324 LBFGS steps, step: 0.0013049169
 Energy and RMS force=   -13293.5682283488    0.2555069287E-01 after    325 LBFGS steps, step: 0.0049625867
 Energy and RMS force=   -13293.5705139798    0.2505018920E-01 after    326 LBFGS steps, step: 0.0088046813
 Energy and RMS force=   -13293.5729153019    0.3422687826E-01 after    327 LBFGS steps, step: 0.0174638928
 Energy and RMS force=   -13293.5744094449    0.3406755085E-01 after    328 LBFGS steps, step: 0.0137986371
 Energy and RMS force=   -13293.5757250093    0.2655068809E-01 after    329 LBFGS steps, step: 0.0020514744
 Energy and RMS force=   -13293.5770192995    0.2628932267E-01 after    330 LBFGS steps, step: 0.0044958407
 Energy and RMS force=   -13293.5783248288    0.2347722950E-01 after    331 LBFGS steps, step: 0.0044645606
 Energy and RMS force=   -13293.5808724904    0.2347633037E-01 after    332 LBFGS steps, step: 0.0149978809
 Energy and RMS force=   -13293.5814041632    0.6213299051E-01 after    333 LBFGS steps, step: 0.0162791710
 Energy and RMS force=   -13293.5834428540    0.2461940400E-01 after    334 LBFGS steps, step: 0.0014044902
 Energy and RMS force=   -13293.5846075944    0.1838148439E-01 after    335 LBFGS steps, step: 0.0040635664
 Energy and RMS force=   -13293.5860596885    0.2615042326E-01 after    336 LBFGS steps, step: 0.0081584641
 Energy and RMS force=   -13293.5876836733    0.2881111727E-01 after    337 LBFGS steps, step: 0.0116100537
 Energy and RMS force=   -13293.5901712645    0.6961178230E-01 after    338 LBFGS steps, step: 0.0170862622
 Energy and RMS force=   -13293.5917941291    0.3521055979E-01 after    339 LBFGS steps, step: 0.0121949227
 Energy and RMS force=   -13293.5927492737    0.1911328396E-01 after    340 LBFGS steps, step: 0.0055471075
 Energy and RMS force=   -13293.5934050955    0.2339803763E-01 after    341 LBFGS steps, step: 0.0032124641
 Energy and RMS force=   -13293.5944237802    0.3124855724E-01 after    342 LBFGS steps, step: 0.0042335524
 Energy and RMS force=   -13293.5959062374    0.2973344909E-01 after    343 LBFGS steps, step: 0.0093758392
 Energy and RMS force=   -13293.5977103983    0.4707527117E-01 after    344 LBFGS steps, step: 0.0167177274
 Energy and RMS force=   -13293.5993283309    0.6461058733E-01 after    345 LBFGS steps, step: 0.0135799311
 Energy and RMS force=   -13293.6000728963    0.2085646249E-01 after    346 LBFGS steps, step: 0.0017742158
 Energy and RMS force=   -13293.6005304783    0.2176496977E-01 after    347 LBFGS steps, step: 0.0029656445
 Energy and RMS force=   -13293.6008099580    0.2314460967E-01 after    348 LBFGS steps, step: 0.0016939355
 Energy and RMS force=   -13293.6024555441    0.4388946601E-01 after    349 LBFGS steps, step: 0.0088020085
 Energy and RMS force=   -13293.6035176776    0.1534741385E-01 after    350 LBFGS steps, step: 0.0106853794
 Energy and RMS force=   -13293.6039153735    0.1906087178E-01 after    351 LBFGS steps, step: 0.0050330392
 Energy and RMS force=   -13293.6046467389    0.2237359527E-01 after    352 LBFGS steps, step: 0.0058613843
 Energy and RMS force=   -13293.6058959282    0.2668051649E-01 after    353 LBFGS steps, step: 0.0115752908
 Energy and RMS force=   -13293.6066074468    0.1611902041E-01 after    354 LBFGS steps, step: 0.0022949541
 Energy and RMS force=   -13293.6072572862    0.1652392047E-01 after    355 LBFGS steps, step: 0.0024190224
 Energy and RMS force=   -13293.6084354203    0.2186120623E-01 after    356 LBFGS steps, step: 0.0063504073
 Energy and RMS force=   -13293.6097443379    0.3345052869E-01 after    357 LBFGS steps, step: 0.0116167964
 Energy and RMS force=   -13293.6102765740    0.3398388316E-01 after    358 LBFGS steps, step: 0.0101240878
 Energy and RMS force=   -13293.6109750065    0.1717379276E-01 after    359 LBFGS steps, step: 0.0019189826
 Energy and RMS force=   -13293.6117968928    0.1942844171E-01 after    360 LBFGS steps, step: 0.0041934925
 Energy and RMS force=   -13293.6124463437    0.2686228142E-01 after    361 LBFGS steps, step: 0.0047606090
 Energy and RMS force=   -13293.6134209875    0.3216908850E-01 after    362 LBFGS steps, step: 0.0080289600
 Energy and RMS force=   -13293.6145287841    0.2038918075E-01 after    363 LBFGS steps, step: 0.0097529194
 Energy and RMS force=   -13293.6153575385    0.1375651088E-01 after    364 LBFGS steps, step: 0.0090277645
 Energy and RMS force=   -13293.6159464346    0.1752806374E-01 after    365 LBFGS steps, step: 0.0045581065
 Energy and RMS force=   -13293.6165772088    0.2441966429E-01 after    366 LBFGS steps, step: 0.0040914411
 Energy and RMS force=   -13293.6171409227    0.1461708182E-01 after    367 LBFGS steps, step: 0.0045352322
 Energy and RMS force=   -13293.6176666728    0.1350536125E-01 after    368 LBFGS steps, step: 0.0049788070
 Energy and RMS force=   -13293.6182890430    0.2077957152E-01 after    369 LBFGS steps, step: 0.0065896336
 Energy and RMS force=   -13293.6189747913    0.2093293110E-01 after    370 LBFGS steps, step: 0.0083827252
 Energy and RMS force=   -13293.6197185760    0.2406080921E-01 after    371 LBFGS steps, step: 0.0088314891
 Energy and RMS force=   -13293.6205721146    0.1441008400E-01 after    372 LBFGS steps, step: 0.0077982460
 Energy and RMS force=   -13293.6213613808    0.1807903630E-01 after    373 LBFGS steps, step: 0.0061633861
 Energy and RMS force=   -13293.6220443910    0.2726783945E-01 after    374 LBFGS steps, step: 0.0055935321
 Energy and RMS force=   -13293.6227241093    0.1654675100E-01 after    375 LBFGS steps, step: 0.0055300949
 Energy and RMS force=   -13293.6233943046    0.1934942837E-01 after    376 LBFGS steps, step: 0.0068406650
 Energy and RMS force=   -13293.6239250911    0.2562795205E-01 after    377 LBFGS steps, step: 0.0055487354
 Energy and RMS force=   -13293.6247212799    0.2066926883E-01 after    378 LBFGS steps, step: 0.0093107607
 Energy and RMS force=   -13293.6254427680    0.2863310954E-01 after    379 LBFGS steps, step: 0.0081813527
 Energy and RMS force=   -13293.6261387715    0.1432909608E-01 after    380 LBFGS steps, step: 0.0065711470
 Energy and RMS force=   -13293.6266492960    0.2013681962E-01 after    381 LBFGS steps, step: 0.0035210660
 Energy and RMS force=   -13293.6271198619    0.2197025892E-01 after    382 LBFGS steps, step: 0.0030310958
 Energy and RMS force=   -13293.6281590625    0.1775664628E-01 after    383 LBFGS steps, step: 0.0092086819
 Energy and RMS force=   -13293.6289599309    0.1284143509E-01 after    384 LBFGS steps, step: 0.0106164338
 Energy and RMS force=   -13293.6294838350    0.1665652405E-01 after    385 LBFGS steps, step: 0.0061482858
 Energy and RMS force=   -13293.6300610167    0.1753507693E-01 after    386 LBFGS steps, step: 0.0059565065
 Energy and RMS force=   -13293.6306540100    0.1717901759E-01 after    387 LBFGS steps, step: 0.0063712717
 Energy and RMS force=   -13293.6311774965    0.1613692485E-01 after    388 LBFGS steps, step: 0.0034029295
 Energy and RMS force=   -13293.6319024001    0.1922455622E-01 after    389 LBFGS steps, step: 0.0064651884
 Energy and RMS force=   -13293.6324383874    0.3439200481E-01 after    390 LBFGS steps, step: 0.0091609827
 Energy and RMS force=   -13293.6330311722    0.1709324006E-01 after    391 LBFGS steps, step: 0.0047570222
 Energy and RMS force=   -13293.6335090169    0.1197107990E-01 after    392 LBFGS steps, step: 0.0050824587
 Energy and RMS force=   -13293.6337527938    0.1520151305E-01 after    393 LBFGS steps, step: 0.0030248399
 Energy and RMS force=   -13293.6341994735    0.1585910072E-01 after    394 LBFGS steps, step: 0.0047470164
 Energy and RMS force=   -13293.6350182722    0.3321413570E-01 after    395 LBFGS steps, step: 0.0102098953
 Energy and RMS force=   -13293.6356054486    0.1493266496E-01 after    396 LBFGS steps, step: 0.0083546453
 Energy and RMS force=   -13293.6358921662    0.9177993796E-02 after    397 LBFGS steps, step: 0.0020416917
 Energy and RMS force=   -13293.6361982691    0.1172732370E-01 after    398 LBFGS steps, step: 0.0019919080
 Energy and RMS force=   -13293.6365152095    0.1372050528E-01 after    399 LBFGS steps, step: 0.0030191945
 Energy and RMS force=   -13293.6368489221    0.2688021956E-01 after    400 LBFGS steps, step: 0.0088798670
 Energy and RMS force=   -13293.6374014151    0.1139295498E-01 after    401 LBFGS steps, step: 0.0042633266
 Energy and RMS force=   -13293.6376868682    0.8926444092E-02 after    402 LBFGS steps, step: 0.0024659613
 Energy and RMS force=   -13293.6380351116    0.1113835870E-01 after    403 LBFGS steps, step: 0.0045329584
 Energy and RMS force=   -13293.6383836946    0.1785771074E-01 after    404 LBFGS steps, step: 0.0061432209
 Energy and RMS force=   -13293.6388067879    0.9731085297E-02 after    405 LBFGS steps, step: 0.0057248452
 Energy and RMS force=   -13293.6391311117    0.8311920896E-02 after    406 LBFGS steps, step: 0.0033220883
 Energy and RMS force=   -13293.6394470710    0.1608332062E-01 after    407 LBFGS steps, step: 0.0044738048
 Energy and RMS force=   -13293.6397268165    0.1150067778E-01 after    408 LBFGS steps, step: 0.0031892042
 Energy and RMS force=   -13293.6400166370    0.8518672899E-02 after    409 LBFGS steps, step: 0.0037795778
 Energy and RMS force=   -13293.6403229167    0.1197646358E-01 after    410 LBFGS steps, step: 0.0055761047
 Energy and RMS force=   -13293.6405319338    0.1681480923E-01 after    411 LBFGS steps, step: 0.0057611302
 Energy and RMS force=   -13293.6407526168    0.1160711220E-01 after    412 LBFGS steps, step: 0.0007552327
 Energy and RMS force=   -13293.6410947218    0.8365846977E-02 after    413 LBFGS steps, step: 0.0028569252
 Energy and RMS force=   -13293.6412773369    0.8977231375E-02 after    414 LBFGS steps, step: 0.0026012920
 Energy and RMS force=   -13293.6417105607    0.1646963658E-01 after    415 LBFGS steps, step: 0.0065923224
 Energy and RMS force=   -13293.6419849470    0.8546291088E-02 after    416 LBFGS steps, step: 0.0059299412
 Energy and RMS force=   -13293.6421107037    0.7200699851E-02 after    417 LBFGS steps, step: 0.0021082173
 Energy and RMS force=   -13293.6422956210    0.8633422596E-02 after    418 LBFGS steps, step: 0.0021842005
 Energy and RMS force=   -13293.6426125517    0.1364196452E-01 after    419 LBFGS steps, step: 0.0042292336
 Energy and RMS force=   -13293.6428195396    0.7379999980E-02 after    420 LBFGS steps, step: 0.0032158612
 Energy and RMS force=   -13293.6429695945    0.7511892964E-02 after    421 LBFGS steps, step: 0.0023670651
 Energy and RMS force=   -13293.6432386963    0.1393668007E-01 after    422 LBFGS steps, step: 0.0038996159
 Energy and RMS force=   -13293.6434652928    0.9731938370E-02 after    423 LBFGS steps, step: 0.0042151557
 Energy and RMS force=   -13293.6436160735    0.1071709093E-01 after    424 LBFGS steps, step: 0.0029645706
 Energy and RMS force=   -13293.6437781220    0.8889611301E-02 after    425 LBFGS steps, step: 0.0019333917
 Energy and RMS force=   -13293.6440081517    0.7576277842E-02 after    426 LBFGS steps, step: 0.0032171898
 Energy and RMS force=   -13293.6441547280    0.1593403904E-01 after    427 LBFGS steps, step: 0.0035338522
 Energy and RMS force=   -13293.6443115981    0.8407746096E-02 after    428 LBFGS steps, step: 0.0019998316
 Energy and RMS force=   -13293.6444758616    0.7743376953E-02 after    429 LBFGS steps, step: 0.0029971341
 Energy and RMS force=   -13293.6445822371    0.9272951703E-02 after    430 LBFGS steps, step: 0.0019171407
 Energy and RMS force=   -13293.6448207052    0.7671879441E-02 after    431 LBFGS steps, step: 0.0045495225
 Energy and RMS force=   -13293.6449833216    0.2207510198E-01 after    432 LBFGS steps, step: 0.0050580001
 Energy and RMS force=   -13293.6451315190    0.8038769382E-02 after    433 LBFGS steps, step: 0.0011111617
 Energy and RMS force=   -13293.6452539380    0.9144544012E-02 after    434 LBFGS steps, step: 0.0013813117
 Energy and RMS force=   -13293.6453216606    0.9050921434E-02 after    435 LBFGS steps, step: 0.0010217701
 Energy and RMS force=   -13293.6455507105    0.1223081105E-01 after    436 LBFGS steps, step: 0.0042004266
 Energy and RMS force=   -13293.6455696763    0.2486560484E-01 after    437 LBFGS steps, step: 0.0080007903
 Energy and RMS force=   -13293.6458391117    0.6516498514E-02 after    438 LBFGS steps, step: 0.0013747720
 Energy and RMS force=   -13293.6458990371    0.5262480319E-02 after    439 LBFGS steps, step: 0.0003352332
 Energy and RMS force=   -13293.6460180128    0.5817969413E-02 after    440 LBFGS steps, step: 0.0017319777
 Energy and RMS force=   -13293.6462164611    0.6902340572E-02 after    441 LBFGS steps, step: 0.0037158772
 Energy and RMS force=   -13293.6464552070    0.1071639240E-01 after    442 LBFGS steps, step: 0.0057236035
 Energy and RMS force=   -13293.6465468517    0.1380755396E-01 after    443 LBFGS steps, step: 0.0072552701
 Energy and RMS force=   -13293.6467051417    0.4870235325E-02 after    444 LBFGS steps, step: 0.0009901271
 Energy and RMS force=   -13293.6467051417    0.4870235325E-02 after    444 LBFGS steps
Qu          1 E=   -13293.6467051417 steps=  444 RMS= 0.48702E-02 Markov E=    -13293.65135     t=     1174.3
 HBONDMATRIX> Structure matches group    1
 HBONDMATRIX> Group    1 now has population     2
 HBONDMATRIX> Setting Markov energy to previous group   1 value of     -13293.65135    
JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1      0.5803823 -13293.6467051 -13293.6513506     0     0 ACC
 HBONDMATRIX> New highest energy structure for group   1 found. E=    -13293.64671    
=== PRE-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6467051417
=== PRE-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6467051417
=== POST-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6467051417
=== POST-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6467051417
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13293.6467051411    0.4870236940E-02 after      0 LBFGS steps
 Energy and RMS force=   -13293.6467051411    0.4870236940E-02 after      0 LBFGS steps
Qu          2 E=   -13293.6467051411 steps=    0 RMS= 0.48702E-02 Markov E=    -13293.64671     t=     1192.6
 HBONDMATRIX> Structure matches group    1
 HBONDMATRIX> Group    1 now has population     3
 HBONDMATRIX> Setting Markov energy to previous group   1 value of     -13293.64671    
JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1      0.0902237 -13293.6467051 -13293.6467051     1     0 ACC
 HBONDMATRIX> New highest energy structure for group   1 found. E=    -13293.64671    
=== PRE-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6467051411
=== PRE-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6467051411
=== POST-TAKESTEP COORDS ENERGY ===
Energy =    -13293.6467051411
=== POST-TAKESTEP COORDSO ENERGY ===
Energy =    -13293.6467051411
 GROUPROTATION> Rotating group COO by     77.97721645985277     
 GROUPROTATION> Rotating group NH2 by     166.6488523406355     
 GROUPROTATION> Rotating group AMIDE by     147.7849554399403     
 GROUPROTATION> Rotating group CH2CH31 by     74.98236284145383     
 GROUPROTATION> Rotating group 2CH2CH3 by     29.75195923017743     
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=    59022.1400165555     20455.03527     after      0 LBFGS steps
 Energy and RMS force=    -1009.1455025344     2512.854903     after      1 LBFGS steps, step: 0.1000000000
 Energy and RMS force=    -3254.6000054963     1935.616528     after      2 LBFGS steps, step: 0.0140543280
 Energy and RMS force=    -7852.0760797583     856.4207484     after      3 LBFGS steps, step: 0.0485956802
 Energy and RMS force=    -9793.2177696794     472.9384882     after      4 LBFGS steps, step: 0.0422579681
 Energy and RMS force=   -11180.4204859064     236.2356763     after      5 LBFGS steps, step: 0.0580037276
 Energy and RMS force=   -11933.8762185197     122.7005691     after      6 LBFGS steps, step: 0.0626440226
 Energy and RMS force=   -12214.2454754296     551.0821877     after      7 LBFGS steps, step: 0.0721777948
 Energy and RMS force=   -12638.3549661303     62.71204206     after      8 LBFGS steps, step: 0.0847272847
 Energy and RMS force=   -12739.3050915935     74.58532863     after      9 LBFGS steps, step: 0.0593130706
 energy increased from    -12739.3050915935 to    -12074.4375850756 decreasing step to         0.0124860904
 Energy and RMS force=   -12749.0198492588     126.6902894     after     10 LBFGS steps, step: 0.0124860904
 Energy and RMS force=   -12845.6280061349     37.11660845     after     11 LBFGS steps, step: 0.0973884484
 Energy and RMS force=   -12891.5586810641     34.68100801     after     12 LBFGS steps, step: 0.0979872037
 energy increased from    -12891.5586810641 to    -12815.7386723949 decreasing step to         0.0185746167
 Energy and RMS force=   -12898.4589628362     17.13960072     after     13 LBFGS steps, step: 0.0185746167
 Energy and RMS force=   -12921.7466175959     20.01141945     after     14 LBFGS steps, step: 0.1126480093
 Energy and RMS force=   -12942.0478637261     32.88275187     after     15 LBFGS steps, step: 0.0879458678
 Energy and RMS force=   -12961.2704761928     36.72176596     after     16 LBFGS steps, step: 0.1177802458
 Energy and RMS force=   -12986.6265863378     5.997166860     after     17 LBFGS steps, step: 0.1036358962
 Energy and RMS force=   -13017.8367581090     19.44962726     after     18 LBFGS steps, step: 0.1442148863
 Energy and RMS force=   -13040.6894387282     14.61590716     after     19 LBFGS steps, step: 0.1421551725
 Energy and RMS force=   -13059.5162486183     12.94564599     after     20 LBFGS steps, step: 0.1429781710
 Energy and RMS force=   -13088.3735619322     50.14848278     after     21 LBFGS steps, step: 0.1961047915
 Energy and RMS force=   -13104.6293137503     39.52490437     after     22 LBFGS steps, step: 0.1603651563
 Energy and RMS force=   -13110.1908018711     11.35338539     after     23 LBFGS steps, step: 0.0855447183
 Energy and RMS force=   -13111.4136409116     4.296813122     after     24 LBFGS steps, step: 0.0407412494
 Energy and RMS force=   -13112.0704479787     9.078359725     after     25 LBFGS steps, step: 0.0286875635
 Energy and RMS force=   -13113.0803585306     12.84188684     after     26 LBFGS steps, step: 0.0413294330
 Energy and RMS force=   -13114.8699818646     14.16024487     after     27 LBFGS steps, step: 0.0532463085
 Energy and RMS force=   -13121.1025741003     13.30700290     after     28 LBFGS steps, step: 0.0990360870
 Energy and RMS force=   -13134.2306317457     10.36494855     after     29 LBFGS steps, step: 0.1895732073
 Energy and RMS force=   -13142.2891479610     3.290285015     after     30 LBFGS steps, step: 0.1456187269
 Energy and RMS force=   -13145.5019577545     5.090246429     after     31 LBFGS steps, step: 0.0743870038
 Energy and RMS force=   -13147.7364374735     8.150854638     after     32 LBFGS steps, step: 0.0475891472
 Energy and RMS force=   -13150.5191612287     6.844992650     after     33 LBFGS steps, step: 0.0475933577
 Energy and RMS force=   -13154.0076412416     3.142140073     after     34 LBFGS steps, step: 0.0733857945
 Energy and RMS force=   -13157.0999885811     4.423170450     after     35 LBFGS steps, step: 0.1206475908
 Energy and RMS force=   -13158.7200592684     4.044417018     after     36 LBFGS steps, step: 0.0805655494
 Energy and RMS force=   -13162.1082151315     3.521695644     after     37 LBFGS steps, step: 0.1048389318
 Energy and RMS force=   -13168.0143800326     3.722187693     after     38 LBFGS steps, step: 0.2221523113
 Energy and RMS force=   -13171.9582323982     2.391496167     after     39 LBFGS steps, step: 0.0934891841
 Energy and RMS force=   -13175.6451080379     1.849189377     after     40 LBFGS steps, step: 0.0993585870
 Energy and RMS force=   -13179.0258384724     2.007572725     after     41 LBFGS steps, step: 0.0873868049
 Energy and RMS force=   -13184.3534520576     1.493134107     after     42 LBFGS steps, step: 0.1411972229
 Energy and RMS force=   -13189.1837353029     2.114735764     after     43 LBFGS steps, step: 0.2242153842
 Energy and RMS force=   -13191.1590919850     3.492988385     after     44 LBFGS steps, step: 0.2295300813
 Energy and RMS force=   -13194.1015990669     1.866534762     after     45 LBFGS steps, step: 0.0370077034
 Energy and RMS force=   -13196.4137694870     1.189386356     after     46 LBFGS steps, step: 0.0628328036
 Energy and RMS force=   -13198.3272475588     1.696118478     after     47 LBFGS steps, step: 0.0922893412
 Energy and RMS force=   -13201.2996683338     3.196429596     after     48 LBFGS steps, step: 0.1469055192
 Energy and RMS force=   -13204.3949486272     2.403339542     after     49 LBFGS steps, step: 0.1931214357
 Energy and RMS force=   -13207.3037867608     3.478425533     after     50 LBFGS steps, step: 0.1286499757
 Energy and RMS force=   -13210.7643728625     1.998817766     after     51 LBFGS steps, step: 0.2044155153
 Energy and RMS force=   -13211.9608115459     1.531596208     after     52 LBFGS steps, step: 0.0357123237
 Energy and RMS force=   -13213.7485666282     1.544075974     after     53 LBFGS steps, step: 0.0703052646
 Energy and RMS force=   -13217.2080221932     1.859743452     after     54 LBFGS steps, step: 0.1582459269
 Energy and RMS force=   -13219.9275585068     1.671284210     after     55 LBFGS steps, step: 0.1927662742
 Energy and RMS force=   -13223.0123050084     7.499734023     after     56 LBFGS steps, step: 0.1706998241
 Energy and RMS force=   -13224.3051946571     3.311762905     after     57 LBFGS steps, step: 0.1049435093
 Energy and RMS force=   -13224.7568418672     1.519075844     after     58 LBFGS steps, step: 0.0664503858
 Energy and RMS force=   -13224.9359211573     1.316139759     after     59 LBFGS steps, step: 0.0435595128
 Energy and RMS force=   -13226.3230170849    0.9973639345     after     60 LBFGS steps, step: 0.0619317462
 Energy and RMS force=   -13228.4838293960     1.645877510     after     61 LBFGS steps, step: 0.1327603194
 Energy and RMS force=   -13230.2920385832     1.010931876     after     62 LBFGS steps, step: 0.1170686489
 Energy and RMS force=   -13232.1846750852     1.483595808     after     63 LBFGS steps, step: 0.1317910340
 Energy and RMS force=   -13233.0632509361     1.827066294     after     64 LBFGS steps, step: 0.0779046252
 Energy and RMS force=   -13233.5100376155     1.192488766     after     65 LBFGS steps, step: 0.0163172501
 Energy and RMS force=   -13234.2057266448     1.000051929     after     66 LBFGS steps, step: 0.0486640293
 Energy and RMS force=   -13234.9184074926     1.268117443     after     67 LBFGS steps, step: 0.0331941101
 Energy and RMS force=   -13236.1488179639     1.215893539     after     68 LBFGS steps, step: 0.1350014902
 Energy and RMS force=   -13237.7393616807     1.676256620     after     69 LBFGS steps, step: 0.1115845349
 Energy and RMS force=   -13239.0262322312     1.501812419     after     70 LBFGS steps, step: 0.1651442560
 Energy and RMS force=   -13239.4353225934     1.560641462     after     71 LBFGS steps, step: 0.0454674570
 Energy and RMS force=   -13240.1336373674     2.461604251     after     72 LBFGS steps, step: 0.0808211756
 Energy and RMS force=   -13240.4570589591     1.121898809     after     73 LBFGS steps, step: 0.0214114843
 Energy and RMS force=   -13241.0154779569     3.309536887     after     74 LBFGS steps, step: 0.0365553006
 Energy and RMS force=   -13241.1853227594     1.928670303     after     75 LBFGS steps, step: 0.0211577559
 Energy and RMS force=   -13241.3422917025     1.113404376     after     76 LBFGS steps, step: 0.0371090276
 Energy and RMS force=   -13241.4385746825     2.203908842     after     77 LBFGS steps, step: 0.0226661441
 Energy and RMS force=   -13241.6564239848     3.736833443     after     78 LBFGS steps, step: 0.0418483213
 Energy and RMS force=   -13241.9619945105     4.162635157     after     79 LBFGS steps, step: 0.0422988242
 Energy and RMS force=   -13242.4816132331     2.458691441     after     80 LBFGS steps, step: 0.0362859362
 Energy and RMS force=   -13242.8603247897    0.8418826152     after     81 LBFGS steps, step: 0.0312067868
 Energy and RMS force=   -13242.9700232341     1.864074371     after     82 LBFGS steps, step: 0.0177136830
 Energy and RMS force=   -13243.0958344560     2.438766036     after     83 LBFGS steps, step: 0.0198482741
 Energy and RMS force=   -13243.3096359991     2.210623616     after     84 LBFGS steps, step: 0.0202761229
 Energy and RMS force=   -13243.8982993770     1.390434662     after     85 LBFGS steps, step: 0.0586824880
 Energy and RMS force=   -13244.4643767787    0.7959296770     after     86 LBFGS steps, step: 0.0777346340
 Energy and RMS force=   -13244.8181463761     1.814844497     after     87 LBFGS steps, step: 0.0581348633
 Energy and RMS force=   -13245.0852778430     1.864732189     after     88 LBFGS steps, step: 0.0392082398
 Energy and RMS force=   -13245.8419287966     1.937831068     after     89 LBFGS steps, step: 0.0866960228
 Energy and RMS force=   -13246.5108008228     1.215402706     after     90 LBFGS steps, step: 0.0797115945
 Energy and RMS force=   -13246.7156048867     1.523186131     after     91 LBFGS steps, step: 0.0166721743
 Energy and RMS force=   -13247.0005257568     1.018059960     after     92 LBFGS steps, step: 0.0200197978
 Energy and RMS force=   -13247.3231008053    0.9612129572     after     93 LBFGS steps, step: 0.0557993876
 Energy and RMS force=   -13247.8932613170     1.230280022     after     94 LBFGS steps, step: 0.0728267430
 Energy and RMS force=   -13248.2709587715    0.8845598533     after     95 LBFGS steps, step: 0.0929585148
 Energy and RMS force=   -13248.6846292736    0.8661410243     after     96 LBFGS steps, step: 0.0593213613
 Energy and RMS force=   -13249.2606298193    0.8815633435     after     97 LBFGS steps, step: 0.0799149080
 Energy and RMS force=   -13249.7168119206    0.6440437778     after     98 LBFGS steps, step: 0.0514216092
 Energy and RMS force=   -13250.0940363593    0.6075100697     after     99 LBFGS steps, step: 0.0375793334
 Energy and RMS force=   -13250.5136266085     1.078044199     after    100 LBFGS steps, step: 0.0793535619
 Energy and RMS force=   -13251.0222331111    0.6841334289     after    101 LBFGS steps, step: 0.0803080381
 Energy and RMS force=   -13251.4196574310    0.5328859749     after    102 LBFGS steps, step: 0.0532692162
 Energy and RMS force=   -13251.9268011504    0.5033545580     after    103 LBFGS steps, step: 0.0844036561
 Energy and RMS force=   -13252.5194172115    0.5869735288     after    104 LBFGS steps, step: 0.1016846606
 energy increased from    -13252.5194172115 to    -13252.5099441813 decreasing step to         0.0211911125
 Energy and RMS force=   -13252.6594484360    0.5309178919     after    105 LBFGS steps, step: 0.0211911125
 Energy and RMS force=   -13253.4910204155    0.5569961472     after    106 LBFGS steps, step: 0.1856346119
 Energy and RMS force=   -13253.8353953751     1.379144924     after    107 LBFGS steps, step: 0.1354760778
 Energy and RMS force=   -13254.5026096667    0.6293042683     after    108 LBFGS steps, step: 0.0367209582
 Energy and RMS force=   -13254.9853465182    0.4377772012     after    109 LBFGS steps, step: 0.0517304870
 Energy and RMS force=   -13255.2919740961    0.5094242658     after    110 LBFGS steps, step: 0.0412067335
 Energy and RMS force=   -13256.1623817949    0.6816319977     after    111 LBFGS steps, step: 0.1671014204
 Energy and RMS force=   -13256.8752400277    0.8520678573     after    112 LBFGS steps, step: 0.1772207155
 Energy and RMS force=   -13257.5053240175    0.5091246765     after    113 LBFGS steps, step: 0.2084780139
 Energy and RMS force=   -13257.9211159645    0.4474518339     after    114 LBFGS steps, step: 0.0446377982
 Energy and RMS force=   -13258.4015830148    0.6826174503     after    115 LBFGS steps, step: 0.0712919325
 Energy and RMS force=   -13258.7404279712    0.9096100691     after    116 LBFGS steps, step: 0.0974575006
 Energy and RMS force=   -13259.1193308920    0.5008505446     after    117 LBFGS steps, step: 0.0339109698
 Energy and RMS force=   -13259.5388088258    0.5122733815     after    118 LBFGS steps, step: 0.1090933687
 Energy and RMS force=   -13259.7306445913    0.4094682541     after    119 LBFGS steps, step: 0.0424583743
 Energy and RMS force=   -13260.1539184479    0.4852107909     after    120 LBFGS steps, step: 0.1347615944
 Energy and RMS force=   -13260.7090712009     1.164576659     after    121 LBFGS steps, step: 0.1089195250
 Energy and RMS force=   -13261.1465399623    0.8646504096     after    122 LBFGS steps, step: 0.1275352973
 Energy and RMS force=   -13261.5090288982    0.9143650399     after    123 LBFGS steps, step: 0.0896947161
 Energy and RMS force=   -13261.8795031291    0.6022631624     after    124 LBFGS steps, step: 0.0726568201
 Energy and RMS force=   -13262.1532740992    0.9120237896     after    125 LBFGS steps, step: 0.0552191307
 Energy and RMS force=   -13262.4427651726    0.9007714217     after    126 LBFGS steps, step: 0.0593597011
 Energy and RMS force=   -13263.0259079392    0.9208398069     after    127 LBFGS steps, step: 0.1851436781
 Energy and RMS force=   -13263.4024875500    0.7508993496     after    128 LBFGS steps, step: 0.1105458475
 Energy and RMS force=   -13263.6561168987    0.5758208871     after    129 LBFGS steps, step: 0.0178805444
 Energy and RMS force=   -13263.8398773590    0.6632915998     after    130 LBFGS steps, step: 0.0306253968
 Energy and RMS force=   -13263.9970507824    0.7370605936     after    131 LBFGS steps, step: 0.0250218652
 Energy and RMS force=   -13264.3879387283    0.5770728986     after    132 LBFGS steps, step: 0.0960348532
 Energy and RMS force=   -13264.6326468651    0.4609646009     after    133 LBFGS steps, step: 0.0704208357
 Energy and RMS force=   -13264.9070379502    0.7592595444     after    134 LBFGS steps, step: 0.0697120574
 Energy and RMS force=   -13265.1714766568    0.3375680623     after    135 LBFGS steps, step: 0.0804637062
 Energy and RMS force=   -13265.2916959423    0.3167513023     after    136 LBFGS steps, step: 0.0297160894
 Energy and RMS force=   -13265.5491977175    0.6299958703     after    137 LBFGS steps, step: 0.0664124574
 Energy and RMS force=   -13265.7634095502    0.6160492720     after    138 LBFGS steps, step: 0.0654518642
 Energy and RMS force=   -13266.0980652038    0.9376371991     after    139 LBFGS steps, step: 0.1007228237
 Energy and RMS force=   -13266.4378407839    0.6040586989     after    140 LBFGS steps, step: 0.1155794453
 Energy and RMS force=   -13266.6384446182    0.3133562776     after    141 LBFGS steps, step: 0.0730347028
 Energy and RMS force=   -13266.8464266135    0.6064355859     after    142 LBFGS steps, step: 0.0573848871
 Energy and RMS force=   -13266.9935826266    0.7344149992     after    143 LBFGS steps, step: 0.0644934279
 Energy and RMS force=   -13267.2596613557    0.8585370554     after    144 LBFGS steps, step: 0.0688660491
 Energy and RMS force=   -13267.5149686456    0.6540953029     after    145 LBFGS steps, step: 0.1533401316
 Energy and RMS force=   -13267.6922238001    0.3402205673     after    146 LBFGS steps, step: 0.0142148819
 Energy and RMS force=   -13267.8306602919    0.3709018473     after    147 LBFGS steps, step: 0.0195557139
 Energy and RMS force=   -13268.0059407825    0.4832363790     after    148 LBFGS steps, step: 0.0506796002
 Energy and RMS force=   -13268.3009114099    0.5697145781     after    149 LBFGS steps, step: 0.0957909840
 Energy and RMS force=   -13268.6605266670    0.5341808061     after    150 LBFGS steps, step: 0.1989327153
 Energy and RMS force=   -13268.7038237475    0.7888158133     after    151 LBFGS steps, step: 0.1553276523
 Energy and RMS force=   -13268.9875853126    0.2133100072     after    152 LBFGS steps, step: 0.0492609680
 Energy and RMS force=   -13269.0523160704    0.1823993196     after    153 LBFGS steps, step: 0.0354092745
 Energy and RMS force=   -13269.2070103401    0.5646226819     after    154 LBFGS steps, step: 0.0369285077
 Energy and RMS force=   -13269.3489964476    0.4236818301     after    155 LBFGS steps, step: 0.0724024298
 Energy and RMS force=   -13269.5166335217    0.4109852838     after    156 LBFGS steps, step: 0.0655985897
 Energy and RMS force=   -13269.6185691264    0.4917355188     after    157 LBFGS steps, step: 0.1165981525
 Energy and RMS force=   -13269.7010430092    0.3162091473     after    158 LBFGS steps, step: 0.0352889279
 Energy and RMS force=   -13269.8167705838    0.2541988565     after    159 LBFGS steps, step: 0.0193152660
 Energy and RMS force=   -13269.9719960119    0.3135046873     after    160 LBFGS steps, step: 0.0442650269
 Energy and RMS force=   -13270.0618046189    0.6740503162     after    161 LBFGS steps, step: 0.1313528620
 Energy and RMS force=   -13270.2551386599    0.2502197330     after    162 LBFGS steps, step: 0.0454809715
 Energy and RMS force=   -13270.3328627357    0.1984603055     after    163 LBFGS steps, step: 0.0249813156
 Energy and RMS force=   -13270.4334976911    0.3155265338     after    164 LBFGS steps, step: 0.0648076946
 Energy and RMS force=   -13270.5628418561    0.3064268759     after    165 LBFGS steps, step: 0.0624616633
 Energy and RMS force=   -13270.7629376358    0.7817939485     after    166 LBFGS steps, step: 0.1110488075
 Energy and RMS force=   -13270.9477380444    0.5303079036     after    167 LBFGS steps, step: 0.0845967235
 Energy and RMS force=   -13271.0628025029    0.2847999916     after    168 LBFGS steps, step: 0.0589267987
 Energy and RMS force=   -13271.2029174950    0.3596196256     after    169 LBFGS steps, step: 0.0472746964
 Energy and RMS force=   -13271.2911980142    0.4606818405     after    170 LBFGS steps, step: 0.0462960140
 Energy and RMS force=   -13271.4459615454    0.3739035173     after    171 LBFGS steps, step: 0.0532827300
 Energy and RMS force=   -13271.6278935031    0.6012069934     after    172 LBFGS steps, step: 0.1154133192
 Energy and RMS force=   -13271.8006206425    0.2359279355     after    173 LBFGS steps, step: 0.0816103253
 Energy and RMS force=   -13271.9015859347    0.3109322611     after    174 LBFGS steps, step: 0.0280455269
 Energy and RMS force=   -13272.0115720127    0.4034557812     after    175 LBFGS steps, step: 0.0567101416
 Energy and RMS force=   -13272.1903312944    0.3287488892     after    176 LBFGS steps, step: 0.0583601485
 Energy and RMS force=   -13272.4887663031    0.2568934270     after    177 LBFGS steps, step: 0.2046038392
 Energy and RMS force=   -13272.6013482565    0.5851645131     after    178 LBFGS steps, step: 0.0891539130
 Energy and RMS force=   -13272.7433260240    0.3005708000     after    179 LBFGS steps, step: 0.0207058306
 Energy and RMS force=   -13272.8474246081    0.1777104232     after    180 LBFGS steps, step: 0.0453320302
 Energy and RMS force=   -13272.9506399976    0.2529856692     after    181 LBFGS steps, step: 0.0320524657
 Energy and RMS force=   -13273.0821964083    0.3445741733     after    182 LBFGS steps, step: 0.0966026771
 Energy and RMS force=   -13273.2570171192    0.5107320108     after    183 LBFGS steps, step: 0.0869242500
 Energy and RMS force=   -13273.4219569194    0.4794915964     after    184 LBFGS steps, step: 0.1259185305
 Energy and RMS force=   -13273.5429192832    0.2244990996     after    185 LBFGS steps, step: 0.0764609585
 Energy and RMS force=   -13273.6141490475    0.3021009017     after    186 LBFGS steps, step: 0.0595148746
 Energy and RMS force=   -13273.7028248314    0.3395971730     after    187 LBFGS steps, step: 0.0313303284
 Energy and RMS force=   -13273.8712041364    0.5792037390     after    188 LBFGS steps, step: 0.0640413910
 Energy and RMS force=   -13274.0096977348    0.2931872475     after    189 LBFGS steps, step: 0.0884186942
 Energy and RMS force=   -13274.0961246097    0.2055461427     after    190 LBFGS steps, step: 0.0563497662
 Energy and RMS force=   -13274.1861511812    0.3520438822     after    191 LBFGS steps, step: 0.0615527599
 Energy and RMS force=   -13274.2683987205    0.4589556665     after    192 LBFGS steps, step: 0.0550699784
 Energy and RMS force=   -13274.3959217040    0.4217894300     after    193 LBFGS steps, step: 0.0730310711
 Energy and RMS force=   -13274.6169591507    0.6482846929     after    194 LBFGS steps, step: 0.1252936482
 Energy and RMS force=   -13274.7803419902    0.2598824060     after    195 LBFGS steps, step: 0.0883011631
 Energy and RMS force=   -13274.8486255374    0.2112872381     after    196 LBFGS steps, step: 0.0349746009
 Energy and RMS force=   -13274.9382946652    0.4797396355     after    197 LBFGS steps, step: 0.0268034968
 Energy and RMS force=   -13275.0500498116    0.6496254312     after    198 LBFGS steps, step: 0.0705709616
 Energy and RMS force=   -13275.1615101158    0.5661817394     after    199 LBFGS steps, step: 0.0509197990
 Energy and RMS force=   -13275.2825275730    0.3118480663     after    200 LBFGS steps, step: 0.1056056007
 Energy and RMS force=   -13275.3653487625    0.2005428661     after    201 LBFGS steps, step: 0.0566035996
 Energy and RMS force=   -13275.4361663784    0.3295079364     after    202 LBFGS steps, step: 0.0499393323
 Energy and RMS force=   -13275.5087138928    0.4567416606     after    203 LBFGS steps, step: 0.0514616375
 Energy and RMS force=   -13275.6124514564    0.4835663207     after    204 LBFGS steps, step: 0.0629351517
 Energy and RMS force=   -13275.7766721548    0.6319781299     after    205 LBFGS steps, step: 0.1152522389
 Energy and RMS force=   -13275.8622282778    0.8534350145     after    206 LBFGS steps, step: 0.0977321230
 Energy and RMS force=   -13275.9867896656    0.2562977549     after    207 LBFGS steps, step: 0.1012852225
 Energy and RMS force=   -13276.0288050564    0.4026857755     after    208 LBFGS steps, step: 0.0440839350
 Energy and RMS force=   -13276.0748542427    0.3511005392     after    209 LBFGS steps, step: 0.0124183399
 Energy and RMS force=   -13276.1718856340    0.4184069873     after    210 LBFGS steps, step: 0.0516351112
 Energy and RMS force=   -13276.2845669295    0.4393713122     after    211 LBFGS steps, step: 0.0834625375
 Energy and RMS force=   -13276.3379755977    0.3095012809     after    212 LBFGS steps, step: 0.0600862281
 Energy and RMS force=   -13276.3828767682    0.2919729446     after    213 LBFGS steps, step: 0.0400212486
 Energy and RMS force=   -13276.4379091324    0.1740229772     after    214 LBFGS steps, step: 0.0365024973
 Energy and RMS force=   -13276.4927321533    0.1834758039     after    215 LBFGS steps, step: 0.0274818556
 Energy and RMS force=   -13276.5579888507    0.2327900166     after    216 LBFGS steps, step: 0.0342384318
 Energy and RMS force=   -13276.6299429604    0.1642328567     after    217 LBFGS steps, step: 0.0437591768
 Energy and RMS force=   -13276.6887491503    0.2067007952     after    218 LBFGS steps, step: 0.0389883058
 Energy and RMS force=   -13276.7505104837    0.1549240809     after    219 LBFGS steps, step: 0.0413505111
 Energy and RMS force=   -13276.8090506366    0.1684394155     after    220 LBFGS steps, step: 0.0417862486
 Energy and RMS force=   -13276.8740450979    0.2121771914     after    221 LBFGS steps, step: 0.0452768044
 Energy and RMS force=   -13276.9436359903    0.2450348852     after    222 LBFGS steps, step: 0.0792489965
 Energy and RMS force=   -13276.9918595307    0.1536713788     after    223 LBFGS steps, step: 0.0176465801
 Energy and RMS force=   -13277.0319538330    0.1356881278     after    224 LBFGS steps, step: 0.0193908671
 Energy and RMS force=   -13277.0737811995    0.1738599236     after    225 LBFGS steps, step: 0.0305906641
 Energy and RMS force=   -13277.1346536316    0.3034772180     after    226 LBFGS steps, step: 0.0688691220
 Energy and RMS force=   -13277.1676446720    0.2873185255     after    227 LBFGS steps, step: 0.0287427141
 Energy and RMS force=   -13277.1747726796    0.3664451813     after    228 LBFGS steps, step: 0.0713900517
 Energy and RMS force=   -13277.2260013615    0.1672809087     after    229 LBFGS steps, step: 0.0189358458
 Energy and RMS force=   -13277.2550343379    0.1019188585     after    230 LBFGS steps, step: 0.0090192929
 Energy and RMS force=   -13277.2969878170    0.1378529975     after    231 LBFGS steps, step: 0.0321182463
 Energy and RMS force=   -13277.3333203432    0.1719761634     after    232 LBFGS steps, step: 0.0404714195
 Energy and RMS force=   -13277.3986549798    0.1704907684     after    233 LBFGS steps, step: 0.0611507251
 Energy and RMS force=   -13277.4541857224    0.3474643473     after    234 LBFGS steps, step: 0.0950055710
 Energy and RMS force=   -13277.5180825944    0.1099183417     after    235 LBFGS steps, step: 0.0285748814
 Energy and RMS force=   -13277.5469437275    0.1266149891     after    236 LBFGS steps, step: 0.0089285322
 Energy and RMS force=   -13277.5784673827    0.1786150645     after    237 LBFGS steps, step: 0.0173181177
 Energy and RMS force=   -13277.6189873895    0.1614782731     after    238 LBFGS steps, step: 0.0299571828
 Energy and RMS force=   -13277.6795457183    0.2844665330     after    239 LBFGS steps, step: 0.0821552220
 Energy and RMS force=   -13277.7295828760    0.1349400162     after    240 LBFGS steps, step: 0.0504747784
 Energy and RMS force=   -13277.7555919979    0.1047582965     after    241 LBFGS steps, step: 0.0095010896
 Energy and RMS force=   -13277.7832064886    0.9374451459E-01 after    242 LBFGS steps, step: 0.0177566612
 Energy and RMS force=   -13277.8181925831    0.2698210785     after    243 LBFGS steps, step: 0.0345691353
 Energy and RMS force=   -13277.8563752126    0.2185492722     after    244 LBFGS steps, step: 0.0358225969
 Energy and RMS force=   -13277.9150016514    0.1964527579     after    245 LBFGS steps, step: 0.0652771849
 Energy and RMS force=   -13277.9452203365    0.3486096647     after    246 LBFGS steps, step: 0.0473414611
 Energy and RMS force=   -13277.9605229097    0.2588203414     after    247 LBFGS steps, step: 0.0088493447
 Energy and RMS force=   -13277.9844284686    0.1473616250     after    248 LBFGS steps, step: 0.0502371776
 Energy and RMS force=   -13277.9993917786    0.1196042437     after    249 LBFGS steps, step: 0.0284211660
 Energy and RMS force=   -13278.0270128537    0.9158980776E-01 after    250 LBFGS steps, step: 0.0252986919
 Energy and RMS force=   -13278.0794313222    0.1075539318     after    251 LBFGS steps, step: 0.0687827840
 Energy and RMS force=   -13278.1008102255    0.2672292821     after    252 LBFGS steps, step: 0.0363147839
 Energy and RMS force=   -13278.1205008887    0.1601764712     after    253 LBFGS steps, step: 0.0095202018
 Energy and RMS force=   -13278.1470859390    0.9140412815E-01 after    254 LBFGS steps, step: 0.0247221478
 Energy and RMS force=   -13278.1607170094    0.8812538379E-01 after    255 LBFGS steps, step: 0.0146127429
 Energy and RMS force=   -13278.2012534430    0.2650423669     after    256 LBFGS steps, step: 0.0580270449
 Energy and RMS force=   -13278.2204818085    0.1779328423     after    257 LBFGS steps, step: 0.0204393041
 Energy and RMS force=   -13278.2397468786    0.1502852016     after    258 LBFGS steps, step: 0.0240856087
 Energy and RMS force=   -13278.2629376154    0.1028073553     after    259 LBFGS steps, step: 0.0251968442
 Energy and RMS force=   -13278.2928984616    0.1338881638     after    260 LBFGS steps, step: 0.0414203786
 Energy and RMS force=   -13278.3168482786    0.1584931896     after    261 LBFGS steps, step: 0.0237877749
 Energy and RMS force=   -13278.3548377830    0.1096831931     after    262 LBFGS steps, step: 0.0534529591
 Energy and RMS force=   -13278.3772550566    0.1708068303     after    263 LBFGS steps, step: 0.0293642624
 Energy and RMS force=   -13278.3984101163    0.9765341863E-01 after    264 LBFGS steps, step: 0.0225416051
 Energy and RMS force=   -13278.4220902900    0.1056867953     after    265 LBFGS steps, step: 0.0253784775
 Energy and RMS force=   -13278.4411835847    0.1187637292     after    266 LBFGS steps, step: 0.0223737998
 Energy and RMS force=   -13278.4727792956    0.1039082671     after    267 LBFGS steps, step: 0.0455451255
 energy increased from    -13278.4727792956 to    -13278.4679352265 decreasing step to         0.0060302407
 Energy and RMS force=   -13278.4786043443    0.8989835028E-01 after    268 LBFGS steps, step: 0.0060302407
 Energy and RMS force=   -13278.5079450338    0.8048391960E-01 after    269 LBFGS steps, step: 0.0495200127
 Energy and RMS force=   -13278.5272056367    0.9130612508E-01 after    270 LBFGS steps, step: 0.0248366294
 Energy and RMS force=   -13278.5604862734    0.1368059436     after    271 LBFGS steps, step: 0.0659630462
 Energy and RMS force=   -13278.5777168198    0.1509847668     after    272 LBFGS steps, step: 0.0293806463
 Energy and RMS force=   -13278.5945066754    0.9037873056E-01 after    273 LBFGS steps, step: 0.0140178904
 Energy and RMS force=   -13278.6127553283    0.9469396478E-01 after    274 LBFGS steps, step: 0.0303708135
 Energy and RMS force=   -13278.6283036938    0.1106333290     after    275 LBFGS steps, step: 0.0337504535
 Energy and RMS force=   -13278.6568350056    0.1264249418     after    276 LBFGS steps, step: 0.0546163146
 Energy and RMS force=   -13278.6868011575    0.1104022659     after    277 LBFGS steps, step: 0.0746190522
 Energy and RMS force=   -13278.7092511206    0.1470772137     after    278 LBFGS steps, step: 0.0293355933
 Energy and RMS force=   -13278.7382502025    0.1120265162     after    279 LBFGS steps, step: 0.0412441135
 Energy and RMS force=   -13278.7672814560    0.1189813830     after    280 LBFGS steps, step: 0.0415811155
 Energy and RMS force=   -13278.8075675346    0.2806217613     after    281 LBFGS steps, step: 0.0882248821
 Energy and RMS force=   -13278.8302092028    0.1313480671     after    282 LBFGS steps, step: 0.0144902528
 Energy and RMS force=   -13278.8484473013    0.9153588793E-01 after    283 LBFGS steps, step: 0.0356400207
 Energy and RMS force=   -13278.8607949997    0.8519723823E-01 after    284 LBFGS steps, step: 0.0107270458
 Energy and RMS force=   -13278.8948079493    0.1192869840     after    285 LBFGS steps, step: 0.0704275485
 Energy and RMS force=   -13278.9189138626    0.2348492046     after    286 LBFGS steps, step: 0.0522341661
 Energy and RMS force=   -13278.9364674625    0.1005229478     after    287 LBFGS steps, step: 0.0098333169
 Energy and RMS force=   -13278.9496563936    0.9953227972E-01 after    288 LBFGS steps, step: 0.0308695092
 Energy and RMS force=   -13278.9599490624    0.1048023417     after    289 LBFGS steps, step: 0.0094792633
 Energy and RMS force=   -13278.9964032823    0.1119484932     after    290 LBFGS steps, step: 0.0546609448
 Energy and RMS force=   -13279.0235989295    0.1386932970     after    291 LBFGS steps, step: 0.0733678201
 Energy and RMS force=   -13279.0440773387    0.9968815972E-01 after    292 LBFGS steps, step: 0.0202675991
 Energy and RMS force=   -13279.0586992658    0.8485582100E-01 after    293 LBFGS steps, step: 0.0180037355
 Energy and RMS force=   -13279.0843857958    0.9433130065E-01 after    294 LBFGS steps, step: 0.0339873536
 Energy and RMS force=   -13279.1025280909    0.2243980565     after    295 LBFGS steps, step: 0.0570047283
 Energy and RMS force=   -13279.1206868600    0.9204836268E-01 after    296 LBFGS steps, step: 0.0118503819
 Energy and RMS force=   -13279.1344394753    0.8045781595E-01 after    297 LBFGS steps, step: 0.0255694617
 Energy and RMS force=   -13279.1440663532    0.8256937024E-01 after    298 LBFGS steps, step: 0.0205945471
 Energy and RMS force=   -13279.1718931733    0.1023145240     after    299 LBFGS steps, step: 0.0656615822
 energy increased from    -13279.1718931733 to    -13279.1638977234 decreasing step to         0.0069978530
 Energy and RMS force=   -13279.1776399037    0.8727172843E-01 after    300 LBFGS steps, step: 0.0069978530
 Energy and RMS force=   -13279.2042230079    0.8198896215E-01 after    301 LBFGS steps, step: 0.0534500144
 Energy and RMS force=   -13279.2165879840    0.8753556435E-01 after    302 LBFGS steps, step: 0.0300253767
 Energy and RMS force=   -13279.2320963918    0.2053595641     after    303 LBFGS steps, step: 0.0347748906
 Energy and RMS force=   -13279.2510045529    0.1249528960     after    304 LBFGS steps, step: 0.0272973166
 Energy and RMS force=   -13279.2631796133    0.6961496154E-01 after    305 LBFGS steps, step: 0.0075124099
 Energy and RMS force=   -13279.2763586117    0.1282797209     after    306 LBFGS steps, step: 0.0325738750
 Energy and RMS force=   -13279.2866842804    0.1585681352     after    307 LBFGS steps, step: 0.0205524995
 Energy and RMS force=   -13279.3092122033    0.1760450609     after    308 LBFGS steps, step: 0.0424286021
 Energy and RMS force=   -13279.3310352709    0.9226804922E-01 after    309 LBFGS steps, step: 0.0546621021
 Energy and RMS force=   -13279.3395441212    0.7085928733E-01 after    310 LBFGS steps, step: 0.0094879595
 Energy and RMS force=   -13279.3513987513    0.9298459336E-01 after    311 LBFGS steps, step: 0.0121600368
 Energy and RMS force=   -13279.3661032430    0.1009818679     after    312 LBFGS steps, step: 0.0229917516
 Energy and RMS force=   -13279.3824822701    0.1262699615     after    313 LBFGS steps, step: 0.0319388644
 Energy and RMS force=   -13279.4013165142    0.1080538615     after    314 LBFGS steps, step: 0.0394989639
 Energy and RMS force=   -13279.4139309939    0.6210942213E-01 after    315 LBFGS steps, step: 0.0188314114
 Energy and RMS force=   -13279.4241806767    0.1009184610     after    316 LBFGS steps, step: 0.0131991784
 Energy and RMS force=   -13279.4316982720    0.1090795711     after    317 LBFGS steps, step: 0.0159892108
 Energy and RMS force=   -13279.4487719514    0.1139079520     after    318 LBFGS steps, step: 0.0317797299
 Energy and RMS force=   -13279.4535372004    0.2003739666     after    319 LBFGS steps, step: 0.0665013002
 Energy and RMS force=   -13279.4705803265    0.5702367836E-01 after    320 LBFGS steps, step: 0.0145630018
 Energy and RMS force=   -13279.4751174653    0.4982235132E-01 after    321 LBFGS steps, step: 0.0038639746
 Energy and RMS force=   -13279.4844255684    0.6055826829E-01 after    322 LBFGS steps, step: 0.0135847345
 Energy and RMS force=   -13279.4989769657    0.7231489555E-01 after    323 LBFGS steps, step: 0.0264564616
 Energy and RMS force=   -13279.5142955023    0.6183494030E-01 after    324 LBFGS steps, step: 0.0450549858
 Energy and RMS force=   -13279.5281039269    0.2677647943     after    325 LBFGS steps, step: 0.0385084577
 Energy and RMS force=   -13279.5367750574    0.1830865453     after    326 LBFGS steps, step: 0.0254949466
 Energy and RMS force=   -13279.5462815431    0.1032826708     after    327 LBFGS steps, step: 0.0224114431
 Energy and RMS force=   -13279.5535871130    0.6383408802E-01 after    328 LBFGS steps, step: 0.0179483621
 Energy and RMS force=   -13279.5598321728    0.7633224042E-01 after    329 LBFGS steps, step: 0.0092301536
 Energy and RMS force=   -13279.5677375331    0.1123808554     after    330 LBFGS steps, step: 0.0198379140
 Energy and RMS force=   -13279.5794177049    0.1325522793     after    331 LBFGS steps, step: 0.0208606321
 Energy and RMS force=   -13279.5982930703    0.1979057897     after    332 LBFGS steps, step: 0.0583608252
 Energy and RMS force=   -13279.6174430887    0.1246049589     after    333 LBFGS steps, step: 0.0452069961
 Energy and RMS force=   -13279.6289652597    0.7304372753E-01 after    334 LBFGS steps, step: 0.0362657898
 Energy and RMS force=   -13279.6413415306    0.1031124513     after    335 LBFGS steps, step: 0.0196035726
 Energy and RMS force=   -13279.6510478140    0.1520467962     after    336 LBFGS steps, step: 0.0174842705
 Energy and RMS force=   -13279.6622183119    0.1518010039     after    337 LBFGS steps, step: 0.0193575516
 Energy and RMS force=   -13279.6830832601    0.2211166530     after    338 LBFGS steps, step: 0.0551917372
 Energy and RMS force=   -13279.7025575112    0.1316787171     after    339 LBFGS steps, step: 0.0514407563
 Energy and RMS force=   -13279.7139113078    0.6800320430E-01 after    340 LBFGS steps, step: 0.0278262570
 Energy and RMS force=   -13279.7246613356    0.1057916138     after    341 LBFGS steps, step: 0.0190847965
 Energy and RMS force=   -13279.7330703652    0.1384065829     after    342 LBFGS steps, step: 0.0175184647
 Energy and RMS force=   -13279.7479078164    0.1469485456     after    343 LBFGS steps, step: 0.0333568194
 Energy and RMS force=   -13279.7702355058    0.1390751537     after    344 LBFGS steps, step: 0.0549305104
 Energy and RMS force=   -13279.7892500587    0.1646618492     after    345 LBFGS steps, step: 0.0864617307
 Energy and RMS force=   -13279.8069579005    0.9091649464E-01 after    346 LBFGS steps, step: 0.0167243746
 Energy and RMS force=   -13279.8197178898    0.6491959160E-01 after    347 LBFGS steps, step: 0.0169016446
 Energy and RMS force=   -13279.8316012550    0.9787900792E-01 after    348 LBFGS steps, step: 0.0246225773
 Energy and RMS force=   -13279.8468262451    0.6295258951E-01 after    349 LBFGS steps, step: 0.0413843329
 Energy and RMS force=   -13279.8593123047    0.7422669451E-01 after    350 LBFGS steps, step: 0.0429605180
 Energy and RMS force=   -13279.8729846491    0.9208242803E-01 after    351 LBFGS steps, step: 0.0409598208
 Energy and RMS force=   -13279.8864107500    0.8952533148E-01 after    352 LBFGS steps, step: 0.0436227252
 Energy and RMS force=   -13279.9130100724    0.2656146121     after    353 LBFGS steps, step: 0.1090344144
 Energy and RMS force=   -13279.9316813966    0.1885038985     after    354 LBFGS steps, step: 0.1045072801
 Energy and RMS force=   -13279.9479446935    0.7670342069E-01 after    355 LBFGS steps, step: 0.0419363976
 Energy and RMS force=   -13279.9603551325    0.1105397878     after    356 LBFGS steps, step: 0.0265183363
 Energy and RMS force=   -13279.9717956759    0.1559431923     after    357 LBFGS steps, step: 0.0264762911
 Energy and RMS force=   -13279.9948492405    0.1955027187     after    358 LBFGS steps, step: 0.0793290695
 Energy and RMS force=   -13280.0266719292    0.1994980163     after    359 LBFGS steps, step: 0.1083317537
 Energy and RMS force=   -13280.0616394417    0.3751847141     after    360 LBFGS steps, step: 0.2195225735
 Energy and RMS force=   -13280.1030586144    0.1088028114     after    361 LBFGS steps, step: 0.0387047650
 Energy and RMS force=   -13280.1256951145    0.1317436299     after    362 LBFGS steps, step: 0.0324277174
 Energy and RMS force=   -13280.1442253371    0.1630513564     after    363 LBFGS steps, step: 0.0186665021
 Energy and RMS force=   -13280.1816527894    0.1487308480     after    364 LBFGS steps, step: 0.1379696888
 Energy and RMS force=   -13280.2393291616    0.2125979289     after    365 LBFGS steps, step: 0.1229576053
 Energy and RMS force=   -13280.2757788432    0.1575797999     after    366 LBFGS steps, step: 0.0820006692
 Energy and RMS force=   -13280.3017270225    0.1017065779     after    367 LBFGS steps, step: 0.0134184286
 Energy and RMS force=   -13280.3302684689    0.8373109509E-01 after    368 LBFGS steps, step: 0.0243820567
 Energy and RMS force=   -13280.3627117644    0.1008474882     after    369 LBFGS steps, step: 0.0325958689
 Energy and RMS force=   -13280.3929139930    0.2063850568     after    370 LBFGS steps, step: 0.1065777696
 Energy and RMS force=   -13280.4268387097    0.1177862993     after    371 LBFGS steps, step: 0.0262821277
 Energy and RMS force=   -13280.4439173080    0.9937153447E-01 after    372 LBFGS steps, step: 0.0156669859
 Energy and RMS force=   -13280.4738644202    0.9977582590E-01 after    373 LBFGS steps, step: 0.0298206470
 Energy and RMS force=   -13280.4985974411    0.1408409442     after    374 LBFGS steps, step: 0.1650551503
 Energy and RMS force=   -13280.5336822810    0.1881031363     after    375 LBFGS steps, step: 0.1260388211
 Energy and RMS force=   -13280.5572811420    0.8040951426E-01 after    376 LBFGS steps, step: 0.0142820276
 Energy and RMS force=   -13280.5717158318    0.9969010042E-01 after    377 LBFGS steps, step: 0.0390979943
 Energy and RMS force=   -13280.5891709009    0.9112390169E-01 after    378 LBFGS steps, step: 0.0271120091
 Energy and RMS force=   -13280.6103898785    0.8477037613E-01 after    379 LBFGS steps, step: 0.0368331831
 Energy and RMS force=   -13280.6286325638    0.1595048553     after    380 LBFGS steps, step: 0.0386459478
 Energy and RMS force=   -13280.6452367518    0.7172971356E-01 after    381 LBFGS steps, step: 0.0114844759
 Energy and RMS force=   -13280.6559697654    0.6385711483E-01 after    382 LBFGS steps, step: 0.0113984759
 Energy and RMS force=   -13280.6684122306    0.8452400441E-01 after    383 LBFGS steps, step: 0.0136783843
 Energy and RMS force=   -13280.6837571549    0.8306765669E-01 after    384 LBFGS steps, step: 0.0207502382
 Energy and RMS force=   -13280.6895894508    0.1805273659     after    385 LBFGS steps, step: 0.0598148479
 Energy and RMS force=   -13280.7090510197    0.6586877014E-01 after    386 LBFGS steps, step: 0.0193629372
 Energy and RMS force=   -13280.7171914042    0.5707367134E-01 after    387 LBFGS steps, step: 0.0047991892
 Energy and RMS force=   -13280.7263170295    0.6675811881E-01 after    388 LBFGS steps, step: 0.0121472514
 Energy and RMS force=   -13280.7410890894    0.8765585832E-01 after    389 LBFGS steps, step: 0.0221098154
 Energy and RMS force=   -13280.7599551399    0.6783097548E-01 after    390 LBFGS steps, step: 0.0368241913
 Energy and RMS force=   -13280.7676353624    0.1007772067     after    391 LBFGS steps, step: 0.0481605046
 Energy and RMS force=   -13280.7776147953    0.5588993116E-01 after    392 LBFGS steps, step: 0.0147165174
 Energy and RMS force=   -13280.7883192353    0.5298339875E-01 after    393 LBFGS steps, step: 0.0103770280
 Energy and RMS force=   -13280.7983545428    0.6288638384E-01 after    394 LBFGS steps, step: 0.0149837629
 Energy and RMS force=   -13280.8073180896    0.1291474424     after    395 LBFGS steps, step: 0.0356315496
 Energy and RMS force=   -13280.8204125581    0.5660186807E-01 after    396 LBFGS steps, step: 0.0191713944
 Energy and RMS force=   -13280.8291691590    0.5870136693E-01 after    397 LBFGS steps, step: 0.0162782354
 Energy and RMS force=   -13280.8408695837    0.6858103932E-01 after    398 LBFGS steps, step: 0.0243243679
 Energy and RMS force=   -13280.8595115351    0.8521153845E-01 after    399 LBFGS steps, step: 0.0371673983
 energy increased from    -13280.8595115351 to    -13280.8591782761 decreasing step to         0.0076843965
 Energy and RMS force=   -13280.8641060911    0.7439127517E-01 after    400 LBFGS steps, step: 0.0076843965
 Energy and RMS force=   -13280.8867181758    0.7115677242E-01 after    401 LBFGS steps, step: 0.0534572957
 Energy and RMS force=   -13280.8992735256    0.7433354667E-01 after    402 LBFGS steps, step: 0.0225231624
 Energy and RMS force=   -13280.9191957931    0.1181033718     after    403 LBFGS steps, step: 0.0648613204
 Energy and RMS force=   -13280.9340141329    0.9587777150E-01 after    404 LBFGS steps, step: 0.0208283138
 Energy and RMS force=   -13280.9432269895    0.6339935572E-01 after    405 LBFGS steps, step: 0.0046693226
 Energy and RMS force=   -13280.9572371563    0.8668281277E-01 after    406 LBFGS steps, step: 0.0274932524
 Energy and RMS force=   -13280.9660979258    0.7662085496E-01 after    407 LBFGS steps, step: 0.0230831163
 Energy and RMS force=   -13280.9847656227    0.7164587698E-01 after    408 LBFGS steps, step: 0.0681547055
 Energy and RMS force=   -13280.9921863359    0.1969864203     after    409 LBFGS steps, step: 0.0608637539
 Energy and RMS force=   -13281.0154029309    0.9529931342E-01 after    410 LBFGS steps, step: 0.0339571189
 Energy and RMS force=   -13281.0278888272    0.5978661205E-01 after    411 LBFGS steps, step: 0.0267382383
 Energy and RMS force=   -13281.0400232130    0.6490704531E-01 after    412 LBFGS steps, step: 0.0253957116
 Energy and RMS force=   -13281.0551016596    0.9272642315E-01 after    413 LBFGS steps, step: 0.0572452971
 Energy and RMS force=   -13281.0734339335    0.9149711224E-01 after    414 LBFGS steps, step: 0.0614395754
 Energy and RMS force=   -13281.0896779659    0.6139554817E-01 after    415 LBFGS steps, step: 0.0400180858
 Energy and RMS force=   -13281.1064439062    0.7385941096E-01 after    416 LBFGS steps, step: 0.0623728772
 Energy and RMS force=   -13281.1164605467    0.1134385684     after    417 LBFGS steps, step: 0.0321616295
 Energy and RMS force=   -13281.1285084812    0.8346480479E-01 after    418 LBFGS steps, step: 0.0128346436
 Energy and RMS force=   -13281.1479931538    0.6915462046E-01 after    419 LBFGS steps, step: 0.0597608127
 Energy and RMS force=   -13281.1598586524    0.6985314016E-01 after    420 LBFGS steps, step: 0.0296864479
 Energy and RMS force=   -13281.1842740538    0.7523899640E-01 after    421 LBFGS steps, step: 0.0936540002
 Energy and RMS force=   -13281.1931334370    0.1930455883     after    422 LBFGS steps, step: 0.0826958048
 Energy and RMS force=   -13281.2103415468    0.1027022746     after    423 LBFGS steps, step: 0.0097192678
 Energy and RMS force=   -13281.2230571011    0.5532742329E-01 after    424 LBFGS steps, step: 0.0156238651
 Energy and RMS force=   -13281.2331287470    0.7058624059E-01 after    425 LBFGS steps, step: 0.0250009085
 Energy and RMS force=   -13281.2481853337    0.8245607488E-01 after    426 LBFGS steps, step: 0.0469916777
 Energy and RMS force=   -13281.2687943237    0.1249854289     after    427 LBFGS steps, step: 0.1035895150
 Energy and RMS force=   -13281.2856061207    0.7877917484E-01 after    428 LBFGS steps, step: 0.0738376173
 Energy and RMS force=   -13281.2964526443    0.5812851959E-01 after    429 LBFGS steps, step: 0.0057450255
 Energy and RMS force=   -13281.3097511986    0.5720365255E-01 after    430 LBFGS steps, step: 0.0291935608
 Energy and RMS force=   -13281.3210852163    0.1201430229     after    431 LBFGS steps, step: 0.0309519711
 Energy and RMS force=   -13281.3370660177    0.7704111323E-01 after    432 LBFGS steps, step: 0.0468730550
 Energy and RMS force=   -13281.3537986219    0.5064673144E-01 after    433 LBFGS steps, step: 0.0760860195
 Energy and RMS force=   -13281.3626937532    0.5957190610E-01 after    434 LBFGS steps, step: 0.0240985324
 Energy and RMS force=   -13281.3823746036    0.8316241495E-01 after    435 LBFGS steps, step: 0.1192447460
 Energy and RMS force=   -13281.3947656879    0.1276904379     after    436 LBFGS steps, step: 0.0287451309
 Energy and RMS force=   -13281.4060912611    0.8582180920E-01 after    437 LBFGS steps, step: 0.0222190927
 Energy and RMS force=   -13281.4199304473    0.5715367112E-01 after    438 LBFGS steps, step: 0.0370581440
 Energy and RMS force=   -13281.4301589514    0.7149781324E-01 after    439 LBFGS steps, step: 0.0342769355
 Energy and RMS force=   -13281.4456420861    0.1112244559     after    440 LBFGS steps, step: 0.0994142359
 Energy and RMS force=   -13281.4601953544    0.7398887732E-01 after    441 LBFGS steps, step: 0.0349408436
 Energy and RMS force=   -13281.4704851831    0.6341197556E-01 after    442 LBFGS steps, step: 0.0311150743
 Energy and RMS force=   -13281.4829617206    0.6275318494E-01 after    443 LBFGS steps, step: 0.0197450651
 Energy and RMS force=   -13281.4938290419    0.7702513789E-01 after    444 LBFGS steps, step: 0.0508445646
 Energy and RMS force=   -13281.5123097248    0.8395310562E-01 after    445 LBFGS steps, step: 0.0505545622
 Energy and RMS force=   -13281.5299961232    0.9325926084E-01 after    446 LBFGS steps, step: 0.0662135044
 Energy and RMS force=   -13281.5456841625    0.9090126740E-01 after    447 LBFGS steps, step: 0.0364561902
 Energy and RMS force=   -13281.5497900593    0.1691888309     after    448 LBFGS steps, step: 0.1294872640
 Energy and RMS force=   -13281.5690414510    0.6463992856E-01 after    449 LBFGS steps, step: 0.0499053275
 Energy and RMS force=   -13281.5763424316    0.5494742863E-01 after    450 LBFGS steps, step: 0.0063795038
 Energy and RMS force=   -13281.5899092881    0.6472210683E-01 after    451 LBFGS steps, step: 0.0290316827
 Energy and RMS force=   -13281.6061366339    0.1266416319     after    452 LBFGS steps, step: 0.0559035895
 Energy and RMS force=   -13281.6185275254    0.1138590565     after    453 LBFGS steps, step: 0.0523528115
 Energy and RMS force=   -13281.6376029724    0.9449546942E-01 after    454 LBFGS steps, step: 0.0594520658
 Energy and RMS force=   -13281.6567496058    0.8803042183E-01 after    455 LBFGS steps, step: 0.1055672000
 Energy and RMS force=   -13281.6717893915    0.9521838918E-01 after    456 LBFGS steps, step: 0.0228893040
 Energy and RMS force=   -13281.6824615663    0.9275216986E-01 after    457 LBFGS steps, step: 0.0187206330
 Energy and RMS force=   -13281.7008859958    0.9087288012E-01 after    458 LBFGS steps, step: 0.0390347005
 Energy and RMS force=   -13281.7169825289    0.9946835363E-01 after    459 LBFGS steps, step: 0.0977355224
 Energy and RMS force=   -13281.7324159951    0.6725200397E-01 after    460 LBFGS steps, step: 0.0580782168
 Energy and RMS force=   -13281.7487016873    0.5911778526E-01 after    461 LBFGS steps, step: 0.0547563960
 Energy and RMS force=   -13281.7646609373    0.9354753998E-01 after    462 LBFGS steps, step: 0.0943558645
 Energy and RMS force=   -13281.7827175031    0.6950213002E-01 after    463 LBFGS steps, step: 0.0382987828
 Energy and RMS force=   -13281.8001615128    0.6170814849E-01 after    464 LBFGS steps, step: 0.0307832398
 Energy and RMS force=   -13281.8152880372    0.1144543344     after    465 LBFGS steps, step: 0.0581176665
 Energy and RMS force=   -13281.8324274542    0.6673570037E-01 after    466 LBFGS steps, step: 0.0186109843
 Energy and RMS force=   -13281.8472113133    0.6647276732E-01 after    467 LBFGS steps, step: 0.0326482247
 Energy and RMS force=   -13281.8629888915    0.7218097286E-01 after    468 LBFGS steps, step: 0.0441413492
 Energy and RMS force=   -13281.8815796633    0.1259741632     after    469 LBFGS steps, step: 0.1040041813
 Energy and RMS force=   -13281.9058428325    0.1131052691     after    470 LBFGS steps, step: 0.0537891819
 Energy and RMS force=   -13281.9242719416    0.6804868410E-01 after    471 LBFGS steps, step: 0.0844811663
 Energy and RMS force=   -13281.9371604959    0.6851762140E-01 after    472 LBFGS steps, step: 0.0404624333
 Energy and RMS force=   -13281.9492400356    0.1703661849     after    473 LBFGS steps, step: 0.1312507111
 Energy and RMS force=   -13281.9673809463    0.9531658055E-01 after    474 LBFGS steps, step: 0.0319234303
 Energy and RMS force=   -13281.9852294756    0.5675780965E-01 after    475 LBFGS steps, step: 0.0382143767
 Energy and RMS force=   -13281.9936225736    0.6015989743E-01 after    476 LBFGS steps, step: 0.0298547290
 Energy and RMS force=   -13282.0165720988    0.9481323323E-01 after    477 LBFGS steps, step: 0.0940803244
 Energy and RMS force=   -13282.0341603890    0.9786960706E-01 after    478 LBFGS steps, step: 0.0652857941
 Energy and RMS force=   -13282.0474301090    0.5789681435E-01 after    479 LBFGS steps, step: 0.0078330076
 Energy and RMS force=   -13282.0615222950    0.6113890985E-01 after    480 LBFGS steps, step: 0.0162776147
 Energy and RMS force=   -13282.0741051314    0.6694638114E-01 after    481 LBFGS steps, step: 0.0329147443
 Energy and RMS force=   -13282.0952439840    0.6874450359E-01 after    482 LBFGS steps, step: 0.0683520521
 Energy and RMS force=   -13282.1062723206    0.1210147827     after    483 LBFGS steps, step: 0.0967296399
 Energy and RMS force=   -13282.1217953114    0.7832460567E-01 after    484 LBFGS steps, step: 0.0196475702
 Energy and RMS force=   -13282.1342009418    0.6060113274E-01 after    485 LBFGS steps, step: 0.0283719166
 Energy and RMS force=   -13282.1450085497    0.6457038998E-01 after    486 LBFGS steps, step: 0.0298016842
 Energy and RMS force=   -13282.1623453861    0.1315203300     after    487 LBFGS steps, step: 0.0870322606
 Energy and RMS force=   -13282.1795597917    0.7197827879E-01 after    488 LBFGS steps, step: 0.0296259776
 Energy and RMS force=   -13282.1938554431    0.6257324915E-01 after    489 LBFGS steps, step: 0.0389734110
 Energy and RMS force=   -13282.2090671159    0.6848097867E-01 after    490 LBFGS steps, step: 0.0272642044
 Energy and RMS force=   -13282.2198432142    0.1267504465     after    491 LBFGS steps, step: 0.1350312154
 Energy and RMS force=   -13282.2398321465    0.6801815694E-01 after    492 LBFGS steps, step: 0.0498438304
 Energy and RMS force=   -13282.2510917643    0.5679813256E-01 after    493 LBFGS steps, step: 0.0162197644
 Energy and RMS force=   -13282.2649518839    0.7788398516E-01 after    494 LBFGS steps, step: 0.0352378484
 Energy and RMS force=   -13282.2803089331    0.1279810995     after    495 LBFGS steps, step: 0.0550867179
 Energy and RMS force=   -13282.2949494951    0.7189302251E-01 after    496 LBFGS steps, step: 0.0560494129
 Energy and RMS force=   -13282.3095130703    0.6668710428E-01 after    497 LBFGS steps, step: 0.0298507866
 Energy and RMS force=   -13282.3203498757    0.7586245720E-01 after    498 LBFGS steps, step: 0.0740772521
 Energy and RMS force=   -13282.3354699966    0.7696378200E-01 after    499 LBFGS steps, step: 0.0438339335
 Energy and RMS force=   -13282.3510842147    0.5542954935E-01 after    500 LBFGS steps, step: 0.0328057821
 Energy and RMS force=   -13282.3685268031    0.5978157096E-01 after    501 LBFGS steps, step: 0.0409439320
 Energy and RMS force=   -13282.3833896663    0.1454538642     after    502 LBFGS steps, step: 0.0796664605
 Energy and RMS force=   -13282.4034220564    0.8739704266E-01 after    503 LBFGS steps, step: 0.0382646962
 Energy and RMS force=   -13282.4151461126    0.5925457396E-01 after    504 LBFGS steps, step: 0.0211264838
 Energy and RMS force=   -13282.4282093498    0.6974228771E-01 after    505 LBFGS steps, step: 0.0279789772
 Energy and RMS force=   -13282.4478284835    0.9504324674E-01 after    506 LBFGS steps, step: 0.0492315021
 Energy and RMS force=   -13282.4685152134    0.6301107021E-01 after    507 LBFGS steps, step: 0.0588330912
 Energy and RMS force=   -13282.4850605803    0.7733447706E-01 after    508 LBFGS steps, step: 0.0539861411
 Energy and RMS force=   -13282.5027138843    0.8184055747E-01 after    509 LBFGS steps, step: 0.0529919990
 Energy and RMS force=   -13282.5163098758    0.6709987913E-01 after    510 LBFGS steps, step: 0.0303901368
 Energy and RMS force=   -13282.5307129441    0.5866302203E-01 after    511 LBFGS steps, step: 0.0363411383
 Energy and RMS force=   -13282.5492074450    0.1034175853     after    512 LBFGS steps, step: 0.0427375865
 Energy and RMS force=   -13282.5721985385    0.6354565824E-01 after    513 LBFGS steps, step: 0.0620035084
 Energy and RMS force=   -13282.5871506773    0.7446989296E-01 after    514 LBFGS steps, step: 0.0449788782
 Energy and RMS force=   -13282.6089274998    0.1343862234     after    515 LBFGS steps, step: 0.0690859924
 Energy and RMS force=   -13282.6251222207    0.5630304339E-01 after    516 LBFGS steps, step: 0.0573628083
 Energy and RMS force=   -13282.6341875197    0.7231714881E-01 after    517 LBFGS steps, step: 0.0233421279
 Energy and RMS force=   -13282.6455966647    0.6376148004E-01 after    518 LBFGS steps, step: 0.0602304495
 Energy and RMS force=   -13282.6648437387    0.1158200041     after    519 LBFGS steps, step: 0.0430289050
 Energy and RMS force=   -13282.6845821722    0.8413170639E-01 after    520 LBFGS steps, step: 0.0632608585
 Energy and RMS force=   -13282.6982661767    0.1507505347     after    521 LBFGS steps, step: 0.0529718855
 Energy and RMS force=   -13282.7046957859    0.1351029117     after    522 LBFGS steps, step: 0.0084858597
 Energy and RMS force=   -13282.7187528414    0.8255724315E-01 after    523 LBFGS steps, step: 0.0433411322
 Energy and RMS force=   -13282.7308573800    0.5950976547E-01 after    524 LBFGS steps, step: 0.0156601919
 Energy and RMS force=   -13282.7433523460    0.8360495590E-01 after    525 LBFGS steps, step: 0.0318430149
 Energy and RMS force=   -13282.7540572606    0.9148355951E-01 after    526 LBFGS steps, step: 0.0251387922
 Energy and RMS force=   -13282.7729145513    0.8842914864E-01 after    527 LBFGS steps, step: 0.0672140536
 Energy and RMS force=   -13282.7864780441    0.5932069899E-01 after    528 LBFGS steps, step: 0.0342253068
 Energy and RMS force=   -13282.7951984888    0.5060968831E-01 after    529 LBFGS steps, step: 0.0089703455
 Energy and RMS force=   -13282.8091954943    0.7665559698E-01 after    530 LBFGS steps, step: 0.0323637225
 Energy and RMS force=   -13282.8196993013    0.1193826061     after    531 LBFGS steps, step: 0.0281738547
 Energy and RMS force=   -13282.8294728107    0.5788906594E-01 after    532 LBFGS steps, step: 0.0174289961
 Energy and RMS force=   -13282.8386875527    0.9665478027E-01 after    533 LBFGS steps, step: 0.0380462176
 Energy and RMS force=   -13282.8432157322    0.8030024064E-01 after    534 LBFGS steps, step: 0.0167355360
 Energy and RMS force=   -13282.8566423725    0.5647821989E-01 after    535 LBFGS steps, step: 0.0463051085
 Energy and RMS force=   -13282.8640532501    0.7873945429E-01 after    536 LBFGS steps, step: 0.0326957704
 Energy and RMS force=   -13282.8726781569    0.1044343086     after    537 LBFGS steps, step: 0.0146334155
 Energy and RMS force=   -13282.8849176135    0.7460986719E-01 after    538 LBFGS steps, step: 0.0657544993
 Energy and RMS force=   -13282.8968695234    0.7136446667E-01 after    539 LBFGS steps, step: 0.0272352906
 Energy and RMS force=   -13282.9079330710    0.1174014804     after    540 LBFGS steps, step: 0.0422534599
 Energy and RMS force=   -13282.9179601621    0.4642925917E-01 after    541 LBFGS steps, step: 0.0381756556
 Energy and RMS force=   -13282.9240832476    0.5414188946E-01 after    542 LBFGS steps, step: 0.0105171368
 Energy and RMS force=   -13282.9304095523    0.5919529179E-01 after    543 LBFGS steps, step: 0.0224796249
 Energy and RMS force=   -13282.9446114749    0.7020668605E-01 after    544 LBFGS steps, step: 0.0427869207
 Energy and RMS force=   -13282.9559363460    0.6093453279E-01 after    545 LBFGS steps, step: 0.0417420895
 Energy and RMS force=   -13282.9633006709    0.4268940861E-01 after    546 LBFGS steps, step: 0.0157307527
 Energy and RMS force=   -13282.9708121998    0.4559879093E-01 after    547 LBFGS steps, step: 0.0162774992
 Energy and RMS force=   -13282.9807062743    0.6120099152E-01 after    548 LBFGS steps, step: 0.0198375802
 Energy and RMS force=   -13282.9914028828    0.5377419735E-01 after    549 LBFGS steps, step: 0.0375240772
 Energy and RMS force=   -13282.9978717118    0.4589797611E-01 after    550 LBFGS steps, step: 0.0207590180
 Energy and RMS force=   -13283.0043882550    0.4486019049E-01 after    551 LBFGS steps, step: 0.0189508123
 Energy and RMS force=   -13283.0147932520    0.5595591187E-01 after    552 LBFGS steps, step: 0.0346177243
 Energy and RMS force=   -13283.0214904203    0.8517228951E-01 after    553 LBFGS steps, step: 0.0402711468
 Energy and RMS force=   -13283.0290160945    0.4126421012E-01 after    554 LBFGS steps, step: 0.0069688971
 Energy and RMS force=   -13283.0343782048    0.4121872418E-01 after    555 LBFGS steps, step: 0.0095526809
 Energy and RMS force=   -13283.0408373202    0.4980775825E-01 after    556 LBFGS steps, step: 0.0138525889
 Energy and RMS force=   -13283.0532537645    0.8073955273E-01 after    557 LBFGS steps, step: 0.0455028024
 Energy and RMS force=   -13283.0618832818    0.4120527723E-01 after    558 LBFGS steps, step: 0.0298359590
 Energy and RMS force=   -13283.0675633743    0.3999816472E-01 after    559 LBFGS steps, step: 0.0314244894
 Energy and RMS force=   -13283.0757301954    0.6049265593E-01 after    560 LBFGS steps, step: 0.0236717826
 Energy and RMS force=   -13283.0852064211    0.4704047130E-01 after    561 LBFGS steps, step: 0.0446911106
 Energy and RMS force=   -13283.0937723862    0.8800157219E-01 after    562 LBFGS steps, step: 0.0248088956
 Energy and RMS force=   -13283.1012722729    0.5338656929E-01 after    563 LBFGS steps, step: 0.0282089109
 Energy and RMS force=   -13283.1063129446    0.3315580104E-01 after    564 LBFGS steps, step: 0.0144201583
 Energy and RMS force=   -13283.1109909677    0.4715944067E-01 after    565 LBFGS steps, step: 0.0197472674
 Energy and RMS force=   -13283.1163801767    0.5688108135E-01 after    566 LBFGS steps, step: 0.0152202607
 Energy and RMS force=   -13283.1235005926    0.1499359689     after    567 LBFGS steps, step: 0.0423373369
 Energy and RMS force=   -13283.1282289647    0.7638598031E-01 after    568 LBFGS steps, step: 0.0131172178
 Energy and RMS force=   -13283.1319094971    0.3817983689E-01 after    569 LBFGS steps, step: 0.0181497663
 Energy and RMS force=   -13283.1334277803    0.4309430014E-01 after    570 LBFGS steps, step: 0.0061385423
 Energy and RMS force=   -13283.1387808362    0.5695837806E-01 after    571 LBFGS steps, step: 0.0165622654
 Energy and RMS force=   -13283.1457961489    0.5036128512E-01 after    572 LBFGS steps, step: 0.0263048432
 Energy and RMS force=   -13283.1474348693    0.9653677388E-01 after    573 LBFGS steps, step: 0.0385854129
 Energy and RMS force=   -13283.1547206284    0.3647336246E-01 after    574 LBFGS steps, step: 0.0045757399
 Energy and RMS force=   -13283.1581650163    0.2654815081E-01 after    575 LBFGS steps, step: 0.0060288182
 Energy and RMS force=   -13283.1623684913    0.3529130003E-01 after    576 LBFGS steps, step: 0.0159291897
 Energy and RMS force=   -13283.1688168668    0.4277429627E-01 after    577 LBFGS steps, step: 0.0243411828
 Energy and RMS force=   -13283.1730503146    0.8451518979E-01 after    578 LBFGS steps, step: 0.0499705517
 Energy and RMS force=   -13283.1796309516    0.3273179254E-01 after    579 LBFGS steps, step: 0.0084256247
 Energy and RMS force=   -13283.1823901235    0.2918088875E-01 after    580 LBFGS steps, step: 0.0093321084
 Energy and RMS force=   -13283.1858133415    0.3470940828E-01 after    581 LBFGS steps, step: 0.0109427901
 Energy and RMS force=   -13283.1920006939    0.5012213648E-01 after    582 LBFGS steps, step: 0.0212227202
 Energy and RMS force=   -13283.1979663149    0.4450008571E-01 after    583 LBFGS steps, step: 0.0371409089
 Energy and RMS force=   -13283.2005555023    0.2505293006E-01 after    584 LBFGS steps, step: 0.0117783161
 Energy and RMS force=   -13283.2026934564    0.2783449379E-01 after    585 LBFGS steps, step: 0.0114577713
 Energy and RMS force=   -13283.2071236389    0.3310802667E-01 after    586 LBFGS steps, step: 0.0190755638
 Energy and RMS force=   -13283.2103380439    0.7010601238E-01 after    587 LBFGS steps, step: 0.0331292896
 Energy and RMS force=   -13283.2149808633    0.2919237654E-01 after    588 LBFGS steps, step: 0.0071787415
 Energy and RMS force=   -13283.2172807678    0.2483118586E-01 after    589 LBFGS steps, step: 0.0093116239
 Energy and RMS force=   -13283.2202201598    0.3056335053E-01 after    590 LBFGS steps, step: 0.0142346462
 Energy and RMS force=   -13283.2244896950    0.4076639931E-01 after    591 LBFGS steps, step: 0.0236315525
 Energy and RMS force=   -13283.2280834352    0.3554321611E-01 after    592 LBFGS steps, step: 0.0295152955
 Energy and RMS force=   -13283.2307295753    0.2344393490E-01 after    593 LBFGS steps, step: 0.0098639284
 Energy and RMS force=   -13283.2330626565    0.2865542796E-01 after    594 LBFGS steps, step: 0.0141165409
 Energy and RMS force=   -13283.2352770700    0.2945834327E-01 after    595 LBFGS steps, step: 0.0112223693
 Energy and RMS force=   -13283.2386890685    0.6791341471E-01 after    596 LBFGS steps, step: 0.0263590493
 Energy and RMS force=   -13283.2421830614    0.3650132196E-01 after    597 LBFGS steps, step: 0.0112725782
 Energy and RMS force=   -13283.2446448836    0.2491012863E-01 after    598 LBFGS steps, step: 0.0136968343
 Energy and RMS force=   -13283.2465023130    0.3212806250E-01 after    599 LBFGS steps, step: 0.0149938313
 Energy and RMS force=   -13283.2499141137    0.4170718058E-01 after    600 LBFGS steps, step: 0.0160385578
 Energy and RMS force=   -13283.2542248026    0.3030793201E-01 after    601 LBFGS steps, step: 0.0306020887
 Energy and RMS force=   -13283.2561387163    0.2570192355E-01 after    602 LBFGS steps, step: 0.0107189350
 Energy and RMS force=   -13283.2576366194    0.2316492461E-01 after    603 LBFGS steps, step: 0.0076768257
 Energy and RMS force=   -13283.2602829336    0.2954853354E-01 after    604 LBFGS steps, step: 0.0141442762
 Energy and RMS force=   -13283.2624448750    0.2424577337E-01 after    605 LBFGS steps, step: 0.0121550648
 Energy and RMS force=   -13283.2652203703    0.3038951097E-01 after    606 LBFGS steps, step: 0.0210594790
 Energy and RMS force=   -13283.2674601143    0.4652399235E-01 after    607 LBFGS steps, step: 0.0164439209
 Energy and RMS force=   -13283.2690682624    0.4940907512E-01 after    608 LBFGS steps, step: 0.0100812927
 Energy and RMS force=   -13283.2713993273    0.6476502880E-01 after    609 LBFGS steps, step: 0.0191163326
 Energy and RMS force=   -13283.2737477757    0.2087351150E-01 after    610 LBFGS steps, step: 0.0070799814
 Energy and RMS force=   -13283.2752880078    0.3675597800E-01 after    611 LBFGS steps, step: 0.0087775325
 Energy and RMS force=   -13283.2763367513    0.4002754652E-01 after    612 LBFGS steps, step: 0.0091754588
 Energy and RMS force=   -13283.2789750761    0.5140415573E-01 after    613 LBFGS steps, step: 0.0150797379
 Energy and RMS force=   -13283.2824006281    0.2726571771E-01 after    614 LBFGS steps, step: 0.0276921312
 Energy and RMS force=   -13283.2839832588    0.2173749880E-01 after    615 LBFGS steps, step: 0.0133647684
 Energy and RMS force=   -13283.2853071737    0.2724597709E-01 after    616 LBFGS steps, step: 0.0081022447
 Energy and RMS force=   -13283.2872202213    0.3530348917E-01 after    617 LBFGS steps, step: 0.0117862208
 Energy and RMS force=   -13283.2893903528    0.4048652582E-01 after    618 LBFGS steps, step: 0.0118106238
 Energy and RMS force=   -13283.2912538200    0.4973275527E-01 after    619 LBFGS steps, step: 0.0321688099
 Energy and RMS force=   -13283.2939469351    0.2594667008E-01 after    620 LBFGS steps, step: 0.0056379962
 Energy and RMS force=   -13283.2950856510    0.2318963881E-01 after    621 LBFGS steps, step: 0.0047819032
 Energy and RMS force=   -13283.2968951355    0.3396523593E-01 after    622 LBFGS steps, step: 0.0118870955
 Energy and RMS force=   -13283.2988799194    0.2102040021E-01 after    623 LBFGS steps, step: 0.0159142271
 Energy and RMS force=   -13283.3001968206    0.1807996415E-01 after    624 LBFGS steps, step: 0.0151664524
 Energy and RMS force=   -13283.3021275513    0.3018471201E-01 after    625 LBFGS steps, step: 0.0152293818
 Energy and RMS force=   -13283.3042733128    0.2202994806E-01 after    626 LBFGS steps, step: 0.0197217168
 Energy and RMS force=   -13283.3059947514    0.2424299882E-01 after    627 LBFGS steps, step: 0.0125317473
 Energy and RMS force=   -13283.3081415521    0.2357379535E-01 after    628 LBFGS steps, step: 0.0188372493
 Energy and RMS force=   -13283.3094055000    0.1826807674E-01 after    629 LBFGS steps, step: 0.0070211734
 Energy and RMS force=   -13283.3106537003    0.1874185661E-01 after    630 LBFGS steps, step: 0.0066767781
 Energy and RMS force=   -13283.3120340113    0.2771250278E-01 after    631 LBFGS steps, step: 0.0114227489
 Energy and RMS force=   -13283.3130466549    0.2130587535E-01 after    632 LBFGS steps, step: 0.0110507160
 Energy and RMS force=   -13283.3144329116    0.2364530757E-01 after    633 LBFGS steps, step: 0.0148098995
 Energy and RMS force=   -13283.3158403923    0.3449843513E-01 after    634 LBFGS steps, step: 0.0161350877
 Energy and RMS force=   -13283.3166528587    0.2797615668E-01 after    635 LBFGS steps, step: 0.0054362200
 Energy and RMS force=   -13283.3178486470    0.2215356221E-01 after    636 LBFGS steps, step: 0.0087033836
 Energy and RMS force=   -13283.3187580888    0.1714212419E-01 after    637 LBFGS steps, step: 0.0046493033
 Energy and RMS force=   -13283.3195624482    0.1639402368E-01 after    638 LBFGS steps, step: 0.0045210203
 Energy and RMS force=   -13283.3209866831    0.1804414805E-01 after    639 LBFGS steps, step: 0.0111524146
 Energy and RMS force=   -13283.3213451502    0.4601358341E-01 after    640 LBFGS steps, step: 0.0204710272
 Energy and RMS force=   -13283.3228244386    0.1575599337E-01 after    641 LBFGS steps, step: 0.0027010042
 Energy and RMS force=   -13283.3234045651    0.1514970812E-01 after    642 LBFGS steps, step: 0.0032353293
 Energy and RMS force=   -13283.3241599053    0.1980724803E-01 after    643 LBFGS steps, step: 0.0073447726
 Energy and RMS force=   -13283.3252431496    0.2291263322E-01 after    644 LBFGS steps, step: 0.0100880592
 Energy and RMS force=   -13283.3269262211    0.4070925507E-01 after    645 LBFGS steps, step: 0.0199438296
 Energy and RMS force=   -13283.3277019650    0.1814819774E-01 after    646 LBFGS steps, step: 0.0076220256
 Energy and RMS force=   -13283.3281812669    0.1479898510E-01 after    647 LBFGS steps, step: 0.0052220428
 Energy and RMS force=   -13283.3285663026    0.1502292696E-01 after    648 LBFGS steps, step: 0.0025700819
 Energy and RMS force=   -13283.3294637793    0.1706174877E-01 after    649 LBFGS steps, step: 0.0070340246
 Energy and RMS force=   -13283.3303426004    0.1428301289E-01 after    650 LBFGS steps, step: 0.0092897459
 Energy and RMS force=   -13283.3311385303    0.1814264412E-01 after    651 LBFGS steps, step: 0.0089294731
 Energy and RMS force=   -13283.3318461687    0.1446389267E-01 after    652 LBFGS steps, step: 0.0086802440
 Energy and RMS force=   -13283.3326531041    0.1489658720E-01 after    653 LBFGS steps, step: 0.0077782489
 Energy and RMS force=   -13283.3336244656    0.1748011085E-01 after    654 LBFGS steps, step: 0.0126998653
 Energy and RMS force=   -13283.3343782755    0.2019215743E-01 after    655 LBFGS steps, step: 0.0078653791
 Energy and RMS force=   -13283.3348942192    0.1649243147E-01 after    656 LBFGS steps, step: 0.0024268519
 Energy and RMS force=   -13283.3356831115    0.1340784597E-01 after    657 LBFGS steps, step: 0.0059759556
 Energy and RMS force=   -13283.3361463164    0.1204144715E-01 after    658 LBFGS steps, step: 0.0058226407
 Energy and RMS force=   -13283.3368275981    0.1829867148E-01 after    659 LBFGS steps, step: 0.0092174403
 Energy and RMS force=   -13283.3376461387    0.1675648402E-01 after    660 LBFGS steps, step: 0.0140204054
 Energy and RMS force=   -13283.3382511212    0.1530721796E-01 after    661 LBFGS steps, step: 0.0075293219
 Energy and RMS force=   -13283.3387289655    0.1237682305E-01 after    662 LBFGS steps, step: 0.0027541015
 Energy and RMS force=   -13283.3394789897    0.1432713540E-01 after    663 LBFGS steps, step: 0.0050082119
 Energy and RMS force=   -13283.3400377013    0.2552230130E-01 after    664 LBFGS steps, step: 0.0100738516
 Energy and RMS force=   -13283.3407337383    0.1290136382E-01 after    665 LBFGS steps, step: 0.0055337390
 Energy and RMS force=   -13283.3413097805    0.1169498685E-01 after    666 LBFGS steps, step: 0.0079778589
 Energy and RMS force=   -13283.3417718149    0.1280278071E-01 after    667 LBFGS steps, step: 0.0067595605
 Energy and RMS force=   -13283.3427463806    0.1232746131E-01 after    668 LBFGS steps, step: 0.0134775399
 Energy and RMS force=   -13283.3431169681    0.3263037492E-01 after    669 LBFGS steps, step: 0.0163211004
 Energy and RMS force=   -13283.3439414311    0.1046607928E-01 after    670 LBFGS steps, step: 0.0015602090
 Energy and RMS force=   -13283.3442317544    0.1073987519E-01 after    671 LBFGS steps, step: 0.0013397136
 Energy and RMS force=   -13283.3446423013    0.1186527851E-01 after    672 LBFGS steps, step: 0.0026673614
 Energy and RMS force=   -13283.3454670156    0.1314100450E-01 after    673 LBFGS steps, step: 0.0099093104
 Energy and RMS force=   -13283.3462137725    0.1223967099E-01 after    674 LBFGS steps, step: 0.0144752555
 Energy and RMS force=   -13283.3466478513    0.1585730875E-01 after    675 LBFGS steps, step: 0.0097400877
 Energy and RMS force=   -13283.3469388366    0.1330476444E-01 after    676 LBFGS steps, step: 0.0042591174
 Energy and RMS force=   -13283.3474711424    0.1332962403E-01 after    677 LBFGS steps, step: 0.0061288573
 Energy and RMS force=   -13283.3481252819    0.4629123502E-01 after    678 LBFGS steps, step: 0.0098798210
 Energy and RMS force=   -13283.3484901734    0.3179265987E-01 after    679 LBFGS steps, step: 0.0035541751
 Energy and RMS force=   -13283.3488909001    0.1202943754E-01 after    680 LBFGS steps, step: 0.0037730967
 Energy and RMS force=   -13283.3490526670    0.1107741748E-01 after    681 LBFGS steps, step: 0.0022136199
 Energy and RMS force=   -13283.3494368213    0.1134154261E-01 after    682 LBFGS steps, step: 0.0057493586
 Energy and RMS force=   -13283.3499922076    0.1320679342E-01 after    683 LBFGS steps, step: 0.0097584200
 Energy and RMS force=   -13283.3506044838    0.1958384428E-01 after    684 LBFGS steps, step: 0.0117552103
 Energy and RMS force=   -13283.3511129242    0.1413955215E-01 after    685 LBFGS steps, step: 0.0060007378
 Energy and RMS force=   -13283.3516977244    0.1012225992E-01 after    686 LBFGS steps, step: 0.0065892774
 Energy and RMS force=   -13283.3520817289    0.1256615665E-01 after    687 LBFGS steps, step: 0.0051749270
 Energy and RMS force=   -13283.3524675744    0.1058279741E-01 after    688 LBFGS steps, step: 0.0041598981
 Energy and RMS force=   -13283.3530786221    0.1276391734E-01 after    689 LBFGS steps, step: 0.0087917614
 Energy and RMS force=   -13283.3535191636    0.1387292422E-01 after    690 LBFGS steps, step: 0.0089753195
 Energy and RMS force=   -13283.3539545491    0.1111756422E-01 after    691 LBFGS steps, step: 0.0064572787
 Energy and RMS force=   -13283.3544852678    0.1071354841E-01 after    692 LBFGS steps, step: 0.0082860398
 Energy and RMS force=   -13283.3550911636    0.1620391300E-01 after    693 LBFGS steps, step: 0.0080304706
 Energy and RMS force=   -13283.3557036234    0.8299404510E-02 after    694 LBFGS steps, step: 0.0099845452
 Energy and RMS force=   -13283.3559914074    0.9545324310E-02 after    695 LBFGS steps, step: 0.0043245589
 Energy and RMS force=   -13283.3564203883    0.1122319875E-01 after    696 LBFGS steps, step: 0.0078834264
 Energy and RMS force=   -13283.3568411607    0.1717108943E-01 after    697 LBFGS steps, step: 0.0056802891
 Energy and RMS force=   -13283.3571496988    0.1102615262E-01 after    698 LBFGS steps, step: 0.0043683265
 Energy and RMS force=   -13283.3574352970    0.8980185389E-02 after    699 LBFGS steps, step: 0.0047910258
 Energy and RMS force=   -13283.3577973193    0.1588132299E-01 after    700 LBFGS steps, step: 0.0060542792
 Energy and RMS force=   -13283.3582148688    0.2076783872E-01 after    701 LBFGS steps, step: 0.0079066067
 Energy and RMS force=   -13283.3585966000    0.1200078290E-01 after    702 LBFGS steps, step: 0.0073085485
 Energy and RMS force=   -13283.3588677039    0.1064559435E-01 after    703 LBFGS steps, step: 0.0031123419
 Energy and RMS force=   -13283.3593151744    0.1884315732E-01 after    704 LBFGS steps, step: 0.0059339414
 Energy and RMS force=   -13283.3596020676    0.1675506068E-01 after    705 LBFGS steps, step: 0.0045066262
 Energy and RMS force=   -13283.3600270962    0.1343579163E-01 after    706 LBFGS steps, step: 0.0071783882
 Energy and RMS force=   -13283.3605267526    0.9821292884E-02 after    707 LBFGS steps, step: 0.0110408372
 Energy and RMS force=   -13283.3608338608    0.9646809596E-02 after    708 LBFGS steps, step: 0.0054488606
 Energy and RMS force=   -13283.3611473790    0.1347611986E-01 after    709 LBFGS steps, step: 0.0050070279
 Energy and RMS force=   -13283.3614622184    0.1276992070E-01 after    710 LBFGS steps, step: 0.0046729870
 Energy and RMS force=   -13283.3618047042    0.9784400130E-02 after    711 LBFGS steps, step: 0.0046755339
 Energy and RMS force=   -13283.3621278150    0.8367690173E-02 after    712 LBFGS steps, step: 0.0054187408
 Energy and RMS force=   -13283.3624463747    0.1108420919E-01 after    713 LBFGS steps, step: 0.0067260266
 Energy and RMS force=   -13283.3627988621    0.1261961866E-01 after    714 LBFGS steps, step: 0.0098475945
 Energy and RMS force=   -13283.3631127360    0.9327036060E-02 after    715 LBFGS steps, step: 0.0046810353
 Energy and RMS force=   -13283.3633817517    0.1102718874E-01 after    716 LBFGS steps, step: 0.0036016219
 Energy and RMS force=   -13283.3636984988    0.1296662087E-01 after    717 LBFGS steps, step: 0.0044931274
 Energy and RMS force=   -13283.3641461768    0.9694218509E-02 after    718 LBFGS steps, step: 0.0088784130
 Energy and RMS force=   -13283.3644069949    0.7257636012E-02 after    719 LBFGS steps, step: 0.0050087165
 Energy and RMS force=   -13283.3647070011    0.1027916269E-01 after    720 LBFGS steps, step: 0.0060114893
 Energy and RMS force=   -13283.3650237594    0.9428178254E-02 after    721 LBFGS steps, step: 0.0073148350
 Energy and RMS force=   -13283.3653204870    0.9850562349E-02 after    722 LBFGS steps, step: 0.0065350456
 Energy and RMS force=   -13283.3655806917    0.7439066595E-02 after    723 LBFGS steps, step: 0.0039895636
 Energy and RMS force=   -13283.3659211848    0.1288330496E-01 after    724 LBFGS steps, step: 0.0053699636
 Energy and RMS force=   -13283.3662048092    0.1176388143E-01 after    725 LBFGS steps, step: 0.0056404900
 Energy and RMS force=   -13283.3664849935    0.8906056461E-02 after    726 LBFGS steps, step: 0.0056387990
 Energy and RMS force=   -13283.3667325288    0.7712167094E-02 after    727 LBFGS steps, step: 0.0053624646
 Energy and RMS force=   -13283.3670320357    0.8350202558E-02 after    728 LBFGS steps, step: 0.0058379892
 Energy and RMS force=   -13283.3672894783    0.1942745569E-01 after    729 LBFGS steps, step: 0.0127332407
 Energy and RMS force=   -13283.3676530092    0.7365907846E-02 after    730 LBFGS steps, step: 0.0025391246
 Energy and RMS force=   -13283.3678065261    0.6586170742E-02 after    731 LBFGS steps, step: 0.0010696466
 Energy and RMS force=   -13283.3681009952    0.7821996442E-02 after    732 LBFGS steps, step: 0.0038776930
 Energy and RMS force=   -13283.3684565851    0.1176680977E-01 after    733 LBFGS steps, step: 0.0084023010
 Energy and RMS force=   -13283.3688199629    0.9407876628E-02 after    734 LBFGS steps, step: 0.0114104191
 Energy and RMS force=   -13283.3690894432    0.7921249513E-02 after    735 LBFGS steps, step: 0.0064531683
 Energy and RMS force=   -13283.3693566714    0.9638125225E-02 after    736 LBFGS steps, step: 0.0063014351
 Energy and RMS force=   -13283.3695928542    0.8382219009E-02 after    737 LBFGS steps, step: 0.0045063776
 Energy and RMS force=   -13283.3698973752    0.1638984979E-01 after    738 LBFGS steps, step: 0.0102079407
 Energy and RMS force=   -13283.3702186608    0.8215400950E-02 after    739 LBFGS steps, step: 0.0052358249
 Energy and RMS force=   -13283.3703959677    0.6748831651E-02 after    740 LBFGS steps, step: 0.0016332135
 Energy and RMS force=   -13283.3705891622    0.8234628990E-02 after    741 LBFGS steps, step: 0.0034129403
 Energy and RMS force=   -13283.3708708712    0.1067768665E-01 after    742 LBFGS steps, step: 0.0056195991
 Energy and RMS force=   -13283.3712522307    0.1114418377E-01 after    743 LBFGS steps, step: 0.0151205368
 Energy and RMS force=   -13283.3714455016    0.1096377691E-01 after    744 LBFGS steps, step: 0.0064118254
 Energy and RMS force=   -13283.3715852963    0.6676764053E-02 after    745 LBFGS steps, step: 0.0010479834
 Energy and RMS force=   -13283.3718264035    0.5680641295E-02 after    746 LBFGS steps, step: 0.0017920632
 Energy and RMS force=   -13283.3720505831    0.6712547158E-02 after    747 LBFGS steps, step: 0.0043036376
 Energy and RMS force=   -13283.3724514344    0.1048843988E-01 after    748 LBFGS steps, step: 0.0116121137
 Energy and RMS force=   -13283.3726556692    0.1372507727E-01 after    749 LBFGS steps, step: 0.0152499859
 Energy and RMS force=   -13283.3729245622    0.6084752352E-02 after    750 LBFGS steps, step: 0.0007571138
 Energy and RMS force=   -13283.3731211798    0.6720892216E-02 after    751 LBFGS steps, step: 0.0021601904
 Energy and RMS force=   -13283.3733271422    0.7868182761E-02 after    752 LBFGS steps, step: 0.0043121517
 Energy and RMS force=   -13283.3736478269    0.1526653630E-01 after    753 LBFGS steps, step: 0.0099464908
 Energy and RMS force=   -13283.3739776652    0.7223642465E-02 after    754 LBFGS steps, step: 0.0101134937
 Energy and RMS force=   -13283.3741678389    0.6349396669E-02 after    755 LBFGS steps, step: 0.0039283749
 Energy and RMS force=   -13283.3743440926    0.7154289254E-02 after    756 LBFGS steps, step: 0.0040351221
 Energy and RMS force=   -13283.3745703715    0.1177977917E-01 after    757 LBFGS steps, step: 0.0053645665
 Energy and RMS force=   -13283.3748810778    0.9476655610E-02 after    758 LBFGS steps, step: 0.0092278101
 Energy and RMS force=   -13283.3751211895    0.1270860159E-01 after    759 LBFGS steps, step: 0.0072554410
 Energy and RMS force=   -13283.3753000208    0.1100228934E-01 after    760 LBFGS steps, step: 0.0037974739
 Energy and RMS force=   -13283.3755360081    0.1294739746E-01 after    761 LBFGS steps, step: 0.0058800720
 Energy and RMS force=   -13283.3756791338    0.7407432752E-02 after    762 LBFGS steps, step: 0.0035507383
 Energy and RMS force=   -13283.3758064768    0.7298718555E-02 after    763 LBFGS steps, step: 0.0032111364
 Energy and RMS force=   -13283.3759645623    0.1085354180E-01 after    764 LBFGS steps, step: 0.0045654883
 Energy and RMS force=   -13283.3761269520    0.1086523726E-01 after    765 LBFGS steps, step: 0.0047360458
 Energy and RMS force=   -13283.3764196299    0.7445035919E-02 after    766 LBFGS steps, step: 0.0082580101
 Energy and RMS force=   -13283.3767117446    0.6064760083E-02 after    767 LBFGS steps, step: 0.0095499764
 Energy and RMS force=   -13283.3768742856    0.1504059975E-01 after    768 LBFGS steps, step: 0.0068987582
 Energy and RMS force=   -13283.3769923957    0.9273014176E-02 after    769 LBFGS steps, step: 0.0009239365
 Energy and RMS force=   -13283.3771552864    0.6059833379E-02 after    770 LBFGS steps, step: 0.0020195779
 Energy and RMS force=   -13283.3772605875    0.7278017727E-02 after    771 LBFGS steps, step: 0.0026107102
 Energy and RMS force=   -13283.3774492865    0.1059018464E-01 after    772 LBFGS steps, step: 0.0072786802
 Energy and RMS force=   -13283.3776007333    0.1003560558E-01 after    773 LBFGS steps, step: 0.0051258541
 Energy and RMS force=   -13283.3778855065    0.8893072876E-02 after    774 LBFGS steps, step: 0.0107297681
 Energy and RMS force=   -13283.3780628074    0.1029423457E-01 after    775 LBFGS steps, step: 0.0076424359
 Energy and RMS force=   -13283.3781816897    0.7652197059E-02 after    776 LBFGS steps, step: 0.0010358857
 Energy and RMS force=   -13283.3783470536    0.7886047002E-02 after    777 LBFGS steps, step: 0.0015247011
 Energy and RMS force=   -13283.3785171177    0.7341433591E-02 after    778 LBFGS steps, step: 0.0039856156
 Energy and RMS force=   -13283.3787561316    0.7169889620E-02 after    779 LBFGS steps, step: 0.0091987042
 Energy and RMS force=   -13283.3789437227    0.1021875104E-01 after    780 LBFGS steps, step: 0.0080782414
 Energy and RMS force=   -13283.3791400711    0.1139477741E-01 after    781 LBFGS steps, step: 0.0099783313
 Energy and RMS force=   -13283.3792720888    0.7343757436E-02 after    782 LBFGS steps, step: 0.0036145318
 Energy and RMS force=   -13283.3793693881    0.9069624911E-02 after    783 LBFGS steps, step: 0.0010110707
 Energy and RMS force=   -13283.3795003577    0.1018578215E-01 after    784 LBFGS steps, step: 0.0016566764
 Energy and RMS force=   -13283.3796377137    0.8357591024E-02 after    785 LBFGS steps, step: 0.0029072196
 Energy and RMS force=   -13283.3798305978    0.7624669518E-02 after    786 LBFGS steps, step: 0.0077979635
 Energy and RMS force=   -13283.3799632402    0.1196780109E-01 after    787 LBFGS steps, step: 0.0076736782
 Energy and RMS force=   -13283.3800616839    0.8066625907E-02 after    788 LBFGS steps, step: 0.0025353171
 Energy and RMS force=   -13283.3801848874    0.6502789552E-02 after    789 LBFGS steps, step: 0.0040720699
 Energy and RMS force=   -13283.3802790880    0.6107195727E-02 after    790 LBFGS steps, step: 0.0026274217
 Energy and RMS force=   -13283.3804552412    0.6769381845E-02 after    791 LBFGS steps, step: 0.0054668316
 Energy and RMS force=   -13283.3805950429    0.7389898494E-02 after    792 LBFGS steps, step: 0.0041502395
 Energy and RMS force=   -13283.3808069841    0.6644419626E-02 after    793 LBFGS steps, step: 0.0076314889
 Energy and RMS force=   -13283.3809296421    0.4582521683E-02 after    794 LBFGS steps, step: 0.0044692015
 Energy and RMS force=   -13283.3809296421    0.4582521683E-02 after    794 LBFGS steps
Qu          3 E=   -13283.3809296421 steps=  794 RMS= 0.45825E-02 Markov E=    -13293.64671     t=     1098.4
 HBONDMATRIX> New group found, creating group    2
 HBONDMATRIX> New group so step auto-accepted
=== PRE-TAKESTEP COORDS ENERGY ===
Energy =    -13283.3809296421
=== PRE-TAKESTEP COORDSO ENERGY ===
Energy =    -13283.3809296421
=== POST-TAKESTEP COORDS ENERGY ===
Energy =    -13283.3809296421
=== POST-TAKESTEP COORDSO ENERGY ===
Energy =    -13283.3809296421
 GROUPROTATION> Rotating group NH2 by     52.96191361209665     
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13271.2646281736    0.4957267799     after      0 LBFGS steps
 energy increased from    -13271.2646281736 to    -13260.9697459409 decreasing step to         0.0100000000
 Energy and RMS force=   -13271.4834510595     10.95017433     after      1 LBFGS steps, step: 0.0100000000
 Energy and RMS force=   -13271.7836849744     4.555535948     after      2 LBFGS steps, step: 0.0156808432
 energy increased from    -13271.7836849744 to    -13271.7739106402 decreasing step to         0.0007106645
 Energy and RMS force=   -13271.7946182053     3.781078976     after      3 LBFGS steps, step: 0.0007106645
 Energy and RMS force=   -13271.8195936504    0.7533022104     after      4 LBFGS steps, step: 0.0047640823
 energy increased from    -13271.8195936504 to    -13271.8194249980 decreasing step to         0.0000055221
 Energy and RMS force=   -13271.8197489236    0.6004107621     after      5 LBFGS steps, step: 0.0000055221
 Energy and RMS force=   -13271.8201902740    0.4096062338     after      6 LBFGS steps, step: 0.0000539106
 Energy and RMS force=   -13271.8204793090    0.5703810466     after      7 LBFGS steps, step: 0.0000198716
 Energy and RMS force=   -13271.8221679115     1.413321717     after      8 LBFGS steps, step: 0.0001050747
 Energy and RMS force=   -13271.8256612086     2.553832249     after      9 LBFGS steps, step: 0.0002461179
 Energy and RMS force=   -13271.8355852112     4.577845456     after     10 LBFGS steps, step: 0.0007879089
 Energy and RMS force=   -13271.8597721281     7.562171425     after     11 LBFGS steps, step: 0.0020927198
 Energy and RMS force=   -13271.9182324700     11.73356888     after     12 LBFGS steps, step: 0.0053982349
 Energy and RMS force=   -13272.0387168740     15.92445518     after     13 LBFGS steps, step: 0.0118797926
 Energy and RMS force=   -13272.2220363753     16.45055552     after     14 LBFGS steps, step: 0.0197002838
 Energy and RMS force=   -13272.4300447017     11.41138623     after     15 LBFGS steps, step: 0.0219128206
 Energy and RMS force=   -13272.5572116165     1.972025333     after     16 LBFGS steps, step: 0.0150209896
 Energy and RMS force=   -13272.5803489950     2.338743663     after     17 LBFGS steps, step: 0.0011376893
 Energy and RMS force=   -13272.5895002809     3.441107356     after     18 LBFGS steps, step: 0.0018312083
 Energy and RMS force=   -13272.6024619979     3.692654181     after     19 LBFGS steps, step: 0.0015769558
 Energy and RMS force=   -13272.6535443130     3.658642232     after     20 LBFGS steps, step: 0.0031470813
 Energy and RMS force=   -13272.8727230315     3.992187696     after     21 LBFGS steps, step: 0.0203935727
 Energy and RMS force=   -13272.9738947658     8.523907820     after     22 LBFGS steps, step: 0.0282188897
 Energy and RMS force=   -13273.0753028567     1.543479609     after     23 LBFGS steps, step: 0.0072891749
 Energy and RMS force=   -13273.1027177132     1.073641630     after     24 LBFGS steps, step: 0.0054953074
 Energy and RMS force=   -13273.1070689031    0.8673806610     after     25 LBFGS steps, step: 0.0011689023
 Energy and RMS force=   -13273.1144416372    0.6392476967     after     26 LBFGS steps, step: 0.0008272930
 Energy and RMS force=   -13273.1335822437     1.926340934     after     27 LBFGS steps, step: 0.0015508735
 Energy and RMS force=   -13273.1581908022     3.743074701     after     28 LBFGS steps, step: 0.0019268000
 Energy and RMS force=   -13273.2072509867     6.369009100     after     29 LBFGS steps, step: 0.0042856405
 Energy and RMS force=   -13273.2779311032     8.239675385     after     30 LBFGS steps, step: 0.0073999831
 Energy and RMS force=   -13273.3639926955     7.661646514     after     31 LBFGS steps, step: 0.0117769474
 Energy and RMS force=   -13273.4374837164     4.242924952     after     32 LBFGS steps, step: 0.0129193454
 Energy and RMS force=   -13273.4749746405     1.073531463     after     33 LBFGS steps, step: 0.0100661155
 Energy and RMS force=   -13273.4844525759     2.263066011     after     34 LBFGS steps, step: 0.0027627796
 Energy and RMS force=   -13273.4947308908     3.374077937     after     35 LBFGS steps, step: 0.0022408383
 Energy and RMS force=   -13273.5157793155     4.624566580     after     36 LBFGS steps, step: 0.0034976350
 Energy and RMS force=   -13273.5608819271     5.831090179     after     37 LBFGS steps, step: 0.0065778487
 Energy and RMS force=   -13273.6310563786     5.711987755     after     38 LBFGS steps, step: 0.0099270203
 Energy and RMS force=   -13273.7078359471     3.359719598     after     39 LBFGS steps, step: 0.0105714460
 Energy and RMS force=   -13273.7457436082    0.6361121670     after     40 LBFGS steps, step: 0.0061647259
 Energy and RMS force=   -13273.7543497364     1.501132839     after     41 LBFGS steps, step: 0.0022945399
 Energy and RMS force=   -13273.7627367028     2.290423768     after     42 LBFGS steps, step: 0.0018493904
 Energy and RMS force=   -13273.7814539769     3.260186656     after     43 LBFGS steps, step: 0.0020218179
 Energy and RMS force=   -13273.8231987264     4.291277878     after     44 LBFGS steps, step: 0.0031988825
 Energy and RMS force=   -13273.8929094760     4.486511661     after     45 LBFGS steps, step: 0.0088460545
 Energy and RMS force=   -13274.0279709172     3.853618883     after     46 LBFGS steps, step: 0.0190850047
 Energy and RMS force=   -13274.2854333683     1.149054652     after     47 LBFGS steps, step: 0.0474453169
 Energy and RMS force=   -13274.4346232964     2.309618379     after     48 LBFGS steps, step: 0.0330515252
 Energy and RMS force=   -13274.5300080151     3.688829705     after     49 LBFGS steps, step: 0.0200912004
 Energy and RMS force=   -13274.5926412534     3.131857278     after     50 LBFGS steps, step: 0.0075292559
 Energy and RMS force=   -13274.6630503808     1.326980955     after     51 LBFGS steps, step: 0.0059444361
 Energy and RMS force=   -13274.7136114195     1.609206428     after     52 LBFGS steps, step: 0.0061950142
 Energy and RMS force=   -13274.7411225777     2.805099908     after     53 LBFGS steps, step: 0.0033064580
 Energy and RMS force=   -13274.7989763181     4.299003148     after     54 LBFGS steps, step: 0.0067246398
 Energy and RMS force=   -13274.8875343332     5.012072995     after     55 LBFGS steps, step: 0.0136246888
 Energy and RMS force=   -13275.0254036150     4.171433867     after     56 LBFGS steps, step: 0.0266330141
 Energy and RMS force=   -13275.1641194498     1.705916339     after     57 LBFGS steps, step: 0.0328104718
 Energy and RMS force=   -13275.2394420877     1.487883916     after     58 LBFGS steps, step: 0.0226792526
 Energy and RMS force=   -13275.2711997556     2.591550302     after     59 LBFGS steps, step: 0.0092823764
 Energy and RMS force=   -13275.3177200265     3.353398198     after     60 LBFGS steps, step: 0.0079543436
 Energy and RMS force=   -13275.3938704046     3.292320178     after     61 LBFGS steps, step: 0.0119551869
 Energy and RMS force=   -13275.5518643263     2.462766384     after     62 LBFGS steps, step: 0.0233900758
 Energy and RMS force=   -13275.6809312415     1.577199376     after     63 LBFGS steps, step: 0.0310750252
 Energy and RMS force=   -13275.7303761661     2.279935751     after     64 LBFGS steps, step: 0.0098684371
 Energy and RMS force=   -13275.7818536741     2.234363561     after     65 LBFGS steps, step: 0.0051466358
 Energy and RMS force=   -13275.9194703970     2.010636070     after     66 LBFGS steps, step: 0.0130156041
 Energy and RMS force=   -13276.1578372052     1.760952241     after     67 LBFGS steps, step: 0.0470762961
 Energy and RMS force=   -13276.2681519526     2.553240036     after     68 LBFGS steps, step: 0.0208671688
 Energy and RMS force=   -13276.3844311319     2.480030244     after     69 LBFGS steps, step: 0.0227823477
 Energy and RMS force=   -13276.4641221212     1.653193859     after     70 LBFGS steps, step: 0.0083376530
 Energy and RMS force=   -13276.5338343791    0.9978984221     after     71 LBFGS steps, step: 0.0087668151
 Energy and RMS force=   -13276.5755521439     1.658415627     after     72 LBFGS steps, step: 0.0096713823
 Energy and RMS force=   -13276.6138281619     2.325547326     after     73 LBFGS steps, step: 0.0053379104
 Energy and RMS force=   -13276.6910095941     2.855526724     after     74 LBFGS steps, step: 0.0082231708
 Energy and RMS force=   -13276.8036933483     2.528363376     after     75 LBFGS steps, step: 0.0171992253
 Energy and RMS force=   -13276.9363607216     1.327633287     after     76 LBFGS steps, step: 0.0198623849
 Energy and RMS force=   -13277.0376276649     1.081754574     after     77 LBFGS steps, step: 0.0276246744
 Energy and RMS force=   -13277.0945797194     2.020617326     after     78 LBFGS steps, step: 0.0077322223
 Energy and RMS force=   -13277.1770299730     2.774548720     after     79 LBFGS steps, step: 0.0182859518
 Energy and RMS force=   -13277.3063934203     2.772045576     after     80 LBFGS steps, step: 0.0110361576
 Energy and RMS force=   -13277.5490396193     1.860310128     after     81 LBFGS steps, step: 0.0366952085
 Energy and RMS force=   -13277.7220892522     1.186541651     after     82 LBFGS steps, step: 0.0267187760
 Energy and RMS force=   -13277.7798871974     1.053698605     after     83 LBFGS steps, step: 0.0136756092
 Energy and RMS force=   -13277.8255329991     1.395413648     after     84 LBFGS steps, step: 0.0038212725
 Energy and RMS force=   -13277.9248500475     1.329033643     after     85 LBFGS steps, step: 0.0141239865
 Energy and RMS force=   -13278.1134130395     6.266613684     after     86 LBFGS steps, step: 0.0341554905
 Energy and RMS force=   -13278.2297760301     2.464289679     after     87 LBFGS steps, step: 0.0266270024
 Energy and RMS force=   -13278.2815899937    0.8402959977     after     88 LBFGS steps, step: 0.0067997745
 Energy and RMS force=   -13278.3087906438    0.7764481832     after     89 LBFGS steps, step: 0.0085902443
 Energy and RMS force=   -13278.3813560823     1.065144870     after     90 LBFGS steps, step: 0.0116395680
 Energy and RMS force=   -13278.4674757077    0.9565276766     after     91 LBFGS steps, step: 0.0187304207
 Energy and RMS force=   -13278.5942282648    0.9404138943     after     92 LBFGS steps, step: 0.0203016399
 Energy and RMS force=   -13278.9570384561     1.052715643     after     93 LBFGS steps, step: 0.0718652240
 Energy and RMS force=   -13279.1565088931    0.7965661173     after     94 LBFGS steps, step: 0.0407519133
 Energy and RMS force=   -13279.2411597473    0.6902179820     after     95 LBFGS steps, step: 0.0273144459
 Energy and RMS force=   -13279.2966565603    0.6564486679     after     96 LBFGS steps, step: 0.0086424750
 Energy and RMS force=   -13279.4843753977     1.014125071     after     97 LBFGS steps, step: 0.0352771356
 Energy and RMS force=   -13279.8390316965    0.7741977158     after     98 LBFGS steps, step: 0.0637499134
 Energy and RMS force=   -13280.1473935183     1.837290389     after     99 LBFGS steps, step: 0.0577349963
 Energy and RMS force=   -13280.3418160588    0.8059445217     after    100 LBFGS steps, step: 0.0344399460
 Energy and RMS force=   -13280.3986227411    0.5132681230     after    101 LBFGS steps, step: 0.0243759499
 Energy and RMS force=   -13280.4863673171    0.7022900577     after    102 LBFGS steps, step: 0.0134132960
 Energy and RMS force=   -13280.6081399713     1.328609415     after    103 LBFGS steps, step: 0.0228966965
 Energy and RMS force=   -13280.7093558227     1.015320757     after    104 LBFGS steps, step: 0.0201269687
 Energy and RMS force=   -13280.8185933372    0.6765424332     after    105 LBFGS steps, step: 0.0222969137
 Energy and RMS force=   -13280.9122339121    0.6195694154     after    106 LBFGS steps, step: 0.0158957397
 Energy and RMS force=   -13280.9625182656    0.6814125225     after    107 LBFGS steps, step: 0.0089121793
 Energy and RMS force=   -13281.0162050074    0.6741663741     after    108 LBFGS steps, step: 0.0056074680
 Energy and RMS force=   -13281.2018680640    0.7894432125     after    109 LBFGS steps, step: 0.0302456030
 Energy and RMS force=   -13281.3007795443    0.3855846681     after    110 LBFGS steps, step: 0.0203034057
 Energy and RMS force=   -13281.3401237963    0.3622469770     after    111 LBFGS steps, step: 0.0142913122
 Energy and RMS force=   -13281.3796578604    0.3265998860     after    112 LBFGS steps, step: 0.0074610621
 Energy and RMS force=   -13281.4389383401    0.3338986650     after    113 LBFGS steps, step: 0.0184497694
 Energy and RMS force=   -13281.5106226026    0.3338154358     after    114 LBFGS steps, step: 0.0141742185
 Energy and RMS force=   -13281.6052765414    0.3418423187     after    115 LBFGS steps, step: 0.0248934550
 Energy and RMS force=   -13281.6837397044    0.4207723956     after    116 LBFGS steps, step: 0.0188273397
 Energy and RMS force=   -13281.7566634692    0.5519269919     after    117 LBFGS steps, step: 0.0195121461
 Energy and RMS force=   -13281.8082497241    0.3344534904     after    118 LBFGS steps, step: 0.0122544108
 Energy and RMS force=   -13281.8493539272    0.3116182429     after    119 LBFGS steps, step: 0.0094876822
 Energy and RMS force=   -13281.9111129544    0.4002498734     after    120 LBFGS steps, step: 0.0152862451
 Energy and RMS force=   -13281.9669866406    0.2105457435     after    121 LBFGS steps, step: 0.0206763056
 Energy and RMS force=   -13281.9898849798    0.2822693938     after    122 LBFGS steps, step: 0.0083866827
 Energy and RMS force=   -13282.0218352071    0.2325452202     after    123 LBFGS steps, step: 0.0120652515
 Energy and RMS force=   -13282.0560835708    0.2951265968     after    124 LBFGS steps, step: 0.0110131781
 Energy and RMS force=   -13282.1152978141    0.3421878186     after    125 LBFGS steps, step: 0.0218917406
 Energy and RMS force=   -13282.1461402287    0.2726018474     after    126 LBFGS steps, step: 0.0132824825
 Energy and RMS force=   -13282.1696351040    0.2451124779     after    127 LBFGS steps, step: 0.0086352767
 Energy and RMS force=   -13282.2037950435    0.3372643130     after    128 LBFGS steps, step: 0.0113154572
 Energy and RMS force=   -13282.2551222931    0.2512116742     after    129 LBFGS steps, step: 0.0203449813
 Energy and RMS force=   -13282.2807748017    0.2637536386     after    130 LBFGS steps, step: 0.0107416708
 Energy and RMS force=   -13282.3049755970    0.2178328906     after    131 LBFGS steps, step: 0.0110135239
 Energy and RMS force=   -13282.3331071544    0.2468487331     after    132 LBFGS steps, step: 0.0099300155
 Energy and RMS force=   -13282.3803915418    0.3312434637     after    133 LBFGS steps, step: 0.0192561532
 Energy and RMS force=   -13282.3999051709    0.1707165857     after    134 LBFGS steps, step: 0.0093555175
 Energy and RMS force=   -13282.4108006947    0.1740898023     after    135 LBFGS steps, step: 0.0044623877
 Energy and RMS force=   -13282.4335878361    0.2448334773     after    136 LBFGS steps, step: 0.0077788967
 Energy and RMS force=   -13282.4726133917    0.1956016751     after    137 LBFGS steps, step: 0.0181099106
 Energy and RMS force=   -13282.5028808600    0.2757466810     after    138 LBFGS steps, step: 0.0125249871
 Energy and RMS force=   -13282.5510360023    0.1753715101     after    139 LBFGS steps, step: 0.0254362138
 Energy and RMS force=   -13282.5847371283    0.2514510773     after    140 LBFGS steps, step: 0.0137814241
 Energy and RMS force=   -13282.6410564603    0.1911687246     after    141 LBFGS steps, step: 0.0280432473
 Energy and RMS force=   -13282.6653408921    0.2349196110     after    142 LBFGS steps, step: 0.0108013956
 Energy and RMS force=   -13282.6926483330    0.1997215413     after    143 LBFGS steps, step: 0.0145155422
 Energy and RMS force=   -13282.7281228533    0.1669245537     after    144 LBFGS steps, step: 0.0163601218
 Energy and RMS force=   -13282.7780155120    0.2690123147     after    145 LBFGS steps, step: 0.0338764752
 Energy and RMS force=   -13282.8003167222    0.4609563562     after    146 LBFGS steps, step: 0.0150300057
 Energy and RMS force=   -13282.8106097629    0.2554450444     after    147 LBFGS steps, step: 0.0028476096
 Energy and RMS force=   -13282.8232166677    0.1446338797     after    148 LBFGS steps, step: 0.0046867515
 Energy and RMS force=   -13282.8293493261    0.1352166134     after    149 LBFGS steps, step: 0.0050016806
 Energy and RMS force=   -13282.8501388661    0.2002217471     after    150 LBFGS steps, step: 0.0131235335
 Energy and RMS force=   -13282.8774250640    0.1668678824     after    151 LBFGS steps, step: 0.0216682233
 Energy and RMS force=   -13282.9045377388    0.1719285731     after    152 LBFGS steps, step: 0.0185542485
 Energy and RMS force=   -13282.9261647412    0.4817198319     after    153 LBFGS steps, step: 0.0312247183
 Energy and RMS force=   -13282.9438322756    0.1400956003     after    154 LBFGS steps, step: 0.0069755162
 Energy and RMS force=   -13282.9509239549    0.1174197742     after    155 LBFGS steps, step: 0.0039750730
 Energy and RMS force=   -13282.9585579945    0.1354258935     after    156 LBFGS steps, step: 0.0028389576
 Energy and RMS force=   -13282.9811864060    0.1808916372     after    157 LBFGS steps, step: 0.0142218862
 Energy and RMS force=   -13283.0096984449    0.1581746086     after    158 LBFGS steps, step: 0.0216272113
 Energy and RMS force=   -13283.0467334122    0.4230618771     after    159 LBFGS steps, step: 0.0365895423
 Energy and RMS force=   -13283.0725239272    0.2120963467     after    160 LBFGS steps, step: 0.0230700075
 Energy and RMS force=   -13283.0854303132    0.1127642861     after    161 LBFGS steps, step: 0.0091072786
 Energy and RMS force=   -13283.0932859472    0.1095924758     after    162 LBFGS steps, step: 0.0043757758
 Energy and RMS force=   -13283.1022634808    0.1244638406     after    163 LBFGS steps, step: 0.0049692842
 Energy and RMS force=   -13283.1189437900    0.1411496439     after    164 LBFGS steps, step: 0.0119781555
 Energy and RMS force=   -13283.1401211301    0.1326072177     after    165 LBFGS steps, step: 0.0224668369
 Energy and RMS force=   -13283.1487041217    0.1092408490     after    166 LBFGS steps, step: 0.0106139935
 Energy and RMS force=   -13283.1533107539    0.7771925165E-01 after    167 LBFGS steps, step: 0.0054856519
 Energy and RMS force=   -13283.1576817126    0.7715152589E-01 after    168 LBFGS steps, step: 0.0038200586
 Energy and RMS force=   -13283.1677267772    0.2484909729     after    169 LBFGS steps, step: 0.0086102396
 Energy and RMS force=   -13283.1739370666    0.1276761499     after    170 LBFGS steps, step: 0.0049685137
 Energy and RMS force=   -13283.1782637458    0.8639805924E-01 after    171 LBFGS steps, step: 0.0040667774
 Energy and RMS force=   -13283.1815254060    0.7707241114E-01 after    172 LBFGS steps, step: 0.0024695453
 Energy and RMS force=   -13283.1892538337    0.1203396154     after    173 LBFGS steps, step: 0.0069988670
 Energy and RMS force=   -13283.1975009225    0.9511694233E-01 after    174 LBFGS steps, step: 0.0093597829
 Energy and RMS force=   -13283.2051882625    0.1073517622     after    175 LBFGS steps, step: 0.0098336819
 Energy and RMS force=   -13283.2115262067    0.1515509821     after    176 LBFGS steps, step: 0.0077307786
 Energy and RMS force=   -13283.2156749625    0.1241423657     after    177 LBFGS steps, step: 0.0052806788
 Energy and RMS force=   -13283.2196413340    0.9051052560E-01 after    178 LBFGS steps, step: 0.0032857916
 Energy and RMS force=   -13283.2266564399    0.9357640883E-01 after    179 LBFGS steps, step: 0.0071515305
 Energy and RMS force=   -13283.2309326262    0.1038142572     after    180 LBFGS steps, step: 0.0048888599
 Energy and RMS force=   -13283.2381715166    0.1123520890     after    181 LBFGS steps, step: 0.0092122022
 Energy and RMS force=   -13283.2455340909    0.5831255923E-01 after    182 LBFGS steps, step: 0.0099960406
 Energy and RMS force=   -13283.2504411530    0.6109583984E-01 after    183 LBFGS steps, step: 0.0083841584
 Energy and RMS force=   -13283.2558231545    0.1746988714     after    184 LBFGS steps, step: 0.0062728328
 Energy and RMS force=   -13283.2604597935    0.1123643150     after    185 LBFGS steps, step: 0.0074799310
 Energy and RMS force=   -13283.2624740575    0.4557055019E-01 after    186 LBFGS steps, step: 0.0023489131
 Energy and RMS force=   -13283.2648166066    0.1201718375     after    187 LBFGS steps, step: 0.0032545856
 Energy and RMS force=   -13283.2660604714    0.1320293218     after    188 LBFGS steps, step: 0.0020889893
 Energy and RMS force=   -13283.2705373551    0.1395393986     after    189 LBFGS steps, step: 0.0069729374
 Energy and RMS force=   -13283.2761081293    0.1328150409     after    190 LBFGS steps, step: 0.0120937838
 Energy and RMS force=   -13283.2801261220    0.6987556644E-01 after    191 LBFGS steps, step: 0.0053692414
 Energy and RMS force=   -13283.2831653494    0.8495138031E-01 after    192 LBFGS steps, step: 0.0050213449
 Energy and RMS force=   -13283.2845220228    0.8490538619E-01 after    193 LBFGS steps, step: 0.0020507078
 Energy and RMS force=   -13283.2881364422    0.5395703312E-01 after    194 LBFGS steps, step: 0.0059311245
 Energy and RMS force=   -13283.2912185285    0.3960951420E-01 after    195 LBFGS steps, step: 0.0066854773
 Energy and RMS force=   -13283.2934157541    0.6677705318E-01 after    196 LBFGS steps, step: 0.0047917023
 Energy and RMS force=   -13283.2958326266    0.5325742099E-01 after    197 LBFGS steps, step: 0.0053920146
 Energy and RMS force=   -13283.2982816142    0.6552280791E-01 after    198 LBFGS steps, step: 0.0046510881
 Energy and RMS force=   -13283.3012889121    0.7269274555E-01 after    199 LBFGS steps, step: 0.0062132084
 Energy and RMS force=   -13283.3025796346    0.5352519478E-01 after    200 LBFGS steps, step: 0.0027534320
 Energy and RMS force=   -13283.3038537794    0.5421313987E-01 after    201 LBFGS steps, step: 0.0021960336
 Energy and RMS force=   -13283.3075409058    0.9806148381E-01 after    202 LBFGS steps, step: 0.0074109127
 Energy and RMS force=   -13283.3099779376    0.4982040754E-01 after    203 LBFGS steps, step: 0.0071678400
 Energy and RMS force=   -13283.3110673913    0.4248625742E-01 after    204 LBFGS steps, step: 0.0024993864
 Energy and RMS force=   -13283.3138344001    0.5324053772E-01 after    205 LBFGS steps, step: 0.0061721743
 Energy and RMS force=   -13283.3163124458    0.4358039596E-01 after    206 LBFGS steps, step: 0.0065682743
 Energy and RMS force=   -13283.3192974364    0.8761818924E-01 after    207 LBFGS steps, step: 0.0076407844
 Energy and RMS force=   -13283.3219364041    0.4668183417E-01 after    208 LBFGS steps, step: 0.0075598103
 Energy and RMS force=   -13283.3233905892    0.4289783572E-01 after    209 LBFGS steps, step: 0.0038210326
 Energy and RMS force=   -13283.3260294659    0.9166987304E-01 after    210 LBFGS steps, step: 0.0058111319
 Energy and RMS force=   -13283.3293016633    0.1108646126     after    211 LBFGS steps, step: 0.0096817137
 Energy and RMS force=   -13283.3317521670    0.5634269727E-01 after    212 LBFGS steps, step: 0.0080477232
 Energy and RMS force=   -13283.3330818085    0.4571413820E-01 after    213 LBFGS steps, step: 0.0027296265
 Energy and RMS force=   -13283.3352540574    0.9423368894E-01 after    214 LBFGS steps, step: 0.0053539456
 Energy and RMS force=   -13283.3362104185    0.7352262115E-01 after    215 LBFGS steps, step: 0.0031629354
 Energy and RMS force=   -13283.3373096875    0.4045855912E-01 after    216 LBFGS steps, step: 0.0031089452
 Energy and RMS force=   -13283.3384676896    0.4155742363E-01 after    217 LBFGS steps, step: 0.0044812253
 Energy and RMS force=   -13283.3391819147    0.5462418504E-01 after    218 LBFGS steps, step: 0.0023248145
 Energy and RMS force=   -13283.3405683676    0.5389387751E-01 after    219 LBFGS steps, step: 0.0044493052
 Energy and RMS force=   -13283.3426943871    0.8033238184E-01 after    220 LBFGS steps, step: 0.0065961469
 Energy and RMS force=   -13283.3446408172    0.4728991459E-01 after    221 LBFGS steps, step: 0.0076223172
 Energy and RMS force=   -13283.3452871225    0.3622088862E-01 after    222 LBFGS steps, step: 0.0018098004
 Energy and RMS force=   -13283.3461618500    0.4554632166E-01 after    223 LBFGS steps, step: 0.0022855195
 Energy and RMS force=   -13283.3474543136    0.3994490125E-01 after    224 LBFGS steps, step: 0.0034455929
 Energy and RMS force=   -13283.3487223052    0.3790658821E-01 after    225 LBFGS steps, step: 0.0047116486
 Energy and RMS force=   -13283.3506203923    0.5060044241E-01 after    226 LBFGS steps, step: 0.0069865567
 Energy and RMS force=   -13283.3518796783    0.2049815349E-01 after    227 LBFGS steps, step: 0.0060282829
 Energy and RMS force=   -13283.3523628634    0.2308340837E-01 after    228 LBFGS steps, step: 0.0017585423
 Energy and RMS force=   -13283.3534840464    0.5621848915E-01 after    229 LBFGS steps, step: 0.0036169011
 Energy and RMS force=   -13283.3549473026    0.7542040257E-01 after    230 LBFGS steps, step: 0.0058592066
 Energy and RMS force=   -13283.3564247708    0.3334374339E-01 after    231 LBFGS steps, step: 0.0057115023
 Energy and RMS force=   -13283.3580925622    0.5335031850E-01 after    232 LBFGS steps, step: 0.0082793979
 Energy and RMS force=   -13283.3586514332    0.4277330920E-01 after    233 LBFGS steps, step: 0.0021199930
 Energy and RMS force=   -13283.3597451122    0.4067900543E-01 after    234 LBFGS steps, step: 0.0036568047
 Energy and RMS force=   -13283.3615346464    0.4168122675E-01 after    235 LBFGS steps, step: 0.0068671994
 Energy and RMS force=   -13283.3632620694    0.4613389168E-01 after    236 LBFGS steps, step: 0.0086835231
 Energy and RMS force=   -13283.3647777537    0.4751112024E-01 after    237 LBFGS steps, step: 0.0072345510
 Energy and RMS force=   -13283.3658312965    0.2574645708E-01 after    238 LBFGS steps, step: 0.0051584233
 Energy and RMS force=   -13283.3661635773    0.2301548037E-01 after    239 LBFGS steps, step: 0.0010241159
 Energy and RMS force=   -13283.3664864065    0.2649331544E-01 after    240 LBFGS steps, step: 0.0007867090
 Energy and RMS force=   -13283.3675598061    0.3924955574E-01 after    241 LBFGS steps, step: 0.0038675125
 Energy and RMS force=   -13283.3685847606    0.2358156905E-01 after    242 LBFGS steps, step: 0.0056687459
 Energy and RMS force=   -13283.3691849229    0.2915825010E-01 after    243 LBFGS steps, step: 0.0039171199
 Energy and RMS force=   -13283.3696104526    0.1853944729E-01 after    244 LBFGS steps, step: 0.0031181435
 Energy and RMS force=   -13283.3698604171    0.2095661894E-01 after    245 LBFGS steps, step: 0.0014564688
 Energy and RMS force=   -13283.3705142263    0.3687396764E-01 after    246 LBFGS steps, step: 0.0030703109
 Energy and RMS force=   -13283.3712260920    0.2862249435E-01 after    247 LBFGS steps, step: 0.0039557571
 Energy and RMS force=   -13283.3716056043    0.1771599610E-01 after    248 LBFGS steps, step: 0.0017075691
 Energy and RMS force=   -13283.3719806633    0.1379629683E-01 after    249 LBFGS steps, step: 0.0017990828
 Energy and RMS force=   -13283.3722429633    0.1647872385E-01 after    250 LBFGS steps, step: 0.0013403835
 Energy and RMS force=   -13283.3725612197    0.1962034337E-01 after    251 LBFGS steps, step: 0.0019492199
 Energy and RMS force=   -13283.3729329203    0.3539922919E-01 after    252 LBFGS steps, step: 0.0037051014
 Energy and RMS force=   -13283.3733219302    0.2006443023E-01 after    253 LBFGS steps, step: 0.0015748150
 Energy and RMS force=   -13283.3736201538    0.1090987990E-01 after    254 LBFGS steps, step: 0.0016657402
 Energy and RMS force=   -13283.3737671202    0.1263263558E-01 after    255 LBFGS steps, step: 0.0009444464
 Energy and RMS force=   -13283.3741244787    0.1604488468E-01 after    256 LBFGS steps, step: 0.0023155236
 Energy and RMS force=   -13283.3745517745    0.2616986518E-01 after    257 LBFGS steps, step: 0.0034002221
 Energy and RMS force=   -13283.3747520329    0.1921059054E-01 after    258 LBFGS steps, step: 0.0020193601
 Energy and RMS force=   -13283.3749229322    0.1147177073E-01 after    259 LBFGS steps, step: 0.0011593172
 Energy and RMS force=   -13283.3751761107    0.1347307053E-01 after    260 LBFGS steps, step: 0.0018965900
 Energy and RMS force=   -13283.3753540875    0.1587026861E-01 after    261 LBFGS steps, step: 0.0014041934
 Energy and RMS force=   -13283.3756038875    0.1306304964E-01 after    262 LBFGS steps, step: 0.0020953119
 Energy and RMS force=   -13283.3758519038    0.1268504170E-01 after    263 LBFGS steps, step: 0.0024698625
 Energy and RMS force=   -13283.3760303870    0.1271526308E-01 after    264 LBFGS steps, step: 0.0014801949
 Energy and RMS force=   -13283.3762133903    0.1429320671E-01 after    265 LBFGS steps, step: 0.0015892629
 Energy and RMS force=   -13283.3764058979    0.1593444310E-01 after    266 LBFGS steps, step: 0.0015484825
 Energy and RMS force=   -13283.3766892929    0.1065863589E-01 after    267 LBFGS steps, step: 0.0027958062
 Energy and RMS force=   -13283.3768774550    0.1410218270E-01 after    268 LBFGS steps, step: 0.0018485318
 Energy and RMS force=   -13283.3770773538    0.1342321590E-01 after    269 LBFGS steps, step: 0.0022039081
 Energy and RMS force=   -13283.3772322483    0.1452136179E-01 after    270 LBFGS steps, step: 0.0013307347
 Energy and RMS force=   -13283.3775471136    0.1764623874E-01 after    271 LBFGS steps, step: 0.0029755475
 Energy and RMS force=   -13283.3777230274    0.9594836470E-02 after    272 LBFGS steps, step: 0.0019387204
 Energy and RMS force=   -13283.3778297260    0.1043548608E-01 after    273 LBFGS steps, step: 0.0011773596
 Energy and RMS force=   -13283.3779292215    0.1175314216E-01 after    274 LBFGS steps, step: 0.0009616836
 Energy and RMS force=   -13283.3780981929    0.1382362650E-01 after    275 LBFGS steps, step: 0.0016840898
 Energy and RMS force=   -13283.3782817444    0.1286087696E-01 after    276 LBFGS steps, step: 0.0021549022
 Energy and RMS force=   -13283.3784044499    0.8601004902E-02 after    277 LBFGS steps, step: 0.0016262245
 Energy and RMS force=   -13283.3785013948    0.1001888333E-01 after    278 LBFGS steps, step: 0.0011696309
 Energy and RMS force=   -13283.3786310711    0.1058057282E-01 after    279 LBFGS steps, step: 0.0014092814
 Energy and RMS force=   -13283.3788182907    0.1227668167E-01 after    280 LBFGS steps, step: 0.0021908914
 Energy and RMS force=   -13283.3789621940    0.9482449343E-02 after    281 LBFGS steps, step: 0.0019403776
 Energy and RMS force=   -13283.3790450331    0.7858867028E-02 after    282 LBFGS steps, step: 0.0010959965
 Energy and RMS force=   -13283.3791237752    0.8662858675E-02 after    283 LBFGS steps, step: 0.0008546064
 Energy and RMS force=   -13283.3792653953    0.9614023942E-02 after    284 LBFGS steps, step: 0.0015887976
 Energy and RMS force=   -13283.3794114806    0.9747740925E-02 after    285 LBFGS steps, step: 0.0019812088
 Energy and RMS force=   -13283.3795036312    0.7678513781E-02 after    286 LBFGS steps, step: 0.0013740756
 Energy and RMS force=   -13283.3795715575    0.7477864028E-02 after    287 LBFGS steps, step: 0.0009292358
 Energy and RMS force=   -13283.3796636702    0.8562098248E-02 after    288 LBFGS steps, step: 0.0010799336
 Energy and RMS force=   -13283.3798110573    0.8965288430E-02 after    289 LBFGS steps, step: 0.0019332744
 Energy and RMS force=   -13283.3799519216    0.1210080372E-01 after    290 LBFGS steps, step: 0.0020041300
 Energy and RMS force=   -13283.3800722236    0.7722947255E-02 after    291 LBFGS steps, step: 0.0019950472
 Energy and RMS force=   -13283.3801584696    0.7702459398E-02 after    292 LBFGS steps, step: 0.0011587906
 Energy and RMS force=   -13283.3802828017    0.8193743602E-02 after    293 LBFGS steps, step: 0.0017244423
 Energy and RMS force=   -13283.3803668023    0.7278285184E-02 after    294 LBFGS steps, step: 0.0012751307
 Energy and RMS force=   -13283.3804575263    0.8116202052E-02 after    295 LBFGS steps, step: 0.0013830264
 Energy and RMS force=   -13283.3805622278    0.6360273287E-02 after    296 LBFGS steps, step: 0.0017694726
 Energy and RMS force=   -13283.3806584860    0.1606910602E-01 after    297 LBFGS steps, step: 0.0017746354
 Energy and RMS force=   -13283.3807303903    0.1182280011E-01 after    298 LBFGS steps, step: 0.0010313191
 Energy and RMS force=   -13283.3808023732    0.6672368667E-02 after    299 LBFGS steps, step: 0.0010040726
 Energy and RMS force=   -13283.3808578598    0.5944801137E-02 after    300 LBFGS steps, step: 0.0008508648
 Energy and RMS force=   -13283.3809136175    0.7857083298E-02 after    301 LBFGS steps, step: 0.0009816043
 Energy and RMS force=   -13283.3809951112    0.1078294076E-01 after    302 LBFGS steps, step: 0.0013729657
 Energy and RMS force=   -13283.3811113865    0.7323131940E-02 after    303 LBFGS steps, step: 0.0023068015
 Energy and RMS force=   -13283.3811752375    0.6543261605E-02 after    304 LBFGS steps, step: 0.0013072450
 Energy and RMS force=   -13283.3812243019    0.6144832543E-02 after    305 LBFGS steps, step: 0.0008652098
 Energy and RMS force=   -13283.3812656274    0.7301568234E-02 after    306 LBFGS steps, step: 0.0005955817
 Energy and RMS force=   -13283.3813438230    0.8088753318E-02 after    307 LBFGS steps, step: 0.0012092224
 Energy and RMS force=   -13283.3814493578    0.9459851549E-02 after    308 LBFGS steps, step: 0.0022017343
 Energy and RMS force=   -13283.3814996633    0.6846835796E-02 after    309 LBFGS steps, step: 0.0012495846
 Energy and RMS force=   -13283.3815286739    0.7457887577E-02 after    310 LBFGS steps, step: 0.0006930769
 Energy and RMS force=   -13283.3815743468    0.8091779164E-02 after    311 LBFGS steps, step: 0.0007781781
 Energy and RMS force=   -13283.3816597748    0.1426980659E-01 after    312 LBFGS steps, step: 0.0023577775
 Energy and RMS force=   -13283.3817171697    0.5101519309E-02 after    313 LBFGS steps, step: 0.0006242380
 Energy and RMS force=   -13283.3817492153    0.5193000812E-02 after    314 LBFGS steps, step: 0.0005412777
 Energy and RMS force=   -13283.3817801800    0.6599032249E-02 after    315 LBFGS steps, step: 0.0005198444
 Energy and RMS force=   -13283.3818553843    0.6405883195E-02 after    316 LBFGS steps, step: 0.0016968258
 Energy and RMS force=   -13283.3819427285    0.1676144079E-01 after    317 LBFGS steps, step: 0.0018834305
 Energy and RMS force=   -13283.3820176007    0.1173921095E-01 after    318 LBFGS steps, step: 0.0021681631
 Energy and RMS force=   -13283.3820566978    0.5259725903E-02 after    319 LBFGS steps, step: 0.0007288181
 Energy and RMS force=   -13283.3821047650    0.1922679152E-01 after    320 LBFGS steps, step: 0.0010731600
 Energy and RMS force=   -13283.3821218379    0.1465768094E-01 after    321 LBFGS steps, step: 0.0003518584
 Energy and RMS force=   -13283.3821482510    0.5695405524E-02 after    322 LBFGS steps, step: 0.0006951156
 Energy and RMS force=   -13283.3821564224    0.8405474053E-02 after    323 LBFGS steps, step: 0.0002631456
 Energy and RMS force=   -13283.3821662350    0.1039702846E-01 after    324 LBFGS steps, step: 0.0002822593
 Energy and RMS force=   -13283.3821853909    0.1103470839E-01 after    325 LBFGS steps, step: 0.0004802024
 Energy and RMS force=   -13283.3822218984    0.1051998463E-01 after    326 LBFGS steps, step: 0.0009434606
 Energy and RMS force=   -13283.3822607523    0.7877653426E-02 after    327 LBFGS steps, step: 0.0010232594
 Energy and RMS force=   -13283.3823020414    0.5152840737E-02 after    328 LBFGS steps, step: 0.0010001488
 Energy and RMS force=   -13283.3823401361    0.6316668268E-02 after    329 LBFGS steps, step: 0.0009469088
 Energy and RMS force=   -13283.3823697665    0.7718845405E-02 after    330 LBFGS steps, step: 0.0006805214
 Energy and RMS force=   -13283.3824193342    0.8130477552E-02 after    331 LBFGS steps, step: 0.0011575003
 Energy and RMS force=   -13283.3824991477    0.5968079687E-02 after    332 LBFGS steps, step: 0.0020919941
 Energy and RMS force=   -13283.3825764611    0.7213654720E-02 after    333 LBFGS steps, step: 0.0024378452
 Energy and RMS force=   -13283.3826255092    0.8583249652E-02 after    334 LBFGS steps, step: 0.0015774862
 Energy and RMS force=   -13283.3826506563    0.7113161421E-02 after    335 LBFGS steps, step: 0.0005177750
 Energy and RMS force=   -13283.3826860852    0.8116979925E-02 after    336 LBFGS steps, step: 0.0006497272
 Energy and RMS force=   -13283.3827346569    0.5876977411E-02 after    337 LBFGS steps, step: 0.0010608176
 Energy and RMS force=   -13283.3827754893    0.6158311771E-02 after    338 LBFGS steps, step: 0.0012491972
 Energy and RMS force=   -13283.3828186819    0.8862130995E-02 after    339 LBFGS steps, step: 0.0013495526
 Energy and RMS force=   -13283.3828698993    0.6073880420E-02 after    340 LBFGS steps, step: 0.0019143369
 Energy and RMS force=   -13283.3828965499    0.4539025936E-02 after    341 LBFGS steps, step: 0.0008563257
 Energy and RMS force=   -13283.3828965499    0.4539025936E-02 after    341 LBFGS steps
Qu          4 E=   -13283.3828965499 steps=  341 RMS= 0.45390E-02 Markov E=    -13283.38093     t=     1979.3
 HBONDMATRIX> Structure matches group    2
 HBONDMATRIX> Group    2 now has population     2
 HBONDMATRIX> Setting Markov energy to previous group   2 value of     -13283.38093    
JP,RAN,POTEL,EPREV,NSUC,NFAIL= 1      0.0000000 -13283.3828965 -13283.3809296     3     0 ACC
 HBONDMATRIX> New lowest energy structure for group   2 found. E=    -13283.38290    
=== PRE-TAKESTEP COORDS ENERGY ===
Energy =    -13283.3828965499
=== PRE-TAKESTEP COORDSO ENERGY ===
Energy =    -13283.3828965499
=== POST-TAKESTEP COORDS ENERGY ===
Energy =    -13283.3828965499
=== POST-TAKESTEP COORDSO ENERGY ===
Energy =    -13283.3828965499
 GROUPROTATION> Rotating group COO by    -179.5763092153995     
 GROUPROTATION> Rotating group NH2 by    -156.8723924369513     
 GROUPROTATION> Rotating group CH2CH32 by    -75.15601128231616     
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13127.6890095548     13.95132264     after      0 LBFGS steps
 Energy and RMS force=   -13191.3339492581     5.598571582     after      1 LBFGS steps, step: 0.1000000000
 energy increased from    -13191.3339492581 to    -11166.1198345002 decreasing step to         0.0078172663
 energy increased from    -13191.3339492581 to    -13174.8514331513 decreasing step to         0.0007817266
 Energy and RMS force=   -13191.4523917333     17.76165005     after      2 LBFGS steps, step: 0.0007817266
 Energy and RMS force=   -13206.9162578028     7.518130915     after      3 LBFGS steps, step: 0.0567855293
 Energy and RMS force=   -13212.1033011995     77.95906895     after      4 LBFGS steps, step: 0.0642140131
 Energy and RMS force=   -13218.1781874760     18.25318829     after      5 LBFGS steps, step: 0.0592834259
 Energy and RMS force=   -13218.5983305643     4.213904450     after      6 LBFGS steps, step: 0.0048297787
 Energy and RMS force=   -13218.8214147875     8.407799655     after      7 LBFGS steps, step: 0.0067914026
 Energy and RMS force=   -13219.2591258916     16.51883366     after      8 LBFGS steps, step: 0.0113451540
 Energy and RMS force=   -13220.3717455742     28.43391404     after      9 LBFGS steps, step: 0.0225123190
 Energy and RMS force=   -13222.7192968290     40.67096497     after     10 LBFGS steps, step: 0.0384217946
 Energy and RMS force=   -13226.5940751236     44.71118563     after     11 LBFGS steps, step: 0.0550223067
 energy increased from    -13226.5940751236 to    -13207.5174652120 decreasing step to         0.0053990077
 Energy and RMS force=   -13227.0269647790     43.12973563     after     12 LBFGS steps, step: 0.0053990077
 Energy and RMS force=   -13230.5969539064     28.74569695     after     13 LBFGS steps, step: 0.0445955161
 Energy and RMS force=   -13232.2969141924     8.782852887     after     14 LBFGS steps, step: 0.0275281099
 Energy and RMS force=   -13232.6876053162     2.248014629     after     15 LBFGS steps, step: 0.0244373073
 Energy and RMS force=   -13232.7380518409     2.584494033     after     16 LBFGS steps, step: 0.0081700913
 Energy and RMS force=   -13233.1674056324     2.299557537     after     17 LBFGS steps, step: 0.0041786209
 Energy and RMS force=   -13238.4061938407     7.232314458     after     18 LBFGS steps, step: 0.0706949869
 Energy and RMS force=   -13239.8311134303     4.867432608     after     19 LBFGS steps, step: 0.0506120416
 Energy and RMS force=   -13240.6182012774     1.481583699     after     20 LBFGS steps, step: 0.0440485654
 Energy and RMS force=   -13240.9991460357     2.402627723     after     21 LBFGS steps, step: 0.0316885669
 Energy and RMS force=   -13241.3381071399     3.688253474     after     22 LBFGS steps, step: 0.0228247727
 Energy and RMS force=   -13242.1658872478     5.344632104     after     23 LBFGS steps, step: 0.0413401333
 Energy and RMS force=   -13243.4727425863     5.777238252     after     24 LBFGS steps, step: 0.0509315605
 Energy and RMS force=   -13245.7020382665     5.247333697     after     25 LBFGS steps, step: 0.0660299532
 Energy and RMS force=   -13247.3478474800     1.920224472     after     26 LBFGS steps, step: 0.0636600271
 Energy and RMS force=   -13247.8921569370     2.092918928     after     27 LBFGS steps, step: 0.0322069531
 Energy and RMS force=   -13248.3124420994     2.771048289     after     28 LBFGS steps, step: 0.0211265384
 Energy and RMS force=   -13248.8914479177     3.051522044     after     29 LBFGS steps, step: 0.0214925704
 Energy and RMS force=   -13249.7665557382     2.465249038     after     30 LBFGS steps, step: 0.0436986749
 Energy and RMS force=   -13250.9257802007     1.295848416     after     31 LBFGS steps, step: 0.0763770320
 Energy and RMS force=   -13251.9277515899     2.237260586     after     32 LBFGS steps, step: 0.0836255668
 Energy and RMS force=   -13252.7081427135     2.933662147     after     33 LBFGS steps, step: 0.0661401093
 Energy and RMS force=   -13253.7082097193     2.645386318     after     34 LBFGS steps, step: 0.0621404900
 Energy and RMS force=   -13255.0269877716     1.371300259     after     35 LBFGS steps, step: 0.0751304267
 Energy and RMS force=   -13255.8018815533     1.263487845     after     36 LBFGS steps, step: 0.0449425759
 Energy and RMS force=   -13256.2652556639     1.457574466     after     37 LBFGS steps, step: 0.0287209326
 Energy and RMS force=   -13256.6775850521     1.816603587     after     38 LBFGS steps, step: 0.0220211403
 Energy and RMS force=   -13257.3601473195     1.927960369     after     39 LBFGS steps, step: 0.0386206985
 Energy and RMS force=   -13258.5163547775     1.082029376     after     40 LBFGS steps, step: 0.0968020609
 Energy and RMS force=   -13259.3995104613     1.421536177     after     41 LBFGS steps, step: 0.0973134688
 Energy and RMS force=   -13260.2569158596     1.429856541     after     42 LBFGS steps, step: 0.0999928964
 Energy and RMS force=   -13260.9873538746     1.475877246     after     43 LBFGS steps, step: 0.0788379362
 Energy and RMS force=   -13262.4174282072     2.101714236     after     44 LBFGS steps, step: 0.1247925538
 Energy and RMS force=   -13263.6851430422     1.209011374     after     45 LBFGS steps, step: 0.1217768250
 Energy and RMS force=   -13264.2254251509     1.672357584     after     46 LBFGS steps, step: 0.0387109356
 Energy and RMS force=   -13264.5607144035     2.096783598     after     47 LBFGS steps, step: 0.0300703836
 Energy and RMS force=   -13264.8962929315     1.052384378     after     48 LBFGS steps, step: 0.0213364035
 Energy and RMS force=   -13265.2976321775    0.8185156407     after     49 LBFGS steps, step: 0.0469363260
 Energy and RMS force=   -13265.5532422669    0.8559299534     after     50 LBFGS steps, step: 0.0496453294
 Energy and RMS force=   -13266.0886547935    0.6425314908     after     51 LBFGS steps, step: 0.0825229165
 Energy and RMS force=   -13266.9062727902    0.8377008622     after     52 LBFGS steps, step: 0.1353966027
 Energy and RMS force=   -13267.4660377154     2.737847555     after     53 LBFGS steps, step: 0.0935270519
 Energy and RMS force=   -13267.7196096441     1.118047107     after     54 LBFGS steps, step: 0.0176489803
 Energy and RMS force=   -13268.0310830611     2.067057720     after     55 LBFGS steps, step: 0.0405915534
 Energy and RMS force=   -13268.1501635774     1.369073527     after     56 LBFGS steps, step: 0.0138767674
 Energy and RMS force=   -13268.4132541719     1.267443395     after     57 LBFGS steps, step: 0.0377988231
 Energy and RMS force=   -13268.5168951551     1.577060765     after     58 LBFGS steps, step: 0.0206531875
 Energy and RMS force=   -13268.7000073735    0.8904924918     after     59 LBFGS steps, step: 0.0262807318
 Energy and RMS force=   -13269.0384211164     1.402170275     after     60 LBFGS steps, step: 0.0592319402
 Energy and RMS force=   -13269.2273595868     1.917054972     after     61 LBFGS steps, step: 0.0314476915
 Energy and RMS force=   -13269.4652566367     1.209817662     after     62 LBFGS steps, step: 0.0337429248
 Energy and RMS force=   -13269.6743506220    0.7249600658     after     63 LBFGS steps, step: 0.0263467097
 Energy and RMS force=   -13269.8830999008     1.422324620     after     64 LBFGS steps, step: 0.0264310431
 Energy and RMS force=   -13270.1424898072     2.376242573     after     65 LBFGS steps, step: 0.0336078738
 Energy and RMS force=   -13270.4667663230     2.503438260     after     66 LBFGS steps, step: 0.0435755752
 Energy and RMS force=   -13270.9782323136     1.386235018     after     67 LBFGS steps, step: 0.0786547852
 Energy and RMS force=   -13271.2438750520    0.8815042310     after     68 LBFGS steps, step: 0.0252113158
 Energy and RMS force=   -13271.4607401826    0.9236139274     after     69 LBFGS steps, step: 0.0230270328
 Energy and RMS force=   -13271.5683767831     1.374533057     after     70 LBFGS steps, step: 0.0144284360
 Energy and RMS force=   -13271.7412475015     1.453383872     after     71 LBFGS steps, step: 0.0259036360
 Energy and RMS force=   -13272.1406842566     1.204308955     after     72 LBFGS steps, step: 0.0595330911
 Energy and RMS force=   -13272.4889017772    0.9621454385     after     73 LBFGS steps, step: 0.0896651448
 Energy and RMS force=   -13272.7602338803    0.5564134222     after     74 LBFGS steps, step: 0.0291775820
 Energy and RMS force=   -13272.9137233912    0.9292363717     after     75 LBFGS steps, step: 0.0186243292
 Energy and RMS force=   -13273.0877375744     1.081378152     after     76 LBFGS steps, step: 0.0226685588
 Energy and RMS force=   -13273.3851060347    0.7542655849     after     77 LBFGS steps, step: 0.0652167977
 Energy and RMS force=   -13273.7738592008    0.4892217480     after     78 LBFGS steps, step: 0.0779624905
 Energy and RMS force=   -13274.0021002962    0.5782571965     after     79 LBFGS steps, step: 0.1217381062
 Energy and RMS force=   -13274.2913932432     1.969287852     after     80 LBFGS steps, step: 0.0268734383
 Energy and RMS force=   -13274.4445489864     1.125197796     after     81 LBFGS steps, step: 0.0233114419
 Energy and RMS force=   -13274.5309130545    0.4654355958     after     82 LBFGS steps, step: 0.0174331130
 Energy and RMS force=   -13274.6014569769    0.6852512725     after     83 LBFGS steps, step: 0.0208412954
 Energy and RMS force=   -13274.6634311079    0.8410277909     after     84 LBFGS steps, step: 0.0191491072
 Energy and RMS force=   -13274.8275657384    0.9985051465     after     85 LBFGS steps, step: 0.0376772441
 Energy and RMS force=   -13275.1257820426    0.5480507411     after     86 LBFGS steps, step: 0.0645076598
 Energy and RMS force=   -13275.3276953620    0.5126194639     after     87 LBFGS steps, step: 0.0451324491
 Energy and RMS force=   -13275.4997246792     1.045464985     after     88 LBFGS steps, step: 0.0329485363
 Energy and RMS force=   -13275.6309142946     1.364130734     after     89 LBFGS steps, step: 0.0266236188
 Energy and RMS force=   -13275.7177123269    0.4312167217     after     90 LBFGS steps, step: 0.0189251173
 Energy and RMS force=   -13275.7579799999    0.4713186752     after     91 LBFGS steps, step: 0.0074526372
 Energy and RMS force=   -13275.8455368020    0.9069718729     after     92 LBFGS steps, step: 0.0185789243
 Energy and RMS force=   -13275.9428497578     1.710047283     after     93 LBFGS steps, step: 0.0237402552
 Energy and RMS force=   -13276.0062277561     1.513435571     after     94 LBFGS steps, step: 0.0198034527
 Energy and RMS force=   -13276.1095567166    0.5366601171     after     95 LBFGS steps, step: 0.0221898193
 Energy and RMS force=   -13276.1887084552    0.8930871181     after     96 LBFGS steps, step: 0.0225449452
 Energy and RMS force=   -13276.2229517889     1.151147261     after     97 LBFGS steps, step: 0.0081165920
 Energy and RMS force=   -13276.2835790177     1.052750560     after     98 LBFGS steps, step: 0.0107752251
 Energy and RMS force=   -13276.4179268538    0.6696359825     after     99 LBFGS steps, step: 0.0247818443
 Energy and RMS force=   -13276.5631270884    0.3818183909     after    100 LBFGS steps, step: 0.0451551821
 Energy and RMS force=   -13276.6544662183    0.6403773382     after    101 LBFGS steps, step: 0.0256936958
 Energy and RMS force=   -13276.7444174586    0.7931468526     after    102 LBFGS steps, step: 0.0308784896
 Energy and RMS force=   -13276.8722460893    0.7286199084     after    103 LBFGS steps, step: 0.0267189899
 Energy and RMS force=   -13277.0862204989    0.4880780280     after    104 LBFGS steps, step: 0.0608588024
 Energy and RMS force=   -13277.1646409814    0.4919988556     after    105 LBFGS steps, step: 0.0184735823
 Energy and RMS force=   -13277.2669085444    0.3892523633     after    106 LBFGS steps, step: 0.0293692474
 Energy and RMS force=   -13277.3816286362    0.3331869167     after    107 LBFGS steps, step: 0.0252638863
 Energy and RMS force=   -13277.5345631719    0.5906844038     after    108 LBFGS steps, step: 0.0570570114
 Energy and RMS force=   -13277.6001374316    0.6003467758     after    109 LBFGS steps, step: 0.0484143986
 Energy and RMS force=   -13277.6607794523    0.2935699140     after    110 LBFGS steps, step: 0.0129892599
 Energy and RMS force=   -13277.7017415079    0.2124048089     after    111 LBFGS steps, step: 0.0076162549
 Energy and RMS force=   -13277.7625726137    0.3008138833     after    112 LBFGS steps, step: 0.0169839422
 Energy and RMS force=   -13277.8401234788    0.3777482489     after    113 LBFGS steps, step: 0.0347897894
 Energy and RMS force=   -13277.9583429777    0.4606123500     after    114 LBFGS steps, step: 0.0480354267
 Energy and RMS force=   -13278.0578705017    0.9279460248     after    115 LBFGS steps, step: 0.0705872649
 Energy and RMS force=   -13278.0922986640    0.5608760001     after    116 LBFGS steps, step: 0.0102873273
 Energy and RMS force=   -13278.1184880564    0.2224255497     after    117 LBFGS steps, step: 0.0138656879
 Energy and RMS force=   -13278.1367317129    0.2314612507     after    118 LBFGS steps, step: 0.0045201024
 Energy and RMS force=   -13278.1784079234    0.3263334172     after    119 LBFGS steps, step: 0.0151516889
 Energy and RMS force=   -13278.2439041385    0.3157597380     after    120 LBFGS steps, step: 0.0300235784
 Energy and RMS force=   -13278.3523869861    0.7926584967     after    121 LBFGS steps, step: 0.0504888492
 Energy and RMS force=   -13278.4594139934    0.5978544108     after    122 LBFGS steps, step: 0.0662947139
 Energy and RMS force=   -13278.5477344074    0.2976907519     after    123 LBFGS steps, step: 0.0416471412
 Energy and RMS force=   -13278.6350471675    0.6074607868     after    124 LBFGS steps, step: 0.0461185719
 Energy and RMS force=   -13278.6907552611    0.4777526529     after    125 LBFGS steps, step: 0.0218480237
 Energy and RMS force=   -13278.7829955907    0.2302812631     after    126 LBFGS steps, step: 0.0362311635
 Energy and RMS force=   -13278.8429457943    0.2947887187     after    127 LBFGS steps, step: 0.0277156400
 Energy and RMS force=   -13278.9094536039    0.4492166571     after    128 LBFGS steps, step: 0.0317377763
 Energy and RMS force=   -13278.9830989006    0.3389370145     after    129 LBFGS steps, step: 0.0408315608
 Energy and RMS force=   -13279.0336689523    0.3426315642     after    130 LBFGS steps, step: 0.0354205684
 Energy and RMS force=   -13279.0858930265    0.2075858913     after    131 LBFGS steps, step: 0.0138864019
 Energy and RMS force=   -13279.1442057653    0.3214073647     after    132 LBFGS steps, step: 0.0174916634
 Energy and RMS force=   -13279.1821373594    0.2815602911     after    133 LBFGS steps, step: 0.0180061824
 Energy and RMS force=   -13279.2501551308    0.3311679682     after    134 LBFGS steps, step: 0.0345880560
 Energy and RMS force=   -13279.3647098847    0.6636328418     after    135 LBFGS steps, step: 0.0704890127
 Energy and RMS force=   -13279.4183474054    0.4558471665     after    136 LBFGS steps, step: 0.0429069189
 Energy and RMS force=   -13279.4480836107    0.2046241392     after    137 LBFGS steps, step: 0.0155777277
 Energy and RMS force=   -13279.4843183250    0.2679782076     after    138 LBFGS steps, step: 0.0141706618
 Energy and RMS force=   -13279.5102769218    0.3447041805     after    139 LBFGS steps, step: 0.0088617443
 Energy and RMS force=   -13279.5616178849    0.3796353964     after    140 LBFGS steps, step: 0.0218551803
 Energy and RMS force=   -13279.6312960263    0.2592806403     after    141 LBFGS steps, step: 0.0397017388
 Energy and RMS force=   -13279.6777713570    0.2367148965     after    142 LBFGS steps, step: 0.0285868212
 Energy and RMS force=   -13279.7407011589    0.5292788986     after    143 LBFGS steps, step: 0.0400424131
 Energy and RMS force=   -13279.7791932513    0.3274312535     after    144 LBFGS steps, step: 0.0246531536
 Energy and RMS force=   -13279.8123642089    0.2069204261     after    145 LBFGS steps, step: 0.0219676547
 Energy and RMS force=   -13279.8444563076    0.2295888709     after    146 LBFGS steps, step: 0.0192613224
 Energy and RMS force=   -13279.8780774529    0.2952825995     after    147 LBFGS steps, step: 0.0226946133
 Energy and RMS force=   -13279.9193690128    0.2900902513     after    148 LBFGS steps, step: 0.0255059830
 Energy and RMS force=   -13280.0033834389    0.2755280495     after    149 LBFGS steps, step: 0.0601840965
 Energy and RMS force=   -13280.0604855695    0.1851616090     after    150 LBFGS steps, step: 0.0371577790
 Energy and RMS force=   -13280.1134177091    0.3960940527     after    151 LBFGS steps, step: 0.0328756878
 Energy and RMS force=   -13280.1649469321    0.3219091263     after    152 LBFGS steps, step: 0.0278713982
 Energy and RMS force=   -13280.2091213233    0.1790112141     after    153 LBFGS steps, step: 0.0286944889
 Energy and RMS force=   -13280.2544668200    0.1615360268     after    154 LBFGS steps, step: 0.0259899628
 Energy and RMS force=   -13280.2904997775    0.1847156427     after    155 LBFGS steps, step: 0.0256567284
 Energy and RMS force=   -13280.3587286019    0.2768996978     after    156 LBFGS steps, step: 0.0434989525
 Energy and RMS force=   -13280.4216112428    0.3041157430     after    157 LBFGS steps, step: 0.0603838353
 Energy and RMS force=   -13280.4493977167    0.1806135082     after    158 LBFGS steps, step: 0.0180190171
 Energy and RMS force=   -13280.4721810413    0.1822536120     after    159 LBFGS steps, step: 0.0197548500
 Energy and RMS force=   -13280.5107852233    0.1858318462     after    160 LBFGS steps, step: 0.0184690210
 Energy and RMS force=   -13280.5568894390    0.1910195922     after    161 LBFGS steps, step: 0.0350139145
 Energy and RMS force=   -13280.6011661506    0.2940271196     after    162 LBFGS steps, step: 0.0450810417
 Energy and RMS force=   -13280.6490128151    0.1525426555     after    163 LBFGS steps, step: 0.0269013736
 Energy and RMS force=   -13280.6847114872    0.1100280812     after    164 LBFGS steps, step: 0.0249374392
 Energy and RMS force=   -13280.7085762494    0.1262724050     after    165 LBFGS steps, step: 0.0202312954
 Energy and RMS force=   -13280.7515042041    0.3591708579     after    166 LBFGS steps, step: 0.0588943784
 Energy and RMS force=   -13280.7925820149    0.1446314183     after    167 LBFGS steps, step: 0.0204698660
 Energy and RMS force=   -13280.8207680798    0.1329498849     after    168 LBFGS steps, step: 0.0182382566
 Energy and RMS force=   -13280.8514788949    0.1694378940     after    169 LBFGS steps, step: 0.0208346477
 Energy and RMS force=   -13280.9037230471    0.1523128243     after    170 LBFGS steps, step: 0.0428895909
 Energy and RMS force=   -13280.9556975982    0.3971144298     after    171 LBFGS steps, step: 0.0494758963
 Energy and RMS force=   -13280.9861122080    0.2117123053     after    172 LBFGS steps, step: 0.0349334749
 Energy and RMS force=   -13281.0079851087    0.1624085819     after    173 LBFGS steps, step: 0.0201628936
 Energy and RMS force=   -13281.0370677994    0.1754449046     after    174 LBFGS steps, step: 0.0246114793
 Energy and RMS force=   -13281.0682514848    0.1775564372     after    175 LBFGS steps, step: 0.0249991862
 Energy and RMS force=   -13281.1159690211    0.2614943531     after    176 LBFGS steps, step: 0.0407995639
 Energy and RMS force=   -13281.1571914827    0.2156210994     after    177 LBFGS steps, step: 0.0363622543
 Energy and RMS force=   -13281.1694319369    0.1366264272     after    178 LBFGS steps, step: 0.0130885611
 Energy and RMS force=   -13281.1813892350    0.1225028928     after    179 LBFGS steps, step: 0.0083396432
 Energy and RMS force=   -13281.2122753538    0.1050269739     after    180 LBFGS steps, step: 0.0253288013
 Energy and RMS force=   -13281.2449525013    0.4961315900     after    181 LBFGS steps, step: 0.0353604075
 Energy and RMS force=   -13281.2599102253    0.2304222382     after    182 LBFGS steps, step: 0.0190276818
 Energy and RMS force=   -13281.2709954401    0.1044640677     after    183 LBFGS steps, step: 0.0092279104
 Energy and RMS force=   -13281.2769229956    0.9885633762E-01 after    184 LBFGS steps, step: 0.0106999759
 Energy and RMS force=   -13281.3032616161    0.1153974344     after    185 LBFGS steps, step: 0.0293172394
 Energy and RMS force=   -13281.3206505344    0.1022967476     after    186 LBFGS steps, step: 0.0262020912
 Energy and RMS force=   -13281.3397779313    0.1220802288     after    187 LBFGS steps, step: 0.0236902951
 Energy and RMS force=   -13281.3563389674    0.1517974587     after    188 LBFGS steps, step: 0.0184180407
 Energy and RMS force=   -13281.3690298032    0.1110654592     after    189 LBFGS steps, step: 0.0119839681
 Energy and RMS force=   -13281.3879378351    0.1389928415     after    190 LBFGS steps, step: 0.0185647425
 Energy and RMS force=   -13281.4040886820    0.2369874168     after    191 LBFGS steps, step: 0.0243458573
 Energy and RMS force=   -13281.4182993757    0.2784335048     after    192 LBFGS steps, step: 0.0273116448
 Energy and RMS force=   -13281.4344818234    0.1198508529     after    193 LBFGS steps, step: 0.0259516673
 Energy and RMS force=   -13281.4437192288    0.1549701803     after    194 LBFGS steps, step: 0.0079012062
 Energy and RMS force=   -13281.4550242912    0.1120856158     after    195 LBFGS steps, step: 0.0086838939
 Energy and RMS force=   -13281.4670986462    0.1739889013     after    196 LBFGS steps, step: 0.0121181047
 Energy and RMS force=   -13281.4834456103    0.2570584525     after    197 LBFGS steps, step: 0.0227537651
 Energy and RMS force=   -13281.4957885408    0.9773760665E-01 after    198 LBFGS steps, step: 0.0149563999
 Energy and RMS force=   -13281.5086198011    0.1915460553     after    199 LBFGS steps, step: 0.0209404794
 Energy and RMS force=   -13281.5188751521    0.1953962649     after    200 LBFGS steps, step: 0.0118471398
 Energy and RMS force=   -13281.5473974833    0.9603739321E-01 after    201 LBFGS steps, step: 0.0355142865
 Energy and RMS force=   -13281.5618887713    0.1000895911     after    202 LBFGS steps, step: 0.0218869966
 Energy and RMS force=   -13281.5820463597    0.2816831727     after    203 LBFGS steps, step: 0.0267046145
 Energy and RMS force=   -13281.6072745672    0.3990009639     after    204 LBFGS steps, step: 0.0395447454
 Energy and RMS force=   -13281.6234832192    0.1125743480     after    205 LBFGS steps, step: 0.0192642612
 Energy and RMS force=   -13281.6441505095    0.6198368239     after    206 LBFGS steps, step: 0.0294418376
 Energy and RMS force=   -13281.6505991271    0.5608886573     after    207 LBFGS steps, step: 0.0077725156
 Energy and RMS force=   -13281.6663926234    0.2632621407     after    208 LBFGS steps, step: 0.0184954765
 Energy and RMS force=   -13281.6796529462    0.1650169379     after    209 LBFGS steps, step: 0.0213722994
 Energy and RMS force=   -13281.6847368908    0.2152367231     after    210 LBFGS steps, step: 0.0084177788
 Energy and RMS force=   -13281.6950493836    0.2240111763     after    211 LBFGS steps, step: 0.0138562681
 Energy and RMS force=   -13281.7168731829    0.1836113329     after    212 LBFGS steps, step: 0.0317267568
 Energy and RMS force=   -13281.7389780982    0.1889478949     after    213 LBFGS steps, step: 0.0400717850
 Energy and RMS force=   -13281.7594891494    0.1917780322     after    214 LBFGS steps, step: 0.0325367527
 Energy and RMS force=   -13281.7723891911    0.2365292436     after    215 LBFGS steps, step: 0.0135450184
 Energy and RMS force=   -13281.7927033629    0.1744011434     after    216 LBFGS steps, step: 0.0230459089
 Energy and RMS force=   -13281.8195483063    0.1424787822     after    217 LBFGS steps, step: 0.0415243225
 Energy and RMS force=   -13281.8497518319    0.1507595857     after    218 LBFGS steps, step: 0.0524367587
 Energy and RMS force=   -13281.8753362562    0.1205447520     after    219 LBFGS steps, step: 0.0557562147
 Energy and RMS force=   -13281.8962576219    0.2419028531     after    220 LBFGS steps, step: 0.0445624440
 Energy and RMS force=   -13281.9154720727    0.1399843399     after    221 LBFGS steps, step: 0.0179713637
 Energy and RMS force=   -13281.9383015460    0.1113417244     after    222 LBFGS steps, step: 0.0227083759
 Energy and RMS force=   -13281.9502760715    0.1176464929     after    223 LBFGS steps, step: 0.0127553516
 Energy and RMS force=   -13281.9823696115    0.1422127929     after    224 LBFGS steps, step: 0.0463149613
 Energy and RMS force=   -13282.0097551215    0.1418201321     after    225 LBFGS steps, step: 0.0466285997
 Energy and RMS force=   -13282.0365598838    0.1271227724     after    226 LBFGS steps, step: 0.0498903848
 Energy and RMS force=   -13282.0566173064    0.1098828613     after    227 LBFGS steps, step: 0.0312197141
 Energy and RMS force=   -13282.0696784855    0.1231460372     after    228 LBFGS steps, step: 0.0230198547
 Energy and RMS force=   -13282.0864549980    0.2359822586     after    229 LBFGS steps, step: 0.0372398389
 Energy and RMS force=   -13282.1019715418    0.1186059964     after    230 LBFGS steps, step: 0.0201940349
 Energy and RMS force=   -13282.1190591592    0.1116010644     after    231 LBFGS steps, step: 0.0323498205
 Energy and RMS force=   -13282.1255246575    0.1058884539     after    232 LBFGS steps, step: 0.0102256807
 Energy and RMS force=   -13282.1523267776    0.1362649307     after    233 LBFGS steps, step: 0.0482415224
 Energy and RMS force=   -13282.1571069521    0.2784692266     after    234 LBFGS steps, step: 0.0618357544
 Energy and RMS force=   -13282.1813368445    0.1058827912     after    235 LBFGS steps, step: 0.0053221290
 Energy and RMS force=   -13282.1919887556    0.6607479109E-01 after    236 LBFGS steps, step: 0.0153455461
 Energy and RMS force=   -13282.2053373197    0.8440579924E-01 after    237 LBFGS steps, step: 0.0338065798
 Energy and RMS force=   -13282.2228509214    0.9330440936E-01 after    238 LBFGS steps, step: 0.0419565030
 Energy and RMS force=   -13282.2565659634    0.1377917720     after    239 LBFGS steps, step: 0.0750045816
 Energy and RMS force=   -13282.2842528743    0.1707672466     after    240 LBFGS steps, step: 0.0589602950
 Energy and RMS force=   -13282.2961066749    0.7921672560E-01 after    241 LBFGS steps, step: 0.0334689023
 Energy and RMS force=   -13282.3047810613    0.1221287701     after    242 LBFGS steps, step: 0.0204517450
 Energy and RMS force=   -13282.3137476076    0.8660307320E-01 after    243 LBFGS steps, step: 0.0298219814
 Energy and RMS force=   -13282.3326300828    0.9851702650E-01 after    244 LBFGS steps, step: 0.0397553794
 Energy and RMS force=   -13282.3529406235    0.7470948086E-01 after    245 LBFGS steps, step: 0.0377804957
 Energy and RMS force=   -13282.3782687598    0.8382172687E-01 after    246 LBFGS steps, step: 0.0503379616
 Energy and RMS force=   -13282.4018630315    0.1936375302     after    247 LBFGS steps, step: 0.0416798205
 Energy and RMS force=   -13282.4227556979    0.1894009675     after    248 LBFGS steps, step: 0.0415243410
 Energy and RMS force=   -13282.4266688132    0.2421894497     after    249 LBFGS steps, step: 0.0742431365
 Energy and RMS force=   -13282.4560821848    0.8428862988E-01 after    250 LBFGS steps, step: 0.0263202753
 Energy and RMS force=   -13282.4682091796    0.6576895598E-01 after    251 LBFGS steps, step: 0.0049109249
 Energy and RMS force=   -13282.4909301675    0.1197519562     after    252 LBFGS steps, step: 0.0209384039
 Energy and RMS force=   -13282.5125851578    0.1063492540     after    253 LBFGS steps, step: 0.0403487311
 Energy and RMS force=   -13282.5288840361    0.9855645889E-01 after    254 LBFGS steps, step: 0.0411299720
 Energy and RMS force=   -13282.5453056157    0.1220320903     after    255 LBFGS steps, step: 0.0386124688
 Energy and RMS force=   -13282.5637725990    0.1169102486     after    256 LBFGS steps, step: 0.0342498375
 Energy and RMS force=   -13282.5920567880    0.1197325725     after    257 LBFGS steps, step: 0.0409063742
 Energy and RMS force=   -13282.6324984117    0.3310242126     after    258 LBFGS steps, step: 0.0552975303
 Energy and RMS force=   -13282.6504315400    0.1182594612     after    259 LBFGS steps, step: 0.0609092476
 Energy and RMS force=   -13282.6605063657    0.2660602790     after    260 LBFGS steps, step: 0.0349873639
 Energy and RMS force=   -13282.6674101779    0.8775539885E-01 after    261 LBFGS steps, step: 0.0269910038
 Energy and RMS force=   -13282.6787613491    0.3587050464     after    262 LBFGS steps, step: 0.0404118772
 Energy and RMS force=   -13282.6827738079    0.2233400127     after    263 LBFGS steps, step: 0.0150635625
 Energy and RMS force=   -13282.6872464381    0.1038607462     after    264 LBFGS steps, step: 0.0132614895
 Energy and RMS force=   -13282.6928582194    0.2869346725     after    265 LBFGS steps, step: 0.0117060789
 Energy and RMS force=   -13282.7005427979    0.4429013068     after    266 LBFGS steps, step: 0.0092442436
 Energy and RMS force=   -13282.7089093008    0.3806674628     after    267 LBFGS steps, step: 0.0085900403
 Energy and RMS force=   -13282.7220198571    0.1847953803     after    268 LBFGS steps, step: 0.0176675467
 Energy and RMS force=   -13282.7362356059    0.2273934404     after    269 LBFGS steps, step: 0.0250489196
 Energy and RMS force=   -13282.7414725906    0.2835965096     after    270 LBFGS steps, step: 0.0113355189
 Energy and RMS force=   -13282.7522092330    0.2257600325     after    271 LBFGS steps, step: 0.0181973116
 Energy and RMS force=   -13282.7690173256    0.9612446454E-01 after    272 LBFGS steps, step: 0.0335032694
 Energy and RMS force=   -13282.7794874361    0.1349000447     after    273 LBFGS steps, step: 0.0214646742
 Energy and RMS force=   -13282.7867300949    0.1814086424     after    274 LBFGS steps, step: 0.0125328123
 Energy and RMS force=   -13282.7973318197    0.1538008584     after    275 LBFGS steps, step: 0.0125250938
 Energy and RMS force=   -13282.8157160279    0.1076448428     after    276 LBFGS steps, step: 0.0223203948
 Energy and RMS force=   -13282.8331900216    0.9116782927E-01 after    277 LBFGS steps, step: 0.0282125644
 Energy and RMS force=   -13282.8476245844    0.1279741535     after    278 LBFGS steps, step: 0.0214586509
 Energy and RMS force=   -13282.8576525269    0.1054908510     after    279 LBFGS steps, step: 0.0099770915
 Energy and RMS force=   -13282.8740446749    0.7454464679E-01 after    280 LBFGS steps, step: 0.0220195139
 Energy and RMS force=   -13282.8859634657    0.1308494019     after    281 LBFGS steps, step: 0.0250929582
 Energy and RMS force=   -13282.8949350639    0.8051002285E-01 after    282 LBFGS steps, step: 0.0180242671
 Energy and RMS force=   -13282.9020524080    0.9455235716E-01 after    283 LBFGS steps, step: 0.0122468710
 Energy and RMS force=   -13282.9101945395    0.9517113802E-01 after    284 LBFGS steps, step: 0.0183524470
 Energy and RMS force=   -13282.9263554244    0.1324032210     after    285 LBFGS steps, step: 0.0314235378
 Energy and RMS force=   -13282.9333110478    0.6769710005E-01 after    286 LBFGS steps, step: 0.0130830907
 Energy and RMS force=   -13282.9395116457    0.6950021121E-01 after    287 LBFGS steps, step: 0.0080548566
 Energy and RMS force=   -13282.9473176481    0.8423931226E-01 after    288 LBFGS steps, step: 0.0151648856
 Energy and RMS force=   -13282.9605516911    0.8199690865E-01 after    289 LBFGS steps, step: 0.0240933069
 Energy and RMS force=   -13282.9765719113    0.2503425908     after    290 LBFGS steps, step: 0.0360652909
 Energy and RMS force=   -13282.9871887472    0.1647323184     after    291 LBFGS steps, step: 0.0210815620
 Energy and RMS force=   -13282.9925713422    0.5341410823E-01 after    292 LBFGS steps, step: 0.0138263857
 Energy and RMS force=   -13282.9985165459    0.1312746502     after    293 LBFGS steps, step: 0.0095482533
 Energy and RMS force=   -13283.0016656329    0.1322787720     after    294 LBFGS steps, step: 0.0109890298
 Energy and RMS force=   -13283.0133292725    0.7287015162E-01 after    295 LBFGS steps, step: 0.0251020961
 Energy and RMS force=   -13283.0208194958    0.5436737420E-01 after    296 LBFGS steps, step: 0.0166830524
 Energy and RMS force=   -13283.0276157675    0.8135106705E-01 after    297 LBFGS steps, step: 0.0130252149
 Energy and RMS force=   -13283.0347649568    0.8084078184E-01 after    298 LBFGS steps, step: 0.0141160084
 Energy and RMS force=   -13283.0479509431    0.1029426790     after    299 LBFGS steps, step: 0.0252100268
 Energy and RMS force=   -13283.0617268339    0.7396244052E-01 after    300 LBFGS steps, step: 0.0324270587
 Energy and RMS force=   -13283.0669739903    0.5282622684E-01 after    301 LBFGS steps, step: 0.0088932128
 Energy and RMS force=   -13283.0715932471    0.7236384029E-01 after    302 LBFGS steps, step: 0.0067183955
 Energy and RMS force=   -13283.0782878534    0.6679574666E-01 after    303 LBFGS steps, step: 0.0099789097
 Energy and RMS force=   -13283.0915145601    0.1162841530     after    304 LBFGS steps, step: 0.0259022025
 Energy and RMS force=   -13283.1053373482    0.5187236923E-01 after    305 LBFGS steps, step: 0.0356162641
 Energy and RMS force=   -13283.1114903920    0.5613497358E-01 after    306 LBFGS steps, step: 0.0176726838
 Energy and RMS force=   -13283.1204242167    0.1169241437     after    307 LBFGS steps, step: 0.0198303846
 Energy and RMS force=   -13283.1280583062    0.1115234303     after    308 LBFGS steps, step: 0.0180645681
 Energy and RMS force=   -13283.1365427923    0.1956637226     after    309 LBFGS steps, step: 0.0271956260
 Energy and RMS force=   -13283.1446859373    0.6967572234E-01 after    310 LBFGS steps, step: 0.0084820739
 Energy and RMS force=   -13283.1521156706    0.9100371619E-01 after    311 LBFGS steps, step: 0.0109102910
 Energy and RMS force=   -13283.1551924541    0.8738808955E-01 after    312 LBFGS steps, step: 0.0083165498
 Energy and RMS force=   -13283.1701720209    0.1943801459     after    313 LBFGS steps, step: 0.0371780311
 Energy and RMS force=   -13283.1790423683    0.5477168500E-01 after    314 LBFGS steps, step: 0.0356313413
 Energy and RMS force=   -13283.1823024319    0.7096970788E-01 after    315 LBFGS steps, step: 0.0090871833
 Energy and RMS force=   -13283.1865274248    0.6272688755E-01 after    316 LBFGS steps, step: 0.0132419940
 Energy and RMS force=   -13283.1991991051    0.1878044543     after    317 LBFGS steps, step: 0.0267230896
 Energy and RMS force=   -13283.2053327255    0.7448219084E-01 after    318 LBFGS steps, step: 0.0250486221
 Energy and RMS force=   -13283.2085154723    0.5857126400E-01 after    319 LBFGS steps, step: 0.0082091185
 Energy and RMS force=   -13283.2115197129    0.7429192916E-01 after    320 LBFGS steps, step: 0.0086302890
 Energy and RMS force=   -13283.2176655846    0.1068196109     after    321 LBFGS steps, step: 0.0136126510
 Energy and RMS force=   -13283.2257094756    0.6153400892E-01 after    322 LBFGS steps, step: 0.0229577534
 Energy and RMS force=   -13283.2319433658    0.6688541631E-01 after    323 LBFGS steps, step: 0.0167608294
 Energy and RMS force=   -13283.2412802397    0.1329102589     after    324 LBFGS steps, step: 0.0252244210
 Energy and RMS force=   -13283.2486318811    0.1270363030     after    325 LBFGS steps, step: 0.0227410790
 Energy and RMS force=   -13283.2546973561    0.1056626055     after    326 LBFGS steps, step: 0.0256476247
 Energy and RMS force=   -13283.2606483848    0.7421283939E-01 after    327 LBFGS steps, step: 0.0044691121
 Energy and RMS force=   -13283.2708593210    0.7555119281E-01 after    328 LBFGS steps, step: 0.0158069726
 Energy and RMS force=   -13283.2759358991    0.6978652012E-01 after    329 LBFGS steps, step: 0.0154222860
 Energy and RMS force=   -13283.2871076184    0.8050261486E-01 after    330 LBFGS steps, step: 0.0353252407
 Energy and RMS force=   -13283.2982425567    0.1965808196     after    331 LBFGS steps, step: 0.0365161327
 Energy and RMS force=   -13283.3041057902    0.1318456176     after    332 LBFGS steps, step: 0.0214124839
 Energy and RMS force=   -13283.3084044500    0.7309190724E-01 after    333 LBFGS steps, step: 0.0102792098
 Energy and RMS force=   -13283.3126431412    0.5137809397E-01 after    334 LBFGS steps, step: 0.0090617232
 Energy and RMS force=   -13283.3164409074    0.6786438280E-01 after    335 LBFGS steps, step: 0.0076087310
 Energy and RMS force=   -13283.3237702462    0.9795919186E-01 after    336 LBFGS steps, step: 0.0206266048
 Energy and RMS force=   -13283.3313265063    0.7538733833E-01 after    337 LBFGS steps, step: 0.0241742743
 Energy and RMS force=   -13283.3415478453    0.7515678015E-01 after    338 LBFGS steps, step: 0.0366791794
 Energy and RMS force=   -13283.3500263481    0.1168221434     after    339 LBFGS steps, step: 0.0361958049
 Energy and RMS force=   -13283.3543115943    0.6043381373E-01 after    340 LBFGS steps, step: 0.0121687059
 Energy and RMS force=   -13283.3585590183    0.5029666931E-01 after    341 LBFGS steps, step: 0.0084482553
 Energy and RMS force=   -13283.3625132722    0.4221962630E-01 after    342 LBFGS steps, step: 0.0140801332
 Energy and RMS force=   -13283.3714012276    0.4906751040E-01 after    343 LBFGS steps, step: 0.0317470139
 Energy and RMS force=   -13283.3793779345    0.1146351673     after    344 LBFGS steps, step: 0.0321793099
 Energy and RMS force=   -13283.3847701795    0.6398173579E-01 after    345 LBFGS steps, step: 0.0166092570
 Energy and RMS force=   -13283.3886748117    0.4866305599E-01 after    346 LBFGS steps, step: 0.0105717798
 Energy and RMS force=   -13283.3933108144    0.4323024437E-01 after    347 LBFGS steps, step: 0.0109564999
 Energy and RMS force=   -13283.3998485274    0.5660337746E-01 after    348 LBFGS steps, step: 0.0203471529
 Energy and RMS force=   -13283.4063558540    0.5169562287E-01 after    349 LBFGS steps, step: 0.0198564664
 Energy and RMS force=   -13283.4126210828    0.4066804894E-01 after    350 LBFGS steps, step: 0.0306877882
 Energy and RMS force=   -13283.4178383653    0.7074685811E-01 after    351 LBFGS steps, step: 0.0168987292
 Energy and RMS force=   -13283.4235998342    0.6921742832E-01 after    352 LBFGS steps, step: 0.0281723269
 Energy and RMS force=   -13283.4296508867    0.5636749840E-01 after    353 LBFGS steps, step: 0.0212112736
 Energy and RMS force=   -13283.4356245081    0.5372492954E-01 after    354 LBFGS steps, step: 0.0162280032
 Energy and RMS force=   -13283.4419873550    0.5520008135E-01 after    355 LBFGS steps, step: 0.0172597598
 Energy and RMS force=   -13283.4480925039    0.9395863973E-01 after    356 LBFGS steps, step: 0.0243688235
 Energy and RMS force=   -13283.4540249558    0.5932857293E-01 after    357 LBFGS steps, step: 0.0194448609
 Energy and RMS force=   -13283.4600600158    0.3837940371E-01 after    358 LBFGS steps, step: 0.0231804447
 Energy and RMS force=   -13283.4637701488    0.6076647750E-01 after    359 LBFGS steps, step: 0.0177218081
 Energy and RMS force=   -13283.4686407234    0.6035707683E-01 after    360 LBFGS steps, step: 0.0237092389
 Energy and RMS force=   -13283.4759421913    0.9033900931E-01 after    361 LBFGS steps, step: 0.0339361968
 Energy and RMS force=   -13283.4842188084    0.4110728637E-01 after    362 LBFGS steps, step: 0.0407946653
 Energy and RMS force=   -13283.4880414615    0.4574542643E-01 after    363 LBFGS steps, step: 0.0199483548
 Energy and RMS force=   -13283.4939353549    0.6769694865E-01 after    364 LBFGS steps, step: 0.0203391226
 Energy and RMS force=   -13283.5011026488    0.5160383568E-01 after    365 LBFGS steps, step: 0.0356933009
 Energy and RMS force=   -13283.5085346530    0.5639298332E-01 after    366 LBFGS steps, step: 0.0268950367
 Energy and RMS force=   -13283.5176606558    0.1249880787     after    367 LBFGS steps, step: 0.0544707358
 Energy and RMS force=   -13283.5207626846    0.6180523234E-01 after    368 LBFGS steps, step: 0.0109304997
 Energy and RMS force=   -13283.5229831891    0.4196324367E-01 after    369 LBFGS steps, step: 0.0099131959
 Energy and RMS force=   -13283.5247649364    0.3847221054E-01 after    370 LBFGS steps, step: 0.0044221545
 Energy and RMS force=   -13283.5286184586    0.7123422837E-01 after    371 LBFGS steps, step: 0.0129440958
 Energy and RMS force=   -13283.5331746528    0.5156568352E-01 after    372 LBFGS steps, step: 0.0215700256
 Energy and RMS force=   -13283.5372498074    0.4581245311E-01 after    373 LBFGS steps, step: 0.0205671898
 Energy and RMS force=   -13283.5433347250    0.1047507174     after    374 LBFGS steps, step: 0.0382695224
 Energy and RMS force=   -13283.5469070686    0.4191008177E-01 after    375 LBFGS steps, step: 0.0108012300
 Energy and RMS force=   -13283.5493381243    0.3835885879E-01 after    376 LBFGS steps, step: 0.0066326540
 Energy and RMS force=   -13283.5521596226    0.4888781525E-01 after    377 LBFGS steps, step: 0.0084711751
 Energy and RMS force=   -13283.5572859406    0.6391296321E-01 after    378 LBFGS steps, step: 0.0225699391
 Energy and RMS force=   -13283.5608512678    0.4933045962E-01 after    379 LBFGS steps, step: 0.0207340017
 Energy and RMS force=   -13283.5644886472    0.3735100070E-01 after    380 LBFGS steps, step: 0.0161394222
 Energy and RMS force=   -13283.5689596757    0.5509635670E-01 after    381 LBFGS steps, step: 0.0194501072
 Energy and RMS force=   -13283.5723171257    0.5325859547E-01 after    382 LBFGS steps, step: 0.0152884684
 Energy and RMS force=   -13283.5780540337    0.1011000828     after    383 LBFGS steps, step: 0.0271751706
 Energy and RMS force=   -13283.5831165212    0.3893119857E-01 after    384 LBFGS steps, step: 0.0249800638
 Energy and RMS force=   -13283.5858596806    0.3954424142E-01 after    385 LBFGS steps, step: 0.0151916737
 Energy and RMS force=   -13283.5892408079    0.5760774639E-01 after    386 LBFGS steps, step: 0.0141136112
 Energy and RMS force=   -13283.5955422163    0.5380651405E-01 after    387 LBFGS steps, step: 0.0335011413
 Energy and RMS force=   -13283.6021729489    0.1131973772     after    388 LBFGS steps, step: 0.0369189842
 Energy and RMS force=   -13283.6068819748    0.3964144081E-01 after    389 LBFGS steps, step: 0.0268399902
 Energy and RMS force=   -13283.6088591319    0.5390853820E-01 after    390 LBFGS steps, step: 0.0108246951
 Energy and RMS force=   -13283.6109610581    0.3926177919E-01 after    391 LBFGS steps, step: 0.0072625618
 Energy and RMS force=   -13283.6158708682    0.3795699562E-01 after    392 LBFGS steps, step: 0.0220001031
 Energy and RMS force=   -13283.6204942044    0.3609097592E-01 after    393 LBFGS steps, step: 0.0219961260
 Energy and RMS force=   -13283.6261944531    0.4993870368E-01 after    394 LBFGS steps, step: 0.0434409108
 Energy and RMS force=   -13283.6300905351    0.8232014997E-01 after    395 LBFGS steps, step: 0.0252304767
 Energy and RMS force=   -13283.6325301955    0.4036205529E-01 after    396 LBFGS steps, step: 0.0041230863
 Energy and RMS force=   -13283.6356273298    0.4021992859E-01 after    397 LBFGS steps, step: 0.0105787393
 Energy and RMS force=   -13283.6380430107    0.3069269998E-01 after    398 LBFGS steps, step: 0.0091119771
 Energy and RMS force=   -13283.6432309598    0.4587428114E-01 after    399 LBFGS steps, step: 0.0350054168
 Energy and RMS force=   -13283.6471552061    0.6922169322E-01 after    400 LBFGS steps, step: 0.0211572618
 Energy and RMS force=   -13283.6498436365    0.5841897761E-01 after    401 LBFGS steps, step: 0.0226071179
 Energy and RMS force=   -13283.6524801005    0.1012226829     after    402 LBFGS steps, step: 0.0175099307
 Energy and RMS force=   -13283.6543403570    0.4133692926E-01 after    403 LBFGS steps, step: 0.0042070070
 Energy and RMS force=   -13283.6567564190    0.7844776179E-01 after    404 LBFGS steps, step: 0.0039663302
 Energy and RMS force=   -13283.6578335513    0.7752582644E-01 after    405 LBFGS steps, step: 0.0069023515
 Energy and RMS force=   -13283.6622604616    0.7851944691E-01 after    406 LBFGS steps, step: 0.0227942634
 Energy and RMS force=   -13283.6659647465    0.7539986972E-01 after    407 LBFGS steps, step: 0.0402039121
 Energy and RMS force=   -13283.6692534374    0.3953823213E-01 after    408 LBFGS steps, step: 0.0111824967
 Energy and RMS force=   -13283.6712426976    0.5653689520E-01 after    409 LBFGS steps, step: 0.0047395950
 Energy and RMS force=   -13283.6736813890    0.7309130249E-01 after    410 LBFGS steps, step: 0.0092036451
 Energy and RMS force=   -13283.6772794617    0.3960535607E-01 after    411 LBFGS steps, step: 0.0152279042
 Energy and RMS force=   -13283.6801182364    0.3330941912E-01 after    412 LBFGS steps, step: 0.0213338675
 Energy and RMS force=   -13283.6833379851    0.5068589003E-01 after    413 LBFGS steps, step: 0.0191771904
 Energy and RMS force=   -13283.6872072451    0.5889035183E-01 after    414 LBFGS steps, step: 0.0280400237
 Energy and RMS force=   -13283.6922490095    0.6312693496E-01 after    415 LBFGS steps, step: 0.0287458713
 Energy and RMS force=   -13283.6963418138    0.9425860545E-01 after    416 LBFGS steps, step: 0.0526352018
 Energy and RMS force=   -13283.7012880675    0.3750390410E-01 after    417 LBFGS steps, step: 0.0050577703
 Energy and RMS force=   -13283.7031074259    0.4010083490E-01 after    418 LBFGS steps, step: 0.0085755716
 Energy and RMS force=   -13283.7056010592    0.5260602486E-01 after    419 LBFGS steps, step: 0.0049185420
 Energy and RMS force=   -13283.7094180382    0.5088943596E-01 after    420 LBFGS steps, step: 0.0177235018
 Energy and RMS force=   -13283.7138724651    0.3999990123E-01 after    421 LBFGS steps, step: 0.0465049993
 Energy and RMS force=   -13283.7166224192    0.4961994061E-01 after    422 LBFGS steps, step: 0.0235976758
 Energy and RMS force=   -13283.7192291062    0.6985609053E-01 after    423 LBFGS steps, step: 0.0322544311
 Energy and RMS force=   -13283.7218950054    0.4083015609E-01 after    424 LBFGS steps, step: 0.0147331243
 Energy and RMS force=   -13283.7247787264    0.3880234554E-01 after    425 LBFGS steps, step: 0.0148277538
 Energy and RMS force=   -13283.7289794447    0.5518601763E-01 after    426 LBFGS steps, step: 0.0145118118
 Energy and RMS force=   -13283.7324616353    0.5649667293E-01 after    427 LBFGS steps, step: 0.0218021986
 Energy and RMS force=   -13283.7341277185    0.1091413515     after    428 LBFGS steps, step: 0.0169578690
 Energy and RMS force=   -13283.7367626631    0.3706426475E-01 after    429 LBFGS steps, step: 0.0048416735
 Energy and RMS force=   -13283.7385394274    0.4506121800E-01 after    430 LBFGS steps, step: 0.0085431740
 Energy and RMS force=   -13283.7396236052    0.5902078639E-01 after    431 LBFGS steps, step: 0.0078827551
 Energy and RMS force=   -13283.7419123473    0.4739603556E-01 after    432 LBFGS steps, step: 0.0133916059
 Energy and RMS force=   -13283.7454664282    0.5098189736E-01 after    433 LBFGS steps, step: 0.0179203666
 energy increased from    -13283.7454664282 to    -13283.7438567014 decreasing step to         0.0031267208
 Energy and RMS force=   -13283.7463152440    0.3714039133E-01 after    434 LBFGS steps, step: 0.0031267208
 Energy and RMS force=   -13283.7500055541    0.3912251727E-01 after    435 LBFGS steps, step: 0.0184965341
 Energy and RMS force=   -13283.7522209081    0.5275030931E-01 after    436 LBFGS steps, step: 0.0085823939
 Energy and RMS force=   -13283.7554692813    0.4330982973E-01 after    437 LBFGS steps, step: 0.0151400906
 Energy and RMS force=   -13283.7588598169    0.4333975057E-01 after    438 LBFGS steps, step: 0.0174776806
 Energy and RMS force=   -13283.7628508742    0.5553464956E-01 after    439 LBFGS steps, step: 0.0359972665
 Energy and RMS force=   -13283.7655348418    0.4683787870E-01 after    440 LBFGS steps, step: 0.0131167676
 Energy and RMS force=   -13283.7671940966    0.4228024728E-01 after    441 LBFGS steps, step: 0.0053156103
 Energy and RMS force=   -13283.7704545013    0.4277378536E-01 after    442 LBFGS steps, step: 0.0141035860
 Energy and RMS force=   -13283.7742533421    0.7246666091E-01 after    443 LBFGS steps, step: 0.0252388352
 Energy and RMS force=   -13283.7764448624    0.3750255206E-01 after    444 LBFGS steps, step: 0.0139230644
 Energy and RMS force=   -13283.7781918080    0.2977843144E-01 after    445 LBFGS steps, step: 0.0135222174
 Energy and RMS force=   -13283.7798562323    0.3730644128E-01 after    446 LBFGS steps, step: 0.0096715889
 Energy and RMS force=   -13283.7821441137    0.4676122369E-01 after    447 LBFGS steps, step: 0.0160550164
 Energy and RMS force=   -13283.7844390293    0.4391668045E-01 after    448 LBFGS steps, step: 0.0142588636
 Energy and RMS force=   -13283.7858993552    0.3319808350E-01 after    449 LBFGS steps, step: 0.0079707167
 Energy and RMS force=   -13283.7875928752    0.3970122911E-01 after    450 LBFGS steps, step: 0.0075237171
 Energy and RMS force=   -13283.7899818639    0.2900664022E-01 after    451 LBFGS steps, step: 0.0156836876
 Energy and RMS force=   -13283.7916099619    0.2649748754E-01 after    452 LBFGS steps, step: 0.0091189404
 Energy and RMS force=   -13283.7940934611    0.3056679597E-01 after    453 LBFGS steps, step: 0.0184789577
 Energy and RMS force=   -13283.7965100338    0.3756372743E-01 after    454 LBFGS steps, step: 0.0178884594
 Energy and RMS force=   -13283.7980550943    0.2637046427E-01 after    455 LBFGS steps, step: 0.0067964647
 Energy and RMS force=   -13283.7991597630    0.2514613193E-01 after    456 LBFGS steps, step: 0.0066761229
 Energy and RMS force=   -13283.8012411692    0.2361863263E-01 after    457 LBFGS steps, step: 0.0091813280
 Energy and RMS force=   -13283.8033409534    0.6258396472E-01 after    458 LBFGS steps, step: 0.0224624679
 Energy and RMS force=   -13283.8047688248    0.2988020228E-01 after    459 LBFGS steps, step: 0.0128679141
 Energy and RMS force=   -13283.8058564700    0.2664738097E-01 after    460 LBFGS steps, step: 0.0106995356
 Energy and RMS force=   -13283.8065875187    0.1974514584E-01 after    461 LBFGS steps, step: 0.0044336153
 Energy and RMS force=   -13283.8081207343    0.2761186674E-01 after    462 LBFGS steps, step: 0.0093574035
 Energy and RMS force=   -13283.8094928330    0.2793334604E-01 after    463 LBFGS steps, step: 0.0074073785
 Energy and RMS force=   -13283.8114506084    0.5131893194E-01 after    464 LBFGS steps, step: 0.0211348976
 Energy and RMS force=   -13283.8127763643    0.2246922677E-01 after    465 LBFGS steps, step: 0.0030771700
 Energy and RMS force=   -13283.8137038565    0.2286214482E-01 after    466 LBFGS steps, step: 0.0046861513
 Energy and RMS force=   -13283.8147317063    0.2350886610E-01 after    467 LBFGS steps, step: 0.0068957181
 Energy and RMS force=   -13283.8169340726    0.3970954188E-01 after    468 LBFGS steps, step: 0.0183386532
 Energy and RMS force=   -13283.8185919345    0.3604022028E-01 after    469 LBFGS steps, step: 0.0159402250
 Energy and RMS force=   -13283.8195477696    0.2148059946E-01 after    470 LBFGS steps, step: 0.0044843024
 Energy and RMS force=   -13283.8206010740    0.2136349515E-01 after    471 LBFGS steps, step: 0.0044362462
 Energy and RMS force=   -13283.8217763148    0.2362070481E-01 after    472 LBFGS steps, step: 0.0060514888
 Energy and RMS force=   -13283.8242794801    0.1982406164E-01 after    473 LBFGS steps, step: 0.0171800553
 Energy and RMS force=   -13283.8262942370    0.4286309748E-01 after    474 LBFGS steps, step: 0.0144004059
 Energy and RMS force=   -13283.8280511486    0.2273996409E-01 after    475 LBFGS steps, step: 0.0136345293
 Energy and RMS force=   -13283.8290979922    0.2427583220E-01 after    476 LBFGS steps, step: 0.0069022006
 Energy and RMS force=   -13283.8303732524    0.4340181350E-01 after    477 LBFGS steps, step: 0.0081950633
 Energy and RMS force=   -13283.8313560340    0.4506351509E-01 after    478 LBFGS steps, step: 0.0067340973
 Energy and RMS force=   -13283.8318214898    0.7196970573E-01 after    479 LBFGS steps, step: 0.0176967151
 Energy and RMS force=   -13283.8336427657    0.2118578208E-01 after    480 LBFGS steps, step: 0.0012867672
 Energy and RMS force=   -13283.8343771071    0.1703550577E-01 after    481 LBFGS steps, step: 0.0026983687
 Energy and RMS force=   -13283.8352416778    0.2820503294E-01 after    482 LBFGS steps, step: 0.0064428766
 Energy and RMS force=   -13283.8363236552    0.2851421874E-01 after    483 LBFGS steps, step: 0.0110316294
 Energy and RMS force=   -13283.8384613786    0.3156202234E-01 after    484 LBFGS steps, step: 0.0161904310
 energy increased from    -13283.8384613786 to    -13283.8378828530 decreasing step to         0.0035151583
 Energy and RMS force=   -13283.8389302950    0.2416915395E-01 after    485 LBFGS steps, step: 0.0035151583
 Energy and RMS force=   -13283.8407902807    0.1773936399E-01 after    486 LBFGS steps, step: 0.0186021233
 Energy and RMS force=   -13283.8417609177    0.1640741586E-01 after    487 LBFGS steps, step: 0.0076934996
 Energy and RMS force=   -13283.8431867571    0.2522248572E-01 after    488 LBFGS steps, step: 0.0110400485
 Energy and RMS force=   -13283.8440945703    0.3881970338E-01 after    489 LBFGS steps, step: 0.0096854841
 Energy and RMS force=   -13283.8449203945    0.1661020394E-01 after    490 LBFGS steps, step: 0.0032207297
 Energy and RMS force=   -13283.8456676387    0.2382114488E-01 after    491 LBFGS steps, step: 0.0051382594
 Energy and RMS force=   -13283.8461903302    0.2822544298E-01 after    492 LBFGS steps, step: 0.0036875465
 Energy and RMS force=   -13283.8475184687    0.2486118974E-01 after    493 LBFGS steps, step: 0.0130808128
 Energy and RMS force=   -13283.8478720267    0.5822589129E-01 after    494 LBFGS steps, step: 0.0147287995
 Energy and RMS force=   -13283.8492447251    0.2069254080E-01 after    495 LBFGS steps, step: 0.0014144356
 Energy and RMS force=   -13283.8499079721    0.1588339660E-01 after    496 LBFGS steps, step: 0.0028673338
 Energy and RMS force=   -13283.8505463462    0.2186777074E-01 after    497 LBFGS steps, step: 0.0043070279
 Energy and RMS force=   -13283.8515363999    0.2086205983E-01 after    498 LBFGS steps, step: 0.0090296686
 Energy and RMS force=   -13283.8528634616    0.4328558867E-01 after    499 LBFGS steps, step: 0.0183449518
 Energy and RMS force=   -13283.8542944877    0.1837242904E-01 after    500 LBFGS steps, step: 0.0157876257
 Energy and RMS force=   -13283.8549822462    0.1575024874E-01 after    501 LBFGS steps, step: 0.0016777301
 Energy and RMS force=   -13283.8557349657    0.1675072388E-01 after    502 LBFGS steps, step: 0.0038516853
 Energy and RMS force=   -13283.8567467895    0.2356976277E-01 after    503 LBFGS steps, step: 0.0075897830
 Energy and RMS force=   -13283.8582713131    0.2177051066E-01 after    504 LBFGS steps, step: 0.0210990045
 Energy and RMS force=   -13283.8589549845    0.2482044297E-01 after    505 LBFGS steps, step: 0.0107795400
 Energy and RMS force=   -13283.8595302106    0.1737703680E-01 after    506 LBFGS steps, step: 0.0018440057
 Energy and RMS force=   -13283.8605196050    0.1738120794E-01 after    507 LBFGS steps, step: 0.0078285373
 Energy and RMS force=   -13283.8612681629    0.1971487923E-01 after    508 LBFGS steps, step: 0.0064330913
 Energy and RMS force=   -13283.8624780878    0.2105819121E-01 after    509 LBFGS steps, step: 0.0159756703
 Energy and RMS force=   -13283.8631736731    0.2374843887E-01 after    510 LBFGS steps, step: 0.0096438852
 Energy and RMS force=   -13283.8636962607    0.1883461909E-01 after    511 LBFGS steps, step: 0.0044495759
 Energy and RMS force=   -13283.8646328396    0.1857909863E-01 after    512 LBFGS steps, step: 0.0085626279
 Energy and RMS force=   -13283.8655626241    0.2810911481E-01 after    513 LBFGS steps, step: 0.0074841479
 Energy and RMS force=   -13283.8667593727    0.2613538750E-01 after    514 LBFGS steps, step: 0.0139160148
 Energy and RMS force=   -13283.8671855233    0.5340897055E-01 after    515 LBFGS steps, step: 0.0118856168
 Energy and RMS force=   -13283.8681037557    0.2166189880E-01 after    516 LBFGS steps, step: 0.0030845350
 Energy and RMS force=   -13283.8688631556    0.1951407074E-01 after    517 LBFGS steps, step: 0.0035029516
 Energy and RMS force=   -13283.8694042491    0.2600641902E-01 after    518 LBFGS steps, step: 0.0056036331
 Energy and RMS force=   -13283.8704064845    0.2085806964E-01 after    519 LBFGS steps, step: 0.0114084485
 Energy and RMS force=   -13283.8718588512    0.2580352933E-01 after    520 LBFGS steps, step: 0.0187909765
 Energy and RMS force=   -13283.8723775983    0.5320421199E-01 after    521 LBFGS steps, step: 0.0212502687
 Energy and RMS force=   -13283.8735161898    0.1744765397E-01 after    522 LBFGS steps, step: 0.0027560730
 Energy and RMS force=   -13283.8740237814    0.1304147009E-01 after    523 LBFGS steps, step: 0.0012232076
 Energy and RMS force=   -13283.8747282588    0.1562440263E-01 after    524 LBFGS steps, step: 0.0047655823
 Energy and RMS force=   -13283.8760913554    0.1862063260E-01 after    525 LBFGS steps, step: 0.0136659770
 Energy and RMS force=   -13283.8770247845    0.4450531482E-01 after    526 LBFGS steps, step: 0.0240593354
 Energy and RMS force=   -13283.8784238410    0.1675967859E-01 after    527 LBFGS steps, step: 0.0092915426
 Energy and RMS force=   -13283.8791035739    0.1292620640E-01 after    528 LBFGS steps, step: 0.0052287063
 Energy and RMS force=   -13283.8798779542    0.1531064274E-01 after    529 LBFGS steps, step: 0.0090688452
 Energy and RMS force=   -13283.8807199152    0.3043736727E-01 after    530 LBFGS steps, step: 0.0143149053
 Energy and RMS force=   -13283.8817037773    0.1648272225E-01 after    531 LBFGS steps, step: 0.0125036999
 Energy and RMS force=   -13283.8824014188    0.1320540370E-01 after    532 LBFGS steps, step: 0.0063648574
 Energy and RMS force=   -13283.8831952098    0.1684736107E-01 after    533 LBFGS steps, step: 0.0076499571
 Energy and RMS force=   -13283.8839700628    0.2896100213E-01 after    534 LBFGS steps, step: 0.0126962926
 Energy and RMS force=   -13283.8847937539    0.1818770095E-01 after    535 LBFGS steps, step: 0.0081746451
 Energy and RMS force=   -13283.8857356399    0.1354714321E-01 after    536 LBFGS steps, step: 0.0124061139
 Energy and RMS force=   -13283.8863827764    0.1829728217E-01 after    537 LBFGS steps, step: 0.0072821011
 Energy and RMS force=   -13283.8874956054    0.2210620436E-01 after    538 LBFGS steps, step: 0.0169883121
 Energy and RMS force=   -13283.8882453480    0.3040505428E-01 after    539 LBFGS steps, step: 0.0127728738
 Energy and RMS force=   -13283.8888738872    0.1706193420E-01 after    540 LBFGS steps, step: 0.0015111671
 Energy and RMS force=   -13283.8896271559    0.1551596571E-01 after    541 LBFGS steps, step: 0.0070315235
 Energy and RMS force=   -13283.8901716874    0.1675278765E-01 after    542 LBFGS steps, step: 0.0053177082
 Energy and RMS force=   -13283.8915267911    0.1554481394E-01 after    543 LBFGS steps, step: 0.0233692712
 Energy and RMS force=   -13283.8925636843    0.4622587394E-01 after    544 LBFGS steps, step: 0.0139213079
 Energy and RMS force=   -13283.8933001351    0.3000360397E-01 after    545 LBFGS steps, step: 0.0128284002
 Energy and RMS force=   -13283.8939937147    0.1609359848E-01 after    546 LBFGS steps, step: 0.0076791966
 Energy and RMS force=   -13283.8943915928    0.1368563613E-01 after    547 LBFGS steps, step: 0.0059606984
 Energy and RMS force=   -13283.8951772070    0.2553294371E-01 after    548 LBFGS steps, step: 0.0068157541
 Energy and RMS force=   -13283.8959540025    0.2106860405E-01 after    549 LBFGS steps, step: 0.0099947445
 Energy and RMS force=   -13283.8967482844    0.2718679606E-01 after    550 LBFGS steps, step: 0.0102899773
 Energy and RMS force=   -13283.8976090426    0.1758484678E-01 after    551 LBFGS steps, step: 0.0137907292
 Energy and RMS force=   -13283.8980256143    0.1667757119E-01 after    552 LBFGS steps, step: 0.0067182377
 Energy and RMS force=   -13283.8986002874    0.2252925889E-01 after    553 LBFGS steps, step: 0.0071478787
 Energy and RMS force=   -13283.8995732314    0.1708625435E-01 after    554 LBFGS steps, step: 0.0140034891
 Energy and RMS force=   -13283.9001643736    0.1481044680E-01 after    555 LBFGS steps, step: 0.0097132618
 Energy and RMS force=   -13283.9006615277    0.1702214240E-01 after    556 LBFGS steps, step: 0.0075360688
 Energy and RMS force=   -13283.9011577506    0.1824618671E-01 after    557 LBFGS steps, step: 0.0070748130
 Energy and RMS force=   -13283.9019771100    0.2641680456E-01 after    558 LBFGS steps, step: 0.0109055934
 Energy and RMS force=   -13283.9030774733    0.1431695873E-01 after    559 LBFGS steps, step: 0.0173751941
 Energy and RMS force=   -13283.9036221074    0.1782764767E-01 after    560 LBFGS steps, step: 0.0080094477
 Energy and RMS force=   -13283.9041763192    0.1688213666E-01 after    561 LBFGS steps, step: 0.0070888772
 Energy and RMS force=   -13283.9046039881    0.1615650175E-01 after    562 LBFGS steps, step: 0.0045275099
 Energy and RMS force=   -13283.9053315666    0.2343631539E-01 after    563 LBFGS steps, step: 0.0079831906
 Energy and RMS force=   -13283.9060466901    0.1396440872E-01 after    564 LBFGS steps, step: 0.0101762805
 Energy and RMS force=   -13283.9065220238    0.1797186537E-01 after    565 LBFGS steps, step: 0.0068499098
 Energy and RMS force=   -13283.9073114385    0.2316326592E-01 after    566 LBFGS steps, step: 0.0111463626
 Energy and RMS force=   -13283.9079684400    0.1475332992E-01 after    567 LBFGS steps, step: 0.0108826906
 Energy and RMS force=   -13283.9085643491    0.1878366991E-01 after    568 LBFGS steps, step: 0.0077837345
 Energy and RMS force=   -13283.9095000838    0.2316244381E-01 after    569 LBFGS steps, step: 0.0126948518
 Energy and RMS force=   -13283.9100444677    0.1642231765E-01 after    570 LBFGS steps, step: 0.0074160346
 Energy and RMS force=   -13283.9105375717    0.1850417690E-01 after    571 LBFGS steps, step: 0.0060222470
 Energy and RMS force=   -13283.9111573706    0.1632521108E-01 after    572 LBFGS steps, step: 0.0077444840
 Energy and RMS force=   -13283.9116481420    0.1597877006E-01 after    573 LBFGS steps, step: 0.0072163460
 Energy and RMS force=   -13283.9122226218    0.2406052191E-01 after    574 LBFGS steps, step: 0.0076801375
 Energy and RMS force=   -13283.9129872047    0.1516017806E-01 after    575 LBFGS steps, step: 0.0123277248
 Energy and RMS force=   -13283.9135886846    0.1714532953E-01 after    576 LBFGS steps, step: 0.0079862589
 Energy and RMS force=   -13283.9146051533    0.2870384759E-01 after    577 LBFGS steps, step: 0.0142238346
 Energy and RMS force=   -13283.9150523574    0.1422678098E-01 after    578 LBFGS steps, step: 0.0066610913
 Energy and RMS force=   -13283.9153525158    0.1473609590E-01 after    579 LBFGS steps, step: 0.0039928802
 Energy and RMS force=   -13283.9161484789    0.3425180227E-01 after    580 LBFGS steps, step: 0.0098221564
 Energy and RMS force=   -13283.9171179066    0.3402905537E-01 after    581 LBFGS steps, step: 0.0176747669
 Energy and RMS force=   -13283.9181056433    0.2449563223E-01 after    582 LBFGS steps, step: 0.0160411361
 Energy and RMS force=   -13283.9186075486    0.2268030804E-01 after    583 LBFGS steps, step: 0.0075084139
 Energy and RMS force=   -13283.9189191107    0.1547053231E-01 after    584 LBFGS steps, step: 0.0043670973
 Energy and RMS force=   -13283.9191959379    0.1491156343E-01 after    585 LBFGS steps, step: 0.0032409085
 Energy and RMS force=   -13283.9197138398    0.2082459617E-01 after    586 LBFGS steps, step: 0.0069557818
 Energy and RMS force=   -13283.9203930430    0.2143051383E-01 after    587 LBFGS steps, step: 0.0103423783
 Energy and RMS force=   -13283.9213923988    0.2441676833E-01 after    588 LBFGS steps, step: 0.0157968113
 Energy and RMS force=   -13283.9223374290    0.3233702776E-01 after    589 LBFGS steps, step: 0.0186494998
 Energy and RMS force=   -13283.9227690100    0.1447810138E-01 after    590 LBFGS steps, step: 0.0037400722
 Energy and RMS force=   -13283.9231459294    0.1672438495E-01 after    591 LBFGS steps, step: 0.0026744426
 Energy and RMS force=   -13283.9236260151    0.1631943608E-01 after    592 LBFGS steps, step: 0.0052084309
 Energy and RMS force=   -13283.9250049658    0.2011956532E-01 after    593 LBFGS steps, step: 0.0214862709
 energy increased from    -13283.9250049658 to    -13283.9248024759 decreasing step to         0.0023051948
 Energy and RMS force=   -13283.9251836365    0.1584199091E-01 after    594 LBFGS steps, step: 0.0023051948
 Energy and RMS force=   -13283.9259062184    0.1416520167E-01 after    595 LBFGS steps, step: 0.0135035468
 Energy and RMS force=   -13283.9263770684    0.1642729675E-01 after    596 LBFGS steps, step: 0.0074495079
 Energy and RMS force=   -13283.9272336065    0.1435767328E-01 after    597 LBFGS steps, step: 0.0136163084
 Energy and RMS force=   -13283.9280980880    0.4366616116E-01 after    598 LBFGS steps, step: 0.0144221474
 Energy and RMS force=   -13283.9286680443    0.2279544922E-01 after    599 LBFGS steps, step: 0.0077292892
 Energy and RMS force=   -13283.9291059047    0.1713451705E-01 after    600 LBFGS steps, step: 0.0052704942
 Energy and RMS force=   -13283.9294307170    0.1367694695E-01 after    601 LBFGS steps, step: 0.0041210478
 Energy and RMS force=   -13283.9300192667    0.1917115994E-01 after    602 LBFGS steps, step: 0.0083388266
 Energy and RMS force=   -13283.9306914392    0.1655142280E-01 after    603 LBFGS steps, step: 0.0116827995
 Energy and RMS force=   -13283.9314040758    0.2197000894E-01 after    604 LBFGS steps, step: 0.0123686682
 Energy and RMS force=   -13283.9321990119    0.1673758159E-01 after    605 LBFGS steps, step: 0.0142472621
 Energy and RMS force=   -13283.9326989720    0.1360832743E-01 after    606 LBFGS steps, step: 0.0078691659
 Energy and RMS force=   -13283.9332957721    0.2124950059E-01 after    607 LBFGS steps, step: 0.0074023401
 Energy and RMS force=   -13283.9340287211    0.1382197643E-01 after    608 LBFGS steps, step: 0.0099805892
 Energy and RMS force=   -13283.9345579116    0.1539703466E-01 after    609 LBFGS steps, step: 0.0078074167
 Energy and RMS force=   -13283.9354167573    0.2603662825E-01 after    610 LBFGS steps, step: 0.0142897713
 Energy and RMS force=   -13283.9359402573    0.1704498345E-01 after    611 LBFGS steps, step: 0.0115744459
 Energy and RMS force=   -13283.9363860694    0.1537984433E-01 after    612 LBFGS steps, step: 0.0074827396
 Energy and RMS force=   -13283.9372151922    0.3264536929E-01 after    613 LBFGS steps, step: 0.0180688316
 Energy and RMS force=   -13283.9377179405    0.1650998103E-01 after    614 LBFGS steps, step: 0.0043359516
 Energy and RMS force=   -13283.9381779364    0.1266573275E-01 after    615 LBFGS steps, step: 0.0046922729
 Energy and RMS force=   -13283.9386120241    0.1421995461E-01 after    616 LBFGS steps, step: 0.0057340438
 Energy and RMS force=   -13283.9394178823    0.1854548040E-01 after    617 LBFGS steps, step: 0.0156717495
 Energy and RMS force=   -13283.9398981023    0.2287565149E-01 after    618 LBFGS steps, step: 0.0121715782
 Energy and RMS force=   -13283.9404866439    0.1861302489E-01 after    619 LBFGS steps, step: 0.0055224249
 Energy and RMS force=   -13283.9410310150    0.1353233084E-01 after    620 LBFGS steps, step: 0.0074703863
 Energy and RMS force=   -13283.9413092384    0.1433896163E-01 after    621 LBFGS steps, step: 0.0044738508
 Energy and RMS force=   -13283.9421670186    0.2506301805E-01 after    622 LBFGS steps, step: 0.0168389621
 Energy and RMS force=   -13283.9427792060    0.1265525788E-01 after    623 LBFGS steps, step: 0.0122386967
 Energy and RMS force=   -13283.9430660466    0.1070014051E-01 after    624 LBFGS steps, step: 0.0044230575
 Energy and RMS force=   -13283.9434851390    0.1407344473E-01 after    625 LBFGS steps, step: 0.0050897730
 Energy and RMS force=   -13283.9440586197    0.1351669413E-01 after    626 LBFGS steps, step: 0.0089722824
 Energy and RMS force=   -13283.9444944725    0.1239975847E-01 after    627 LBFGS steps, step: 0.0076433751
 Energy and RMS force=   -13283.9449030449    0.1199130841E-01 after    628 LBFGS steps, step: 0.0081691192
 Energy and RMS force=   -13283.9452873040    0.1253906427E-01 after    629 LBFGS steps, step: 0.0068856779
 Energy and RMS force=   -13283.9458127024    0.1376404997E-01 after    630 LBFGS steps, step: 0.0091843273
 Energy and RMS force=   -13283.9465442842    0.2128239591E-01 after    631 LBFGS steps, step: 0.0147617362
 Energy and RMS force=   -13283.9470936185    0.1130984609E-01 after    632 LBFGS steps, step: 0.0095509909
 Energy and RMS force=   -13283.9474955087    0.1080804292E-01 after    633 LBFGS steps, step: 0.0061319736
 Energy and RMS force=   -13283.9480748431    0.1444462853E-01 after    634 LBFGS steps, step: 0.0082293516
 Energy and RMS force=   -13283.9486217708    0.2000577334E-01 after    635 LBFGS steps, step: 0.0158926618
 Energy and RMS force=   -13283.9490929549    0.1164759565E-01 after    636 LBFGS steps, step: 0.0050352394
 Energy and RMS force=   -13283.9493904782    0.1056828349E-01 after    637 LBFGS steps, step: 0.0032165190
 Energy and RMS force=   -13283.9497483168    0.1182392787E-01 after    638 LBFGS steps, step: 0.0064830314
 Energy and RMS force=   -13283.9503450819    0.1640895577E-01 after    639 LBFGS steps, step: 0.0103339211
 Energy and RMS force=   -13283.9510153579    0.1928705690E-01 after    640 LBFGS steps, step: 0.0179518109
 Energy and RMS force=   -13283.9513279862    0.9567636845E-02 after    641 LBFGS steps, step: 0.0069189726
 Energy and RMS force=   -13283.9515435285    0.1257718888E-01 after    642 LBFGS steps, step: 0.0041024830
 Energy and RMS force=   -13283.9518867774    0.1470016107E-01 after    643 LBFGS steps, step: 0.0050459209
 Energy and RMS force=   -13283.9524881199    0.1738399476E-01 after    644 LBFGS steps, step: 0.0135750104
 Energy and RMS force=   -13283.9527928705    0.1024783328E-01 after    645 LBFGS steps, step: 0.0043320330
 Energy and RMS force=   -13283.9529603402    0.9921186216E-02 after    646 LBFGS steps, step: 0.0015867109
 Energy and RMS force=   -13283.9533056552    0.1157582728E-01 after    647 LBFGS steps, step: 0.0041080914
 Energy and RMS force=   -13283.9538661425    0.1684928701E-01 after    648 LBFGS steps, step: 0.0106462755
 Energy and RMS force=   -13283.9542666113    0.1075608690E-01 after    649 LBFGS steps, step: 0.0099518071
 Energy and RMS force=   -13283.9545887727    0.1317540570E-01 after    650 LBFGS steps, step: 0.0084441540
 Energy and RMS force=   -13283.9549546450    0.9889244511E-02 after    651 LBFGS steps, step: 0.0087810312
 Energy and RMS force=   -13283.9553008368    0.1357529916E-01 after    652 LBFGS steps, step: 0.0070126916
 Energy and RMS force=   -13283.9557032325    0.9867201676E-02 after    653 LBFGS steps, step: 0.0069991527
 Energy and RMS force=   -13283.9559658707    0.1035096197E-01 after    654 LBFGS steps, step: 0.0038802574
 Energy and RMS force=   -13283.9562237499    0.1050350344E-01 after    655 LBFGS steps, step: 0.0035083469
 Energy and RMS force=   -13283.9564912784    0.9596508314E-02 after    656 LBFGS steps, step: 0.0046645966
 Energy and RMS force=   -13283.9568909934    0.1476300440E-01 after    657 LBFGS steps, step: 0.0078562291
 Energy and RMS force=   -13283.9573475005    0.9539121176E-02 after    658 LBFGS steps, step: 0.0123114711
 Energy and RMS force=   -13283.9575495105    0.9235194841E-02 after    659 LBFGS steps, step: 0.0052930154
 Energy and RMS force=   -13283.9578038321    0.9645547845E-02 after    660 LBFGS steps, step: 0.0053338227
 Energy and RMS force=   -13283.9581468915    0.1225204113E-01 after    661 LBFGS steps, step: 0.0062467871
 Energy and RMS force=   -13283.9585515657    0.8622349036E-02 after    662 LBFGS steps, step: 0.0078563614
 Energy and RMS force=   -13283.9588563137    0.1221127557E-01 after    663 LBFGS steps, step: 0.0057073150
 Energy and RMS force=   -13283.9592171346    0.8221206319E-02 after    664 LBFGS steps, step: 0.0074251616
 Energy and RMS force=   -13283.9594660350    0.9290804159E-02 after    665 LBFGS steps, step: 0.0051590134
 Energy and RMS force=   -13283.9598634553    0.9009822033E-02 after    666 LBFGS steps, step: 0.0089579472
 Energy and RMS force=   -13283.9601720681    0.1044392116E-01 after    667 LBFGS steps, step: 0.0076380633
 Energy and RMS force=   -13283.9604759620    0.8723410870E-02 after    668 LBFGS steps, step: 0.0076797707
 Energy and RMS force=   -13283.9607713582    0.1207465976E-01 after    669 LBFGS steps, step: 0.0066552177
 Energy and RMS force=   -13283.9610611499    0.7848420282E-02 after    670 LBFGS steps, step: 0.0054912850
 Energy and RMS force=   -13283.9613183868    0.1075333768E-01 after    671 LBFGS steps, step: 0.0040187656
 Energy and RMS force=   -13283.9615466194    0.7966432292E-02 after    672 LBFGS steps, step: 0.0037926380
 Energy and RMS force=   -13283.9617356620    0.8488316411E-02 after    673 LBFGS steps, step: 0.0040618980
 Energy and RMS force=   -13283.9619839632    0.1071746523E-01 after    674 LBFGS steps, step: 0.0059730356
 Energy and RMS force=   -13283.9622265969    0.8472760251E-02 after    675 LBFGS steps, step: 0.0071866916
 Energy and RMS force=   -13283.9624991236    0.1218776507E-01 after    676 LBFGS steps, step: 0.0059395512
 Energy and RMS force=   -13283.9628609283    0.9548296789E-02 after    677 LBFGS steps, step: 0.0091562234
 Energy and RMS force=   -13283.9630103118    0.7241193067E-02 after    678 LBFGS steps, step: 0.0028927185
 Energy and RMS force=   -13283.9631520215    0.7778492088E-02 after    679 LBFGS steps, step: 0.0028336703
 Energy and RMS force=   -13283.9633773416    0.1032522206E-01 after    680 LBFGS steps, step: 0.0042337826
 Energy and RMS force=   -13283.9636969486    0.7992120693E-02 after    681 LBFGS steps, step: 0.0089206641
 Energy and RMS force=   -13283.9640241564    0.1677860567E-01 after    682 LBFGS steps, step: 0.0069030375
 Energy and RMS force=   -13283.9644168322    0.8452483473E-02 after    683 LBFGS steps, step: 0.0112997988
 Energy and RMS force=   -13283.9646052392    0.9122250093E-02 after    684 LBFGS steps, step: 0.0031869427
 Energy and RMS force=   -13283.9649066343    0.2775222368E-01 after    685 LBFGS steps, step: 0.0118184068
 Energy and RMS force=   -13283.9651525933    0.8283322836E-02 after    686 LBFGS steps, step: 0.0007399783
 Energy and RMS force=   -13283.9652634311    0.6754459500E-02 after    687 LBFGS steps, step: 0.0021965375
 Energy and RMS force=   -13283.9654026760    0.7646864358E-02 after    688 LBFGS steps, step: 0.0036863832
 Energy and RMS force=   -13283.9657704964    0.1010730583E-01 after    689 LBFGS steps, step: 0.0112950178
 Energy and RMS force=   -13283.9660962697    0.1685225448E-01 after    690 LBFGS steps, step: 0.0100282041
 Energy and RMS force=   -13283.9664140444    0.9219819732E-02 after    691 LBFGS steps, step: 0.0075134150
 Energy and RMS force=   -13283.9666509550    0.7168506825E-02 after    692 LBFGS steps, step: 0.0037706097
 Energy and RMS force=   -13283.9668286783    0.8862514802E-02 after    693 LBFGS steps, step: 0.0024809782
 Energy and RMS force=   -13283.9670888511    0.1067427933E-01 after    694 LBFGS steps, step: 0.0053793014
 Energy and RMS force=   -13283.9672511631    0.2012605770E-01 after    695 LBFGS steps, step: 0.0096332935
 Energy and RMS force=   -13283.9675159873    0.8295321406E-02 after    696 LBFGS steps, step: 0.0032397655
 Energy and RMS force=   -13283.9676949541    0.7248418092E-02 after    697 LBFGS steps, step: 0.0047989467
 Energy and RMS force=   -13283.9678441059    0.8956456870E-02 after    698 LBFGS steps, step: 0.0047595783
 Energy and RMS force=   -13283.9681668040    0.9159520528E-02 after    699 LBFGS steps, step: 0.0093381169
 Energy and RMS force=   -13283.9684084167    0.1675700799E-01 after    700 LBFGS steps, step: 0.0108510616
 Energy and RMS force=   -13283.9686450316    0.7285335121E-02 after    701 LBFGS steps, step: 0.0029117505
 Energy and RMS force=   -13283.9688098384    0.8306287392E-02 after    702 LBFGS steps, step: 0.0018243060
 Energy and RMS force=   -13283.9689821542    0.9578766137E-02 after    703 LBFGS steps, step: 0.0025471229
 Energy and RMS force=   -13283.9693505197    0.1071172192E-01 after    704 LBFGS steps, step: 0.0102392508
 Energy and RMS force=   -13283.9696030322    0.9973889830E-02 after    705 LBFGS steps, step: 0.0111024631
 Energy and RMS force=   -13283.9697841287    0.6158030730E-02 after    706 LBFGS steps, step: 0.0039442116
 Energy and RMS force=   -13283.9699857261    0.9081379924E-02 after    707 LBFGS steps, step: 0.0051008479
 Energy and RMS force=   -13283.9701484077    0.8126354203E-02 after    708 LBFGS steps, step: 0.0041265034
 Energy and RMS force=   -13283.9703982884    0.1057366655E-01 after    709 LBFGS steps, step: 0.0080906943
 Energy and RMS force=   -13283.9705960820    0.1098228889E-01 after    710 LBFGS steps, step: 0.0079173618
 Energy and RMS force=   -13283.9707558986    0.8482431576E-02 after    711 LBFGS steps, step: 0.0013099831
 Energy and RMS force=   -13283.9709402496    0.9014720475E-02 after    712 LBFGS steps, step: 0.0028101626
 Energy and RMS force=   -13283.9711216905    0.9676495181E-02 after    713 LBFGS steps, step: 0.0038220607
 Energy and RMS force=   -13283.9714595574    0.1152622030E-01 after    714 LBFGS steps, step: 0.0157797113
 Energy and RMS force=   -13283.9716388187    0.7053608418E-02 after    715 LBFGS steps, step: 0.0042909233
 Energy and RMS force=   -13283.9717575045    0.7594479671E-02 after    716 LBFGS steps, step: 0.0022158930
 Energy and RMS force=   -13283.9719927524    0.9872746328E-02 after    717 LBFGS steps, step: 0.0057957450
 Energy and RMS force=   -13283.9722042647    0.9742661055E-02 after    718 LBFGS steps, step: 0.0070862043
 Energy and RMS force=   -13283.9723680190    0.6998770226E-02 after    719 LBFGS steps, step: 0.0050215386
 Energy and RMS force=   -13283.9725526128    0.9981352657E-02 after    720 LBFGS steps, step: 0.0057862829
 Energy and RMS force=   -13283.9727014860    0.7351574696E-02 after    721 LBFGS steps, step: 0.0043804355
 Energy and RMS force=   -13283.9728548818    0.8578822784E-02 after    722 LBFGS steps, step: 0.0043303985
 Energy and RMS force=   -13283.9730582870    0.1200212346E-01 after    723 LBFGS steps, step: 0.0052180656
 Energy and RMS force=   -13283.9732234703    0.9691491511E-02 after    724 LBFGS steps, step: 0.0050070827
 Energy and RMS force=   -13283.9733755714    0.1169931708E-01 after    725 LBFGS steps, step: 0.0038207016
 Energy and RMS force=   -13283.9735902282    0.7392828868E-02 after    726 LBFGS steps, step: 0.0061731803
 Energy and RMS force=   -13283.9737143980    0.6384939019E-02 after    727 LBFGS steps, step: 0.0031058763
 Energy and RMS force=   -13283.9739103161    0.9133004948E-02 after    728 LBFGS steps, step: 0.0048973452
 Energy and RMS force=   -13283.9741553501    0.8226183485E-02 after    729 LBFGS steps, step: 0.0081414391
 Energy and RMS force=   -13283.9742579271    0.5805021298E-02 after    730 LBFGS steps, step: 0.0040105116
 Energy and RMS force=   -13283.9743473344    0.6212913920E-02 after    731 LBFGS steps, step: 0.0029595177
 Energy and RMS force=   -13283.9744777318    0.6775826518E-02 after    732 LBFGS steps, step: 0.0037081251
 Energy and RMS force=   -13283.9746748489    0.6809772989E-02 after    733 LBFGS steps, step: 0.0059280169
 Energy and RMS force=   -13283.9748385689    0.1154128032E-01 after    734 LBFGS steps, step: 0.0051584210
 Energy and RMS force=   -13283.9749920055    0.9005723413E-02 after    735 LBFGS steps, step: 0.0050776859
 Energy and RMS force=   -13283.9751260250    0.7985569135E-02 after    736 LBFGS steps, step: 0.0046079462
 Energy and RMS force=   -13283.9753099165    0.5581337873E-02 after    737 LBFGS steps, step: 0.0055899362
 Energy and RMS force=   -13283.9754668964    0.5694948039E-02 after    738 LBFGS steps, step: 0.0041191270
 Energy and RMS force=   -13283.9756419975    0.1812959527E-01 after    739 LBFGS steps, step: 0.0077592271
 Energy and RMS force=   -13283.9757784918    0.7423231221E-02 after    740 LBFGS steps, step: 0.0020623244
 Energy and RMS force=   -13283.9759053458    0.7527176639E-02 after    741 LBFGS steps, step: 0.0033999321
 Energy and RMS force=   -13283.9759844427    0.7119512184E-02 after    742 LBFGS steps, step: 0.0023309420
 Energy and RMS force=   -13283.9762123185    0.9640271136E-02 after    743 LBFGS steps, step: 0.0081805470
 Energy and RMS force=   -13283.9763834483    0.8280465262E-02 after    744 LBFGS steps, step: 0.0069175825
 Energy and RMS force=   -13283.9764962001    0.6436765562E-02 after    745 LBFGS steps, step: 0.0025226217
 Energy and RMS force=   -13283.9766243594    0.5989840529E-02 after    746 LBFGS steps, step: 0.0031467823
 Energy and RMS force=   -13283.9767533894    0.8288223027E-02 after    747 LBFGS steps, step: 0.0036207582
 Energy and RMS force=   -13283.9769584659    0.6106401020E-02 after    748 LBFGS steps, step: 0.0085922697
 Energy and RMS force=   -13283.9771142928    0.7282655667E-02 after    749 LBFGS steps, step: 0.0051356386
 Energy and RMS force=   -13283.9773239393    0.6578550682E-02 after    750 LBFGS steps, step: 0.0077264889
 Energy and RMS force=   -13283.9774349991    0.1071358365E-01 after    751 LBFGS steps, step: 0.0047186038
 Energy and RMS force=   -13283.9775617422    0.7484948896E-02 after    752 LBFGS steps, step: 0.0022009981
 Energy and RMS force=   -13283.9776850525    0.5250863436E-02 after    753 LBFGS steps, step: 0.0025545096
 Energy and RMS force=   -13283.9777531353    0.5862200595E-02 after    754 LBFGS steps, step: 0.0028467546
 Energy and RMS force=   -13283.9779417339    0.1150207569E-01 after    755 LBFGS steps, step: 0.0061782205
 Energy and RMS force=   -13283.9780954645    0.6721048280E-02 after    756 LBFGS steps, step: 0.0074599729
 Energy and RMS force=   -13283.9781895216    0.5084317172E-02 after    757 LBFGS steps, step: 0.0043336825
 Energy and RMS force=   -13283.9782908643    0.5483136654E-02 after    758 LBFGS steps, step: 0.0033326553
 Energy and RMS force=   -13283.9784259960    0.1034354098E-01 after    759 LBFGS steps, step: 0.0044920458
 Energy and RMS force=   -13283.9785509278    0.6059457803E-02 after    760 LBFGS steps, step: 0.0042734078
 Energy and RMS force=   -13283.9786347347    0.5595855180E-02 after    761 LBFGS steps, step: 0.0029509273
 Energy and RMS force=   -13283.9787722792    0.8694382144E-02 after    762 LBFGS steps, step: 0.0051058596
 Energy and RMS force=   -13283.9788625333    0.6133274911E-02 after    763 LBFGS steps, step: 0.0033310081
 Energy and RMS force=   -13283.9789614811    0.5572409337E-02 after    764 LBFGS steps, step: 0.0033577223
 Energy and RMS force=   -13283.9790846298    0.7834982235E-02 after    765 LBFGS steps, step: 0.0046028903
 Energy and RMS force=   -13283.9791981461    0.6369442647E-02 after    766 LBFGS steps, step: 0.0043657748
 Energy and RMS force=   -13283.9793318160    0.9989898403E-02 after    767 LBFGS steps, step: 0.0049564916
 Energy and RMS force=   -13283.9794357662    0.4718355440E-02 after    768 LBFGS steps, step: 0.0039326768
 Energy and RMS force=   -13283.9794357662    0.4718355440E-02 after    768 LBFGS steps
Qu          5 E=   -13283.9794357662 steps=  768 RMS= 0.47184E-02 Markov E=    -13283.38290     t=     1816.7
 HBONDMATRIX> New group found, creating group    3
 HBONDMATRIX> New group so step auto-accepted
Acceptance ratio for run=     0.00000 Step=     0.00000 Angular step factor=     0.00000 T=     0.90000
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13293.6513505881    0.4349192126E-02 after      0 LBFGS steps
 energy increased from    -13293.6513505881 to    -13216.0755418349 decreasing step to         0.0009885226
 energy increased from    -13293.6513505881 to    -13292.8769073692 decreasing step to         0.0000988523
 energy increased from    -13293.6513505881 to    -13293.6436308596 decreasing step to         0.0000098852
 Energy and RMS force=   -13293.6512761884    0.3555665633     after      1 LBFGS steps, step: 0.0000098852
 Energy and RMS force=   -13293.6513506569    0.5494545101E-02 after      2 LBFGS steps, step: 0.0000095620
 Energy and RMS force=   -13293.6513506962    0.5384775245E-02 after      3 LBFGS steps, step: 0.0000001479
 Energy and RMS force=   -13293.6513547545    0.2018961886E-01 after      4 LBFGS steps, step: 0.0000265462
 Energy and RMS force=   -13293.6513554290    0.1854233284E-01 after      5 LBFGS steps, step: 0.0000170533
 Energy and RMS force=   -13293.6513557234    0.9159490855E-02 after      6 LBFGS steps, step: 0.0000016697
 Energy and RMS force=   -13293.6513557847    0.3200278278E-02 after      7 LBFGS steps, step: 0.0000007811
 Energy and RMS force=   -13293.6513558000    0.3186878772E-02 after      8 LBFGS steps, step: 0.0000001592
 Energy and RMS force=   -13293.6513566372    0.1806007341E-01 after      9 LBFGS steps, step: 0.0000084728
 Energy and RMS force=   -13293.6513578272    0.3154258028E-01 after     10 LBFGS steps, step: 0.0000136189
 Energy and RMS force=   -13293.6513601412    0.4143987510E-01 after     11 LBFGS steps, step: 0.0000299036
 Energy and RMS force=   -13293.6513622695    0.3188576344E-01 after     12 LBFGS steps, step: 0.0000304284
 Energy and RMS force=   -13293.6513635250    0.1058532678E-01 after     13 LBFGS steps, step: 0.0000169333
 Energy and RMS force=   -13293.6513639536    0.9623469703E-02 after     14 LBFGS steps, step: 0.0000037658
 Energy and RMS force=   -13293.6513641759    0.1645735812E-01 after     15 LBFGS steps, step: 0.0000013666
 Energy and RMS force=   -13293.6513647436    0.2773805488E-01 after     16 LBFGS steps, step: 0.0000030156
 Energy and RMS force=   -13293.6513659640    0.4171031967E-01 after     17 LBFGS steps, step: 0.0000090523
 Energy and RMS force=   -13293.6513685429    0.5533953432E-01 after     18 LBFGS steps, step: 0.0000274327
 Energy and RMS force=   -13293.6513722434    0.5417894198E-01 after     19 LBFGS steps, step: 0.0000536746
 Energy and RMS force=   -13293.6513788672    0.4030381981E-01 after     20 LBFGS steps, step: 0.0000988196
 Energy and RMS force=   -13293.6513830415    0.3608642703E-02 after     21 LBFGS steps, step: 0.0000879269
 Energy and RMS force=   -13293.6513835432    0.8491507091E-02 after     22 LBFGS steps, step: 0.0000064896
 Energy and RMS force=   -13293.6513837428    0.9463347682E-02 after     23 LBFGS steps, step: 0.0000063645
 Energy and RMS force=   -13293.6513848836    0.8484446119E-02 after     24 LBFGS steps, step: 0.0000098073
 Energy and RMS force=   -13293.6513919831    0.1005984811E-01 after     25 LBFGS steps, step: 0.0001085778
 Energy and RMS force=   -13293.6513943470    0.1586053129E-01 after     26 LBFGS steps, step: 0.0000605716
 Energy and RMS force=   -13293.6513955104    0.1214889437E-01 after     27 LBFGS steps, step: 0.0000353790
 Energy and RMS force=   -13293.6513964476    0.6300080265E-02 after     28 LBFGS steps, step: 0.0000193240
 Energy and RMS force=   -13293.6513976717    0.9014057989E-02 after     29 LBFGS steps, step: 0.0000220847
 Energy and RMS force=   -13293.6513992919    0.2267468289E-01 after     30 LBFGS steps, step: 0.0000272991
 Energy and RMS force=   -13293.6514019374    0.3822062007E-01 after     31 LBFGS steps, step: 0.0000461098
 Energy and RMS force=   -13293.6514050774    0.4272155003E-01 after     32 LBFGS steps, step: 0.0000606642
 Energy and RMS force=   -13293.6514082057    0.2777975601E-01 after     33 LBFGS steps, step: 0.0000632046
 Energy and RMS force=   -13293.6514100066    0.4089919486E-02 after     34 LBFGS steps, step: 0.0000432940
 Energy and RMS force=   -13293.6514104573    0.1276068584E-01 after     35 LBFGS steps, step: 0.0000072616
 Energy and RMS force=   -13293.6514109412    0.2221725195E-01 after     36 LBFGS steps, step: 0.0000061067
 Energy and RMS force=   -13293.6514118295    0.3149085819E-01 after     37 LBFGS steps, step: 0.0000126264
 Energy and RMS force=   -13293.6514134571    0.3715516275E-01 after     38 LBFGS steps, step: 0.0000299426
 Energy and RMS force=   -13293.6514155079    0.2963820256E-01 after     39 LBFGS steps, step: 0.0000477209
 Energy and RMS force=   -13293.6514169330    0.1104564631E-01 after     40 LBFGS steps, step: 0.0000410261
 Energy and RMS force=   -13293.6514173672    0.5520958501E-02 after     41 LBFGS steps, step: 0.0000141117
 Energy and RMS force=   -13293.6514174979    0.9712176389E-02 after     42 LBFGS steps, step: 0.0000032811
 Energy and RMS force=   -13293.6514177103    0.1399846073E-01 after     43 LBFGS steps, step: 0.0000039804
 Energy and RMS force=   -13293.6514182790    0.2055093362E-01 after     44 LBFGS steps, step: 0.0000066260
 Energy and RMS force=   -13293.6514196319    0.2907006073E-01 after     45 LBFGS steps, step: 0.0000173741
 Energy and RMS force=   -13293.6514223350    0.3612781313E-01 after     46 LBFGS steps, step: 0.0000476792
 Energy and RMS force=   -13293.6514261831    0.3302647664E-01 after     47 LBFGS steps, step: 0.0000914083
 Energy and RMS force=   -13293.6514304230    0.1939837201E-01 after     48 LBFGS steps, step: 0.0001120286
 Energy and RMS force=   -13293.6514333410    0.5592029733E-02 after     49 LBFGS steps, step: 0.0001019717
 Energy and RMS force=   -13293.6514342445    0.1410548745E-01 after     50 LBFGS steps, step: 0.0000223285
 Energy and RMS force=   -13293.6514354572    0.2100872194E-01 after     51 LBFGS steps, step: 0.0000199996
 Energy and RMS force=   -13293.6514371311    0.2238060457E-01 after     52 LBFGS steps, step: 0.0000289256
 Energy and RMS force=   -13293.6514410384    0.1731828252E-01 after     53 LBFGS steps, step: 0.0000780115
 Energy and RMS force=   -13293.6514469285    0.4832335520E-02 after     54 LBFGS steps, step: 0.0001610033
 Energy and RMS force=   -13293.6514494269    0.1590812052E-01 after     55 LBFGS steps, step: 0.0000760209
 Energy and RMS force=   -13293.6514518991    0.2364085490E-01 after     56 LBFGS steps, step: 0.0000678155
 Energy and RMS force=   -13293.6514540813    0.2089349993E-01 after     57 LBFGS steps, step: 0.0000534279
 Energy and RMS force=   -13293.6514565661    0.9004643068E-02 after     58 LBFGS steps, step: 0.0000566836
 Energy and RMS force=   -13293.6514580599    0.7903648702E-02 after     59 LBFGS steps, step: 0.0000413788
 Energy and RMS force=   -13293.6514587104    0.1374702708E-01 after     60 LBFGS steps, step: 0.0000134539
 Energy and RMS force=   -13293.6514601995    0.2152833569E-01 after     61 LBFGS steps, step: 0.0000315458
 Energy and RMS force=   -13293.6514622314    0.2388944875E-01 after     62 LBFGS steps, step: 0.0000520172
 Energy and RMS force=   -13293.6514655063    0.1804794870E-01 after     63 LBFGS steps, step: 0.0000926227
 Energy and RMS force=   -13293.6514684309    0.3850983633E-02 after     64 LBFGS steps, step: 0.0001058511
 Energy and RMS force=   -13293.6514695062    0.9320739105E-02 after     65 LBFGS steps, step: 0.0000384894
 Energy and RMS force=   -13293.6514703242    0.1548961035E-01 after     66 LBFGS steps, step: 0.0000190796
 Energy and RMS force=   -13293.6514715545    0.1916458057E-01 after     67 LBFGS steps, step: 0.0000250070
 Energy and RMS force=   -13293.6514736729    0.1762786661E-01 after     68 LBFGS steps, step: 0.0000504320
 Energy and RMS force=   -13293.6514785089    0.1366820035E-01 after     69 LBFGS steps, step: 0.0001246294
 Energy and RMS force=   -13293.6514853100    0.3999864911E-02 after     70 LBFGS steps, step: 0.0002287172
 Energy and RMS force=   -13293.6514877557    0.6115896330E-02 after     71 LBFGS steps, step: 0.0000911460
 Energy and RMS force=   -13293.6514890176    0.6952650508E-02 after     72 LBFGS steps, step: 0.0000300972
 Energy and RMS force=   -13293.6514920909    0.6288309073E-02 after     73 LBFGS steps, step: 0.0000602924
 Energy and RMS force=   -13293.6515039458    0.4645037550E-02 after     74 LBFGS steps, step: 0.0003218385
 Energy and RMS force=   -13293.6515125518    0.4530597615E-02 after     75 LBFGS steps, step: 0.0002766954
 Energy and RMS force=   -13293.6515233176    0.2369160877E-01 after     76 LBFGS steps, step: 0.0004154827
 Energy and RMS force=   -13293.6515290679    0.7821048652E-02 after     77 LBFGS steps, step: 0.0002281995
 Energy and RMS force=   -13293.6515325667    0.4747017968E-02 after     78 LBFGS steps, step: 0.0000977874
 Energy and RMS force=   -13293.6515367639    0.6137487563E-02 after     79 LBFGS steps, step: 0.0000923223
 Energy and RMS force=   -13293.6515419288    0.7354614246E-02 after     80 LBFGS steps, step: 0.0001315561
 Energy and RMS force=   -13293.6515538688    0.1495569384E-01 after     81 LBFGS steps, step: 0.0003309330
 Energy and RMS force=   -13293.6515739256    0.1028432035E-01 after     82 LBFGS steps, step: 0.0007651349
 Energy and RMS force=   -13293.6515897021    0.9375724339E-02 after     83 LBFGS steps, step: 0.0004679846
 Energy and RMS force=   -13293.6516357793    0.3833871851E-01 after     84 LBFGS steps, step: 0.0016277570
 Energy and RMS force=   -13293.6516549106    0.1368468287E-01 after     85 LBFGS steps, step: 0.0007133785
 Energy and RMS force=   -13293.6516610624    0.7586661612E-02 after     86 LBFGS steps, step: 0.0001530649
 Energy and RMS force=   -13293.6516661494    0.4999435769E-02 after     87 LBFGS steps, step: 0.0000751325
 Energy and RMS force=   -13293.6516728961    0.8577404979E-02 after     88 LBFGS steps, step: 0.0001588593
 Energy and RMS force=   -13293.6516806625    0.1059730652E-01 after     89 LBFGS steps, step: 0.0002541682
 Energy and RMS force=   -13293.6516984600    0.7484114365E-02 after     90 LBFGS steps, step: 0.0006212240
 Energy and RMS force=   -13293.6517189470    0.8399990294E-02 after     91 LBFGS steps, step: 0.0007880454
 Energy and RMS force=   -13293.6517437534    0.1219630321E-01 after     92 LBFGS steps, step: 0.0009912256
 Energy and RMS force=   -13293.6517668844    0.1454313013E-01 after     93 LBFGS steps, step: 0.0008375852
 Energy and RMS force=   -13293.6517817026    0.7294211770E-02 after     94 LBFGS steps, step: 0.0004238092
 Energy and RMS force=   -13293.6517911108    0.6466416912E-02 after     95 LBFGS steps, step: 0.0002503237
 Energy and RMS force=   -13293.6518059207    0.8210970695E-02 after     96 LBFGS steps, step: 0.0003872095
 Energy and RMS force=   -13293.6518403899    0.9363656392E-02 after     97 LBFGS steps, step: 0.0012936916
 Energy and RMS force=   -13293.6518514988    0.8003203272E-02 after     98 LBFGS steps, step: 0.0004837761
 Energy and RMS force=   -13293.6518639251    0.8166692704E-02 after     99 LBFGS steps, step: 0.0005723049
 Energy and RMS force=   -13293.6518907456    0.1351194859E-01 after    100 LBFGS steps, step: 0.0008730217
 Energy and RMS force=   -13293.6519226210    0.5532882675E-02 after    101 LBFGS steps, step: 0.0012863024
 Energy and RMS force=   -13293.6519306118    0.7421062783E-02 after    102 LBFGS steps, step: 0.0001708669
 Energy and RMS force=   -13293.6519387344    0.5825815378E-02 after    103 LBFGS steps, step: 0.0001114713
 Energy and RMS force=   -13293.6519515388    0.6442148098E-02 after    104 LBFGS steps, step: 0.0002612523
 Energy and RMS force=   -13293.6519920168    0.2720903563E-01 after    105 LBFGS steps, step: 0.0013934622
 Energy and RMS force=   -13293.6520158823    0.1209578157E-01 after    106 LBFGS steps, step: 0.0012002656
 Energy and RMS force=   -13293.6520243031    0.7458753611E-02 after    107 LBFGS steps, step: 0.0005008030
 Energy and RMS force=   -13293.6520326208    0.5322365122E-02 after    108 LBFGS steps, step: 0.0003331661
 Energy and RMS force=   -13293.6520444088    0.9394097118E-02 after    109 LBFGS steps, step: 0.0004490930
 Energy and RMS force=   -13293.6520573311    0.1126617196E-01 after    110 LBFGS steps, step: 0.0004285417
 Energy and RMS force=   -13293.6520780259    0.5119574531E-02 after    111 LBFGS steps, step: 0.0006965685
 Energy and RMS force=   -13293.6520929998    0.4455194937E-02 after    112 LBFGS steps, step: 0.0005431685
 Energy and RMS force=   -13293.6521101274    0.1878931303E-01 after    113 LBFGS steps, step: 0.0006290495
 Energy and RMS force=   -13293.6521237068    0.1370137323E-01 after    114 LBFGS steps, step: 0.0005769194
 Energy and RMS force=   -13293.6521331318    0.8446869110E-02 after    115 LBFGS steps, step: 0.0003376873
 Energy and RMS force=   -13293.6521393435    0.3619127909E-02 after    116 LBFGS steps, step: 0.0002143242
 Energy and RMS force=   -13293.6521433594    0.7695566296E-02 after    117 LBFGS steps, step: 0.0001527022
 Energy and RMS force=   -13293.6521484494    0.1184447442E-01 after    118 LBFGS steps, step: 0.0001998117
 Energy and RMS force=   -13293.6521554743    0.1177065551E-01 after    119 LBFGS steps, step: 0.0002877363
 Energy and RMS force=   -13293.6521722338    0.6811574931E-02 after    120 LBFGS steps, step: 0.0006830954
 Energy and RMS force=   -13293.6521852735    0.7763212281E-02 after    121 LBFGS steps, step: 0.0005406197
 Energy and RMS force=   -13293.6522006448    0.1875540635E-01 after    122 LBFGS steps, step: 0.0005847534
 Energy and RMS force=   -13293.6522149395    0.2256462037E-01 after    123 LBFGS steps, step: 0.0005877369
 Energy and RMS force=   -13293.6522249426    0.5568954315E-02 after    124 LBFGS steps, step: 0.0003350022
 Energy and RMS force=   -13293.6522335487    0.1030157500E-01 after    125 LBFGS steps, step: 0.0004150977
 Energy and RMS force=   -13293.6522351785    0.8852810717E-02 after    126 LBFGS steps, step: 0.0000475435
 Energy and RMS force=   -13293.6522404998    0.4449562751E-02 after    127 LBFGS steps, step: 0.0001680132
 Energy and RMS force=   -13293.6522458893    0.5666995173E-02 after    128 LBFGS steps, step: 0.0002438389
 Energy and RMS force=   -13293.6522494617    0.7383818796E-02 after    129 LBFGS steps, step: 0.0001981953
 Energy and RMS force=   -13293.6522542800    0.5657361500E-02 after    130 LBFGS steps, step: 0.0002124369
 Energy and RMS force=   -13293.6522626577    0.3588250296E-02 after    131 LBFGS steps, step: 0.0003754935
 Energy and RMS force=   -13293.6522700299    0.4138413083E-02 after    132 LBFGS steps, step: 0.0003265361
 Energy and RMS force=   -13293.6522776085    0.4771449821E-02 after    133 LBFGS steps, step: 0.0003235428
 Energy and RMS force=   -13293.6522892746    0.5290142240E-02 after    134 LBFGS steps, step: 0.0004740942
 Energy and RMS force=   -13293.6523094358    0.4254050988E-02 after    135 LBFGS steps, step: 0.0009380455
 Energy and RMS force=   -13293.6523216944    0.4106433638E-02 after    136 LBFGS steps, step: 0.0005472930
 Energy and RMS force=   -13293.6523398304    0.4810966723E-02 after    137 LBFGS steps, step: 0.0008994774
 Energy and RMS force=   -13293.6523542136    0.9408793762E-02 after    138 LBFGS steps, step: 0.0010051883
 Energy and RMS force=   -13293.6523684087    0.3634071016E-02 after    139 LBFGS steps, step: 0.0001757237
 Energy and RMS force=   -13293.6523765547    0.3535567726E-02 after    140 LBFGS steps, step: 0.0002211547
 Energy and RMS force=   -13293.6523872958    0.5754573564E-02 after    141 LBFGS steps, step: 0.0003361093
 Energy and RMS force=   -13293.6524069247    0.5954980956E-02 after    142 LBFGS steps, step: 0.0010642736
 Energy and RMS force=   -13293.6524270192    0.7661398281E-02 after    143 LBFGS steps, step: 0.0012200562
 Energy and RMS force=   -13293.6524419708    0.4200154869E-02 after    144 LBFGS steps, step: 0.0006294328
 Energy and RMS force=   -13293.6524544604    0.9018957828E-02 after    145 LBFGS steps, step: 0.0006044055
 Energy and RMS force=   -13293.6524620565    0.7960939056E-02 after    146 LBFGS steps, step: 0.0003133585
 Energy and RMS force=   -13293.6524783340    0.4563894780E-02 after    147 LBFGS steps, step: 0.0008012938
 Energy and RMS force=   -13293.6524867034    0.4032778312E-02 after    148 LBFGS steps, step: 0.0004177420
 Energy and RMS force=   -13293.6524973644    0.6879883793E-02 after    149 LBFGS steps, step: 0.0005454140
 Energy and RMS force=   -13293.6525072575    0.8066833826E-02 after    150 LBFGS steps, step: 0.0004805511
 Energy and RMS force=   -13293.6525266096    0.6403711971E-02 after    151 LBFGS steps, step: 0.0009204802
 Energy and RMS force=   -13293.6525546130    0.8162820381E-02 after    152 LBFGS steps, step: 0.0014032455
 Energy and RMS force=   -13293.6525798314    0.4866634162E-02 after    153 LBFGS steps, step: 0.0014062465
 Energy and RMS force=   -13293.6525941531    0.5581341191E-02 after    154 LBFGS steps, step: 0.0007026821
 Energy and RMS force=   -13293.6526185273    0.8697330003E-02 after    155 LBFGS steps, step: 0.0010062984
 Energy and RMS force=   -13293.6526460752    0.4041652690E-02 after    156 LBFGS steps, step: 0.0014429608
 Energy and RMS force=   -13293.6526539336    0.3262114250E-02 after    157 LBFGS steps, step: 0.0004328865
 Energy and RMS force=   -13293.6526619213    0.4622353272E-02 after    158 LBFGS steps, step: 0.0003473503
 Energy and RMS force=   -13293.6526732510    0.4527380276E-02 after    159 LBFGS steps, step: 0.0005560822
 Energy and RMS force=   -13293.6526972766    0.5939287182E-02 after    160 LBFGS steps, step: 0.0011724943
 Energy and RMS force=   -13293.6527189743    0.8337216859E-02 after    161 LBFGS steps, step: 0.0014519698
 Energy and RMS force=   -13293.6527254238    0.4484471779E-02 after    162 LBFGS steps, step: 0.0001860214
 Energy and RMS force=   -13293.6527307082    0.3071305613E-02 after    163 LBFGS steps, step: 0.0001390011
 Energy and RMS force=   -13293.6527365768    0.3270280981E-02 after    164 LBFGS steps, step: 0.0002329758
 Energy and RMS force=   -13293.6527491508    0.4367046594E-02 after    165 LBFGS steps, step: 0.0006714171
 Energy and RMS force=   -13293.6527642535    0.4811530212E-02 after    166 LBFGS steps, step: 0.0008364674
 Energy and RMS force=   -13293.6527809285    0.3272961177E-02 after    167 LBFGS steps, step: 0.0011192583
 Energy and RMS force=   -13293.6527913226    0.5825536172E-02 after    168 LBFGS steps, step: 0.0005894960
 Energy and RMS force=   -13293.6528009321    0.7884092688E-02 after    169 LBFGS steps, step: 0.0005251982
 Energy and RMS force=   -13293.6528075062    0.4614645642E-02 after    170 LBFGS steps, step: 0.0002516226
 Energy and RMS force=   -13293.6528154420    0.4018356868E-02 after    171 LBFGS steps, step: 0.0003158714
 Energy and RMS force=   -13293.6528199870    0.5738516986E-02 after    172 LBFGS steps, step: 0.0002303629
 Energy and RMS force=   -13293.6528263620    0.5007286622E-02 after    173 LBFGS steps, step: 0.0003783507
 Energy and RMS force=   -13293.6528364832    0.4665924403E-02 after    174 LBFGS steps, step: 0.0006399629
 Energy and RMS force=   -13293.6528488667    0.1033262805E-01 after    175 LBFGS steps, step: 0.0008239655
 Energy and RMS force=   -13293.6528556150    0.1286663961E-01 after    176 LBFGS steps, step: 0.0004443035
 Energy and RMS force=   -13293.6528602646    0.6795921055E-02 after    177 LBFGS steps, step: 0.0001971648
 Energy and RMS force=   -13293.6528640355    0.3320074619E-02 after    178 LBFGS steps, step: 0.0001117685
 Energy and RMS force=   -13293.6528667152    0.7016907273E-02 after    179 LBFGS steps, step: 0.0000833492
 Energy and RMS force=   -13293.6528697009    0.8531420755E-02 after    180 LBFGS steps, step: 0.0001466845
 Energy and RMS force=   -13293.6528749115    0.6763581555E-02 after    181 LBFGS steps, step: 0.0003029632
 Energy and RMS force=   -13293.6528852433    0.3304173137E-02 after    182 LBFGS steps, step: 0.0007407611
 Energy and RMS force=   -13293.6528920424    0.5404628108E-02 after    183 LBFGS steps, step: 0.0005384747
 Energy and RMS force=   -13293.6528985312    0.7168590451E-02 after    184 LBFGS steps, step: 0.0004389468
 Energy and RMS force=   -13293.6529077017    0.6497385479E-02 after    185 LBFGS steps, step: 0.0004708244
 Energy and RMS force=   -13293.6529243313    0.3494597970E-02 after    186 LBFGS steps, step: 0.0008991719
 Energy and RMS force=   -13293.6529355236    0.2396548892E-02 after    187 LBFGS steps, step: 0.0006726192
 Energy and RMS force=   -13293.6529436712    0.4190142796E-02 after    188 LBFGS steps, step: 0.0004134944
 Energy and RMS force=   -13293.6529537032    0.4582400803E-02 after    189 LBFGS steps, step: 0.0005579576
 Energy and RMS force=   -13293.6529682908    0.4403163177E-02 after    190 LBFGS steps, step: 0.0007880575
 Energy and RMS force=   -13293.6529916633    0.7977465716E-02 after    191 LBFGS steps, step: 0.0016560323
 Energy and RMS force=   -13293.6530011471    0.3385611253E-02 after    192 LBFGS steps, step: 0.0006452088
 Energy and RMS force=   -13293.6530060543    0.3577204118E-02 after    193 LBFGS steps, step: 0.0003048056
 Energy and RMS force=   -13293.6530112153    0.3671343371E-02 after    194 LBFGS steps, step: 0.0002327677
 Energy and RMS force=   -13293.6530322680    0.7871906549E-02 after    195 LBFGS steps, step: 0.0011571884
 Energy and RMS force=   -13293.6530476311    0.4417946040E-02 after    196 LBFGS steps, step: 0.0010898904
 Energy and RMS force=   -13293.6530563434    0.3204427046E-02 after    197 LBFGS steps, step: 0.0006431932
 Energy and RMS force=   -13293.6530632020    0.3231107273E-02 after    198 LBFGS steps, step: 0.0004666824
 Energy and RMS force=   -13293.6530702338    0.4053406452E-02 after    199 LBFGS steps, step: 0.0004335574
 Energy and RMS force=   -13293.6530848428    0.5422956287E-02 after    200 LBFGS steps, step: 0.0008742917
 Energy and RMS force=   -13293.6530996542    0.2909388851E-02 after    201 LBFGS steps, step: 0.0010721447
 Energy and RMS force=   -13293.6531068471    0.3301282462E-02 after    202 LBFGS steps, step: 0.0004624888
 Energy and RMS force=   -13293.6531136683    0.3214379105E-02 after    203 LBFGS steps, step: 0.0003925196
 Energy and RMS force=   -13293.6531202424    0.3345280633E-02 after    204 LBFGS steps, step: 0.0003507356
 Energy and RMS force=   -13293.6531348573    0.6269753169E-02 after    205 LBFGS steps, step: 0.0008913678
 Energy and RMS force=   -13293.6531476349    0.2861527746E-02 after    206 LBFGS steps, step: 0.0010526555
 Energy and RMS force=   -13293.6531537538    0.3074699048E-02 after    207 LBFGS steps, step: 0.0004222067
 Energy and RMS force=   -13293.6531704471    0.8377177771E-02 after    208 LBFGS steps, step: 0.0010355245
 Energy and RMS force=   -13293.6531818102    0.4516561889E-02 after    209 LBFGS steps, step: 0.0009192881
 Energy and RMS force=   -13293.6531867820    0.2913764382E-02 after    210 LBFGS steps, step: 0.0002519200
 Energy and RMS force=   -13293.6531940745    0.2915608639E-02 after    211 LBFGS steps, step: 0.0003880050
 Energy and RMS force=   -13293.6531987774    0.3709749358E-02 after    212 LBFGS steps, step: 0.0003021124
 Energy and RMS force=   -13293.6532075793    0.3922727301E-02 after    213 LBFGS steps, step: 0.0006236043
 Energy and RMS force=   -13293.6532190162    0.3754952156E-02 after    214 LBFGS steps, step: 0.0011556578
 Energy and RMS force=   -13293.6532276631    0.2042671065E-02 after    215 LBFGS steps, step: 0.0004944760
 Energy and RMS force=   -13293.6532339760    0.2565976679E-02 after    216 LBFGS steps, step: 0.0003414856
 Energy and RMS force=   -13293.6532379400    0.1917508768E-02 after    217 LBFGS steps, step: 0.0001970573
 Energy and RMS force=   -13293.6532434172    0.2524346244E-02 after    218 LBFGS steps, step: 0.0003328912
 Energy and RMS force=   -13293.6532518314    0.4817180870E-02 after    219 LBFGS steps, step: 0.0006073636
 Energy and RMS force=   -13293.6532593962    0.3359855242E-02 after    220 LBFGS steps, step: 0.0007182733
 Energy and RMS force=   -13293.6532660015    0.3039594609E-02 after    221 LBFGS steps, step: 0.0005054851
 Energy and RMS force=   -13293.6532762120    0.3163295113E-02 after    222 LBFGS steps, step: 0.0011026525
 Energy and RMS force=   -13293.6532834955    0.4270740710E-02 after    223 LBFGS steps, step: 0.0003272619
 Energy and RMS force=   -13293.6532877524    0.2299693785E-02 after    224 LBFGS steps, step: 0.0001309981
 Energy and RMS force=   -13293.6532914676    0.1951587522E-02 after    225 LBFGS steps, step: 0.0001804660
 Energy and RMS force=   -13293.6532980803    0.2563152394E-02 after    226 LBFGS steps, step: 0.0004420827
 Energy and RMS force=   -13293.6533060200    0.2277268404E-02 after    227 LBFGS steps, step: 0.0008641212
 Energy and RMS force=   -13293.6533145645    0.3140062690E-02 after    228 LBFGS steps, step: 0.0006290195
 Energy and RMS force=   -13293.6533244949    0.2834756009E-02 after    229 LBFGS steps, step: 0.0008936130
 Energy and RMS force=   -13293.6533298733    0.2855533588E-02 after    230 LBFGS steps, step: 0.0003961704
 Energy and RMS force=   -13293.6533348169    0.3193093957E-02 after    231 LBFGS steps, step: 0.0003761329
 Energy and RMS force=   -13293.6533405350    0.4116750429E-02 after    232 LBFGS steps, step: 0.0004247517
 Energy and RMS force=   -13293.6533486411    0.2220564973E-02 after    233 LBFGS steps, step: 0.0006824665
 Energy and RMS force=   -13293.6533529680    0.2024517215E-02 after    234 LBFGS steps, step: 0.0004307408
 Energy and RMS force=   -13293.6533611433    0.5167646771E-02 after    235 LBFGS steps, step: 0.0006088031
 Energy and RMS force=   -13293.6533712505    0.3364009784E-02 after    236 LBFGS steps, step: 0.0009711972
 Energy and RMS force=   -13293.6533775509    0.2083725180E-02 after    237 LBFGS steps, step: 0.0004317365
 Energy and RMS force=   -13293.6533868290    0.2072846478E-02 after    238 LBFGS steps, step: 0.0007698564
 Energy and RMS force=   -13293.6533929527    0.3259086274E-02 after    239 LBFGS steps, step: 0.0005083267
 Energy and RMS force=   -13293.6533982209    0.1701005340E-02 after    240 LBFGS steps, step: 0.0004842579
 Energy and RMS force=   -13293.6534014456    0.1829094741E-02 after    241 LBFGS steps, step: 0.0002909762
 Energy and RMS force=   -13293.6534104645    0.4831501144E-02 after    242 LBFGS steps, step: 0.0007968448
 Energy and RMS force=   -13293.6534160005    0.2334197093E-02 after    243 LBFGS steps, step: 0.0005656516
 Energy and RMS force=   -13293.6534180309    0.1753701355E-02 after    244 LBFGS steps, step: 0.0001318224
 Energy and RMS force=   -13293.6534213499    0.2043160490E-02 after    245 LBFGS steps, step: 0.0001873907
 Energy and RMS force=   -13293.6534255321    0.2308982742E-02 after    246 LBFGS steps, step: 0.0003271071
 Energy and RMS force=   -13293.6534302248    0.2584601994E-02 after    247 LBFGS steps, step: 0.0004450368
 Energy and RMS force=   -13293.6534354133    0.2841747256E-02 after    248 LBFGS steps, step: 0.0005950564
 Energy and RMS force=   -13293.6534379941    0.1668406831E-02 after    249 LBFGS steps, step: 0.0003399296
 Energy and RMS force=   -13293.6534399301    0.1987928938E-02 after    250 LBFGS steps, step: 0.0001705664
 Energy and RMS force=   -13293.6534437491    0.2220764979E-02 after    251 LBFGS steps, step: 0.0002828647
 Energy and RMS force=   -13293.6534472507    0.1752333634E-02 after    252 LBFGS steps, step: 0.0003017211
 Energy and RMS force=   -13293.6534511653    0.2394210196E-02 after    253 LBFGS steps, step: 0.0003393945
 Energy and RMS force=   -13293.6534569097    0.1886195532E-02 after    254 LBFGS steps, step: 0.0007152696
 Energy and RMS force=   -13293.6534594344    0.1340599655E-02 after    255 LBFGS steps, step: 0.0001801074
 Energy and RMS force=   -13293.6534625753    0.1454895204E-02 after    256 LBFGS steps, step: 0.0002181680
 Energy and RMS force=   -13293.6534697021    0.2212374997E-02 after    257 LBFGS steps, step: 0.0005740070
 Energy and RMS force=   -13293.6534760906    0.1567674201E-02 after    258 LBFGS steps, step: 0.0007572051
 Energy and RMS force=   -13293.6534792180    0.2352040292E-02 after    259 LBFGS steps, step: 0.0003828690
 Energy and RMS force=   -13293.6534823226    0.2231339257E-02 after    260 LBFGS steps, step: 0.0004034944
 Energy and RMS force=   -13293.6534880183    0.1705352285E-02 after    261 LBFGS steps, step: 0.0005393671
 Energy and RMS force=   -13293.6534960933    0.1576992287E-02 after    262 LBFGS steps, step: 0.0008995300
 Energy and RMS force=   -13293.6535033086    0.4869124211E-02 after    263 LBFGS steps, step: 0.0008282352
 Energy and RMS force=   -13293.6535083323    0.2260390285E-02 after    264 LBFGS steps, step: 0.0004221563
 Energy and RMS force=   -13293.6535111909    0.2400063241E-02 after    265 LBFGS steps, step: 0.0002175031
 Energy and RMS force=   -13293.6535140406    0.1694750023E-02 after    266 LBFGS steps, step: 0.0002325381
 Energy and RMS force=   -13293.6535194878    0.1811591834E-02 after    267 LBFGS steps, step: 0.0005867516
 Energy and RMS force=   -13293.6535243262    0.2118558237E-02 after    268 LBFGS steps, step: 0.0005570068
 Energy and RMS force=   -13293.6535289887    0.1665029370E-02 after    269 LBFGS steps, step: 0.0006413236
 Energy and RMS force=   -13293.6535341815    0.2846268381E-02 after    270 LBFGS steps, step: 0.0005672489
 Energy and RMS force=   -13293.6535400331    0.1457001763E-02 after    271 LBFGS steps, step: 0.0006450565
 Energy and RMS force=   -13293.6535431179    0.1749907702E-02 after    272 LBFGS steps, step: 0.0002770177
 Energy and RMS force=   -13293.6535476691    0.3090766705E-02 after    273 LBFGS steps, step: 0.0003971707
 Energy and RMS force=   -13293.6535516796    0.3392657784E-02 after    274 LBFGS steps, step: 0.0004539430
 Energy and RMS force=   -13293.6535570818    0.4086624752E-02 after    275 LBFGS steps, step: 0.0006241177
 Energy and RMS force=   -13293.6535608229    0.4875345847E-02 after    276 LBFGS steps, step: 0.0005627029
 Energy and RMS force=   -13293.6535642593    0.1892038175E-02 after    277 LBFGS steps, step: 0.0004009182
 Energy and RMS force=   -13293.6535659189    0.2522013282E-02 after    278 LBFGS steps, step: 0.0001632589
 Energy and RMS force=   -13293.6535696403    0.5228623342E-02 after    279 LBFGS steps, step: 0.0003767203
 Energy and RMS force=   -13293.6535720171    0.3469557843E-02 after    280 LBFGS steps, step: 0.0002559470
 Energy and RMS force=   -13293.6535735860    0.1505500409E-02 after    281 LBFGS steps, step: 0.0001856091
 Energy and RMS force=   -13293.6535752945    0.3290748167E-02 after    282 LBFGS steps, step: 0.0002617319
 Energy and RMS force=   -13293.6535762717    0.3614464956E-02 after    283 LBFGS steps, step: 0.0001368995
 Energy and RMS force=   -13293.6535787740    0.2663231237E-02 after    284 LBFGS steps, step: 0.0002729778
 Energy and RMS force=   -13293.6535821336    0.1346397574E-02 after    285 LBFGS steps, step: 0.0004029677
 Energy and RMS force=   -13293.6535841230    0.1838211043E-02 after    286 LBFGS steps, step: 0.0002339063
 Energy and RMS force=   -13293.6535860546    0.2205689540E-02 after    287 LBFGS steps, step: 0.0002115208
 Energy and RMS force=   -13293.6535891098    0.2198773025E-02 after    288 LBFGS steps, step: 0.0003306836
 Energy and RMS force=   -13293.6535945975    0.1672012481E-02 after    289 LBFGS steps, step: 0.0007208098
 Energy and RMS force=   -13293.6535973629    0.1148948070E-02 after    290 LBFGS steps, step: 0.0003864265
 Energy and RMS force=   -13293.6536000086    0.2820659545E-02 after    291 LBFGS steps, step: 0.0003082538
 Energy and RMS force=   -13293.6536019897    0.2367430195E-02 after    292 LBFGS steps, step: 0.0002352350
 Energy and RMS force=   -13293.6536044793    0.1345400956E-02 after    293 LBFGS steps, step: 0.0002851437
 Energy and RMS force=   -13293.6536074573    0.1172129564E-02 after    294 LBFGS steps, step: 0.0003889534
 Energy and RMS force=   -13293.6536101903    0.2138528077E-02 after    295 LBFGS steps, step: 0.0003401218
 Energy and RMS force=   -13293.6536134945    0.2176375543E-02 after    296 LBFGS steps, step: 0.0004902435
 Energy and RMS force=   -13293.6536170931    0.1578961378E-02 after    297 LBFGS steps, step: 0.0005306940
 Energy and RMS force=   -13293.6536205500    0.1032623844E-02 after    298 LBFGS steps, step: 0.0004540445
 Energy and RMS force=   -13293.6536233395    0.1988039412E-02 after    299 LBFGS steps, step: 0.0003434093
 Energy and RMS force=   -13293.6536251978    0.1771674907E-02 after    300 LBFGS steps, step: 0.0001598457
 Energy and RMS force=   -13293.6536286517    0.2125761792E-02 after    301 LBFGS steps, step: 0.0003819448
 Energy and RMS force=   -13293.6536324258    0.3593290032E-02 after    302 LBFGS steps, step: 0.0005912533
 Energy and RMS force=   -13293.6536343195    0.3228823211E-02 after    303 LBFGS steps, step: 0.0003393572
 Energy and RMS force=   -13293.6536364674    0.2051075043E-02 after    304 LBFGS steps, step: 0.0003474350
 Energy and RMS force=   -13293.6536383924    0.1235063248E-02 after    305 LBFGS steps, step: 0.0002830659
 Energy and RMS force=   -13293.6536406091    0.1535855230E-02 after    306 LBFGS steps, step: 0.0003069694
 Energy and RMS force=   -13293.6536425483    0.1917437819E-02 after    307 LBFGS steps, step: 0.0002515503
 Energy and RMS force=   -13293.6536454515    0.2136025673E-02 after    308 LBFGS steps, step: 0.0003464612
 Energy and RMS force=   -13293.6536505987    0.2485725342E-02 after    309 LBFGS steps, step: 0.0007341246
 Energy and RMS force=   -13293.6536529957    0.1778426591E-02 after    310 LBFGS steps, step: 0.0004297770
 Energy and RMS force=   -13293.6536544872    0.1614734462E-02 after    311 LBFGS steps, step: 0.0001984611
 Energy and RMS force=   -13293.6536574162    0.1724753337E-02 after    312 LBFGS steps, step: 0.0003668612
 Energy and RMS force=   -13293.6536601703    0.1298404962E-02 after    313 LBFGS steps, step: 0.0004198911
 Energy and RMS force=   -13293.6536628306    0.3021429464E-02 after    314 LBFGS steps, step: 0.0004263997
 Energy and RMS force=   -13293.6536646788    0.1586908772E-02 after    315 LBFGS steps, step: 0.0002929634
 Energy and RMS force=   -13293.6536660262    0.1159667628E-02 after    316 LBFGS steps, step: 0.0002051333
 Energy and RMS force=   -13293.6536676340    0.1261045419E-02 after    317 LBFGS steps, step: 0.0002099317
 Energy and RMS force=   -13293.6536697926    0.1343316394E-02 after    318 LBFGS steps, step: 0.0003320775
 Energy and RMS force=   -13293.6536720806    0.2362046154E-02 after    319 LBFGS steps, step: 0.0003343186
 Energy and RMS force=   -13293.6536745561    0.1175678468E-02 after    320 LBFGS steps, step: 0.0004290790
 Energy and RMS force=   -13293.6536757045    0.9684525495E-03 after    321 LBFGS steps, step: 0.0001791703
 Energy and RMS force=   -13293.6536757045    0.9684525495E-03 after    321 LBFGS steps
Final Quench      1 energy=   -13293.6536757045 steps=  321 RMS force=      0.0009685 time=      486.27
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13283.9794357661    0.4718355655E-02 after      0 LBFGS steps
 energy increased from    -13283.9794357661 to    -13260.5691323735 decreasing step to         0.0011634581
 energy increased from    -13283.9794357661 to    -13283.7471735344 decreasing step to         0.0001163458
 energy increased from    -13283.9794357661 to    -13283.9771501445 decreasing step to         0.0000116346
 Energy and RMS force=   -13283.9794164858    0.1648089891     after      1 LBFGS steps, step: 0.0000116346
 Energy and RMS force=   -13283.9794362196    0.1282695930E-01 after      2 LBFGS steps, step: 0.0000097635
 Energy and RMS force=   -13283.9794364959    0.1178505165E-01 after      3 LBFGS steps, step: 0.0000007680
 Energy and RMS force=   -13283.9794590910    0.6349890262E-01 after      4 LBFGS steps, step: 0.0000944522
 Energy and RMS force=   -13283.9794817906    0.9408765291E-01 after      5 LBFGS steps, step: 0.0001395169
 Energy and RMS force=   -13283.9794373162    0.3037697727     after      6 LBFGS steps, step: 0.0002430028
 Energy and RMS force=   -13283.9795011450    0.4261909529E-01 after      7 LBFGS steps, step: 0.0000652946
 Energy and RMS force=   -13283.9795027765    0.1906775114E-01 after      8 LBFGS steps, step: 0.0000009661
 Energy and RMS force=   -13283.9795033003    0.7998107923E-02 after      9 LBFGS steps, step: 0.0000060913
 Energy and RMS force=   -13283.9795034613    0.9445076909E-02 after     10 LBFGS steps, step: 0.0000016655
 Energy and RMS force=   -13283.9795049307    0.2716423337E-01 after     11 LBFGS steps, step: 0.0000133548
 Energy and RMS force=   -13283.9795075124    0.4778846524E-01 after     12 LBFGS steps, step: 0.0000215530
 Energy and RMS force=   -13283.9795137548    0.7493969744E-01 after     13 LBFGS steps, step: 0.0000503788
 Energy and RMS force=   -13283.9795230998    0.8479221761E-01 after     14 LBFGS steps, step: 0.0000752136
 Energy and RMS force=   -13283.9795338418    0.5992242120E-01 after     15 LBFGS steps, step: 0.0000786174
 Energy and RMS force=   -13283.9795408954    0.1283821048E-01 after     16 LBFGS steps, step: 0.0000483367
 Energy and RMS force=   -13283.9795429682    0.2409003145E-01 after     17 LBFGS steps, step: 0.0000062104
 Energy and RMS force=   -13283.9795445488    0.4101689614E-01 after     18 LBFGS steps, step: 0.0000069932
 Energy and RMS force=   -13283.9795479052    0.6143843724E-01 after     19 LBFGS steps, step: 0.0000104706
 Energy and RMS force=   -13283.9795549606    0.8204917467E-01 after     20 LBFGS steps, step: 0.0000320744
 Energy and RMS force=   -13283.9795661416    0.8417281329E-01 after     21 LBFGS steps, step: 0.0000840897
 Energy and RMS force=   -13283.9795424479    0.2550860747     after     22 LBFGS steps, step: 0.0001699670
 Energy and RMS force=   -13283.9795772072    0.4611875613E-01 after     23 LBFGS steps, step: 0.0000346967
 Energy and RMS force=   -13283.9795792423    0.2212142341E-01 after     24 LBFGS steps, step: 0.0000222000
 Energy and RMS force=   -13283.9795801549    0.7263728001E-02 after     25 LBFGS steps, step: 0.0000294068
 Energy and RMS force=   -13283.9795803091    0.8564433285E-02 after     26 LBFGS steps, step: 0.0000036275
 Energy and RMS force=   -13283.9795821778    0.2740738546E-01 after     27 LBFGS steps, step: 0.0000346990
 Energy and RMS force=   -13283.9795847978    0.4276990519E-01 after     28 LBFGS steps, step: 0.0000369746
 Energy and RMS force=   -13283.9795895986    0.5063900049E-01 after     29 LBFGS steps, step: 0.0000536014
 Energy and RMS force=   -13283.9795941818    0.3414111477E-01 after     30 LBFGS steps, step: 0.0000340334
 Energy and RMS force=   -13283.9795968533    0.6874606529E-02 after     31 LBFGS steps, step: 0.0000194703
 Energy and RMS force=   -13283.9795975888    0.1445928755E-01 after     32 LBFGS steps, step: 0.0000151789
 Energy and RMS force=   -13283.9795982362    0.2464091908E-01 after     33 LBFGS steps, step: 0.0000123115
 Energy and RMS force=   -13283.9795996954    0.3817906399E-01 after     34 LBFGS steps, step: 0.0000144329
 Energy and RMS force=   -13283.9796028711    0.5321049102E-01 after     35 LBFGS steps, step: 0.0000183616
 Energy and RMS force=   -13283.9796082482    0.5890589011E-01 after     36 LBFGS steps, step: 0.0000477823
 Energy and RMS force=   -13283.9796149825    0.4148660818E-01 after     37 LBFGS steps, step: 0.0000954897
 Energy and RMS force=   -13283.9796191975    0.7920340177E-02 after     38 LBFGS steps, step: 0.0001021854
 Energy and RMS force=   -13283.9796202722    0.1483427420E-01 after     39 LBFGS steps, step: 0.0000339916
 Energy and RMS force=   -13283.9796210258    0.2513093622E-01 after     40 LBFGS steps, step: 0.0000158106
 Energy and RMS force=   -13283.9796226355    0.3799868269E-01 after     41 LBFGS steps, step: 0.0000225235
 Energy and RMS force=   -13283.9796264999    0.5549665312E-01 after     42 LBFGS steps, step: 0.0000464286
 Energy and RMS force=   -13283.9796344846    0.7215038068E-01 after     43 LBFGS steps, step: 0.0000927188
 Energy and RMS force=   -13283.9796466884    0.7179161562E-01 after     44 LBFGS steps, step: 0.0001476132
 Energy and RMS force=   -13283.9796759042    0.7431740634E-01 after     45 LBFGS steps, step: 0.0003351866
 Energy and RMS force=   -13283.9797202628    0.2603271903E-01 after     46 LBFGS steps, step: 0.0006562210
 Energy and RMS force=   -13283.9797343587    0.5926574228E-02 after     47 LBFGS steps, step: 0.0001110267
 Energy and RMS force=   -13283.9797390081    0.1566711848E-01 after     48 LBFGS steps, step: 0.0000479651
 Energy and RMS force=   -13283.9797404311    0.1194594527E-01 after     49 LBFGS steps, step: 0.0000215220
 Energy and RMS force=   -13283.9797460383    0.6033477240E-02 after     50 LBFGS steps, step: 0.0000847657
 Energy and RMS force=   -13283.9797517394    0.2431619168E-01 after     51 LBFGS steps, step: 0.0000869277
 Energy and RMS force=   -13283.9797565625    0.3534919282E-01 after     52 LBFGS steps, step: 0.0001097608
 Energy and RMS force=   -13283.9797606143    0.3052900502E-01 after     53 LBFGS steps, step: 0.0000758459
 Energy and RMS force=   -13283.9797657908    0.1410545218E-01 after     54 LBFGS steps, step: 0.0000625502
 Energy and RMS force=   -13283.9797704289    0.1645371996E-01 after     55 LBFGS steps, step: 0.0000502061
 Energy and RMS force=   -13283.9797729471    0.2975203247E-01 after     56 LBFGS steps, step: 0.0000226398
 Energy and RMS force=   -13283.9797778564    0.4485717943E-01 after     57 LBFGS steps, step: 0.0000434331
 Energy and RMS force=   -13283.9797851521    0.5095534589E-01 after     58 LBFGS steps, step: 0.0000853426
 Energy and RMS force=   -13283.9797965505    0.4035216459E-01 after     59 LBFGS steps, step: 0.0001846065
 Energy and RMS force=   -13283.9798064516    0.1326531617E-01 after     60 LBFGS steps, step: 0.0002187952
 Energy and RMS force=   -13283.9798105240    0.1498164052E-01 after     61 LBFGS steps, step: 0.0001172101
 Energy and RMS force=   -13283.9798125647    0.2590966614E-01 after     62 LBFGS steps, step: 0.0000421557
 Energy and RMS force=   -13283.9798160337    0.3632506952E-01 after     63 LBFGS steps, step: 0.0000490505
 Energy and RMS force=   -13283.9798234042    0.4516971166E-01 after     64 LBFGS steps, step: 0.0000949267
 Energy and RMS force=   -13283.9798354929    0.4308332578E-01 after     65 LBFGS steps, step: 0.0001734927
 Energy and RMS force=   -13283.9798571945    0.3152201328E-01 after     66 LBFGS steps, step: 0.0003338032
 Energy and RMS force=   -13283.9798719146    0.6306488118E-02 after     67 LBFGS steps, step: 0.0002798806
 Energy and RMS force=   -13283.9798748337    0.9223314181E-02 after     68 LBFGS steps, step: 0.0000391714
 Energy and RMS force=   -13283.9798764803    0.1276796143E-01 after     69 LBFGS steps, step: 0.0000174832
 Energy and RMS force=   -13283.9798799454    0.1360676743E-01 after     70 LBFGS steps, step: 0.0000250949
 Energy and RMS force=   -13283.9798957760    0.1989324020E-01 after     71 LBFGS steps, step: 0.0002066602
 Energy and RMS force=   -13283.9799109159    0.1563040777E-01 after     72 LBFGS steps, step: 0.0002921210
 Energy and RMS force=   -13283.9799258681    0.6616873735E-02 after     73 LBFGS steps, step: 0.0002960395
 Energy and RMS force=   -13283.9799400436    0.1282449272E-01 after     74 LBFGS steps, step: 0.0003531166
 Energy and RMS force=   -13283.9799456475    0.1458727655E-01 after     75 LBFGS steps, step: 0.0001085674
 Energy and RMS force=   -13283.9799608360    0.1301468336E-01 after     76 LBFGS steps, step: 0.0002145916
 Energy and RMS force=   -13283.9799802655    0.2029937247E-01 after     77 LBFGS steps, step: 0.0007625032
 Energy and RMS force=   -13283.9799998268    0.7191986796E-02 after     78 LBFGS steps, step: 0.0001990660
 Energy and RMS force=   -13283.9800051659    0.6548568571E-02 after     79 LBFGS steps, step: 0.0000433629
 Energy and RMS force=   -13283.9800208343    0.5247142552E-02 after     80 LBFGS steps, step: 0.0001676166
 Energy and RMS force=   -13283.9800479506    0.5101235916E-02 after     81 LBFGS steps, step: 0.0004890662
 Energy and RMS force=   -13283.9800778484    0.8939409687E-02 after     82 LBFGS steps, step: 0.0006107407
 Energy and RMS force=   -13283.9801098136    0.7403512558E-02 after     83 LBFGS steps, step: 0.0009336100
 Energy and RMS force=   -13283.9801300972    0.1727019046E-01 after     84 LBFGS steps, step: 0.0007377935
 Energy and RMS force=   -13283.9801523004    0.5098825086E-02 after     85 LBFGS steps, step: 0.0002591613
 Energy and RMS force=   -13283.9801660245    0.9653494064E-02 after     86 LBFGS steps, step: 0.0001407965
 Energy and RMS force=   -13283.9801722963    0.8262040555E-02 after     87 LBFGS steps, step: 0.0000916596
 Energy and RMS force=   -13283.9801911876    0.4881318571E-02 after     88 LBFGS steps, step: 0.0003663215
 Energy and RMS force=   -13283.9802118149    0.6025963567E-02 after     89 LBFGS steps, step: 0.0005466001
 Energy and RMS force=   -13283.9802303090    0.7524563496E-02 after     90 LBFGS steps, step: 0.0005259934
 Energy and RMS force=   -13283.9802623763    0.7651617248E-02 after     91 LBFGS steps, step: 0.0007686467
 Energy and RMS force=   -13283.9803006694    0.1002488290E-01 after     92 LBFGS steps, step: 0.0015471699
 Energy and RMS force=   -13283.9803386316    0.5167734979E-02 after     93 LBFGS steps, step: 0.0006083056
 Energy and RMS force=   -13283.9803582549    0.3598226713E-02 after     94 LBFGS steps, step: 0.0001247018
 Energy and RMS force=   -13283.9803786844    0.4907343630E-02 after     95 LBFGS steps, step: 0.0002284111
 Energy and RMS force=   -13283.9804079665    0.4944726026E-02 after     96 LBFGS steps, step: 0.0006176050
 Energy and RMS force=   -13283.9804516353    0.8133477533E-02 after     97 LBFGS steps, step: 0.0013016925
 Energy and RMS force=   -13283.9804819346    0.5435087308E-02 after     98 LBFGS steps, step: 0.0012102887
 Energy and RMS force=   -13283.9804994391    0.4868309815E-02 after     99 LBFGS steps, step: 0.0005709525
 Energy and RMS force=   -13283.9805218422    0.4557809292E-02 after    100 LBFGS steps, step: 0.0005355264
 Energy and RMS force=   -13283.9805534444    0.8769071828E-02 after    101 LBFGS steps, step: 0.0009567986
 Energy and RMS force=   -13283.9805801729    0.4697643949E-02 after    102 LBFGS steps, step: 0.0004563066
 Energy and RMS force=   -13283.9806063520    0.5103184609E-02 after    103 LBFGS steps, step: 0.0005676583
 Energy and RMS force=   -13283.9806266722    0.5328677013E-02 after    104 LBFGS steps, step: 0.0004883480
 Energy and RMS force=   -13283.9806851159    0.5735555810E-02 after    105 LBFGS steps, step: 0.0016915977
 Energy and RMS force=   -13283.9806356136    0.2146955313E-01 after    106 LBFGS steps, step: 0.0026212401
 Energy and RMS force=   -13283.9807401399    0.4746361836E-02 after    107 LBFGS steps, step: 0.0006587584
 Energy and RMS force=   -13283.9807557974    0.3505562050E-02 after    108 LBFGS steps, step: 0.0000800824
 Energy and RMS force=   -13283.9807911276    0.5461079501E-02 after    109 LBFGS steps, step: 0.0008210127
 Energy and RMS force=   -13283.9808161447    0.9477034884E-02 after    110 LBFGS steps, step: 0.0010977540
 Energy and RMS force=   -13283.9808421257    0.5549550914E-02 after    111 LBFGS steps, step: 0.0006680801
 Energy and RMS force=   -13283.9808723161    0.4029816455E-02 after    112 LBFGS steps, step: 0.0011795244
 Energy and RMS force=   -13283.9808891330    0.4814930718E-02 after    113 LBFGS steps, step: 0.0005593799
 Energy and RMS force=   -13283.9809400936    0.5310156000E-02 after    114 LBFGS steps, step: 0.0016128724
 Energy and RMS force=   -13283.9810030338    0.6022345887E-02 after    115 LBFGS steps, step: 0.0021189148
 Energy and RMS force=   -13283.9809879449    0.1679537520E-01 after    116 LBFGS steps, step: 0.0030472592
 Energy and RMS force=   -13283.9810793565    0.3588249390E-02 after    117 LBFGS steps, step: 0.0005789939
 Energy and RMS force=   -13283.9810935427    0.2874860389E-02 after    118 LBFGS steps, step: 0.0002135260
 Energy and RMS force=   -13283.9811269995    0.4715992561E-02 after    119 LBFGS steps, step: 0.0006095001
 Energy and RMS force=   -13283.9811625425    0.6192174682E-02 after    120 LBFGS steps, step: 0.0012496074
 Energy and RMS force=   -13283.9811935715    0.4538935477E-02 after    121 LBFGS steps, step: 0.0014424014
 Energy and RMS force=   -13283.9812342970    0.3600759850E-02 after    122 LBFGS steps, step: 0.0019201840
 Energy and RMS force=   -13283.9812697583    0.6148814872E-02 after    123 LBFGS steps, step: 0.0017016061
 Energy and RMS force=   -13283.9812969142    0.4875634473E-02 after    124 LBFGS steps, step: 0.0010856275
 Energy and RMS force=   -13283.9813332481    0.5561714676E-02 after    125 LBFGS steps, step: 0.0010588776
 Energy and RMS force=   -13283.9813537322    0.1574530783E-01 after    126 LBFGS steps, step: 0.0021563854
 Energy and RMS force=   -13283.9813918183    0.4767638199E-02 after    127 LBFGS steps, step: 0.0005271469
 Energy and RMS force=   -13283.9814081439    0.3594063935E-02 after    128 LBFGS steps, step: 0.0001551452
 Energy and RMS force=   -13283.9814247435    0.3679324153E-02 after    129 LBFGS steps, step: 0.0005264076
 Energy and RMS force=   -13283.9814639693    0.6089088079E-02 after    130 LBFGS steps, step: 0.0014252910
 Energy and RMS force=   -13283.9815079741    0.3922197273E-02 after    131 LBFGS steps, step: 0.0023641578
 Energy and RMS force=   -13283.9815269665    0.4087287153E-02 after    132 LBFGS steps, step: 0.0010027051
 Energy and RMS force=   -13283.9815465070    0.4129462052E-02 after    133 LBFGS steps, step: 0.0008668149
 Energy and RMS force=   -13283.9815861312    0.4045409416E-02 after    134 LBFGS steps, step: 0.0013642761
 Energy and RMS force=   -13283.9816619789    0.1866064513E-01 after    135 LBFGS steps, step: 0.0033610570
 Energy and RMS force=   -13283.9816943533    0.1336986873E-01 after    136 LBFGS steps, step: 0.0007798761
 Energy and RMS force=   -13283.9817145669    0.3924454644E-02 after    137 LBFGS steps, step: 0.0004339874
 Energy and RMS force=   -13283.9817256501    0.5415636170E-02 after    138 LBFGS steps, step: 0.0003411208
 Energy and RMS force=   -13283.9817368382    0.8220204879E-02 after    139 LBFGS steps, step: 0.0005202128
 Energy and RMS force=   -13283.9817543043    0.8721411275E-02 after    140 LBFGS steps, step: 0.0008928107
 Energy and RMS force=   -13283.9818025467    0.6486472654E-02 after    141 LBFGS steps, step: 0.0019734474
 Energy and RMS force=   -13283.9818384845    0.8006685919E-02 after    142 LBFGS steps, step: 0.0028274476
 Energy and RMS force=   -13283.9818719279    0.4810570055E-02 after    143 LBFGS steps, step: 0.0007863271
 Energy and RMS force=   -13283.9818922664    0.4319048082E-02 after    144 LBFGS steps, step: 0.0002953344
 Energy and RMS force=   -13283.9819177472    0.6434518518E-02 after    145 LBFGS steps, step: 0.0003625665
 Energy and RMS force=   -13283.9819427838    0.6599844952E-02 after    146 LBFGS steps, step: 0.0008929283
 Energy and RMS force=   -13283.9819857620    0.8560010936E-02 after    147 LBFGS steps, step: 0.0034523288
 Energy and RMS force=   -13283.9820122782    0.4259351119E-02 after    148 LBFGS steps, step: 0.0009665807
 Energy and RMS force=   -13283.9820340292    0.3606241282E-02 after    149 LBFGS steps, step: 0.0010918766
 Energy and RMS force=   -13283.9820560701    0.3937789894E-02 after    150 LBFGS steps, step: 0.0008232697
 Energy and RMS force=   -13283.9821072488    0.5901199939E-02 after    151 LBFGS steps, step: 0.0020100273
 Energy and RMS force=   -13283.9821395933    0.3484661720E-02 after    152 LBFGS steps, step: 0.0013490908
 Energy and RMS force=   -13283.9821611822    0.3820119318E-02 after    153 LBFGS steps, step: 0.0008803618
 Energy and RMS force=   -13283.9821857144    0.3786152861E-02 after    154 LBFGS steps, step: 0.0009754313
 Energy and RMS force=   -13283.9822119470    0.4051152402E-02 after    155 LBFGS steps, step: 0.0012201745
 Energy and RMS force=   -13283.9822412813    0.4565592928E-02 after    156 LBFGS steps, step: 0.0015523522
 Energy and RMS force=   -13283.9822679199    0.4006692848E-02 after    157 LBFGS steps, step: 0.0014726608
 Energy and RMS force=   -13283.9822914010    0.5008125001E-02 after    158 LBFGS steps, step: 0.0012654573
 Energy and RMS force=   -13283.9823145185    0.3876771605E-02 after    159 LBFGS steps, step: 0.0007331149
 Energy and RMS force=   -13283.9823424473    0.3342800828E-02 after    160 LBFGS steps, step: 0.0008226342
 Energy and RMS force=   -13283.9823771660    0.6602254935E-02 after    161 LBFGS steps, step: 0.0015605817
 Energy and RMS force=   -13283.9824087244    0.5099990576E-02 after    162 LBFGS steps, step: 0.0017364908
 Energy and RMS force=   -13283.9824409588    0.3948640163E-02 after    163 LBFGS steps, step: 0.0015219056
 Energy and RMS force=   -13283.9824760140    0.4450747021E-02 after    164 LBFGS steps, step: 0.0020147304
 Energy and RMS force=   -13283.9824988511    0.3784316329E-02 after    165 LBFGS steps, step: 0.0010156923
 Energy and RMS force=   -13283.9825342695    0.4903958191E-02 after    166 LBFGS steps, step: 0.0020035360
 Energy and RMS force=   -13283.9825596823    0.3478968626E-02 after    167 LBFGS steps, step: 0.0009327401
 Energy and RMS force=   -13283.9825788301    0.3310770796E-02 after    168 LBFGS steps, step: 0.0006217517
 Energy and RMS force=   -13283.9826042285    0.3749432708E-02 after    169 LBFGS steps, step: 0.0010582419
 Energy and RMS force=   -13283.9826326664    0.6137478653E-02 after    170 LBFGS steps, step: 0.0016352169
 Energy and RMS force=   -13283.9826574013    0.4283829379E-02 after    171 LBFGS steps, step: 0.0014287842
 Energy and RMS force=   -13283.9826866777    0.3672620849E-02 after    172 LBFGS steps, step: 0.0017165733
 Energy and RMS force=   -13283.9827138036    0.6438730926E-02 after    173 LBFGS steps, step: 0.0014261926
 Energy and RMS force=   -13283.9827367768    0.7441491189E-02 after    174 LBFGS steps, step: 0.0011513199
 Energy and RMS force=   -13283.9827589792    0.5146170561E-02 after    175 LBFGS steps, step: 0.0014607430
 Energy and RMS force=   -13283.9827729863    0.4126675433E-02 after    176 LBFGS steps, step: 0.0002149602
 Energy and RMS force=   -13283.9827983156    0.6662945807E-02 after    177 LBFGS steps, step: 0.0009004815
 Energy and RMS force=   -13283.9828119774    0.5306743348E-02 after    178 LBFGS steps, step: 0.0007495612
 Energy and RMS force=   -13283.9828350063    0.3590451306E-02 after    179 LBFGS steps, step: 0.0014497168
 Energy and RMS force=   -13283.9828601054    0.3682820201E-02 after    180 LBFGS steps, step: 0.0017164166
 Energy and RMS force=   -13283.9828816675    0.4386682730E-02 after    181 LBFGS steps, step: 0.0013081758
 Energy and RMS force=   -13283.9829135473    0.3992461394E-02 after    182 LBFGS steps, step: 0.0015759971
 Energy and RMS force=   -13283.9829529958    0.4965729812E-02 after    183 LBFGS steps, step: 0.0025040627
 Energy and RMS force=   -13283.9829814956    0.2939470192E-02 after    184 LBFGS steps, step: 0.0015839438
 Energy and RMS force=   -13283.9829974329    0.2644444218E-02 after    185 LBFGS steps, step: 0.0002771266
 Energy and RMS force=   -13283.9830238747    0.4245230947E-02 after    186 LBFGS steps, step: 0.0007993005
 Energy and RMS force=   -13283.9830451027    0.3940173710E-02 after    187 LBFGS steps, step: 0.0013351025
 Energy and RMS force=   -13283.9830651105    0.2758442149E-02 after    188 LBFGS steps, step: 0.0012508963
 Energy and RMS force=   -13283.9830905823    0.2971718841E-02 after    189 LBFGS steps, step: 0.0021356599
 Energy and RMS force=   -13283.9831114547    0.5152198377E-02 after    190 LBFGS steps, step: 0.0015607377
 Energy and RMS force=   -13283.9831332711    0.3825131168E-02 after    191 LBFGS steps, step: 0.0010860005
 Energy and RMS force=   -13283.9831679910    0.3047860888E-02 after    192 LBFGS steps, step: 0.0015826298
 Energy and RMS force=   -13283.9831919579    0.4888935334E-02 after    193 LBFGS steps, step: 0.0014183007
 Energy and RMS force=   -13283.9832104404    0.4226607387E-02 after    194 LBFGS steps, step: 0.0009222993
 Energy and RMS force=   -13283.9832365407    0.5166828507E-02 after    195 LBFGS steps, step: 0.0015957367
 Energy and RMS force=   -13283.9832559240    0.2588264776E-02 after    196 LBFGS steps, step: 0.0013309276
 Energy and RMS force=   -13283.9832692675    0.3098826617E-02 after    197 LBFGS steps, step: 0.0010014091
 Energy and RMS force=   -13283.9832879860    0.3874155345E-02 after    198 LBFGS steps, step: 0.0010406173
 Energy and RMS force=   -13283.9833187379    0.2983580804E-02 after    199 LBFGS steps, step: 0.0018723293
 Energy and RMS force=   -13283.9833440519    0.6974995053E-02 after    200 LBFGS steps, step: 0.0014461207
 Energy and RMS force=   -13283.9833710207    0.7453574147E-02 after    201 LBFGS steps, step: 0.0018227203
 Energy and RMS force=   -13283.9833880635    0.6295133284E-02 after    202 LBFGS steps, step: 0.0012320213
 Energy and RMS force=   -13283.9833960000    0.4361508119E-02 after    203 LBFGS steps, step: 0.0001819007
 Energy and RMS force=   -13283.9834086694    0.3938035820E-02 after    204 LBFGS steps, step: 0.0004936991
 Energy and RMS force=   -13283.9834257751    0.7597262717E-02 after    205 LBFGS steps, step: 0.0011334084
 Energy and RMS force=   -13283.9834363006    0.8679238977E-02 after    206 LBFGS steps, step: 0.0008722565
 Energy and RMS force=   -13283.9834519583    0.3507904944E-02 after    207 LBFGS steps, step: 0.0011828957
 Energy and RMS force=   -13283.9834634205    0.3805375371E-02 after    208 LBFGS steps, step: 0.0008273828
 Energy and RMS force=   -13283.9834730505    0.6001051645E-02 after    209 LBFGS steps, step: 0.0004900153
 Energy and RMS force=   -13283.9834872611    0.7310122543E-02 after    210 LBFGS steps, step: 0.0007094446
 Energy and RMS force=   -13283.9835067325    0.4563379400E-02 after    211 LBFGS steps, step: 0.0011221418
 Energy and RMS force=   -13283.9835312147    0.2808967848E-02 after    212 LBFGS steps, step: 0.0018155167
 Energy and RMS force=   -13283.9835448455    0.4546732325E-02 after    213 LBFGS steps, step: 0.0009962318
 Energy and RMS force=   -13283.9835604428    0.5446091961E-02 after    214 LBFGS steps, step: 0.0011134370
 Energy and RMS force=   -13283.9835841624    0.3986145397E-02 after    215 LBFGS steps, step: 0.0013874180
 Energy and RMS force=   -13283.9836178419    0.2652961461E-02 after    216 LBFGS steps, step: 0.0023158835
 Energy and RMS force=   -13283.9836362810    0.2990555978E-02 after    217 LBFGS steps, step: 0.0015547921
 Energy and RMS force=   -13283.9836553497    0.4779639806E-02 after    218 LBFGS steps, step: 0.0008654774
 Energy and RMS force=   -13283.9836760535    0.3764223339E-02 after    219 LBFGS steps, step: 0.0009986809
 Energy and RMS force=   -13283.9836982142    0.5094218128E-02 after    220 LBFGS steps, step: 0.0014081569
 Energy and RMS force=   -13283.9837252743    0.4174396645E-02 after    221 LBFGS steps, step: 0.0021807350
 Energy and RMS force=   -13283.9837378633    0.3434842325E-02 after    222 LBFGS steps, step: 0.0011840744
 Energy and RMS force=   -13283.9837577262    0.4902523144E-02 after    223 LBFGS steps, step: 0.0013512166
 Energy and RMS force=   -13283.9837848758    0.2448507876E-02 after    224 LBFGS steps, step: 0.0021575226
 Energy and RMS force=   -13283.9837983661    0.2262234386E-02 after    225 LBFGS steps, step: 0.0006599003
 Energy and RMS force=   -13283.9838186656    0.3805072091E-02 after    226 LBFGS steps, step: 0.0012120637
 Energy and RMS force=   -13283.9838397048    0.3461753921E-02 after    227 LBFGS steps, step: 0.0012686754
 Energy and RMS force=   -13283.9838614305    0.3575029486E-02 after    228 LBFGS steps, step: 0.0015726791
 Energy and RMS force=   -13283.9838780863    0.3388564629E-02 after    229 LBFGS steps, step: 0.0014282683
 Energy and RMS force=   -13283.9839021948    0.6770029968E-02 after    230 LBFGS steps, step: 0.0022065362
 Energy and RMS force=   -13283.9839202671    0.2823276822E-02 after    231 LBFGS steps, step: 0.0010565962
 Energy and RMS force=   -13283.9839333032    0.2767781651E-02 after    232 LBFGS steps, step: 0.0008110814
 Energy and RMS force=   -13283.9839437971    0.2975578079E-02 after    233 LBFGS steps, step: 0.0005648161
 Energy and RMS force=   -13283.9839696799    0.3328656512E-02 after    234 LBFGS steps, step: 0.0019574134
 Energy and RMS force=   -13283.9839837861    0.6433599714E-02 after    235 LBFGS steps, step: 0.0021557430
 Energy and RMS force=   -13283.9840008191    0.2749773588E-02 after    236 LBFGS steps, step: 0.0002909721
 Energy and RMS force=   -13283.9840149278    0.2894624239E-02 after    237 LBFGS steps, step: 0.0006901060
 Energy and RMS force=   -13283.9840246885    0.3475768063E-02 after    238 LBFGS steps, step: 0.0007264770
 Energy and RMS force=   -13283.9840481554    0.3466920309E-02 after    239 LBFGS steps, step: 0.0019302331
 Energy and RMS force=   -13283.9840246257    0.1216063562E-01 after    240 LBFGS steps, step: 0.0031696567
 Energy and RMS force=   -13283.9840797545    0.2674686846E-02 after    241 LBFGS steps, step: 0.0004575108
 Energy and RMS force=   -13283.9840887212    0.1929556930E-02 after    242 LBFGS steps, step: 0.0001688297
 Energy and RMS force=   -13283.9841069264    0.3044492136E-02 after    243 LBFGS steps, step: 0.0010553152
 Energy and RMS force=   -13283.9841231278    0.3041936880E-02 after    244 LBFGS steps, step: 0.0013427638
 Energy and RMS force=   -13283.9841621263    0.5931611613E-02 after    245 LBFGS steps, step: 0.0032865488
 Energy and RMS force=   -13283.9841802472    0.5316950111E-02 after    246 LBFGS steps, step: 0.0030385661
 Energy and RMS force=   -13283.9841908764    0.2308939596E-02 after    247 LBFGS steps, step: 0.0002695480
 Energy and RMS force=   -13283.9841970978    0.2003502201E-02 after    248 LBFGS steps, step: 0.0001038194
 Energy and RMS force=   -13283.9842071847    0.2257056576E-02 after    249 LBFGS steps, step: 0.0005856277
 Energy and RMS force=   -13283.9842351314    0.3081303959E-02 after    250 LBFGS steps, step: 0.0020315456
 Energy and RMS force=   -13283.9842592595    0.4427142407E-02 after    251 LBFGS steps, step: 0.0025847232
 Energy and RMS force=   -13283.9842816310    0.2402217473E-02 after    252 LBFGS steps, step: 0.0024630964
 Energy and RMS force=   -13283.9842960501    0.2122097518E-02 after    253 LBFGS steps, step: 0.0010561839
 Energy and RMS force=   -13283.9843103121    0.3296949512E-02 after    254 LBFGS steps, step: 0.0008639098
 Energy and RMS force=   -13283.9843266050    0.2861466424E-02 after    255 LBFGS steps, step: 0.0008985049
 Energy and RMS force=   -13283.9843442756    0.2527689162E-02 after    256 LBFGS steps, step: 0.0012808096
 Energy and RMS force=   -13283.9843613746    0.4070430815E-02 after    257 LBFGS steps, step: 0.0018209871
 Energy and RMS force=   -13283.9843743829    0.3136820289E-02 after    258 LBFGS steps, step: 0.0012081460
 Energy and RMS force=   -13283.9843911146    0.2830643038E-02 after    259 LBFGS steps, step: 0.0015173641
 Energy and RMS force=   -13283.9844112522    0.6721979831E-02 after    260 LBFGS steps, step: 0.0017316228
 Energy and RMS force=   -13283.9844242394    0.6354344153E-02 after    261 LBFGS steps, step: 0.0011287844
 Energy and RMS force=   -13283.9844347708    0.6772258323E-02 after    262 LBFGS steps, step: 0.0020769220
 Energy and RMS force=   -13283.9844480022    0.2234092760E-02 after    263 LBFGS steps, step: 0.0002376244
 Energy and RMS force=   -13283.9844578247    0.4011566113E-02 after    264 LBFGS steps, step: 0.0001583632
 Energy and RMS force=   -13283.9844652587    0.4427301225E-02 after    265 LBFGS steps, step: 0.0004890568
 Energy and RMS force=   -13283.9844841215    0.4602693085E-02 after    266 LBFGS steps, step: 0.0015792528
 Energy and RMS force=   -13283.9845003804    0.7446522438E-02 after    267 LBFGS steps, step: 0.0040694113
 Energy and RMS force=   -13283.9845148862    0.3074031274E-02 after    268 LBFGS steps, step: 0.0001200276
 Energy and RMS force=   -13283.9845226465    0.2315134485E-02 after    269 LBFGS steps, step: 0.0004427618
 Energy and RMS force=   -13283.9845328200    0.2260263786E-02 after    270 LBFGS steps, step: 0.0007205196
 Energy and RMS force=   -13283.9845578440    0.3044993102E-02 after    271 LBFGS steps, step: 0.0019625452
 Energy and RMS force=   -13283.9845736352    0.2371691827E-02 after    272 LBFGS steps, step: 0.0017492782
 Energy and RMS force=   -13283.9845852460    0.2595216688E-02 after    273 LBFGS steps, step: 0.0011395876
 Energy and RMS force=   -13283.9845958145    0.2282666886E-02 after    274 LBFGS steps, step: 0.0008733439
 Energy and RMS force=   -13283.9846109562    0.2469193099E-02 after    275 LBFGS steps, step: 0.0012363720
 Energy and RMS force=   -13283.9846257461    0.6247238207E-02 after    276 LBFGS steps, step: 0.0024243523
 Energy and RMS force=   -13283.9846445178    0.2913701346E-02 after    277 LBFGS steps, step: 0.0007863862
 Energy and RMS force=   -13283.9846546096    0.2683734985E-02 after    278 LBFGS steps, step: 0.0005880014
 Energy and RMS force=   -13283.9846641309    0.2131710620E-02 after    279 LBFGS steps, step: 0.0007561820
 Energy and RMS force=   -13283.9846799550    0.2271718085E-02 after    280 LBFGS steps, step: 0.0016214816
 Energy and RMS force=   -13283.9846933211    0.3869968021E-02 after    281 LBFGS steps, step: 0.0017539759
 Energy and RMS force=   -13283.9847094635    0.3391270296E-02 after    282 LBFGS steps, step: 0.0015775375
 Energy and RMS force=   -13283.9847234583    0.2179812167E-02 after    283 LBFGS steps, step: 0.0010331140
 Energy and RMS force=   -13283.9847324079    0.3070044620E-02 after    284 LBFGS steps, step: 0.0006660783
 Energy and RMS force=   -13283.9847443152    0.2555905110E-02 after    285 LBFGS steps, step: 0.0009407561
 Energy and RMS force=   -13283.9847618430    0.2700472230E-02 after    286 LBFGS steps, step: 0.0023603157
 Energy and RMS force=   -13283.9847727156    0.3715265768E-02 after    287 LBFGS steps, step: 0.0012360099
 Energy and RMS force=   -13283.9847816980    0.2376372874E-02 after    288 LBFGS steps, step: 0.0001385570
 Energy and RMS force=   -13283.9847918727    0.3145671255E-02 after    289 LBFGS steps, step: 0.0005915486
 Energy and RMS force=   -13283.9847995003    0.2627768025E-02 after    290 LBFGS steps, step: 0.0006549703
 Energy and RMS force=   -13283.9848150814    0.2397976303E-02 after    291 LBFGS steps, step: 0.0020820690
 Energy and RMS force=   -13283.9848243910    0.2152426374E-02 after    292 LBFGS steps, step: 0.0012529327
 Energy and RMS force=   -13283.9848338619    0.2759174263E-02 after    293 LBFGS steps, step: 0.0009399202
 Energy and RMS force=   -13283.9848463514    0.2149987987E-02 after    294 LBFGS steps, step: 0.0010673017
 Energy and RMS force=   -13283.9848581316    0.2351721782E-02 after    295 LBFGS steps, step: 0.0009576341
 Energy and RMS force=   -13283.9848631724    0.6156041027E-02 after    296 LBFGS steps, step: 0.0026806988
 Energy and RMS force=   -13283.9848821266    0.2316360970E-02 after    297 LBFGS steps, step: 0.0002730037
 Energy and RMS force=   -13283.9848881079    0.1510411275E-02 after    298 LBFGS steps, step: 0.0001452029
 Energy and RMS force=   -13283.9848969576    0.1945838350E-02 after    299 LBFGS steps, step: 0.0007639664
 Energy and RMS force=   -13283.9849079640    0.2279545618E-02 after    300 LBFGS steps, step: 0.0011555529
 Energy and RMS force=   -13283.9849278326    0.3088868615E-02 after    301 LBFGS steps, step: 0.0024900491
 Energy and RMS force=   -13283.9849401082    0.2197119808E-02 after    302 LBFGS steps, step: 0.0020262921
 Energy and RMS force=   -13283.9849467712    0.1517258131E-02 after    303 LBFGS steps, step: 0.0003683601
 Energy and RMS force=   -13283.9849557385    0.1999869966E-02 after    304 LBFGS steps, step: 0.0004165834
 Energy and RMS force=   -13283.9849656278    0.2505487059E-02 after    305 LBFGS steps, step: 0.0007901546
 Energy and RMS force=   -13283.9849845101    0.3374818493E-02 after    306 LBFGS steps, step: 0.0021762427
 Energy and RMS force=   -13283.9849914737    0.1673209226E-02 after    307 LBFGS steps, step: 0.0011082323
 Energy and RMS force=   -13283.9849966423    0.1767759802E-02 after    308 LBFGS steps, step: 0.0007123381
 Energy and RMS force=   -13283.9850079010    0.3499124084E-02 after    309 LBFGS steps, step: 0.0011477612
 Energy and RMS force=   -13283.9850197304    0.4334661381E-02 after    310 LBFGS steps, step: 0.0013200566
 Energy and RMS force=   -13283.9850235827    0.7397493828E-02 after    311 LBFGS steps, step: 0.0011419497
 Energy and RMS force=   -13283.9850293652    0.2397172551E-02 after    312 LBFGS steps, step: 0.0003650850
 Energy and RMS force=   -13283.9850322478    0.1605651803E-02 after    313 LBFGS steps, step: 0.0001077317
 Energy and RMS force=   -13283.9850375097    0.1407140409E-02 after    314 LBFGS steps, step: 0.0003570973
 Energy and RMS force=   -13283.9850480690    0.1464414550E-02 after    315 LBFGS steps, step: 0.0013386915
 Energy and RMS force=   -13283.9850615175    0.2758317179E-02 after    316 LBFGS steps, step: 0.0018563361
 Energy and RMS force=   -13283.9850729502    0.2244196801E-02 after    317 LBFGS steps, step: 0.0019363365
 Energy and RMS force=   -13283.9850789482    0.1386958832E-02 after    318 LBFGS steps, step: 0.0003650512
 Energy and RMS force=   -13283.9850856661    0.1464452947E-02 after    319 LBFGS steps, step: 0.0003240130
 Energy and RMS force=   -13283.9850937078    0.2262799916E-02 after    320 LBFGS steps, step: 0.0007903387
 Energy and RMS force=   -13283.9851044415    0.2236775122E-02 after    321 LBFGS steps, step: 0.0014109206
 Energy and RMS force=   -13283.9851127755    0.1615914690E-02 after    322 LBFGS steps, step: 0.0011545370
 Energy and RMS force=   -13283.9851193856    0.1466426466E-02 after    323 LBFGS steps, step: 0.0008763778
 Energy and RMS force=   -13283.9851278662    0.1865691295E-02 after    324 LBFGS steps, step: 0.0009435771
 Energy and RMS force=   -13283.9851361422    0.3862799063E-02 after    325 LBFGS steps, step: 0.0016970197
 Energy and RMS force=   -13283.9851444172    0.1454643057E-02 after    326 LBFGS steps, step: 0.0002616134
 Energy and RMS force=   -13283.9851484037    0.1489775442E-02 after    327 LBFGS steps, step: 0.0001080726
 Energy and RMS force=   -13283.9851542585    0.1758354418E-02 after    328 LBFGS steps, step: 0.0004304805
 Energy and RMS force=   -13283.9851645528    0.2079447212E-02 after    329 LBFGS steps, step: 0.0012528342
 Energy and RMS force=   -13283.9851678757    0.4817457960E-02 after    330 LBFGS steps, step: 0.0021316334
 Energy and RMS force=   -13283.9851791663    0.1504606305E-02 after    331 LBFGS steps, step: 0.0003069262
 Energy and RMS force=   -13283.9851831980    0.1151238394E-02 after    332 LBFGS steps, step: 0.0002871975
 Energy and RMS force=   -13283.9851885007    0.1586912505E-02 after    333 LBFGS steps, step: 0.0006077495
 Energy and RMS force=   -13283.9851961390    0.1751948633E-02 after    334 LBFGS steps, step: 0.0009308120
 Energy and RMS force=   -13283.9851932971    0.6025219239E-02 after    335 LBFGS steps, step: 0.0021002087
 Energy and RMS force=   -13283.9852100518    0.1449612421E-02 after    336 LBFGS steps, step: 0.0001485834
 Energy and RMS force=   -13283.9852136498    0.9629498293E-03 after    337 LBFGS steps, step: 0.0000906793
 Energy and RMS force=   -13283.9852136498    0.9629498293E-03 after    337 LBFGS steps
Final Quench      2 energy=   -13283.9852136498 steps=  337 RMS force=      0.0009629 time=     1337.68
mylbfgs> Resetting LBFGS minimiser
 Energy and RMS force=   -13283.3828965504    0.4539025152E-02 after      0 LBFGS steps
 energy increased from    -13283.3828965504 to    -13202.5123995274 decreasing step to         0.0010766997
 energy increased from    -13283.3828965504 to    -13282.5728160042 decreasing step to         0.0001076700
 energy increased from    -13283.3828965504 to    -13283.3748198737 decreasing step to         0.0000107670
 Energy and RMS force=   -13283.3828189409    0.3765754931     after      1 LBFGS steps, step: 0.0000107670
 Energy and RMS force=   -13283.3828966336    0.6794280854E-02 after      2 LBFGS steps, step: 0.0000103697
 Energy and RMS force=   -13283.3828966911    0.6668848251E-02 after      3 LBFGS steps, step: 0.0000001894
 Energy and RMS force=   -13283.3829106492    0.6111177449E-01 after      4 LBFGS steps, step: 0.0000735717
 Energy and RMS force=   -13283.3829234682    0.7291724529E-01 after      5 LBFGS steps, step: 0.0000919029
 Energy and RMS force=   -13283.3829234879    0.1186055600     after      6 LBFGS steps, step: 0.0000983774
 Energy and RMS force=   -13283.3829330911    0.2281905917E-01 after      7 LBFGS steps, step: 0.0000162006
 Energy and RMS force=   -13283.3829335135    0.5659725406E-02 after      8 LBFGS steps, step: 0.0000100911
 Energy and RMS force=   -13283.3829335704    0.6039641460E-02 after      9 LBFGS steps, step: 0.0000002087
 Energy and RMS force=   -13283.3829356965    0.3272148510E-01 after     10 LBFGS steps, step: 0.0000080051
 Energy and RMS force=   -13283.3829380827    0.4871767976E-01 after     11 LBFGS steps, step: 0.0000155203
 Energy and RMS force=   -13283.3829419962    0.5058013228E-01 after     12 LBFGS steps, step: 0.0000393457
 Energy and RMS force=   -13283.3829454132    0.3865174881E-01 after     13 LBFGS steps, step: 0.0000419655
 Energy and RMS force=   -13283.3829480542    0.1423937494E-01 after     14 LBFGS steps, step: 0.0000379028
 Energy and RMS force=   -13283.3829492107    0.2818004014E-01 after     15 LBFGS steps, step: 0.0000133340
 Energy and RMS force=   -13283.3829509588    0.4426251478E-01 after     16 LBFGS steps, step: 0.0000179482
 Energy and RMS force=   -13283.3829532156    0.4789505031E-01 after     17 LBFGS steps, step: 0.0000253712
 Energy and RMS force=   -13283.3829555937    0.3105810052E-01 after     18 LBFGS steps, step: 0.0000286558
 Energy and RMS force=   -13283.3829567901    0.5841666798E-02 after     19 LBFGS steps, step: 0.0000177027
 Energy and RMS force=   -13283.3829570843    0.1234905161E-01 after     20 LBFGS steps, step: 0.0000024782
 Energy and RMS force=   -13283.3829573595    0.2065612710E-01 after     21 LBFGS steps, step: 0.0000018899
 Energy and RMS force=   -13283.3829579958    0.3229309815E-01 after     22 LBFGS steps, step: 0.0000041533
 Energy and RMS force=   -13283.3829594651    0.4722620812E-01 after     23 LBFGS steps, step: 0.0000125935
 Energy and RMS force=   -13283.3829623127    0.5895750596E-01 after     24 LBFGS steps, step: 0.0000319460
 Energy and RMS force=   -13283.3829661591    0.5276562427E-01 after     25 LBFGS steps, step: 0.0000551072
 Energy and RMS force=   -13283.3829702654    0.2955574235E-01 after     26 LBFGS steps, step: 0.0000611393
 Energy and RMS force=   -13283.3829736635    0.1457978861E-01 after     27 LBFGS steps, step: 0.0000618361
 Energy and RMS force=   -13283.3829751129    0.3270088935E-01 after     28 LBFGS steps, step: 0.0000192010
 Energy and RMS force=   -13283.3829775805    0.5243925635E-01 after     29 LBFGS steps, step: 0.0000261055
 Energy and RMS force=   -13283.3829814303    0.6375319809E-01 after     30 LBFGS steps, step: 0.0000432897
 Energy and RMS force=   -13283.3829867576    0.5375869758E-01 after     31 LBFGS steps, step: 0.0000725364
 Energy and RMS force=   -13283.3829904527    0.2309941141E-01 after     32 LBFGS steps, step: 0.0000612673
 Energy and RMS force=   -13283.3829915732    0.5990229919E-02 after     33 LBFGS steps, step: 0.0000207158
 Energy and RMS force=   -13283.3829917969    0.1182612349E-01 after     34 LBFGS steps, step: 0.0000027893
 Energy and RMS force=   -13283.3829921113    0.1726911103E-01 after     35 LBFGS steps, step: 0.0000035606
 Energy and RMS force=   -13283.3829929493    0.2544333965E-01 after     36 LBFGS steps, step: 0.0000052546
 Energy and RMS force=   -13283.3829948752    0.3529051087E-01 after     37 LBFGS steps, step: 0.0000160413
 Energy and RMS force=   -13283.3829983910    0.4077979992E-01 after     38 LBFGS steps, step: 0.0000447057
 Energy and RMS force=   -13283.3830028754    0.3176292802E-01 after     39 LBFGS steps, step: 0.0000791419
 Energy and RMS force=   -13283.3830058336    0.1078765971E-01 after     40 LBFGS steps, step: 0.0000714222
 Energy and RMS force=   -13283.3830066969    0.7031904386E-02 after     41 LBFGS steps, step: 0.0000255031
 Energy and RMS force=   -13283.3830070014    0.1205867087E-01 after     42 LBFGS steps, step: 0.0000042763
 Energy and RMS force=   -13283.3830075615    0.1772367637E-01 after     43 LBFGS steps, step: 0.0000053355
 Energy and RMS force=   -13283.3830089901    0.2588783766E-01 after     44 LBFGS steps, step: 0.0000149087
 Energy and RMS force=   -13283.3830121562    0.3504323721E-01 after     45 LBFGS steps, step: 0.0000411682
 Energy and RMS force=   -13283.3830176699    0.3860617562E-01 after     46 LBFGS steps, step: 0.0000881548
 Energy and RMS force=   -13283.3830260445    0.3133386963E-01 after     47 LBFGS steps, step: 0.0001435641
 Energy and RMS force=   -13283.3830345000    0.8695492680E-02 after     48 LBFGS steps, step: 0.0001769820
 Energy and RMS force=   -13283.3830376446    0.1212431946E-01 after     49 LBFGS steps, step: 0.0000660392
 Energy and RMS force=   -13283.3830393210    0.2035373107E-01 after     50 LBFGS steps, step: 0.0000192978
 Energy and RMS force=   -13283.3830413283    0.2302573112E-01 after     51 LBFGS steps, step: 0.0000192046
 Energy and RMS force=   -13283.3830451637    0.1741799053E-01 after     52 LBFGS steps, step: 0.0000526976
 Energy and RMS force=   -13283.3830493778    0.4449748708E-02 after     53 LBFGS steps, step: 0.0000888410
 Energy and RMS force=   -13283.3830512335    0.1261014290E-01 after     54 LBFGS steps, step: 0.0000532588
 Energy and RMS force=   -13283.3830528187    0.2059511161E-01 after     55 LBFGS steps, step: 0.0000418501
 Energy and RMS force=   -13283.3830551880    0.2542856894E-01 after     56 LBFGS steps, step: 0.0000524510
 Energy and RMS force=   -13283.3830588937    0.2245610933E-01 after     57 LBFGS steps, step: 0.0000729718
 Energy and RMS force=   -13283.3830637499    0.1136689366E-01 after     58 LBFGS steps, step: 0.0000838117
 Energy and RMS force=   -13283.3830677871    0.9576759147E-02 after     59 LBFGS steps, step: 0.0000734946
 Energy and RMS force=   -13283.3830697290    0.1808643129E-01 after     60 LBFGS steps, step: 0.0000260106
 Energy and RMS force=   -13283.3830729602    0.2593537026E-01 after     61 LBFGS steps, step: 0.0000443537
 Energy and RMS force=   -13283.3830770918    0.2567138606E-01 after     62 LBFGS steps, step: 0.0000762004
 Energy and RMS force=   -13283.3830874427    0.1852545095E-01 after     63 LBFGS steps, step: 0.0002257600
 Energy and RMS force=   -13283.3830946850    0.4922833507E-02 after     64 LBFGS steps, step: 0.0002048134
 Energy and RMS force=   -13283.3830968824    0.9221103908E-02 after     65 LBFGS steps, step: 0.0000659947
 Energy and RMS force=   -13283.3830985128    0.1332021808E-01 after     66 LBFGS steps, step: 0.0000275700
 Energy and RMS force=   -13283.3831016571    0.1225661251E-01 after     67 LBFGS steps, step: 0.0000508403
 Energy and RMS force=   -13283.3831060685    0.2022997583E-01 after     68 LBFGS steps, step: 0.0000907804
 Energy and RMS force=   -13283.3831096897    0.6401984456E-02 after     69 LBFGS steps, step: 0.0000884382
 Energy and RMS force=   -13283.3831113202    0.7333496626E-02 after     70 LBFGS steps, step: 0.0000483021
 Energy and RMS force=   -13283.3831122148    0.7446473385E-02 after     71 LBFGS steps, step: 0.0000229862
 Energy and RMS force=   -13283.3831142322    0.5314946994E-02 after     72 LBFGS steps, step: 0.0000456017
 Energy and RMS force=   -13283.3831177733    0.6784617090E-02 after     73 LBFGS steps, step: 0.0000891634
 Energy and RMS force=   -13283.3831210453    0.1182357266E-01 after     74 LBFGS steps, step: 0.0000907819
 Energy and RMS force=   -13283.3831241225    0.1288004081E-01 after     75 LBFGS steps, step: 0.0000824442
 Energy and RMS force=   -13283.3831299006    0.9808159825E-02 after     76 LBFGS steps, step: 0.0001227875
 Energy and RMS force=   -13283.3831400741    0.5635005346E-02 after     77 LBFGS steps, step: 0.0002602353
 Energy and RMS force=   -13283.3831438942    0.1068546142E-01 after     78 LBFGS steps, step: 0.0001056401
 Energy and RMS force=   -13283.3831462569    0.8308168416E-02 after     79 LBFGS steps, step: 0.0000531843
 Energy and RMS force=   -13283.3831479463    0.5901544465E-02 after     80 LBFGS steps, step: 0.0000335216
 Energy and RMS force=   -13283.3831508294    0.7663952094E-02 after     81 LBFGS steps, step: 0.0000604150
 Energy and RMS force=   -13283.3831541340    0.1710379560E-01 after     82 LBFGS steps, step: 0.0000910831
 Energy and RMS force=   -13283.3831581459    0.2386094212E-01 after     83 LBFGS steps, step: 0.0001265803
 Energy and RMS force=   -13283.3831625234    0.2094329708E-01 after     84 LBFGS steps, step: 0.0001424776
 Energy and RMS force=   -13283.3831673498    0.9318193163E-02 after     85 LBFGS steps, step: 0.0001190349
 Energy and RMS force=   -13283.3831713767    0.1111874695E-01 after     86 LBFGS steps, step: 0.0000985362
 Energy and RMS force=   -13283.3831732313    0.1801615820E-01 after     87 LBFGS steps, step: 0.0000295746
 Energy and RMS force=   -13283.3831767940    0.2376025757E-01 after     88 LBFGS steps, step: 0.0000649618
 Energy and RMS force=   -13283.3831806343    0.1965781614E-01 after     89 LBFGS steps, step: 0.0001045843
 Energy and RMS force=   -13283.3831849380    0.7643728780E-02 after     90 LBFGS steps, step: 0.0001544147
 Energy and RMS force=   -13283.3831876633    0.1000924209E-01 after     91 LBFGS steps, step: 0.0001344656
 Energy and RMS force=   -13283.3831892718    0.1752605123E-01 after     92 LBFGS steps, step: 0.0000668516
 Energy and RMS force=   -13283.3831922304    0.2502869779E-01 after     93 LBFGS steps, step: 0.0000973511
 Energy and RMS force=   -13283.3831964526    0.2593243927E-01 after     94 LBFGS steps, step: 0.0001197540
 Energy and RMS force=   -13283.3832060156    0.1815871678E-01 after     95 LBFGS steps, step: 0.0002407074
 Energy and RMS force=   -13283.3832144487    0.3977115435E-02 after     96 LBFGS steps, step: 0.0002485731
 Energy and RMS force=   -13283.3832164000    0.9726391362E-02 after     97 LBFGS steps, step: 0.0000373778
 Energy and RMS force=   -13283.3832179128    0.1171030103E-01 after     98 LBFGS steps, step: 0.0000205800
 Energy and RMS force=   -13283.3832214239    0.9820651861E-02 after     99 LBFGS steps, step: 0.0000737963
 Energy and RMS force=   -13283.3832295093    0.4036170754E-02 after    100 LBFGS steps, step: 0.0002503025
 Energy and RMS force=   -13283.3832345703    0.8247964352E-02 after    101 LBFGS steps, step: 0.0002159752
 Energy and RMS force=   -13283.3832387795    0.1186536585E-01 after    102 LBFGS steps, step: 0.0001859134
 Energy and RMS force=   -13283.3832443077    0.1180845145E-01 after    103 LBFGS steps, step: 0.0001766747
 Energy and RMS force=   -13283.3832562066    0.1371229550E-01 after    104 LBFGS steps, step: 0.0003686913
 Energy and RMS force=   -13283.3832634048    0.5299969965E-02 after    105 LBFGS steps, step: 0.0002275733
 Energy and RMS force=   -13283.3832664792    0.5165480363E-02 after    106 LBFGS steps, step: 0.0000489435
 Energy and RMS force=   -13283.3832713954    0.5261866202E-02 after    107 LBFGS steps, step: 0.0000853743
 Energy and RMS force=   -13283.3832761241    0.5954489674E-02 after    108 LBFGS steps, step: 0.0001413120
 Energy and RMS force=   -13283.3832812652    0.5769619077E-02 after    109 LBFGS steps, step: 0.0001862819
 Energy and RMS force=   -13283.3832881814    0.4333127877E-02 after    110 LBFGS steps, step: 0.0003241745
 Energy and RMS force=   -13283.3832940151    0.6492310845E-02 after    111 LBFGS steps, step: 0.0002191293
 Energy and RMS force=   -13283.3833012524    0.5335287672E-02 after    112 LBFGS steps, step: 0.0002638925
 Energy and RMS force=   -13283.3833087365    0.7505602080E-02 after    113 LBFGS steps, step: 0.0002050505
 Energy and RMS force=   -13283.3833214548    0.1197224817E-01 after    114 LBFGS steps, step: 0.0004855695
 Energy and RMS force=   -13283.3833262054    0.5519587429E-02 after    115 LBFGS steps, step: 0.0000966258
 Energy and RMS force=   -13283.3833281828    0.4738840870E-02 after    116 LBFGS steps, step: 0.0000358058
 Energy and RMS force=   -13283.3833343890    0.4785090638E-02 after    117 LBFGS steps, step: 0.0001470593
 Energy and RMS force=   -13283.3833510315    0.7883231136E-02 after    118 LBFGS steps, step: 0.0006478624
 Energy and RMS force=   -13283.3833562571    0.6028503660E-02 after    119 LBFGS steps, step: 0.0002168865
 Energy and RMS force=   -13283.3833634036    0.4457180136E-02 after    120 LBFGS steps, step: 0.0003188453
 Energy and RMS force=   -13283.3833675285    0.7634228096E-02 after    121 LBFGS steps, step: 0.0001383778
 Energy and RMS force=   -13283.3833735160    0.9116995809E-02 after    122 LBFGS steps, step: 0.0001937027
 Energy and RMS force=   -13283.3833804286    0.6650680895E-02 after    123 LBFGS steps, step: 0.0002247339
 Energy and RMS force=   -13283.3833906501    0.5897493218E-02 after    124 LBFGS steps, step: 0.0004110686
 Energy and RMS force=   -13283.3833944625    0.8049996449E-02 after    125 LBFGS steps, step: 0.0001563376
 Energy and RMS force=   -13283.3833997672    0.8561274582E-02 after    126 LBFGS steps, step: 0.0001764828
 Energy and RMS force=   -13283.3834135384    0.1161263854E-01 after    127 LBFGS steps, step: 0.0004959801
 Energy and RMS force=   -13283.3834213597    0.4912702077E-02 after    128 LBFGS steps, step: 0.0003593808
 Energy and RMS force=   -13283.3834239525    0.3890719318E-02 after    129 LBFGS steps, step: 0.0000802501
 Energy and RMS force=   -13283.3834280724    0.4388619094E-02 after    130 LBFGS steps, step: 0.0001057414
 Energy and RMS force=   -13283.3834348487    0.7154989793E-02 after    131 LBFGS steps, step: 0.0002264532
 Energy and RMS force=   -13283.3834412763    0.7592100006E-02 after    132 LBFGS steps, step: 0.0002635740
 Energy and RMS force=   -13283.3834538308    0.6221067695E-02 after    133 LBFGS steps, step: 0.0004923898
 Energy and RMS force=   -13283.3834671425    0.4878439236E-02 after    134 LBFGS steps, step: 0.0006490927
 Energy and RMS force=   -13283.3834724783    0.5381378649E-02 after    135 LBFGS steps, step: 0.0002284596
 Energy and RMS force=   -13283.3834765781    0.5185674349E-02 after    136 LBFGS steps, step: 0.0001251835
 Energy and RMS force=   -13283.3834851158    0.6458142451E-02 after    137 LBFGS steps, step: 0.0002549916
 Energy and RMS force=   -13283.3834981191    0.4017701693E-02 after    138 LBFGS steps, step: 0.0005706042
 Energy and RMS force=   -13283.3835045183    0.4633984762E-02 after    139 LBFGS steps, step: 0.0002358710
 Energy and RMS force=   -13283.3835214553    0.1090720889E-01 after    140 LBFGS steps, step: 0.0007174814
 Energy and RMS force=   -13283.3835278773    0.3963589049E-02 after    141 LBFGS steps, step: 0.0003394459
 Energy and RMS force=   -13283.3835311220    0.3632879909E-02 after    142 LBFGS steps, step: 0.0001493359
 Energy and RMS force=   -13283.3835390280    0.5797900612E-02 after    143 LBFGS steps, step: 0.0002770779
 Energy and RMS force=   -13283.3835500267    0.6132372351E-02 after    144 LBFGS steps, step: 0.0005239575
 Energy and RMS force=   -13283.3835618798    0.3518484183E-02 after    145 LBFGS steps, step: 0.0004611775
 Energy and RMS force=   -13283.3835724359    0.4729426930E-02 after    146 LBFGS steps, step: 0.0005077375
 Energy and RMS force=   -13283.3835816936    0.9546727568E-02 after    147 LBFGS steps, step: 0.0003925395
 Energy and RMS force=   -13283.3835875142    0.7621595150E-02 after    148 LBFGS steps, step: 0.0002774146
 Energy and RMS force=   -13283.3835949164    0.6668168011E-02 after    149 LBFGS steps, step: 0.0002895782
 Energy and RMS force=   -13283.3836077314    0.3473476603E-02 after    150 LBFGS steps, step: 0.0005418506
 Energy and RMS force=   -13283.3836155848    0.4051800304E-02 after    151 LBFGS steps, step: 0.0004236921
 Energy and RMS force=   -13283.3836253943    0.4931558910E-02 after    152 LBFGS steps, step: 0.0004397220
 Energy and RMS force=   -13283.3836398615    0.2982250667E-02 after    153 LBFGS steps, step: 0.0007187367
 Energy and RMS force=   -13283.3836472050    0.3231155117E-02 after    154 LBFGS steps, step: 0.0003586926
 Energy and RMS force=   -13283.3836565216    0.5526775471E-02 after    155 LBFGS steps, step: 0.0003983850
 Energy and RMS force=   -13283.3836683392    0.5785248499E-02 after    156 LBFGS steps, step: 0.0005536040
 Energy and RMS force=   -13283.3836898354    0.5037534270E-02 after    157 LBFGS steps, step: 0.0010506602
 Energy and RMS force=   -13283.3837096825    0.7418966338E-02 after    158 LBFGS steps, step: 0.0013630864
 Energy and RMS force=   -13283.3837213771    0.3414957244E-02 after    159 LBFGS steps, step: 0.0003959011
 Energy and RMS force=   -13283.3837265497    0.3720395386E-02 after    160 LBFGS steps, step: 0.0000624080
 Energy and RMS force=   -13283.3837392001    0.4445646446E-02 after    161 LBFGS steps, step: 0.0002418656
 Energy and RMS force=   -13283.3837580562    0.3281167965E-02 after    162 LBFGS steps, step: 0.0007880022
 Energy and RMS force=   -13283.3837743624    0.4878828258E-02 after    163 LBFGS steps, step: 0.0011234527
 Energy and RMS force=   -13283.3837853667    0.5495623793E-02 after    164 LBFGS steps, step: 0.0009434832
 Energy and RMS force=   -13283.3837927259    0.5380299031E-02 after    165 LBFGS steps, step: 0.0006798007
 Energy and RMS force=   -13283.3838047966    0.4589245592E-02 after    166 LBFGS steps, step: 0.0005434881
 Energy and RMS force=   -13283.3838292023    0.4196868126E-02 after    167 LBFGS steps, step: 0.0010893213
 Energy and RMS force=   -13283.3838411429    0.4488129681E-02 after    168 LBFGS steps, step: 0.0004383314
 Energy and RMS force=   -13283.3838528080    0.8103729237E-02 after    169 LBFGS steps, step: 0.0003959696
 Energy and RMS force=   -13283.3838644790    0.6065544815E-02 after    170 LBFGS steps, step: 0.0004950025
 Energy and RMS force=   -13283.3838815020    0.5371344290E-02 after    171 LBFGS steps, step: 0.0009765948
 Energy and RMS force=   -13283.3838992492    0.9187125101E-02 after    172 LBFGS steps, step: 0.0011468136
 Energy and RMS force=   -13283.3839127447    0.1083363609E-01 after    173 LBFGS steps, step: 0.0011160558
 Energy and RMS force=   -13283.3839232540    0.4608530434E-02 after    174 LBFGS steps, step: 0.0005218912
 Energy and RMS force=   -13283.3839386446    0.9147743289E-02 after    175 LBFGS steps, step: 0.0007210620
 Energy and RMS force=   -13283.3839442823    0.1121391152E-01 after    176 LBFGS steps, step: 0.0001647888
 Energy and RMS force=   -13283.3839536965    0.6266595312E-02 after    177 LBFGS steps, step: 0.0003164270
 Energy and RMS force=   -13283.3839631096    0.4113367182E-02 after    178 LBFGS steps, step: 0.0004492191
 Energy and RMS force=   -13283.3839703640    0.8390310598E-02 after    179 LBFGS steps, step: 0.0004777199
 Energy and RMS force=   -13283.3839792065    0.1157880086E-01 after    180 LBFGS steps, step: 0.0007301977
 Energy and RMS force=   -13283.3839890362    0.8850710953E-02 after    181 LBFGS steps, step: 0.0006726904
 Energy and RMS force=   -13283.3840029795    0.4309723426E-02 after    182 LBFGS steps, step: 0.0008835699
 Energy and RMS force=   -13283.3840134375    0.6166142750E-02 after    183 LBFGS steps, step: 0.0005661742
 Energy and RMS force=   -13283.3840221708    0.8854990315E-02 after    184 LBFGS steps, step: 0.0003443702
 Energy and RMS force=   -13283.3840320071    0.7672429544E-02 after    185 LBFGS steps, step: 0.0003524440
 Energy and RMS force=   -13283.3840500757    0.4953451099E-02 after    186 LBFGS steps, step: 0.0008173831
 Energy and RMS force=   -13283.3840697732    0.4123985541E-02 after    187 LBFGS steps, step: 0.0011858036
 Energy and RMS force=   -13283.3840831975    0.5624211938E-02 after    188 LBFGS steps, step: 0.0009287125
 Energy and RMS force=   -13283.3841002186    0.5813975668E-02 after    189 LBFGS steps, step: 0.0010283846
 Energy and RMS force=   -13283.3841297404    0.4411987511E-02 after    190 LBFGS steps, step: 0.0016625211
 Energy and RMS force=   -13283.3841595530    0.9146891277E-02 after    191 LBFGS steps, step: 0.0018566460
 Energy and RMS force=   -13283.3841775605    0.4287758812E-02 after    192 LBFGS steps, step: 0.0009886578
 Energy and RMS force=   -13283.3841890722    0.5168586031E-02 after    193 LBFGS steps, step: 0.0005350541
 Energy and RMS force=   -13283.3842083810    0.5992174039E-02 after    194 LBFGS steps, step: 0.0011376714
 Energy and RMS force=   -13283.3842321882    0.5975619174E-02 after    195 LBFGS steps, step: 0.0011694406
 Energy and RMS force=   -13283.3842628990    0.1004562017E-01 after    196 LBFGS steps, step: 0.0019314373
 Energy and RMS force=   -13283.3842723836    0.4657818160E-02 after    197 LBFGS steps, step: 0.0006155927
 Energy and RMS force=   -13283.3842788974    0.4233022119E-02 after    198 LBFGS steps, step: 0.0004228632
 Energy and RMS force=   -13283.3842919713    0.3662223086E-02 after    199 LBFGS steps, step: 0.0007150076
 Energy and RMS force=   -13283.3843164175    0.6370364659E-02 after    200 LBFGS steps, step: 0.0014649936
 Energy and RMS force=   -13283.3843359208    0.3678606229E-02 after    201 LBFGS steps, step: 0.0012949506
 Energy and RMS force=   -13283.3843492852    0.4421033185E-02 after    202 LBFGS steps, step: 0.0007529672
 Energy and RMS force=   -13283.3843696057    0.7331269952E-02 after    203 LBFGS steps, step: 0.0010548017
 Energy and RMS force=   -13283.3843916521    0.7467946299E-02 after    204 LBFGS steps, step: 0.0013474555
 Energy and RMS force=   -13283.3844186302    0.5783634655E-02 after    205 LBFGS steps, step: 0.0014779236
 Energy and RMS force=   -13283.3844584855    0.5833893930E-02 after    206 LBFGS steps, step: 0.0029652440
 Energy and RMS force=   -13283.3844760753    0.1702304189E-01 after    207 LBFGS steps, step: 0.0013860362
 Energy and RMS force=   -13283.3844840382    0.6386810457E-02 after    208 LBFGS steps, step: 0.0000850396
 Energy and RMS force=   -13283.3844934802    0.6574531202E-02 after    209 LBFGS steps, step: 0.0001344594
 Energy and RMS force=   -13283.3844991466    0.6670900185E-02 after    210 LBFGS steps, step: 0.0002862558
 Energy and RMS force=   -13283.3845223939    0.5727991254E-02 after    211 LBFGS steps, step: 0.0019154741
 Energy and RMS force=   -13283.3845395354    0.6369478852E-02 after    212 LBFGS steps, step: 0.0007362037
 Energy and RMS force=   -13283.3845631207    0.3636956829E-02 after    213 LBFGS steps, step: 0.0015685990
 Energy and RMS force=   -13283.3845757361    0.3788938312E-02 after    214 LBFGS steps, step: 0.0010462190
 Energy and RMS force=   -13283.3846098736    0.1257622786E-01 after    215 LBFGS steps, step: 0.0019564401
 Energy and RMS force=   -13283.3846352553    0.8090505344E-02 after    216 LBFGS steps, step: 0.0019123847
 Energy and RMS force=   -13283.3846508004    0.5470067073E-02 after    217 LBFGS steps, step: 0.0007707076
 Energy and RMS force=   -13283.3846771407    0.5552882826E-02 after    218 LBFGS steps, step: 0.0014076274
 Energy and RMS force=   -13283.3846902850    0.6293320360E-02 after    219 LBFGS steps, step: 0.0008190076
 Energy and RMS force=   -13283.3847200435    0.9146504787E-02 after    220 LBFGS steps, step: 0.0019686943
 Energy and RMS force=   -13283.3847463177    0.3472675691E-02 after    221 LBFGS steps, step: 0.0018842034
 Energy and RMS force=   -13283.3847595235    0.5447029353E-02 after    222 LBFGS steps, step: 0.0010602159
 Energy and RMS force=   -13283.3847748712    0.6342395568E-02 after    223 LBFGS steps, step: 0.0008237430
 Energy and RMS force=   -13283.3848175968    0.4164112555E-02 after    224 LBFGS steps, step: 0.0024617433
 Energy and RMS force=   -13283.3848488144    0.5781513474E-02 after    225 LBFGS steps, step: 0.0021392986
 Energy and RMS force=   -13283.3848761396    0.6204607455E-02 after    226 LBFGS steps, step: 0.0018834238
 Energy and RMS force=   -13283.3848955228    0.6124149107E-02 after    227 LBFGS steps, step: 0.0013328226
 Energy and RMS force=   -13283.3849359087    0.8693146851E-02 after    228 LBFGS steps, step: 0.0023575026
 Energy and RMS force=   -13283.3849833642    0.5574279132E-02 after    229 LBFGS steps, step: 0.0033596035
 Energy and RMS force=   -13283.3849951283    0.3690189014E-02 after    230 LBFGS steps, step: 0.0007757488
 Energy and RMS force=   -13283.3850085316    0.4541295101E-02 after    231 LBFGS steps, step: 0.0006077599
 Energy and RMS force=   -13283.3850350639    0.4836361390E-02 after    232 LBFGS steps, step: 0.0015206234
 Energy and RMS force=   -13283.3850537890    0.3037690602E-02 after    233 LBFGS steps, step: 0.0014527587
 Energy and RMS force=   -13283.3850691677    0.4150061882E-02 after    234 LBFGS steps, step: 0.0010868741
 Energy and RMS force=   -13283.3850940331    0.3473124092E-02 after    235 LBFGS steps, step: 0.0018632324
 Energy and RMS force=   -13283.3851151361    0.4702274635E-02 after    236 LBFGS steps, step: 0.0014842017
 Energy and RMS force=   -13283.3851367944    0.3296223897E-02 after    237 LBFGS steps, step: 0.0014887939
 Energy and RMS force=   -13283.3851536803    0.3989516391E-02 after    238 LBFGS steps, step: 0.0009785471
 Energy and RMS force=   -13283.3851725667    0.3636409824E-02 after    239 LBFGS steps, step: 0.0010661638
 Energy and RMS force=   -13283.3851877457    0.3444392253E-02 after    240 LBFGS steps, step: 0.0009036559
 Energy and RMS force=   -13283.3852121172    0.5830176683E-02 after    241 LBFGS steps, step: 0.0015321850
 Energy and RMS force=   -13283.3852379289    0.3081597859E-02 after    242 LBFGS steps, step: 0.0021227633
 Energy and RMS force=   -13283.3852529891    0.3623518339E-02 after    243 LBFGS steps, step: 0.0011355223
 Energy and RMS force=   -13283.3852766735    0.5477410170E-02 after    244 LBFGS steps, step: 0.0016284785
 Energy and RMS force=   -13283.3852957608    0.4267883158E-02 after    245 LBFGS steps, step: 0.0013827985
 Energy and RMS force=   -13283.3853202391    0.4805855822E-02 after    246 LBFGS steps, step: 0.0014837620
 Energy and RMS force=   -13283.3853655505    0.8702793857E-02 after    247 LBFGS steps, step: 0.0036128091
 Energy and RMS force=   -13283.3853884786    0.4037935349E-02 after    248 LBFGS steps, step: 0.0012492713
 Energy and RMS force=   -13283.3854055511    0.3657507404E-02 after    249 LBFGS steps, step: 0.0009807364
 Energy and RMS force=   -13283.3854242345    0.4162532926E-02 after    250 LBFGS steps, step: 0.0010768751
 Energy and RMS force=   -13283.3854551284    0.5063188778E-02 after    251 LBFGS steps, step: 0.0024915186
 Energy and RMS force=   -13283.3854710058    0.6442260986E-02 after    252 LBFGS steps, step: 0.0020806783
 Energy and RMS force=   -13283.3854927528    0.3996177027E-02 after    253 LBFGS steps, step: 0.0006365336
 Energy and RMS force=   -13283.3855145345    0.3559706915E-02 after    254 LBFGS steps, step: 0.0010529570
 Energy and RMS force=   -13283.3855238310    0.3106878288E-02 after    255 LBFGS steps, step: 0.0007600661
 Energy and RMS force=   -13283.3855427990    0.4414567894E-02 after    256 LBFGS steps, step: 0.0013971274
 Energy and RMS force=   -13283.3855694474    0.5827980159E-02 after    257 LBFGS steps, step: 0.0023065149
 Energy and RMS force=   -13283.3855835922    0.3478803551E-02 after    258 LBFGS steps, step: 0.0013868603
 Energy and RMS force=   -13283.3855951214    0.3586503075E-02 after    259 LBFGS steps, step: 0.0007370897
 Energy and RMS force=   -13283.3856224045    0.8216250542E-02 after    260 LBFGS steps, step: 0.0019567799
 Energy and RMS force=   -13283.3856346799    0.4411810924E-02 after    261 LBFGS steps, step: 0.0008033116
 Energy and RMS force=   -13283.3856422199    0.3156490014E-02 after    262 LBFGS steps, step: 0.0003707850
 Energy and RMS force=   -13283.3856522439    0.2466374582E-02 after    263 LBFGS steps, step: 0.0005668383
 Energy and RMS force=   -13283.3856661424    0.3395251538E-02 after    264 LBFGS steps, step: 0.0009920944
 Energy and RMS force=   -13283.3856846865    0.4903110416E-02 after    265 LBFGS steps, step: 0.0013799801
 Energy and RMS force=   -13283.3857080690    0.3071014544E-02 after    266 LBFGS steps, step: 0.0020465380
 Energy and RMS force=   -13283.3857248199    0.3126672903E-02 after    267 LBFGS steps, step: 0.0014566954
 Energy and RMS force=   -13283.3857439447    0.4804077419E-02 after    268 LBFGS steps, step: 0.0013991161
 Energy and RMS force=   -13283.3857625251    0.4367596707E-02 after    269 LBFGS steps, step: 0.0013912817
 Energy and RMS force=   -13283.3857875353    0.3504620057E-02 after    270 LBFGS steps, step: 0.0016723549
 Energy and RMS force=   -13283.3858172313    0.5181200281E-02 after    271 LBFGS steps, step: 0.0028619435
 Energy and RMS force=   -13283.3858318676    0.4280689002E-02 after    272 LBFGS steps, step: 0.0009564548
 Energy and RMS force=   -13283.3858398918    0.3965512310E-02 after    273 LBFGS steps, step: 0.0001409398
 Energy and RMS force=   -13283.3858698564    0.7983928939E-02 after    274 LBFGS steps, step: 0.0013446788
 Energy and RMS force=   -13283.3858901989    0.2591637587E-02 after    275 LBFGS steps, step: 0.0019264638
 Energy and RMS force=   -13283.3858997829    0.2669645749E-02 after    276 LBFGS steps, step: 0.0014978193
 Energy and RMS force=   -13283.3859132007    0.3587643793E-02 after    277 LBFGS steps, step: 0.0013746617
 Energy and RMS force=   -13283.3859381985    0.2816388530E-02 after    278 LBFGS steps, step: 0.0024149462
 Energy and RMS force=   -13283.3859567479    0.5617378577E-02 after    279 LBFGS steps, step: 0.0013781881
 Energy and RMS force=   -13283.3859734853    0.3420123497E-02 after    280 LBFGS steps, step: 0.0009790900
 Energy and RMS force=   -13283.3859845663    0.2656109648E-02 after    281 LBFGS steps, step: 0.0004314592
 Energy and RMS force=   -13283.3860022704    0.4058631813E-02 after    282 LBFGS steps, step: 0.0009340731
 Energy and RMS force=   -13283.3860186360    0.3396727797E-02 after    283 LBFGS steps, step: 0.0013489927
 Energy and RMS force=   -13283.3860410238    0.3829966985E-02 after    284 LBFGS steps, step: 0.0020020144
 Energy and RMS force=   -13283.3860739246    0.4664915347E-02 after    285 LBFGS steps, step: 0.0037163708
 Energy and RMS force=   -13283.3860945672    0.3545919568E-02 after    286 LBFGS steps, step: 0.0019351796
 Energy and RMS force=   -13283.3861118067    0.3370559741E-02 after    287 LBFGS steps, step: 0.0010988104
 Energy and RMS force=   -13283.3861420938    0.3915131807E-02 after    288 LBFGS steps, step: 0.0019767820
 Energy and RMS force=   -13283.3861703811    0.3711582519E-02 after    289 LBFGS steps, step: 0.0023551199
 Energy and RMS force=   -13283.3861829850    0.3614459126E-02 after    290 LBFGS steps, step: 0.0009509538
 Energy and RMS force=   -13283.3861950682    0.5553450492E-02 after    291 LBFGS steps, step: 0.0010464154
 Energy and RMS force=   -13283.3862094877    0.2973191263E-02 after    292 LBFGS steps, step: 0.0011023435
 Energy and RMS force=   -13283.3862285634    0.3407196011E-02 after    293 LBFGS steps, step: 0.0018253775
 Energy and RMS force=   -13283.3862383605    0.2611587993E-02 after    294 LBFGS steps, step: 0.0008025480
 Energy and RMS force=   -13283.3862558159    0.3078961947E-02 after    295 LBFGS steps, step: 0.0013690333
 Energy and RMS force=   -13283.3862664692    0.7144652366E-02 after    296 LBFGS steps, step: 0.0024131164
 Energy and RMS force=   -13283.3862851906    0.3520501991E-02 after    297 LBFGS steps, step: 0.0001669990
 Energy and RMS force=   -13283.3862980507    0.2066662006E-02 after    298 LBFGS steps, step: 0.0005385550
 Energy and RMS force=   -13283.3863082546    0.2419715716E-02 after    299 LBFGS steps, step: 0.0008792107
 Energy and RMS force=   -13283.3863290879    0.3052091859E-02 after    300 LBFGS steps, step: 0.0017424499
 Energy and RMS force=   -13283.3863542339    0.4309880220E-02 after    301 LBFGS steps, step: 0.0026757369
 Energy and RMS force=   -13283.3863670126    0.2919020005E-02 after    302 LBFGS steps, step: 0.0015414749
 Energy and RMS force=   -13283.3863755224    0.2637833973E-02 after    303 LBFGS steps, step: 0.0008111754
 Energy and RMS force=   -13283.3863893279    0.3741511251E-02 after    304 LBFGS steps, step: 0.0009418288
 Energy and RMS force=   -13283.3864125914    0.2859954594E-02 after    305 LBFGS steps, step: 0.0018986948
 Energy and RMS force=   -13283.3864227411    0.3300360708E-02 after    306 LBFGS steps, step: 0.0008213099
 Energy and RMS force=   -13283.3864304148    0.2904872854E-02 after    307 LBFGS steps, step: 0.0006413491
 Energy and RMS force=   -13283.3864421833    0.2146787568E-02 after    308 LBFGS steps, step: 0.0008322904
 Energy and RMS force=   -13283.3864634646    0.1994398716E-02 after    309 LBFGS steps, step: 0.0020402021
 Energy and RMS force=   -13283.3864772280    0.7231483620E-02 after    310 LBFGS steps, step: 0.0019191317
 Energy and RMS force=   -13283.3864872535    0.3632363503E-02 after    311 LBFGS steps, step: 0.0003848690
 Energy and RMS force=   -13283.3864981232    0.2419654316E-02 after    312 LBFGS steps, step: 0.0007877924
 Energy and RMS force=   -13283.3865013990    0.2115945122E-02 after    313 LBFGS steps, step: 0.0003021041
 Energy and RMS force=   -13283.3865149388    0.2082059832E-02 after    314 LBFGS steps, step: 0.0013262426
 Energy and RMS force=   -13283.3865284703    0.4028356155E-02 after    315 LBFGS steps, step: 0.0013127229
 Energy and RMS force=   -13283.3865407064    0.2773484316E-02 after    316 LBFGS steps, step: 0.0013476606
 Energy and RMS force=   -13283.3865471186    0.2051479524E-02 after    317 LBFGS steps, step: 0.0005446446
 Energy and RMS force=   -13283.3865542941    0.2358208618E-02 after    318 LBFGS steps, step: 0.0004885281
 Energy and RMS force=   -13283.3865702993    0.3620773407E-02 after    319 LBFGS steps, step: 0.0013327512
 Energy and RMS force=   -13283.3865813870    0.2187846659E-02 after    320 LBFGS steps, step: 0.0012010486
 Energy and RMS force=   -13283.3865885986    0.2252293954E-02 after    321 LBFGS steps, step: 0.0007997421
 Energy and RMS force=   -13283.3865977309    0.2907988852E-02 after    322 LBFGS steps, step: 0.0008434127
 Energy and RMS force=   -13283.3866085323    0.2669119486E-02 after    323 LBFGS steps, step: 0.0010810301
 Energy and RMS force=   -13283.3866229946    0.3393102210E-02 after    324 LBFGS steps, step: 0.0012448120
 Energy and RMS force=   -13283.3866421516    0.3770969599E-02 after    325 LBFGS steps, step: 0.0020291492
 Energy and RMS force=   -13283.3866488643    0.2025952377E-02 after    326 LBFGS steps, step: 0.0005569720
 Energy and RMS force=   -13283.3866549457    0.2223207114E-02 after    327 LBFGS steps, step: 0.0004321768
 Energy and RMS force=   -13283.3866700040    0.6855118177E-02 after    328 LBFGS steps, step: 0.0012042074
 Energy and RMS force=   -13283.3866856955    0.6618289947E-02 after    329 LBFGS steps, step: 0.0019116027
 Energy and RMS force=   -13283.3866940331    0.9167426166E-02 after    330 LBFGS steps, step: 0.0018191742
 Energy and RMS force=   -13283.3866986044    0.2810168303E-02 after    331 LBFGS steps, step: 0.0004539181
 Energy and RMS force=   -13283.3867003291    0.3671900580E-02 after    332 LBFGS steps, step: 0.0001591374
 Energy and RMS force=   -13283.3867032353    0.2619902125E-02 after    333 LBFGS steps, step: 0.0001141186
 Energy and RMS force=   -13283.3867109612    0.2027084315E-02 after    334 LBFGS steps, step: 0.0007588655
 Energy and RMS force=   -13283.3867158683    0.2462313904E-02 after    335 LBFGS steps, step: 0.0007336944
 Energy and RMS force=   -13283.3867267318    0.2466343750E-02 after    336 LBFGS steps, step: 0.0011026416
 Energy and RMS force=   -13283.3867344823    0.4838973445E-02 after    337 LBFGS steps, step: 0.0029293235
 Energy and RMS force=   -13283.3867497058    0.2031689124E-02 after    338 LBFGS steps, step: 0.0001808137
 Energy and RMS force=   -13283.3867571793    0.1625870177E-02 after    339 LBFGS steps, step: 0.0001145436
 Energy and RMS force=   -13283.3867678243    0.2402076878E-02 after    340 LBFGS steps, step: 0.0006805388
 Energy and RMS force=   -13283.3867819827    0.4545539307E-02 after    341 LBFGS steps, step: 0.0013903495
 Energy and RMS force=   -13283.3867957373    0.4712866455E-02 after    342 LBFGS steps, step: 0.0021624072
 Energy and RMS force=   -13283.3868032983    0.5369976807E-02 after    343 LBFGS steps, step: 0.0025297489
 Energy and RMS force=   -13283.3868178779    0.2754666559E-02 after    344 LBFGS steps, step: 0.0002156193
 Energy and RMS force=   -13283.3868311812    0.1977462181E-02 after    345 LBFGS steps, step: 0.0007203869
 Energy and RMS force=   -13283.3868464213    0.2217103925E-02 after    346 LBFGS steps, step: 0.0014318117
 Energy and RMS force=   -13283.3868703096    0.2919050055E-02 after    347 LBFGS steps, step: 0.0025967239
 Energy and RMS force=   -13283.3868909902    0.7089651644E-02 after    348 LBFGS steps, step: 0.0029225975
 Energy and RMS force=   -13283.3869006186    0.4108411098E-02 after    349 LBFGS steps, step: 0.0012317391
 Energy and RMS force=   -13283.3869099728    0.2781951302E-02 after    350 LBFGS steps, step: 0.0009655407
 Energy and RMS force=   -13283.3869196433    0.3199149788E-02 after    351 LBFGS steps, step: 0.0008542572
 Energy and RMS force=   -13283.3869340671    0.3831798320E-02 after    352 LBFGS steps, step: 0.0013207369
 Energy and RMS force=   -13283.3869549528    0.4571828462E-02 after    353 LBFGS steps, step: 0.0021202878
 Energy and RMS force=   -13283.3869785672    0.9228593636E-02 after    354 LBFGS steps, step: 0.0032254593
 Energy and RMS force=   -13283.3869873920    0.6887298182E-02 after    355 LBFGS steps, step: 0.0007633972
 Energy and RMS force=   -13283.3869977788    0.4058081936E-02 after    356 LBFGS steps, step: 0.0007853747
 Energy and RMS force=   -13283.3870055986    0.2146938562E-02 after    357 LBFGS steps, step: 0.0006722334
 Energy and RMS force=   -13283.3870146001    0.2984906832E-02 after    358 LBFGS steps, step: 0.0010207960
 Energy and RMS force=   -13283.3870231318    0.3929330007E-02 after    359 LBFGS steps, step: 0.0009594969
 Energy and RMS force=   -13283.3870368626    0.2738355769E-02 after    360 LBFGS steps, step: 0.0015907488
 Energy and RMS force=   -13283.3870517675    0.3460378393E-02 after    361 LBFGS steps, step: 0.0017071168
 Energy and RMS force=   -13283.3870664903    0.7200710073E-02 after    362 LBFGS steps, step: 0.0022140770
 Energy and RMS force=   -13283.3870726266    0.3537307179E-02 after    363 LBFGS steps, step: 0.0002309015
 Energy and RMS force=   -13283.3870786381    0.2396493029E-02 after    364 LBFGS steps, step: 0.0002051576
 Energy and RMS force=   -13283.3870829793    0.2062106854E-02 after    365 LBFGS steps, step: 0.0003678227
 Energy and RMS force=   -13283.3870962141    0.2507490120E-02 after    366 LBFGS steps, step: 0.0015497243
 Energy and RMS force=   -13283.3871077663    0.2258923248E-02 after    367 LBFGS steps, step: 0.0013635385
 Energy and RMS force=   -13283.3871233344    0.3304032043E-02 after    368 LBFGS steps, step: 0.0021127672
 Energy and RMS force=   -13283.3871339737    0.2888654460E-02 after    369 LBFGS steps, step: 0.0013154887
 Energy and RMS force=   -13283.3871411176    0.2484541656E-02 after    370 LBFGS steps, step: 0.0006267666
 Energy and RMS force=   -13283.3871509121    0.3641250355E-02 after    371 LBFGS steps, step: 0.0008472413
 Energy and RMS force=   -13283.3871619482    0.2355826775E-02 after    372 LBFGS steps, step: 0.0011251551
 Energy and RMS force=   -13283.3871682504    0.1903631974E-02 after    373 LBFGS steps, step: 0.0008667650
 Energy and RMS force=   -13283.3871763110    0.3079250720E-02 after    374 LBFGS steps, step: 0.0009249483
 Energy and RMS force=   -13283.3871883054    0.2047905252E-02 after    375 LBFGS steps, step: 0.0016798520
 Energy and RMS force=   -13283.3871967075    0.2295226423E-02 after    376 LBFGS steps, step: 0.0009252830
 Energy and RMS force=   -13283.3872084277    0.4143751025E-02 after    377 LBFGS steps, step: 0.0013786480
 Energy and RMS force=   -13283.3872123469    0.1904696664E-02 after    378 LBFGS steps, step: 0.0003700529
 Energy and RMS force=   -13283.3872152768    0.1587968263E-02 after    379 LBFGS steps, step: 0.0002133122
 Energy and RMS force=   -13283.3872198231    0.1672735260E-02 after    380 LBFGS steps, step: 0.0004513662
 Energy and RMS force=   -13283.3872264719    0.1891521428E-02 after    381 LBFGS steps, step: 0.0008805802
 Energy and RMS force=   -13283.3872346899    0.1908146883E-02 after    382 LBFGS steps, step: 0.0009625241
 Energy and RMS force=   -13283.3872440106    0.2522450647E-02 after    383 LBFGS steps, step: 0.0013923969
 Energy and RMS force=   -13283.3872479397    0.1969165020E-02 after    384 LBFGS steps, step: 0.0003883616
 Energy and RMS force=   -13283.3872505839    0.2169853609E-02 after    385 LBFGS steps, step: 0.0002134153
 Energy and RMS force=   -13283.3872558464    0.4730957154E-02 after    386 LBFGS steps, step: 0.0005960773
 Energy and RMS force=   -13283.3872601613    0.2949933004E-02 after    387 LBFGS steps, step: 0.0004640088
 Energy and RMS force=   -13283.3872646865    0.1624161352E-02 after    388 LBFGS steps, step: 0.0006939397
 Energy and RMS force=   -13283.3872671584    0.1792496318E-02 after    389 LBFGS steps, step: 0.0004096878
 Energy and RMS force=   -13283.3872711527    0.2259715743E-02 after    390 LBFGS steps, step: 0.0006096357
 Energy and RMS force=   -13283.3872777710    0.2654327131E-02 after    391 LBFGS steps, step: 0.0008563083
 Energy and RMS force=   -13283.3872895277    0.2010890561E-02 after    392 LBFGS steps, step: 0.0014941653
 Energy and RMS force=   -13283.3872975391    0.3729941466E-02 after    393 LBFGS steps, step: 0.0013699280
 Energy and RMS force=   -13283.3873018143    0.1293226380E-02 after    394 LBFGS steps, step: 0.0001194727
 Energy and RMS force=   -13283.3873042861    0.1664463634E-02 after    395 LBFGS steps, step: 0.0000991812
 Energy and RMS force=   -13283.3873073792    0.2424615317E-02 after    396 LBFGS steps, step: 0.0001839111
 Energy and RMS force=   -13283.3873145748    0.1737198504E-02 after    397 LBFGS steps, step: 0.0009336222
 Energy and RMS force=   -13283.3873197454    0.2182722673E-02 after    398 LBFGS steps, step: 0.0009258608
 Energy and RMS force=   -13283.3873247061    0.1369121949E-02 after    399 LBFGS steps, step: 0.0009772706
 Energy and RMS force=   -13283.3873286265    0.1809631785E-02 after    400 LBFGS steps, step: 0.0007268771
 Energy and RMS force=   -13283.3873339702    0.1659420769E-02 after    401 LBFGS steps, step: 0.0006169605
 Energy and RMS force=   -13283.3873382169    0.4617049056E-02 after    402 LBFGS steps, step: 0.0016282707
 Energy and RMS force=   -13283.3873463227    0.1177323343E-02 after    403 LBFGS steps, step: 0.0001429376
 Energy and RMS force=   -13283.3873484460    0.1129862339E-02 after    404 LBFGS steps, step: 0.0001296295
 Energy and RMS force=   -13283.3873517798    0.1332865016E-02 after    405 LBFGS steps, step: 0.0002235241
 Energy and RMS force=   -13283.3873574157    0.1678477971E-02 after    406 LBFGS steps, step: 0.0007525453
 Energy and RMS force=   -13283.3873622840    0.2752548414E-02 after    407 LBFGS steps, step: 0.0014282031
 Energy and RMS force=   -13283.3873661977    0.1119480166E-02 after    408 LBFGS steps, step: 0.0004189606
 Energy and RMS force=   -13283.3873682845    0.1079690052E-02 after    409 LBFGS steps, step: 0.0003160360
 Energy and RMS force=   -13283.3873709922    0.1420810484E-02 after    410 LBFGS steps, step: 0.0003255420
 Energy and RMS force=   -13283.3873762962    0.1636421719E-02 after    411 LBFGS steps, step: 0.0007163327
 Energy and RMS force=   -13283.3873797099    0.1790224715E-02 after    412 LBFGS steps, step: 0.0004746734
 Energy and RMS force=   -13283.3873821003    0.1463880778E-02 after    413 LBFGS steps, step: 0.0003323953
 Energy and RMS force=   -13283.3873849854    0.1276651917E-02 after    414 LBFGS steps, step: 0.0003343344
 Energy and RMS force=   -13283.3873907240    0.2258519210E-02 after    415 LBFGS steps, step: 0.0011173723
 Energy and RMS force=   -13283.3873943194    0.1154060626E-02 after    416 LBFGS steps, step: 0.0004419051
 Energy and RMS force=   -13283.3873963291    0.1101590654E-02 after    417 LBFGS steps, step: 0.0001666201
 Energy and RMS force=   -13283.3874003433    0.1343930488E-02 after    418 LBFGS steps, step: 0.0004734243
 Energy and RMS force=   -13283.3874036413    0.1603129840E-02 after    419 LBFGS steps, step: 0.0005210486
 Energy and RMS force=   -13283.3874070031    0.1197738218E-02 after    420 LBFGS steps, step: 0.0006488099
 Energy and RMS force=   -13283.3874101811    0.1838499535E-02 after    421 LBFGS steps, step: 0.0005378881
 Energy and RMS force=   -13283.3874134850    0.1217975038E-02 after    422 LBFGS steps, step: 0.0005605980
 Energy and RMS force=   -13283.3874159164    0.1287763427E-02 after    423 LBFGS steps, step: 0.0003454763
 Energy and RMS force=   -13283.3874212873    0.3174591683E-02 after    424 LBFGS steps, step: 0.0008432462
 Energy and RMS force=   -13283.3874245219    0.1539577080E-02 after    425 LBFGS steps, step: 0.0004859996
 Energy and RMS force=   -13283.3874263919    0.1095895930E-02 after    426 LBFGS steps, step: 0.0002782220
 Energy and RMS force=   -13283.3874283090    0.1161990421E-02 after    427 LBFGS steps, step: 0.0002338122
 Energy and RMS force=   -13283.3874315031    0.1783470246E-02 after    428 LBFGS steps, step: 0.0005111135
 Energy and RMS force=   -13283.3874339657    0.1947958565E-02 after    429 LBFGS steps, step: 0.0004384917
 Energy and RMS force=   -13283.3874371834    0.9233870288E-03 after    430 LBFGS steps, step: 0.0005310343
 Energy and RMS force=   -13283.3874371834    0.9233870288E-03 after    430 LBFGS steps
Final Quench      3 energy=   -13283.3874371834 steps=  430 RMS force=      0.0009234 time=      276.99
finalq> NQ=     3
finalq> NP=     1
 in finalio MYNODE,MYUNIT,NSAVE=     0 22980     3
