
 OPTIM version Unversioned directory, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

getparams> OPTIM is running on host name
node-0-44
|CHARMM: Reticulating splines.

 getparams> Number of atoms (or variables)  determined as    218
 getparams> Number of optimisation degrees of freedom    654
 keyword> WARNING *** no congeom file found. Will use end point minima only.
 keywords> Adjusting QCI spring constant every          5 steps by factor      1.010000000     for spacing deviation      10.00000000    % min/max=     1.0000         3.0000    
 keywords> QCI active permutational alignment check every     2501 steps, tolerance=     1.200000000    
 keyword> DNEB for distance <    5.00 and after      200 cycles
 keyword> Local permutational alignment: alignment threshold=        0.50000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Number of groups of permutable atoms=    25
 keyword> Use topology for constraints in QCI
 keywords> input coordinates for AMBER12 system will be read from start               
 keywords> reading in xyz format
 chirality init> Number of bonds:     225
 find_cistrans>     11 peptide bonds detected
 find_chiral>     13 chiral atoms found
 keywords> Set frequency conversion factor to the AMBER default value: 
   20454830000000.0     
 keywords> This corresponds to frequencies being given in radians/s
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0010 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2
 
 fetchz>  654 Cartesian coordinates will be optimised for  218 atoms
 
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using QCI potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.00100
         extra distance before turning on constraint potential         0.20000 after switch         0.05000
         constraint spring constant=        1.00000
         image distance spring constant=        3.00000
         repulsion factor between unconstrained atoms=        1.00000
         repulsion cutoff will be the minimum of         9.00000 and the shortest distance in the end points
         fraction for restoring true potential=        0.00000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300000
         initial # images for constrained potential, maximum, check interval=      10      50     501
         number of interpolation attempts and initial image increment=       3      12
         RMS gradient per image tolerance for constrained potential=     1.500000000    
         maximum optimization steps for constrained/real potential=    2000
         maximum steps for relaxation after adding a new atom before backtrack=  400000
         maximum number of constraints per atom=    10
         maximum energy per image for convergence during constraint potential phase=     1.000000000    
         interval for checking repulsive interactions=   100
         multiple of cutoff for repulsion neighbour list=        1.2500000000
         not adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.50000        1.50000
 fetchz> Cutoff for identifying atoms in the same orbit=    0.6000000000E-01
 fetchz> lpermdist neighbours, threshold, max sep=    11    0.5000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-04 maximum steps=    5000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=      100
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> pushoff from ts determined by golden section search in the range zero to +/-     0.2000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02
 fetchz> Coordinates for intermediate steps will not be dumped to file points
 
 
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -146.3516101     RMS force=    0.1411333785    
 OPTIM> Final energy  =    -154.1997080     RMS force=    0.1100806493    
OPTIM> Bad endpoints supplied - RMS force too big!
OPTIM> Acceptable RMS force would be less or equal to     0.1000000000E-04
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -146.3516101        0.1411333785     after      0 steps
 energy increase:    -146.351610116054     to     -144.093256919155     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -146.3615032        0.1413718202     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -146.3694023        0.5847011193E-01 after      2 steps, step:  0.33079E-02
 mylbfgs> Energy and RMS force=    -146.3733411        0.4389851228E-01 after      3 steps, step:  0.38111E-02
 mylbfgs> Energy and RMS force=    -146.3771956        0.4323561118E-01 after      4 steps, step:  0.61723E-02
 mylbfgs> Energy and RMS force=    -146.3812279        0.5004643617E-01 after      5 steps, step:  0.86762E-02
 mylbfgs> Energy and RMS force=    -146.3834331        0.9587065763E-01 after      6 steps, step:  0.18451E-01
 mylbfgs> Energy and RMS force=    -146.3878930        0.3769561396E-01 after      7 steps, step:  0.33521E-02
 mylbfgs> Energy and RMS force=    -146.3899983        0.3855931450E-01 after      8 steps, step:  0.39675E-02
 mylbfgs> Energy and RMS force=    -146.3940848        0.5024021341E-01 after      9 steps, step:  0.11535E-01
 mylbfgs> Energy and RMS force=    -146.4014698        0.8855078736E-01 after     10 steps, step:  0.28796E-01
 mylbfgs> Energy and RMS force=    -146.4094868        0.8417547049E-01 after     11 steps, step:  0.45979E-01
 mylbfgs> Energy and RMS force=    -146.4162030        0.4742037502E-01 after     12 steps, step:  0.14953E-01
 mylbfgs> Energy and RMS force=    -146.4219259        0.4721640430E-01 after     13 steps, step:  0.19766E-01
 mylbfgs> Energy and RMS force=    -146.4250182        0.6040680837E-01 after     14 steps, step:  0.14431E-01
 mylbfgs> Energy and RMS force=    -146.4294836        0.5083176587E-01 after     15 steps, step:  0.17525E-01
 mylbfgs> Energy and RMS force=    -146.4355448        0.8890850523E-01 after     16 steps, step:  0.44121E-01
 mylbfgs> Energy and RMS force=    -146.4406941        0.5363971465E-01 after     17 steps, step:  0.21324E-01
 mylbfgs> Energy and RMS force=    -146.4434210        0.4117344836E-01 after     18 steps, step:  0.36363E-02
 mylbfgs> Energy and RMS force=    -146.4490761        0.5285987938E-01 after     19 steps, step:  0.20063E-01
 mylbfgs> Energy and RMS force=    -146.4518554        0.7812643429E-01 after     20 steps, step:  0.29699E-01
 mylbfgs> Energy and RMS force=    -146.4548705        0.4639461099E-01 after     21 steps, step:  0.85438E-02
 mylbfgs> Energy and RMS force=    -146.4595007        0.3797798260E-01 after     22 steps, step:  0.26742E-01
 mylbfgs> Energy and RMS force=    -146.4627503        0.4528363347E-01 after     23 steps, step:  0.20409E-01
 mylbfgs> Energy and RMS force=    -146.4680523        0.1026780626     after     24 steps, step:  0.52440E-01
 mylbfgs> Energy and RMS force=    -146.4735184        0.4880508436E-01 after     25 steps, step:  0.36564E-01
 mylbfgs> Energy and RMS force=    -146.4760766        0.3301363372E-01 after     26 steps, step:  0.68159E-02
 mylbfgs> Energy and RMS force=    -146.4797190        0.4074706348E-01 after     27 steps, step:  0.10464E-01
 mylbfgs> Energy and RMS force=    -146.4819713        0.7146637483E-01 after     28 steps, step:  0.22526E-01
 mylbfgs> Energy and RMS force=    -146.4848512        0.4188158047E-01 after     29 steps, step:  0.13524E-01
 mylbfgs> Energy and RMS force=    -146.4880655        0.3084916314E-01 after     30 steps, step:  0.29365E-01
 mylbfgs> Energy and RMS force=    -146.4899096        0.3565421027E-01 after     31 steps, step:  0.15466E-01
 mylbfgs> Energy and RMS force=    -146.4925058        0.7537666945E-01 after     32 steps, step:  0.40508E-01
 mylbfgs> Energy and RMS force=    -146.4957404        0.3537378459E-01 after     33 steps, step:  0.11052E-01
 mylbfgs> Energy and RMS force=    -146.4973881        0.3011939371E-01 after     34 steps, step:  0.44628E-02
 mylbfgs> Energy and RMS force=    -146.4997585        0.3716587815E-01 after     35 steps, step:  0.11369E-01
 mylbfgs> Energy and RMS force=    -146.5014342        0.6723636486E-01 after     36 steps, step:  0.25724E-01
 mylbfgs> Energy and RMS force=    -146.5036344        0.3400673700E-01 after     37 steps, step:  0.94806E-02
 mylbfgs> Energy and RMS force=    -146.5056060        0.2678199291E-01 after     38 steps, step:  0.18151E-01
 mylbfgs> Energy and RMS force=    -146.5069512        0.3108056040E-01 after     39 steps, step:  0.13337E-01
 mylbfgs> Energy and RMS force=    -146.5095706        0.4920922680E-01 after     40 steps, step:  0.26525E-01
 mylbfgs> Energy and RMS force=    -146.5111468        0.4892736088E-01 after     41 steps, step:  0.33944E-01
 mylbfgs> Energy and RMS force=    -146.5127808        0.2318971614E-01 after     42 steps, step:  0.89082E-02
 mylbfgs> Energy and RMS force=    -146.5141011        0.2583208731E-01 after     43 steps, step:  0.46069E-02
 mylbfgs> Energy and RMS force=    -146.5156591        0.3231293884E-01 after     44 steps, step:  0.10058E-01
 mylbfgs> Energy and RMS force=    -146.5174006        0.7178133757E-01 after     45 steps, step:  0.32476E-01
 mylbfgs> Energy and RMS force=    -146.5199954        0.2913073692E-01 after     46 steps, step:  0.22467E-01
 mylbfgs> Energy and RMS force=    -146.5212708        0.2319717756E-01 after     47 steps, step:  0.13432E-01
 mylbfgs> Energy and RMS force=    -146.5230469        0.3103359573E-01 after     48 steps, step:  0.21716E-01
 mylbfgs> Energy and RMS force=    -146.5249427        0.4190632741E-01 after     49 steps, step:  0.22980E-01
 mylbfgs> Energy and RMS force=    -146.5272747        0.3725949941E-01 after     50 steps, step:  0.33342E-01
 mylbfgs> Energy and RMS force=    -146.5291648        0.2816178108E-01 after     51 steps, step:  0.10514E-01
 mylbfgs> Energy and RMS force=    -146.5310267        0.3310059341E-01 after     52 steps, step:  0.11725E-01
 mylbfgs> Energy and RMS force=    -146.5324441        0.3588824286E-01 after     53 steps, step:  0.11713E-01
 mylbfgs> Energy and RMS force=    -146.5345875        0.3018807179E-01 after     54 steps, step:  0.25730E-01
 mylbfgs> Energy and RMS force=    -146.5355806        0.6796278212E-01 after     55 steps, step:  0.43196E-01
 mylbfgs> Energy and RMS force=    -146.5375681        0.2912233943E-01 after     56 steps, step:  0.61421E-02
 mylbfgs> Energy and RMS force=    -146.5386308        0.2648070613E-01 after     57 steps, step:  0.47621E-02
 mylbfgs> Energy and RMS force=    -146.5404245        0.3185967662E-01 after     58 steps, step:  0.16529E-01
 mylbfgs> Energy and RMS force=    -146.5426289        0.3576682325E-01 after     59 steps, step:  0.25220E-01
 mylbfgs> Energy and RMS force=    -146.5430260        0.7533481651E-01 after     60 steps, step:  0.53673E-01
 mylbfgs> Energy and RMS force=    -146.5456707        0.2253431868E-01 after     61 steps, step:  0.88021E-02
 mylbfgs> Energy and RMS force=    -146.5464442        0.2112738286E-01 after     62 steps, step:  0.22441E-02
 mylbfgs> Energy and RMS force=    -146.5478695        0.2819750556E-01 after     63 steps, step:  0.12967E-01
 mylbfgs> Energy and RMS force=    -146.5493958        0.4969528294E-01 after     64 steps, step:  0.25434E-01
 mylbfgs> Energy and RMS force=    -146.5512309        0.2746131113E-01 after     65 steps, step:  0.28718E-01
 mylbfgs> Energy and RMS force=    -146.5525663        0.2158054273E-01 after     66 steps, step:  0.18515E-01
 mylbfgs> Energy and RMS force=    -146.5540697        0.3284639805E-01 after     67 steps, step:  0.23049E-01
 mylbfgs> Energy and RMS force=    -146.5554512        0.4239174371E-01 after     68 steps, step:  0.25948E-01
 mylbfgs> Energy and RMS force=    -146.5570777        0.3065328209E-01 after     69 steps, step:  0.12699E-01
 mylbfgs> Energy and RMS force=    -146.5598048        0.2738961529E-01 after     70 steps, step:  0.29954E-01
 mylbfgs> Energy and RMS force=    -146.5606067        0.5075243871E-01 after     71 steps, step:  0.21664E-01
 mylbfgs> Energy and RMS force=    -146.5618096        0.2890175914E-01 after     72 steps, step:  0.76283E-02
 mylbfgs> Energy and RMS force=    -146.5632897        0.2242560034E-01 after     73 steps, step:  0.17979E-01
 mylbfgs> Energy and RMS force=    -146.5643394        0.2582019240E-01 after     74 steps, step:  0.17893E-01
 mylbfgs> Energy and RMS force=    -146.5661584        0.2991762491E-01 after     75 steps, step:  0.29885E-01
 energy increase:    -146.566158363361     to     -146.565480408077     decreasing step to  0.57354251E-02
 mylbfgs> Energy and RMS force=    -146.5665688        0.2545264945E-01 after     76 steps, step:  0.57354E-02
 mylbfgs> Energy and RMS force=    -146.5683029        0.1808283980E-01 after     77 steps, step:  0.34740E-01
 mylbfgs> Energy and RMS force=    -146.5693793        0.2217897747E-01 after     78 steps, step:  0.16106E-01
 mylbfgs> Energy and RMS force=    -146.5704508        0.3407901573E-01 after     79 steps, step:  0.35829E-01
 mylbfgs> Energy and RMS force=    -146.5713119        0.1666442556E-01 after     80 steps, step:  0.73033E-02
 mylbfgs> Energy and RMS force=    -146.5717055        0.1624048009E-01 after     81 steps, step:  0.66631E-02
 mylbfgs> Energy and RMS force=    -146.5726400        0.2151617282E-01 after     82 steps, step:  0.70805E-02
 mylbfgs> Energy and RMS force=    -146.5732532        0.4788727783E-01 after     83 steps, step:  0.23117E-01
 mylbfgs> Energy and RMS force=    -146.5743713        0.2193907995E-01 after     84 steps, step:  0.14098E-01
 mylbfgs> Energy and RMS force=    -146.5750959        0.1703197100E-01 after     85 steps, step:  0.20718E-01
 mylbfgs> Energy and RMS force=    -146.5758197        0.2107438287E-01 after     86 steps, step:  0.20051E-01
 mylbfgs> Energy and RMS force=    -146.5769067        0.3282366445E-01 after     87 steps, step:  0.28730E-01
 mylbfgs> Energy and RMS force=    -146.5780494        0.2574018712E-01 after     88 steps, step:  0.28418E-01
 mylbfgs> Energy and RMS force=    -146.5789472        0.1751421223E-01 after     89 steps, step:  0.52612E-02
 mylbfgs> Energy and RMS force=    -146.5800746        0.2488331690E-01 after     90 steps, step:  0.98571E-02
 mylbfgs> Energy and RMS force=    -146.5807062        0.3419108408E-01 after     91 steps, step:  0.12397E-01
 mylbfgs> Energy and RMS force=    -146.5814444        0.2366908407E-01 after     92 steps, step:  0.12091E-01
 mylbfgs> Energy and RMS force=    -146.5828130        0.1951727663E-01 after     93 steps, step:  0.43428E-01
 mylbfgs> Energy and RMS force=    -146.5834624        0.2425055287E-01 after     94 steps, step:  0.16814E-01
 mylbfgs> Energy and RMS force=    -146.5848435        0.2438607288E-01 after     95 steps, step:  0.33762E-01
 energy increase:    -146.584843481308     to     -146.584027381316     decreasing step to  0.47221445E-02
 mylbfgs> Energy and RMS force=    -146.5851602        0.2396409087E-01 after     96 steps, step:  0.47221E-02
 mylbfgs> Energy and RMS force=    -146.5868275        0.2274070062E-01 after     97 steps, step:  0.28805E-01
 mylbfgs> Energy and RMS force=    -146.5881324        0.2100971647E-01 after     98 steps, step:  0.26597E-01
 mylbfgs> Energy and RMS force=    -146.5887912        0.4085076529E-01 after     99 steps, step:  0.34172E-01
 mylbfgs> Energy and RMS force=    -146.5897298        0.1620251501E-01 after    100 steps, step:  0.79333E-02
 mylbfgs> Energy and RMS force=    -146.5901398        0.1514494526E-01 after    101 steps, step:  0.27012E-02
 mylbfgs> Energy and RMS force=    -146.5910134        0.2191106862E-01 after    102 steps, step:  0.11712E-01
 mylbfgs> Energy and RMS force=    -146.5912983        0.4764018960E-01 after    103 steps, step:  0.26714E-01
 mylbfgs> Energy and RMS force=    -146.5921843        0.1751933578E-01 after    104 steps, step:  0.65128E-02
 mylbfgs> Energy and RMS force=    -146.5925637        0.1304465341E-01 after    105 steps, step:  0.10406E-01
 mylbfgs> Energy and RMS force=    -146.5930262        0.1663476864E-01 after    106 steps, step:  0.14397E-01
 mylbfgs> Energy and RMS force=    -146.5937747        0.1888673070E-01 after    107 steps, step:  0.18860E-01
 mylbfgs> Energy and RMS force=    -146.5946622        0.3823392974E-01 after    108 steps, step:  0.30313E-01
 mylbfgs> Energy and RMS force=    -146.5956324        0.1671128031E-01 after    109 steps, step:  0.25075E-01
 mylbfgs> Energy and RMS force=    -146.5960978        0.1185993104E-01 after    110 steps, step:  0.49535E-02
 mylbfgs> Energy and RMS force=    -146.5966375        0.1975350075E-01 after    111 steps, step:  0.54872E-02
 mylbfgs> Energy and RMS force=    -146.5970407        0.2484780530E-01 after    112 steps, step:  0.12222E-01
 mylbfgs> Energy and RMS force=    -146.5974744        0.1642099078E-01 after    113 steps, step:  0.10028E-01
 mylbfgs> Energy and RMS force=    -146.5981604        0.1404455028E-01 after    114 steps, step:  0.29585E-01
 mylbfgs> Energy and RMS force=    -146.5984308        0.1854424714E-01 after    115 steps, step:  0.10207E-01
 mylbfgs> Energy and RMS force=    -146.5988431        0.1742500102E-01 after    116 steps, step:  0.92243E-02
 mylbfgs> Energy and RMS force=    -146.5989482        0.5348837787E-01 after    117 steps, step:  0.29093E-01
 mylbfgs> Energy and RMS force=    -146.6000022        0.1314866245E-01 after    118 steps, step:  0.41482E-02
 mylbfgs> Energy and RMS force=    -146.6001954        0.1097900454E-01 after    119 steps, step:  0.24029E-02
 mylbfgs> Energy and RMS force=    -146.6008156        0.1475965628E-01 after    120 steps, step:  0.10047E-01
 mylbfgs> Energy and RMS force=    -146.6010907        0.3592967685E-01 after    121 steps, step:  0.23352E-01
 mylbfgs> Energy and RMS force=    -146.6016570        0.1590649661E-01 after    122 steps, step:  0.74775E-02
 mylbfgs> Energy and RMS force=    -146.6020366        0.1122981240E-01 after    123 steps, step:  0.11984E-01
 mylbfgs> Energy and RMS force=    -146.6023837        0.1358775685E-01 after    124 steps, step:  0.12310E-01
 mylbfgs> Energy and RMS force=    -146.6027865        0.2557131966E-01 after    125 steps, step:  0.14998E-01
 mylbfgs> Energy and RMS force=    -146.6032669        0.1321288031E-01 after    126 steps, step:  0.11919E-01
 mylbfgs> Energy and RMS force=    -146.6036116        0.1088612681E-01 after    127 steps, step:  0.52825E-02
 mylbfgs> Energy and RMS force=    -146.6040379        0.1774358026E-01 after    128 steps, step:  0.99426E-02
 mylbfgs> Energy and RMS force=    -146.6043239        0.2422648970E-01 after    129 steps, step:  0.15855E-01
 mylbfgs> Energy and RMS force=    -146.6046656        0.1406250374E-01 after    130 steps, step:  0.49621E-02
 mylbfgs> Energy and RMS force=    -146.6051853        0.1398635854E-01 after    131 steps, step:  0.16349E-01
 mylbfgs> Energy and RMS force=    -146.6055300        0.1612026877E-01 after    132 steps, step:  0.11256E-01
 mylbfgs> Energy and RMS force=    -146.6056933        0.5103883467E-01 after    133 steps, step:  0.31639E-01
 mylbfgs> Energy and RMS force=    -146.6065952        0.1395087207E-01 after    134 steps, step:  0.54861E-02
 mylbfgs> Energy and RMS force=    -146.6068351        0.1051084275E-01 after    135 steps, step:  0.19208E-02
 mylbfgs> Energy and RMS force=    -146.6072069        0.1349645442E-01 after    136 steps, step:  0.70418E-02
 mylbfgs> Energy and RMS force=    -146.6076908        0.1552895277E-01 after    137 steps, step:  0.14554E-01
 energy increase:    -146.607690819084     to     -146.607380989537     decreasing step to  0.36362952E-02
 mylbfgs> Energy and RMS force=    -146.6078235        0.1408904101E-01 after    138 steps, step:  0.36363E-02
 mylbfgs> Energy and RMS force=    -146.6084366        0.1086914847E-01 after    139 steps, step:  0.29102E-01
 mylbfgs> Energy and RMS force=    -146.6088839        0.1616002052E-01 after    140 steps, step:  0.14182E-01
 mylbfgs> Energy and RMS force=    -146.6095507        0.1337093064E-01 after    141 steps, step:  0.28168E-01
 mylbfgs> Energy and RMS force=    -146.6099159        0.1638053832E-01 after    142 steps, step:  0.63636E-02
 mylbfgs> Energy and RMS force=    -146.6102902        0.1327113528E-01 after    143 steps, step:  0.54245E-02
 mylbfgs> Energy and RMS force=    -146.6107366        0.1512389278E-01 after    144 steps, step:  0.12446E-01
 mylbfgs> Energy and RMS force=    -146.6111283        0.1725558989E-01 after    145 steps, step:  0.18629E-01
 mylbfgs> Energy and RMS force=    -146.6114959        0.1322613811E-01 after    146 steps, step:  0.16989E-01
 mylbfgs> Energy and RMS force=    -146.6118889        0.1238894889E-01 after    147 steps, step:  0.18253E-01
 mylbfgs> Energy and RMS force=    -146.6122449        0.2064001113E-01 after    148 steps, step:  0.17496E-01
 mylbfgs> Energy and RMS force=    -146.6126372        0.1261378606E-01 after    149 steps, step:  0.59540E-02
 mylbfgs> Energy and RMS force=    -146.6130506        0.1201558435E-01 after    150 steps, step:  0.69316E-02
 mylbfgs> Energy and RMS force=    -146.6134282        0.1729524752E-01 after    151 steps, step:  0.12172E-01
 mylbfgs> Energy and RMS force=    -146.6139219        0.1457291297E-01 after    152 steps, step:  0.23697E-01
 mylbfgs> Energy and RMS force=    -146.6142325        0.1757770663E-01 after    153 steps, step:  0.19442E-01
 mylbfgs> Energy and RMS force=    -146.6145016        0.1046440061E-01 after    154 steps, step:  0.83283E-02
 mylbfgs> Energy and RMS force=    -146.6147387        0.1020279021E-01 after    155 steps, step:  0.59884E-02
 mylbfgs> Energy and RMS force=    -146.6150791        0.1689458418E-01 after    156 steps, step:  0.11376E-01
 mylbfgs> Energy and RMS force=    -146.6154152        0.1584416148E-01 after    157 steps, step:  0.14457E-01
 mylbfgs> Energy and RMS force=    -146.6156971        0.1135971717E-01 after    158 steps, step:  0.68294E-02
 mylbfgs> Energy and RMS force=    -146.6160803        0.1305585959E-01 after    159 steps, step:  0.12982E-01
 mylbfgs> Energy and RMS force=    -146.6163743        0.1833258460E-01 after    160 steps, step:  0.12801E-01
 mylbfgs> Energy and RMS force=    -146.6167462        0.1467047942E-01 after    161 steps, step:  0.13478E-01
 mylbfgs> Energy and RMS force=    -146.6172582        0.2216470885E-01 after    162 steps, step:  0.28512E-01
 mylbfgs> Energy and RMS force=    -146.6176272        0.1727893545E-01 after    163 steps, step:  0.13653E-01
 mylbfgs> Energy and RMS force=    -146.6178981        0.1337402206E-01 after    164 steps, step:  0.20477E-02
 mylbfgs> Energy and RMS force=    -146.6184810        0.1395403308E-01 after    165 steps, step:  0.14721E-01
 mylbfgs> Energy and RMS force=    -146.6187068        0.2750305077E-01 after    166 steps, step:  0.21340E-01
 mylbfgs> Energy and RMS force=    -146.6190544        0.1539293829E-01 after    167 steps, step:  0.52241E-02
 mylbfgs> Energy and RMS force=    -146.6195446        0.1127675533E-01 after    168 steps, step:  0.18028E-01
 mylbfgs> Energy and RMS force=    -146.6198347        0.1251294573E-01 after    169 steps, step:  0.15412E-01
 mylbfgs> Energy and RMS force=    -146.6203534        0.2234772814E-01 after    170 steps, step:  0.30448E-01
 mylbfgs> Energy and RMS force=    -146.6207603        0.1858881840E-01 after    171 steps, step:  0.32418E-01
 mylbfgs> Energy and RMS force=    -146.6210550        0.1011184198E-01 after    172 steps, step:  0.60556E-02
 mylbfgs> Energy and RMS force=    -146.6213005        0.1082109100E-01 after    173 steps, step:  0.25070E-02
 mylbfgs> Energy and RMS force=    -146.6216207        0.1411775959E-01 after    174 steps, step:  0.91688E-02
 mylbfgs> Energy and RMS force=    -146.6218820        0.3091193683E-01 after    175 steps, step:  0.30914E-01
 mylbfgs> Energy and RMS force=    -146.6223509        0.1181576072E-01 after    176 steps, step:  0.12287E-01
 mylbfgs> Energy and RMS force=    -146.6225385        0.1014165854E-01 after    177 steps, step:  0.74944E-02
 mylbfgs> Energy and RMS force=    -146.6228388        0.1223161108E-01 after    178 steps, step:  0.16185E-01
 mylbfgs> Energy and RMS force=    -146.6231912        0.2283673711E-01 after    179 steps, step:  0.23036E-01
 mylbfgs> Energy and RMS force=    -146.6235720        0.1370505161E-01 after    180 steps, step:  0.17472E-01
 mylbfgs> Energy and RMS force=    -146.6238461        0.1015764909E-01 after    181 steps, step:  0.55896E-02
 mylbfgs> Energy and RMS force=    -146.6241718        0.1371028115E-01 after    182 steps, step:  0.69928E-02
 mylbfgs> Energy and RMS force=    -146.6244534        0.1900249013E-01 after    183 steps, step:  0.13885E-01
 mylbfgs> Energy and RMS force=    -146.6247658        0.1278325299E-01 after    184 steps, step:  0.13137E-01
 mylbfgs> Energy and RMS force=    -146.6250920        0.1104556178E-01 after    185 steps, step:  0.18708E-01
 mylbfgs> Energy and RMS force=    -146.6253333        0.1401228136E-01 after    186 steps, step:  0.13916E-01
 mylbfgs> Energy and RMS force=    -146.6257088        0.1461908047E-01 after    187 steps, step:  0.20761E-01
 mylbfgs> Energy and RMS force=    -146.6259288        0.3283510892E-01 after    188 steps, step:  0.32931E-01
 mylbfgs> Energy and RMS force=    -146.6264170        0.1119785060E-01 after    189 steps, step:  0.27048E-02
 mylbfgs> Energy and RMS force=    -146.6265883        0.9184784555E-02 after    190 steps, step:  0.28753E-02
 mylbfgs> Energy and RMS force=    -146.6268451        0.1217828491E-01 after    191 steps, step:  0.60156E-02
 mylbfgs> Energy and RMS force=    -146.6271557        0.2062402924E-01 after    192 steps, step:  0.18966E-01
 mylbfgs> Energy and RMS force=    -146.6274994        0.1193329056E-01 after    193 steps, step:  0.17505E-01
 mylbfgs> Energy and RMS force=    -146.6277697        0.9339817324E-02 after    194 steps, step:  0.16578E-01
 mylbfgs> Energy and RMS force=    -146.6280301        0.1467402874E-01 after    195 steps, step:  0.18283E-01
 mylbfgs> Energy and RMS force=    -146.6282721        0.1517410409E-01 after    196 steps, step:  0.15392E-01
 mylbfgs> Energy and RMS force=    -146.6285320        0.1173420002E-01 after    197 steps, step:  0.78527E-02
 mylbfgs> Energy and RMS force=    -146.6288622        0.1501295447E-01 after    198 steps, step:  0.14904E-01
 mylbfgs> Energy and RMS force=    -146.6290955        0.1346522245E-01 after    199 steps, step:  0.68421E-02
 mylbfgs> Energy and RMS force=    -146.6293380        0.1293593380E-01 after    200 steps, step:  0.87489E-02
 mylbfgs> Energy and RMS force=    -146.6297189        0.2089642881E-01 after    201 steps, step:  0.25559E-01
 mylbfgs> Energy and RMS force=    -146.6300370        0.1500501858E-01 after    202 steps, step:  0.19139E-01
 mylbfgs> Energy and RMS force=    -146.6302619        0.1233727268E-01 after    203 steps, step:  0.47397E-02
 mylbfgs> Energy and RMS force=    -146.6307879        0.1509460816E-01 after    204 steps, step:  0.20543E-01
 mylbfgs> Energy and RMS force=    -146.6309700        0.2794084198E-01 after    205 steps, step:  0.21469E-01
 mylbfgs> Energy and RMS force=    -146.6312855        0.1468974611E-01 after    206 steps, step:  0.24024E-02
 mylbfgs> Energy and RMS force=    -146.6316660        0.1137522780E-01 after    207 steps, step:  0.12273E-01
 mylbfgs> Energy and RMS force=    -146.6319662        0.1444758503E-01 after    208 steps, step:  0.18461E-01
 mylbfgs> Energy and RMS force=    -146.6325052        0.1469062818E-01 after    209 steps, step:  0.31916E-01
 energy increase:    -146.632505159454     to     -146.631133623442     decreasing step to  0.62032949E-02
 mylbfgs> Energy and RMS force=    -146.6326326        0.1487263221E-01 after    210 steps, step:  0.62033E-02
 mylbfgs> Energy and RMS force=    -146.6331880        0.1236013027E-01 after    211 steps, step:  0.41500E-01
 mylbfgs> Energy and RMS force=    -146.6336474        0.1377740639E-01 after    212 steps, step:  0.28610E-01
 mylbfgs> Energy and RMS force=    -146.6341411        0.2089880843E-01 after    213 steps, step:  0.43454E-01
 mylbfgs> Energy and RMS force=    -146.6345169        0.1242107597E-01 after    214 steps, step:  0.42978E-02
 mylbfgs> Energy and RMS force=    -146.6347902        0.1255910030E-01 after    215 steps, step:  0.74611E-02
 mylbfgs> Energy and RMS force=    -146.6352310        0.1733487852E-01 after    216 steps, step:  0.12689E-01
 mylbfgs> Energy and RMS force=    -146.6354980        0.2662271694E-01 after    217 steps, step:  0.34029E-01
 mylbfgs> Energy and RMS force=    -146.6358688        0.1086610602E-01 after    218 steps, step:  0.10087E-01
 mylbfgs> Energy and RMS force=    -146.6360768        0.9948301062E-02 after    219 steps, step:  0.16895E-01
 mylbfgs> Energy and RMS force=    -146.6363218        0.1236057906E-01 after    220 steps, step:  0.18349E-01
 mylbfgs> Energy and RMS force=    -146.6367047        0.2272100862E-01 after    221 steps, step:  0.29332E-01
 mylbfgs> Energy and RMS force=    -146.6370977        0.1348036190E-01 after    222 steps, step:  0.25402E-01
 mylbfgs> Energy and RMS force=    -146.6373492        0.9914627196E-02 after    223 steps, step:  0.60214E-02
 mylbfgs> Energy and RMS force=    -146.6377293        0.1562985201E-01 after    224 steps, step:  0.59111E-02
 mylbfgs> Energy and RMS force=    -146.6379694        0.2086736734E-01 after    225 steps, step:  0.11814E-01
 mylbfgs> Energy and RMS force=    -146.6382440        0.1418114680E-01 after    226 steps, step:  0.11861E-01
 mylbfgs> Energy and RMS force=    -146.6387051        0.1085273980E-01 after    227 steps, step:  0.45950E-01
 mylbfgs> Energy and RMS force=    -146.6389009        0.1370428222E-01 after    228 steps, step:  0.13219E-01
 mylbfgs> Energy and RMS force=    -146.6392374        0.1251274767E-01 after    229 steps, step:  0.21417E-01
 energy increase:    -146.639237424666     to     -146.639053522164     decreasing step to  0.40216130E-02
 mylbfgs> Energy and RMS force=    -146.6393203        0.1214027552E-01 after    230 steps, step:  0.40216E-02
 mylbfgs> Energy and RMS force=    -146.6397449        0.1108055024E-01 after    231 steps, step:  0.25648E-01
 mylbfgs> Energy and RMS force=    -146.6400710        0.1073952528E-01 after    232 steps, step:  0.18648E-01
 mylbfgs> Energy and RMS force=    -146.6404150        0.2134591159E-01 after    233 steps, step:  0.37430E-01
 mylbfgs> Energy and RMS force=    -146.6407341        0.1224556123E-01 after    234 steps, step:  0.24342E-02
 mylbfgs> Energy and RMS force=    -146.6409399        0.1188538956E-01 after    235 steps, step:  0.18840E-02
 mylbfgs> Energy and RMS force=    -146.6414018        0.1826246263E-01 after    236 steps, step:  0.18802E-01
 mylbfgs> Energy and RMS force=    -146.6416107        0.3051614959E-01 after    237 steps, step:  0.39895E-01
 mylbfgs> Energy and RMS force=    -146.6419959        0.1258365155E-01 after    238 steps, step:  0.32664E-02
 mylbfgs> Energy and RMS force=    -146.6422276        0.1010294793E-01 after    239 steps, step:  0.17626E-01
 mylbfgs> Energy and RMS force=    -146.6424928        0.1293783560E-01 after    240 steps, step:  0.16726E-01
 mylbfgs> Energy and RMS force=    -146.6429618        0.1881050138E-01 after    241 steps, step:  0.35677E-01
 mylbfgs> Energy and RMS force=    -146.6432665        0.2601602646E-01 after    242 steps, step:  0.40115E-01
 mylbfgs> Energy and RMS force=    -146.6436613        0.1112556044E-01 after    243 steps, step:  0.15034E-01
 mylbfgs> Energy and RMS force=    -146.6439055        0.1216454386E-01 after    244 steps, step:  0.10819E-01
 mylbfgs> Energy and RMS force=    -146.6442108        0.1503219360E-01 after    245 steps, step:  0.80778E-02
 mylbfgs> Energy and RMS force=    -146.6445921        0.3138939839E-01 after    246 steps, step:  0.42791E-01
 mylbfgs> Energy and RMS force=    -146.6451044        0.1334573298E-01 after    247 steps, step:  0.27098E-01
 mylbfgs> Energy and RMS force=    -146.6453618        0.1098128220E-01 after    248 steps, step:  0.10378E-01
 mylbfgs> Energy and RMS force=    -146.6457258        0.1396346517E-01 after    249 steps, step:  0.30418E-01
 mylbfgs> Energy and RMS force=    -146.6461200        0.2362402937E-01 after    250 steps, step:  0.29554E-01
 mylbfgs> Energy and RMS force=    -146.6465890        0.1467376715E-01 after    251 steps, step:  0.29841E-01
 mylbfgs> Energy and RMS force=    -146.6469737        0.1122139353E-01 after    252 steps, step:  0.12790E-01
 mylbfgs> Energy and RMS force=    -146.6473335        0.1690197078E-01 after    253 steps, step:  0.19210E-01
 mylbfgs> Energy and RMS force=    -146.6476660        0.1723638914E-01 after    254 steps, step:  0.11197E-01
 mylbfgs> Energy and RMS force=    -146.6480091        0.1333280828E-01 after    255 steps, step:  0.18680E-01
 mylbfgs> Energy and RMS force=    -146.6484545        0.1771244733E-01 after    256 steps, step:  0.43975E-01
 mylbfgs> Energy and RMS force=    -146.6487363        0.1709818043E-01 after    257 steps, step:  0.16063E-01
 mylbfgs> Energy and RMS force=    -146.6489812        0.1375203263E-01 after    258 steps, step:  0.83833E-02
 mylbfgs> Energy and RMS force=    -146.6495141        0.1499725907E-01 after    259 steps, step:  0.27319E-01
 mylbfgs> Energy and RMS force=    -146.6497504        0.1992010885E-01 after    260 steps, step:  0.13971E-01
 mylbfgs> Energy and RMS force=    -146.6499895        0.1387320111E-01 after    261 steps, step:  0.66130E-02
 mylbfgs> Energy and RMS force=    -146.6505088        0.1044968461E-01 after    262 steps, step:  0.26565E-01
 mylbfgs> Energy and RMS force=    -146.6507620        0.1195304841E-01 after    263 steps, step:  0.15751E-01
 mylbfgs> Energy and RMS force=    -146.6511066        0.2778087359E-01 after    264 steps, step:  0.65178E-01
 mylbfgs> Energy and RMS force=    -146.6515689        0.1365916926E-01 after    265 steps, step:  0.34276E-02
 mylbfgs> Energy and RMS force=    -146.6517642        0.1145618533E-01 after    266 steps, step:  0.43919E-02
 mylbfgs> Energy and RMS force=    -146.6521777        0.1342054363E-01 after    267 steps, step:  0.12671E-01
 mylbfgs> Energy and RMS force=    -146.6523711        0.3441894947E-01 after    268 steps, step:  0.40881E-01
 mylbfgs> Energy and RMS force=    -146.6528547        0.1372794630E-01 after    269 steps, step:  0.69903E-02
 mylbfgs> Energy and RMS force=    -146.6531243        0.1022871264E-01 after    270 steps, step:  0.18977E-01
 mylbfgs> Energy and RMS force=    -146.6533832        0.1235318279E-01 after    271 steps, step:  0.21161E-01
 mylbfgs> Energy and RMS force=    -146.6538511        0.1805902963E-01 after    272 steps, step:  0.34920E-01
 mylbfgs> Energy and RMS force=    -146.6541754        0.2254167934E-01 after    273 steps, step:  0.50364E-01
 mylbfgs> Energy and RMS force=    -146.6545377        0.1006608940E-01 after    274 steps, step:  0.79297E-02
 mylbfgs> Energy and RMS force=    -146.6547660        0.1124424003E-01 after    275 steps, step:  0.48549E-02
 mylbfgs> Energy and RMS force=    -146.6550518        0.1395961021E-01 after    276 steps, step:  0.76147E-02
 mylbfgs> Energy and RMS force=    -146.6551523        0.3431969348E-01 after    277 steps, step:  0.43929E-01
 mylbfgs> Energy and RMS force=    -146.6556202        0.1020700600E-01 after    278 steps, step:  0.12797E-01
 mylbfgs> Energy and RMS force=    -146.6557521        0.8313344759E-02 after    279 steps, step:  0.59678E-02
 mylbfgs> Energy and RMS force=    -146.6559509        0.1102662925E-01 after    280 steps, step:  0.26247E-01
 mylbfgs> Energy and RMS force=    -146.6562508        0.1384516967E-01 after    281 steps, step:  0.11445E-01
 mylbfgs> Energy and RMS force=    -146.6563987        0.2759539162E-01 after    282 steps, step:  0.42807E-01
 mylbfgs> Energy and RMS force=    -146.6567761        0.9845944664E-02 after    283 steps, step:  0.59200E-02
 mylbfgs> Energy and RMS force=    -146.6569338        0.8693310869E-02 after    284 steps, step:  0.14562E-01
 mylbfgs> Energy and RMS force=    -146.6571396        0.1143776538E-01 after    285 steps, step:  0.98708E-02
 mylbfgs> Energy and RMS force=    -146.6574156        0.2067276407E-01 after    286 steps, step:  0.21766E-01
 mylbfgs> Energy and RMS force=    -146.6577247        0.1142626893E-01 after    287 steps, step:  0.21476E-01
 mylbfgs> Energy and RMS force=    -146.6579421        0.8917146592E-02 after    288 steps, step:  0.25828E-01
 mylbfgs> Energy and RMS force=    -146.6582126        0.1246571814E-01 after    289 steps, step:  0.25096E-01
 mylbfgs> Energy and RMS force=    -146.6583584        0.1995767726E-01 after    290 steps, step:  0.19895E-01
 mylbfgs> Energy and RMS force=    -146.6585589        0.1041380240E-01 after    291 steps, step:  0.48406E-02
 mylbfgs> Energy and RMS force=    -146.6587549        0.8820469164E-02 after    292 steps, step:  0.47149E-02
 mylbfgs> Energy and RMS force=    -146.6588977        0.1097737334E-01 after    293 steps, step:  0.68730E-02
 mylbfgs> Energy and RMS force=    -146.6592521        0.1422843729E-01 after    294 steps, step:  0.20325E-01
 energy increase:    -146.659252106473     to     -146.658961225592     decreasing step to  0.51215189E-02
 mylbfgs> Energy and RMS force=    -146.6593359        0.1299394298E-01 after    295 steps, step:  0.51215E-02
 mylbfgs> Energy and RMS force=    -146.6597269        0.1088595289E-01 after    296 steps, step:  0.38527E-01
 mylbfgs> Energy and RMS force=    -146.6600803        0.1153012610E-01 after    297 steps, step:  0.22419E-01
 mylbfgs> Energy and RMS force=    -146.6602584        0.3039703352E-01 after    298 steps, step:  0.69353E-01
 mylbfgs> Energy and RMS force=    -146.6607267        0.9907067598E-02 after    299 steps, step:  0.18946E-01
 mylbfgs> Energy and RMS force=    -146.6608353        0.8466952518E-02 after    300 steps, step:  0.48668E-02
 mylbfgs> Energy and RMS force=    -146.6611127        0.1158244808E-01 after    301 steps, step:  0.81266E-02
 mylbfgs> Energy and RMS force=    -146.6613151        0.2442131242E-01 after    302 steps, step:  0.37313E-01
 mylbfgs> Energy and RMS force=    -146.6616092        0.1021474336E-01 after    303 steps, step:  0.13111E-01
 mylbfgs> Energy and RMS force=    -146.6617791        0.7984752144E-02 after    304 steps, step:  0.21151E-01
 mylbfgs> Energy and RMS force=    -146.6619301        0.8981511095E-02 after    305 steps, step:  0.17082E-01
 mylbfgs> Energy and RMS force=    -146.6621600        0.2289145381E-01 after    306 steps, step:  0.29660E-01
 mylbfgs> Energy and RMS force=    -146.6624583        0.9850005761E-02 after    307 steps, step:  0.18654E-01
 mylbfgs> Energy and RMS force=    -146.6626186        0.8151628640E-02 after    308 steps, step:  0.62285E-02
 mylbfgs> Energy and RMS force=    -146.6628626        0.1077931558E-01 after    309 steps, step:  0.63523E-02
 mylbfgs> Energy and RMS force=    -146.6629365        0.2701632160E-01 after    310 steps, step:  0.17386E-01
 mylbfgs> Energy and RMS force=    -146.6632231        0.1072545410E-01 after    311 steps, step:  0.31914E-02
 mylbfgs> Energy and RMS force=    -146.6633921        0.7719499996E-02 after    312 steps, step:  0.22093E-01
 mylbfgs> Energy and RMS force=    -146.6635490        0.9428606403E-02 after    313 steps, step:  0.15406E-01
 mylbfgs> Energy and RMS force=    -146.6638028        0.1013299552E-01 after    314 steps, step:  0.33185E-01
 energy increase:    -146.663802843321     to     -146.663493480085     decreasing step to  0.28023930E-02
 mylbfgs> Energy and RMS force=    -146.6638707        0.9414453905E-02 after    315 steps, step:  0.28024E-02
 mylbfgs> Energy and RMS force=    -146.6641608        0.7568646029E-02 after    316 steps, step:  0.13471E-01
 mylbfgs> Energy and RMS force=    -146.6643203        0.1645749173E-01 after    317 steps, step:  0.32483E-01
 mylbfgs> Energy and RMS force=    -146.6645416        0.8094814721E-02 after    318 steps, step:  0.55302E-02
 mylbfgs> Energy and RMS force=    -146.6646829        0.6968788012E-02 after    319 steps, step:  0.12618E-01
 mylbfgs> Energy and RMS force=    -146.6648046        0.1004621056E-01 after    320 steps, step:  0.10266E-01
 mylbfgs> Energy and RMS force=    -146.6649957        0.8710710228E-02 after    321 steps, step:  0.18799E-01
 mylbfgs> Energy and RMS force=    -146.6651742        0.1683542234E-01 after    322 steps, step:  0.22099E-01
 mylbfgs> Energy and RMS force=    -146.6653678        0.8438385785E-02 after    323 steps, step:  0.18757E-01
 mylbfgs> Energy and RMS force=    -146.6654894        0.7983310637E-02 after    324 steps, step:  0.11715E-01
 mylbfgs> Energy and RMS force=    -146.6657342        0.1060477808E-01 after    325 steps, step:  0.14032E-01
 mylbfgs> Energy and RMS force=    -146.6656908        0.2923368550E-01 after    326 steps, step:  0.21328E-01
 mylbfgs> Energy and RMS force=    -146.6660058        0.8392708143E-02 after    327 steps, step:  0.97808E-02
 mylbfgs> Energy and RMS force=    -146.6660858        0.5645523921E-02 after    328 steps, step:  0.34785E-02
 mylbfgs> Energy and RMS force=    -146.6662055        0.7327452840E-02 after    329 steps, step:  0.13481E-01
 mylbfgs> Energy and RMS force=    -146.6663481        0.8340466004E-02 after    330 steps, step:  0.94414E-02
 energy increase:    -146.666348144002     to     -146.666245903532     decreasing step to  0.41165661E-02
 mylbfgs> Energy and RMS force=    -146.6663912        0.7945679531E-02 after    331 steps, step:  0.41166E-02
 mylbfgs> Energy and RMS force=    -146.6666137        0.7121511983E-02 after    332 steps, step:  0.34986E-01
 mylbfgs> Energy and RMS force=    -146.6668051        0.1085491894E-01 after    333 steps, step:  0.15475E-01
 mylbfgs> Energy and RMS force=    -146.6670175        0.1091264060E-01 after    334 steps, step:  0.29836E-01
 mylbfgs> Energy and RMS force=    -146.6671449        0.7842816930E-02 after    335 steps, step:  0.62486E-02
 mylbfgs> Energy and RMS force=    -146.6672457        0.7498254663E-02 after    336 steps, step:  0.70433E-02
 mylbfgs> Energy and RMS force=    -146.6674331        0.1301309047E-01 after    337 steps, step:  0.57014E-02
 mylbfgs> Energy and RMS force=    -146.6676400        0.1190360742E-01 after    338 steps, step:  0.24915E-01
 mylbfgs> Energy and RMS force=    -146.6678133        0.8476959511E-02 after    339 steps, step:  0.16365E-01
 mylbfgs> Energy and RMS force=    -146.6680176        0.9275100300E-02 after    340 steps, step:  0.27900E-01
 mylbfgs> Energy and RMS force=    -146.6681845        0.1662728942E-01 after    341 steps, step:  0.25731E-01
 mylbfgs> Energy and RMS force=    -146.6684067        0.1152884944E-01 after    342 steps, step:  0.76406E-02
 mylbfgs> Energy and RMS force=    -146.6687414        0.1076370515E-01 after    343 steps, step:  0.11692E-01
 mylbfgs> Energy and RMS force=    -146.6688503        0.1591662489E-01 after    344 steps, step:  0.14517E-01
 mylbfgs> Energy and RMS force=    -146.6689780        0.1039922088E-01 after    345 steps, step:  0.14490E-02
 mylbfgs> Energy and RMS force=    -146.6692925        0.8882309806E-02 after    346 steps, step:  0.16748E-01
 mylbfgs> Energy and RMS force=    -146.6694415        0.9342901738E-02 after    347 steps, step:  0.14787E-01
 mylbfgs> Energy and RMS force=    -146.6695217        0.3492913432E-01 after    348 steps, step:  0.30770E-01
 mylbfgs> Energy and RMS force=    -146.6699638        0.8699871666E-02 after    349 steps, step:  0.15155E-01
 mylbfgs> Energy and RMS force=    -146.6700614        0.6450317740E-02 after    350 steps, step:  0.32501E-02
 mylbfgs> Energy and RMS force=    -146.6702249        0.8510902259E-02 after    351 steps, step:  0.54663E-02
 mylbfgs> Energy and RMS force=    -146.6703927        0.1972668735E-01 after    352 steps, step:  0.22592E-01
 mylbfgs> Energy and RMS force=    -146.6706345        0.1125566738E-01 after    353 steps, step:  0.13055E-01
 mylbfgs> Energy and RMS force=    -146.6708770        0.8285286065E-02 after    354 steps, step:  0.17147E-01
 mylbfgs> Energy and RMS force=    -146.6710589        0.1060455308E-01 after    355 steps, step:  0.21431E-01
 mylbfgs> Energy and RMS force=    -146.6712704        0.1784985901E-01 after    356 steps, step:  0.31788E-01
 mylbfgs> Energy and RMS force=    -146.6715130        0.9849098989E-02 after    357 steps, step:  0.56490E-02
 mylbfgs> Energy and RMS force=    -146.6717271        0.9157587775E-02 after    358 steps, step:  0.16395E-01
 mylbfgs> Energy and RMS force=    -146.6719149        0.1073788874E-01 after    359 steps, step:  0.65584E-02
 mylbfgs> Energy and RMS force=    -146.6721003        0.1937136289E-01 after    360 steps, step:  0.27284E-01
 mylbfgs> Energy and RMS force=    -146.6723298        0.9070608529E-02 after    361 steps, step:  0.32765E-01
 mylbfgs> Energy and RMS force=    -146.6724827        0.8726949740E-02 after    362 steps, step:  0.86149E-02
 mylbfgs> Energy and RMS force=    -146.6726487        0.9537693698E-02 after    363 steps, step:  0.31459E-01
 mylbfgs> Energy and RMS force=    -146.6727522        0.2300455906E-01 after    364 steps, step:  0.39844E-01
 mylbfgs> Energy and RMS force=    -146.6729980        0.7923162393E-02 after    365 steps, step:  0.20635E-02
 mylbfgs> Energy and RMS force=    -146.6730973        0.7074112311E-02 after    366 steps, step:  0.84571E-02
 mylbfgs> Energy and RMS force=    -146.6732427        0.8672675130E-02 after    367 steps, step:  0.11031E-01
 mylbfgs> Energy and RMS force=    -146.6733896        0.1925483032E-01 after    368 steps, step:  0.41530E-01
 mylbfgs> Energy and RMS force=    -146.6735992        0.8679639560E-02 after    369 steps, step:  0.12374E-01
 mylbfgs> Energy and RMS force=    -146.6737229        0.6830098517E-02 after    370 steps, step:  0.96672E-02
 mylbfgs> Energy and RMS force=    -146.6738521        0.8555502648E-02 after    371 steps, step:  0.15292E-01
 mylbfgs> Energy and RMS force=    -146.6739956        0.1719931307E-01 after    372 steps, step:  0.21708E-01
 mylbfgs> Energy and RMS force=    -146.6741956        0.1028011256E-01 after    373 steps, step:  0.13757E-01
 mylbfgs> Energy and RMS force=    -146.6744444        0.9003147767E-02 after    374 steps, step:  0.16230E-01
 mylbfgs> Energy and RMS force=    -146.6746453        0.1130462205E-01 after    375 steps, step:  0.12882E-01
 mylbfgs> Energy and RMS force=    -146.6748137        0.2221633947E-01 after    376 steps, step:  0.31146E-01
 mylbfgs> Energy and RMS force=    -146.6750817        0.9496901159E-02 after    377 steps, step:  0.48776E-02
 mylbfgs> Energy and RMS force=    -146.6752465        0.8948365439E-02 after    378 steps, step:  0.56330E-02
 mylbfgs> Energy and RMS force=    -146.6754439        0.1132759341E-01 after    379 steps, step:  0.11511E-01
 mylbfgs> Energy and RMS force=    -146.6757482        0.2011083994E-01 after    380 steps, step:  0.24428E-01
 mylbfgs> Energy and RMS force=    -146.6761029        0.1258597674E-01 after    381 steps, step:  0.29188E-01
 mylbfgs> Energy and RMS force=    -146.6763601        0.9087699863E-02 after    382 steps, step:  0.13019E-01
 mylbfgs> Energy and RMS force=    -146.6765817        0.1578701543E-01 after    383 steps, step:  0.19364E-01
 mylbfgs> Energy and RMS force=    -146.6767620        0.1142306558E-01 after    384 steps, step:  0.11422E-01
 mylbfgs> Energy and RMS force=    -146.6769152        0.1019507204E-01 after    385 steps, step:  0.52499E-02
 mylbfgs> Energy and RMS force=    -146.6771999        0.1156655897E-01 after    386 steps, step:  0.30529E-01
 mylbfgs> Energy and RMS force=    -146.6772772        0.2022050309E-01 after    387 steps, step:  0.23539E-01
 mylbfgs> Energy and RMS force=    -146.6774435        0.9728332186E-02 after    388 steps, step:  0.31648E-02
 mylbfgs> Energy and RMS force=    -146.6776009        0.7694424138E-02 after    389 steps, step:  0.18088E-01
 mylbfgs> Energy and RMS force=    -146.6777609        0.1076445132E-01 after    390 steps, step:  0.89075E-02
 mylbfgs> Energy and RMS force=    -146.6780066        0.1272629680E-01 after    391 steps, step:  0.47820E-01
 energy increase:    -146.678006620722     to     -146.677745853402     decreasing step to  0.58184936E-02
 mylbfgs> Energy and RMS force=    -146.6780849        0.1188995551E-01 after    392 steps, step:  0.58185E-02
 mylbfgs> Energy and RMS force=    -146.6784521        0.9604531806E-02 after    393 steps, step:  0.35707E-01
 mylbfgs> Energy and RMS force=    -146.6787584        0.1377332226E-01 after    394 steps, step:  0.56287E-01
 mylbfgs> Energy and RMS force=    -146.6791103        0.1363511949E-01 after    395 steps, step:  0.64836E-01
 mylbfgs> Energy and RMS force=    -146.6793115        0.9703629597E-02 after    396 steps, step:  0.21701E-01
 mylbfgs> Energy and RMS force=    -146.6794578        0.8849442511E-02 after    397 steps, step:  0.83380E-02
 mylbfgs> Energy and RMS force=    -146.6796985        0.1227165991E-01 after    398 steps, step:  0.22896E-01
 mylbfgs> Energy and RMS force=    -146.6799658        0.1562448662E-01 after    399 steps, step:  0.29100E-01
 mylbfgs> Energy and RMS force=    -146.6801990        0.9352999962E-02 after    400 steps, step:  0.38009E-01
 mylbfgs> Energy and RMS force=    -146.6804061        0.8984239541E-02 after    401 steps, step:  0.38705E-01
 mylbfgs> Energy and RMS force=    -146.6805843        0.1388831133E-01 after    402 steps, step:  0.16144E-01
 mylbfgs> Energy and RMS force=    -146.6808303        0.1001441745E-01 after    403 steps, step:  0.27167E-01
 mylbfgs> Energy and RMS force=    -146.6810745        0.1193650590E-01 after    404 steps, step:  0.16061E-01
 mylbfgs> Energy and RMS force=    -146.6812718        0.1297563042E-01 after    405 steps, step:  0.78831E-02
 mylbfgs> Energy and RMS force=    -146.6814539        0.1000570053E-01 after    406 steps, step:  0.97082E-02
 mylbfgs> Energy and RMS force=    -146.6817892        0.1133478281E-01 after    407 steps, step:  0.31107E-01
 mylbfgs> Energy and RMS force=    -146.6819733        0.1860244179E-01 after    408 steps, step:  0.28925E-01
 mylbfgs> Energy and RMS force=    -146.6821873        0.1234124792E-01 after    409 steps, step:  0.17603E-01
 mylbfgs> Energy and RMS force=    -146.6825778        0.1019818126E-01 after    410 steps, step:  0.40361E-01
 mylbfgs> Energy and RMS force=    -146.6827890        0.1227073301E-01 after    411 steps, step:  0.18772E-01
 mylbfgs> Energy and RMS force=    -146.6831131        0.1586964893E-01 after    412 steps, step:  0.41530E-01
 mylbfgs> Energy and RMS force=    -146.6833926        0.1248479672E-01 after    413 steps, step:  0.85670E-02
 mylbfgs> Energy and RMS force=    -146.6836241        0.1126385796E-01 after    414 steps, step:  0.83322E-02
 mylbfgs> Energy and RMS force=    -146.6839131        0.1304210521E-01 after    415 steps, step:  0.24461E-01
 mylbfgs> Energy and RMS force=    -146.6840864        0.1939999980E-01 after    416 steps, step:  0.39961E-01
 mylbfgs> Energy and RMS force=    -146.6842999        0.1007515030E-01 after    417 steps, step:  0.95739E-02
 mylbfgs> Energy and RMS force=    -146.6845071        0.9341504052E-02 after    418 steps, step:  0.21100E-01
 mylbfgs> Energy and RMS force=    -146.6846863        0.1076186021E-01 after    419 steps, step:  0.12878E-01
 mylbfgs> Energy and RMS force=    -146.6848806        0.2552280067E-01 after    420 steps, step:  0.53220E-01
 mylbfgs> Energy and RMS force=    -146.6852010        0.9690438210E-02 after    421 steps, step:  0.11460E-01
 mylbfgs> Energy and RMS force=    -146.6853372        0.7762368220E-02 after    422 steps, step:  0.12649E-01
 mylbfgs> Energy and RMS force=    -146.6855190        0.1062072876E-01 after    423 steps, step:  0.11573E-01
 mylbfgs> Energy and RMS force=    -146.6856788        0.1698637850E-01 after    424 steps, step:  0.74408E-01
 mylbfgs> Energy and RMS force=    -146.6859403        0.1170433627E-01 after    425 steps, step:  0.10891E-01
 mylbfgs> Energy and RMS force=    -146.6861297        0.8093997226E-02 after    426 steps, step:  0.93596E-02
 mylbfgs> Energy and RMS force=    -146.6862665        0.9714220029E-02 after    427 steps, step:  0.17153E-01
 mylbfgs> Energy and RMS force=    -146.6865087        0.1271270745E-01 after    428 steps, step:  0.35763E-01
 mylbfgs> Energy and RMS force=    -146.6867674        0.1519715821E-01 after    429 steps, step:  0.42962E-01
 mylbfgs> Energy and RMS force=    -146.6870078        0.1023977015E-01 after    430 steps, step:  0.10100E-01
 mylbfgs> Energy and RMS force=    -146.6872315        0.1044767318E-01 after    431 steps, step:  0.24035E-01
 mylbfgs> Energy and RMS force=    -146.6874397        0.1233177348E-01 after    432 steps, step:  0.83839E-02
 mylbfgs> Energy and RMS force=    -146.6877612        0.1372223657E-01 after    433 steps, step:  0.35039E-01
 mylbfgs> Energy and RMS force=    -146.6880462        0.1587760070E-01 after    434 steps, step:  0.52336E-01
 mylbfgs> Energy and RMS force=    -146.6883123        0.1110152763E-01 after    435 steps, step:  0.37290E-01
 mylbfgs> Energy and RMS force=    -146.6886031        0.1156543279E-01 after    436 steps, step:  0.16105E-01
 mylbfgs> Energy and RMS force=    -146.6889226        0.1496444725E-01 after    437 steps, step:  0.51128E-01
 mylbfgs> Energy and RMS force=    -146.6892482        0.1721501367E-01 after    438 steps, step:  0.63356E-01
 mylbfgs> Energy and RMS force=    -146.6895463        0.1141220207E-01 after    439 steps, step:  0.83655E-02
 mylbfgs> Energy and RMS force=    -146.6898631        0.1288450299E-01 after    440 steps, step:  0.33643E-01
 mylbfgs> Energy and RMS force=    -146.6902666        0.1649445618E-01 after    441 steps, step:  0.48567E-01
 mylbfgs> Energy and RMS force=    -146.6906202        0.2711045928E-01 after    442 steps, step:  0.94894E-01
 mylbfgs> Energy and RMS force=    -146.6910832        0.1316927340E-01 after    443 steps, step:  0.37640E-01
 mylbfgs> Energy and RMS force=    -146.6914333        0.1384693258E-01 after    444 steps, step:  0.22585E-01
 mylbfgs> Energy and RMS force=    -146.6918360        0.1687877413E-01 after    445 steps, step:  0.72283E-01
 mylbfgs> Energy and RMS force=    -146.6917715        0.4900644493E-01 after    446 steps, step:  0.75832E-01
 mylbfgs> Energy and RMS force=    -146.6927651        0.1554711665E-01 after    447 steps, step:  0.44100E-01
 mylbfgs> Energy and RMS force=    -146.6930518        0.1079111153E-01 after    448 steps, step:  0.14808E-01
 mylbfgs> Energy and RMS force=    -146.6934359        0.1430653924E-01 after    449 steps, step:  0.50618E-01
 mylbfgs> Energy and RMS force=    -146.6938605        0.1868039162E-01 after    450 steps, step:  0.49198E-01
 mylbfgs> Energy and RMS force=    -146.6942992        0.1570217084E-01 after    451 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.6947354        0.1516098910E-01 after    452 steps, step:  0.33981E-01
 mylbfgs> Energy and RMS force=    -146.6951138        0.1804825368E-01 after    453 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.6955297        0.1673834043E-01 after    454 steps, step:  0.96363E-02
 mylbfgs> Energy and RMS force=    -146.6961111        0.2463162387E-01 after    455 steps, step:  0.96664E-01
 mylbfgs> Energy and RMS force=    -146.6966598        0.1692942165E-01 after    456 steps, step:  0.14741E-01
 mylbfgs> Energy and RMS force=    -146.6971190        0.1702375365E-01 after    457 steps, step:  0.67668E-01
 mylbfgs> Energy and RMS force=    -146.6976758        0.2165902711E-01 after    458 steps, step:  0.76568E-01
 mylbfgs> Energy and RMS force=    -146.6980828        0.1780416073E-01 after    459 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.6985598        0.1549332164E-01 after    460 steps, step:  0.33464E-01
 mylbfgs> Energy and RMS force=    -146.6990581        0.1673336759E-01 after    461 steps, step:  0.76899E-01
 mylbfgs> Energy and RMS force=    -146.6994112        0.2189397158E-01 after    462 steps, step:  0.22030E-01
 mylbfgs> Energy and RMS force=    -146.6998869        0.1713398708E-01 after    463 steps, step:  0.65638E-01
 mylbfgs> Energy and RMS force=    -146.7004763        0.1732500214E-01 after    464 steps, step:  0.60184E-01
 mylbfgs> Energy and RMS force=    -146.7007887        0.1854872032E-01 after    465 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7012761        0.1763212406E-01 after    466 steps, step:  0.58544E-02
 mylbfgs> Energy and RMS force=    -146.7020691        0.2747017426E-01 after    467 steps, step:  0.95759E-01
 mylbfgs> Energy and RMS force=    -146.7026797        0.2036284574E-01 after    468 steps, step:  0.57372E-01
 mylbfgs> Energy and RMS force=    -146.7032400        0.2005845822E-01 after    469 steps, step:  0.64354E-01
 mylbfgs> Energy and RMS force=    -146.7040756        0.2118895380E-01 after    470 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7048863        0.2257597151E-01 after    471 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7057945        0.1957770739E-01 after    472 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7064253        0.2233949681E-01 after    473 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7075828        0.2129096073E-01 after    474 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7080727        0.2100166523E-01 after    475 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7094566        0.2523378036E-01 after    476 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7104227        0.2257379512E-01 after    477 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7122657        0.2696115948E-01 after    478 steps, step:  0.82846E-01
 mylbfgs> Energy and RMS force=    -146.7129686        0.3298240096E-01 after    479 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7141706        0.2703548286E-01 after    480 steps, step:  0.56075E-01
 mylbfgs> Energy and RMS force=    -146.7161001        0.2581948295E-01 after    481 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7175917        0.2849129155E-01 after    482 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7185469        0.2514584246E-01 after    483 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7199477        0.3552249183E-01 after    484 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7210206        0.2570610418E-01 after    485 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7225651        0.2491804278E-01 after    486 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7238351        0.2995075175E-01 after    487 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7249363        0.3823478426E-01 after    488 steps, step:  0.28745E-01
 mylbfgs> Energy and RMS force=    -146.7260119        0.3231387059E-01 after    489 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7276561        0.2725472468E-01 after    490 steps, step:  0.55718E-01
 mylbfgs> Energy and RMS force=    -146.7292508        0.3045206509E-01 after    491 steps, step:  0.97457E-01
 mylbfgs> Energy and RMS force=    -146.7306634        0.4598345321E-01 after    492 steps, step:  0.93525E-01
 mylbfgs> Energy and RMS force=    -146.7323407        0.3106839532E-01 after    493 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7346563        0.2453968456E-01 after    494 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7358919        0.2886642474E-01 after    495 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7378139        0.3751435059E-01 after    496 steps, step:  0.95771E-01
 mylbfgs> Energy and RMS force=    -146.7397563        0.4065350215E-01 after    497 steps, step:  0.97680E-01
 mylbfgs> Energy and RMS force=    -146.7422843        0.3260514359E-01 after    498 steps, step:  0.69110E-01
 mylbfgs> Energy and RMS force=    -146.7449477        0.4995877519E-01 after    499 steps, step:  0.70633E-01
 mylbfgs> Energy and RMS force=    -146.7470717        0.4085416664E-01 after    500 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7490257        0.3771129773E-01 after    501 steps, step:  0.14018E-01
 mylbfgs> Energy and RMS force=    -146.7509492        0.3622543859E-01 after    502 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7535897        0.3851504752E-01 after    503 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7561982        0.3172206165E-01 after    504 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7588191        0.3438659484E-01 after    505 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7612660        0.3452325331E-01 after    506 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7642739        0.3295473568E-01 after    507 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7667323        0.4572806540E-01 after    508 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7698651        0.3348541117E-01 after    509 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7725788        0.5372520557E-01 after    510 steps, step:  0.56672E-01
 mylbfgs> Energy and RMS force=    -146.7754034        0.3477319161E-01 after    511 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7772779        0.3903178733E-01 after    512 steps, step:  0.77689E-01
 mylbfgs> Energy and RMS force=    -146.7796238        0.3614671001E-01 after    513 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7815541        0.5658967346E-01 after    514 steps, step:  0.84667E-01
 mylbfgs> Energy and RMS force=    -146.7839779        0.2997615511E-01 after    515 steps, step:  0.52232E-01
 mylbfgs> Energy and RMS force=    -146.7860546        0.2552901808E-01 after    516 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7876448        0.3524758427E-01 after    517 steps, step:  0.74084E-01
 mylbfgs> Energy and RMS force=    -146.7898326        0.3102042314E-01 after    518 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.7917956        0.3148380107E-01 after    519 steps, step:  0.34649E-01
 mylbfgs> Energy and RMS force=    -146.7939872        0.3235118837E-01 after    520 steps, step:  0.29410E-01
 mylbfgs> Energy and RMS force=    -146.7961249        0.3778019940E-01 after    521 steps, step:  0.17212E-01
 mylbfgs> Energy and RMS force=    -146.7984798        0.3337667978E-01 after    522 steps, step:  0.46040E-01
 mylbfgs> Energy and RMS force=    -146.8008067        0.3586328522E-01 after    523 steps, step:  0.48133E-01
 mylbfgs> Energy and RMS force=    -146.8026746        0.3290846628E-01 after    524 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.8047022        0.2994256559E-01 after    525 steps, step:  0.63711E-01
 mylbfgs> Energy and RMS force=    -146.8069022        0.3660187361E-01 after    526 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.8097073        0.3429956792E-01 after    527 steps, step:  0.65669E-01
 mylbfgs> Energy and RMS force=    -146.8110435        0.4424591423E-01 after    528 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.8132251        0.3615253977E-01 after    529 steps, step:  0.67768E-01
 mylbfgs> Energy and RMS force=    -146.8151876        0.4743642012E-01 after    530 steps, step:  0.29589E-01
 mylbfgs> Energy and RMS force=    -146.8170599        0.2806153156E-01 after    531 steps, step:  0.25714E-01
 mylbfgs> Energy and RMS force=    -146.8190297        0.2937016250E-01 after    532 steps, step:  0.54265E-01
 mylbfgs> Energy and RMS force=    -146.8213497        0.4015623558E-01 after    533 steps, step:  0.85710E-01
 mylbfgs> Energy and RMS force=    -146.8230670        0.3917939414E-01 after    534 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -146.8247946        0.2662240090E-01 after    535 steps, step:  0.24691E-01
 mylbfgs> Energy and RMS force=    -146.8269085        0.2989023731E-01 after    536 steps, step:  0.26839E-01
 mylbfgs> Energy and RMS force=    -146.8286339        0.4275816001E-01 after    537 steps, step:  0.37245E-01
 mylbfgs> Energy and RMS force=    -146.8310211        0.3301716718E-01 after    538 steps, step:  0.36981E-01
 mylbfgs> Energy and RMS force=    -146.8335831        0.3793593897E-01 after    539 steps, step:  0.70284E-01
 mylbfgs> Energy and RMS force=    -146.8357941        0.3491367564E-01 after    540 steps, step:  0.37875E-01
 mylbfgs> Energy and RMS force=    -146.8379878        0.3400040191E-01 after    541 steps, step:  0.47423E-01
 mylbfgs> Energy and RMS force=    -146.8404913        0.4541834578E-01 after    542 steps, step:  0.47156E-01
 mylbfgs> Energy and RMS force=    -146.8428224        0.3351755091E-01 after    543 steps, step:  0.26889E-01
 mylbfgs> Energy and RMS force=    -146.8449125        0.3208611403E-01 after    544 steps, step:  0.23490E-01
 mylbfgs> Energy and RMS force=    -146.8472791        0.4145615796E-01 after    545 steps, step:  0.43608E-01
 mylbfgs> Energy and RMS force=    -146.8496180        0.4145159622E-01 after    546 steps, step:  0.61983E-01
 mylbfgs> Energy and RMS force=    -146.8516107        0.3010796599E-01 after    547 steps, step:  0.43660E-01
 mylbfgs> Energy and RMS force=    -146.8540722        0.3281481128E-01 after    548 steps, step:  0.58840E-01
 mylbfgs> Energy and RMS force=    -146.8556436        0.5179118973E-01 after    549 steps, step:  0.76337E-01
 mylbfgs> Energy and RMS force=    -146.8576705        0.3412769480E-01 after    550 steps, step:  0.27714E-01
 mylbfgs> Energy and RMS force=    -146.8597821        0.4121856551E-01 after    551 steps, step:  0.72233E-01
 mylbfgs> Energy and RMS force=    -146.8611196        0.3282156139E-01 after    552 steps, step:  0.98484E-01
 mylbfgs> Energy and RMS force=    -146.8627184        0.3983211671E-01 after    553 steps, step:  0.24749E-01
 mylbfgs> Energy and RMS force=    -146.8649334        0.3365400129E-01 after    554 steps, step:  0.47769E-01
 mylbfgs> Energy and RMS force=    -146.8675180        0.4739835469E-01 after    555 steps, step:  0.88781E-01
 mylbfgs> Energy and RMS force=    -146.8693091        0.4918482532E-01 after    556 steps, step:  0.61942E-01
 mylbfgs> Energy and RMS force=    -146.8709998        0.3223388552E-01 after    557 steps, step:  0.93887E-02
 mylbfgs> Energy and RMS force=    -146.8740982        0.2941614525E-01 after    558 steps, step:  0.46089E-01
 mylbfgs> Energy and RMS force=    -146.8758826        0.3564810669E-01 after    559 steps, step:  0.46018E-01
 mylbfgs> Energy and RMS force=    -146.8787770        0.4501865501E-01 after    560 steps, step:  0.98385E-01
 mylbfgs> Energy and RMS force=    -146.8807310        0.4208296176E-01 after    561 steps, step:  0.26385E-01
 mylbfgs> Energy and RMS force=    -146.8821540        0.3046173361E-01 after    562 steps, step:  0.17468E-01
 mylbfgs> Energy and RMS force=    -146.8840759        0.2693778832E-01 after    563 steps, step:  0.20601E-01
 mylbfgs> Energy and RMS force=    -146.8856452        0.4162643528E-01 after    564 steps, step:  0.46513E-01
 mylbfgs> Energy and RMS force=    -146.8874274        0.2807462172E-01 after    565 steps, step:  0.43270E-01
 mylbfgs> Energy and RMS force=    -146.8892797        0.2627491178E-01 after    566 steps, step:  0.41671E-01
 mylbfgs> Energy and RMS force=    -146.8905914        0.4603421462E-01 after    567 steps, step:  0.47605E-01
 mylbfgs> Energy and RMS force=    -146.8921177        0.2823931439E-01 after    568 steps, step:  0.16058E-01
 mylbfgs> Energy and RMS force=    -146.8938974        0.2575722491E-01 after    569 steps, step:  0.11975E-01
 mylbfgs> Energy and RMS force=    -146.8955034        0.3370168238E-01 after    570 steps, step:  0.19158E-01
 mylbfgs> Energy and RMS force=    -146.8976842        0.5001491692E-01 after    571 steps, step:  0.58671E-01
 mylbfgs> Energy and RMS force=    -146.8998508        0.3174865385E-01 after    572 steps, step:  0.30507E-01
 mylbfgs> Energy and RMS force=    -146.9015943        0.2791499435E-01 after    573 steps, step:  0.34358E-01
 mylbfgs> Energy and RMS force=    -146.9033898        0.3401059019E-01 after    574 steps, step:  0.37891E-01
 mylbfgs> Energy and RMS force=    -146.9052827        0.4800086308E-01 after    575 steps, step:  0.53999E-01
 mylbfgs> Energy and RMS force=    -146.9072356        0.2926314216E-01 after    576 steps, step:  0.31258E-01
 mylbfgs> Energy and RMS force=    -146.9089699        0.2599426035E-01 after    577 steps, step:  0.17025E-01
 mylbfgs> Energy and RMS force=    -146.9104249        0.3204156187E-01 after    578 steps, step:  0.31277E-01
 mylbfgs> Energy and RMS force=    -146.9125021        0.4132974465E-01 after    579 steps, step:  0.41285E-01
 mylbfgs> Energy and RMS force=    -146.9144237        0.3263121418E-01 after    580 steps, step:  0.34422E-01
 mylbfgs> Energy and RMS force=    -146.9161698        0.2876823248E-01 after    581 steps, step:  0.29385E-01
 mylbfgs> Energy and RMS force=    -146.9178055        0.3543013471E-01 after    582 steps, step:  0.27984E-01
 mylbfgs> Energy and RMS force=    -146.9196326        0.3656500754E-01 after    583 steps, step:  0.38437E-01
 mylbfgs> Energy and RMS force=    -146.9213215        0.2704450945E-01 after    584 steps, step:  0.24659E-01
 mylbfgs> Energy and RMS force=    -146.9229072        0.2672820791E-01 after    585 steps, step:  0.21361E-01
 mylbfgs> Energy and RMS force=    -146.9243656        0.3627698075E-01 after    586 steps, step:  0.34777E-01
 mylbfgs> Energy and RMS force=    -146.9260917        0.2667910309E-01 after    587 steps, step:  0.26280E-01
 mylbfgs> Energy and RMS force=    -146.9275926        0.2652887409E-01 after    588 steps, step:  0.32973E-01
 mylbfgs> Energy and RMS force=    -146.9287258        0.2870445260E-01 after    589 steps, step:  0.22873E-01
 mylbfgs> Energy and RMS force=    -146.9297993        0.2486263604E-01 after    590 steps, step:  0.20280E-01
 mylbfgs> Energy and RMS force=    -146.9313271        0.2395153604E-01 after    591 steps, step:  0.22239E-01
 mylbfgs> Energy and RMS force=    -146.9322956        0.3190457791E-01 after    592 steps, step:  0.37364E-01
 mylbfgs> Energy and RMS force=    -146.9332939        0.2242196242E-01 after    593 steps, step:  0.18543E-01
 mylbfgs> Energy and RMS force=    -146.9341970        0.1960895157E-01 after    594 steps, step:  0.20018E-01
 mylbfgs> Energy and RMS force=    -146.9349642        0.2065284056E-01 after    595 steps, step:  0.16045E-01
 mylbfgs> Energy and RMS force=    -146.9359426        0.2888528677E-01 after    596 steps, step:  0.40058E-01
 mylbfgs> Energy and RMS force=    -146.9369639        0.2299519928E-01 after    597 steps, step:  0.29817E-01
 mylbfgs> Energy and RMS force=    -146.9379379        0.2073633330E-01 after    598 steps, step:  0.10866E-01
 mylbfgs> Energy and RMS force=    -146.9391123        0.2615964574E-01 after    599 steps, step:  0.22926E-01
 mylbfgs> Energy and RMS force=    -146.9403450        0.3527429849E-01 after    600 steps, step:  0.39508E-01
 mylbfgs> Energy and RMS force=    -146.9415496        0.2291599370E-01 after    601 steps, step:  0.17872E-01
 mylbfgs> Energy and RMS force=    -146.9428152        0.2321837060E-01 after    602 steps, step:  0.28753E-01
 mylbfgs> Energy and RMS force=    -146.9439507        0.3063941407E-01 after    603 steps, step:  0.26344E-01
 mylbfgs> Energy and RMS force=    -146.9457560        0.2850812486E-01 after    604 steps, step:  0.45697E-01
 mylbfgs> Energy and RMS force=    -146.9474595        0.4245592549E-01 after    605 steps, step:  0.58908E-01
 mylbfgs> Energy and RMS force=    -146.9492538        0.2721800711E-01 after    606 steps, step:  0.31473E-01
 mylbfgs> Energy and RMS force=    -146.9508403        0.2736830706E-01 after    607 steps, step:  0.23271E-01
 mylbfgs> Energy and RMS force=    -146.9527186        0.3966854586E-01 after    608 steps, step:  0.50917E-01
 mylbfgs> Energy and RMS force=    -146.9546610        0.3839203113E-01 after    609 steps, step:  0.65318E-01
 mylbfgs> Energy and RMS force=    -146.9563891        0.2733667692E-01 after    610 steps, step:  0.38633E-01
 mylbfgs> Energy and RMS force=    -146.9582864        0.2838965769E-01 after    611 steps, step:  0.60817E-01
 mylbfgs> Energy and RMS force=    -146.9599386        0.4358433249E-01 after    612 steps, step:  0.50270E-01
 mylbfgs> Energy and RMS force=    -146.9619133        0.2924465965E-01 after    613 steps, step:  0.48686E-01
 mylbfgs> Energy and RMS force=    -146.9635483        0.2536558783E-01 after    614 steps, step:  0.43930E-01
 mylbfgs> Energy and RMS force=    -146.9649241        0.3220123418E-01 after    615 steps, step:  0.29260E-01
 mylbfgs> Energy and RMS force=    -146.9664751        0.2883353236E-01 after    616 steps, step:  0.39026E-01
 mylbfgs> Energy and RMS force=    -146.9682739        0.3387541108E-01 after    617 steps, step:  0.58199E-01
 mylbfgs> Energy and RMS force=    -146.9696872        0.2978159290E-01 after    618 steps, step:  0.36676E-01
 mylbfgs> Energy and RMS force=    -146.9708694        0.2553703284E-01 after    619 steps, step:  0.28432E-01
 mylbfgs> Energy and RMS force=    -146.9727302        0.3391437531E-01 after    620 steps, step:  0.57496E-01
 mylbfgs> Energy and RMS force=    -146.9737157        0.4246348820E-01 after    621 steps, step:  0.48922E-01
 mylbfgs> Energy and RMS force=    -146.9746840        0.2347956086E-01 after    622 steps, step:  0.51280E-02
 mylbfgs> Energy and RMS force=    -146.9757888        0.1953882636E-01 after    623 steps, step:  0.14903E-01
 mylbfgs> Energy and RMS force=    -146.9767569        0.2435919921E-01 after    624 steps, step:  0.28267E-01
 mylbfgs> Energy and RMS force=    -146.9779796        0.5448078394E-01 after    625 steps, step:  0.58417E-01
 mylbfgs> Energy and RMS force=    -146.9796785        0.2457338028E-01 after    626 steps, step:  0.39884E-01
 mylbfgs> Energy and RMS force=    -146.9805893        0.2022050092E-01 after    627 steps, step:  0.10574E-01
 mylbfgs> Energy and RMS force=    -146.9818670        0.2441915507E-01 after    628 steps, step:  0.22224E-01
 mylbfgs> Energy and RMS force=    -146.9828700        0.4588599949E-01 after    629 steps, step:  0.37926E-01
 mylbfgs> Energy and RMS force=    -146.9842295        0.2574620036E-01 after    630 steps, step:  0.25883E-01
 mylbfgs> Energy and RMS force=    -146.9854999        0.1954017521E-01 after    631 steps, step:  0.33291E-01
 mylbfgs> Energy and RMS force=    -146.9864451        0.2503511273E-01 after    632 steps, step:  0.32930E-01
 mylbfgs> Energy and RMS force=    -146.9873584        0.3752681319E-01 after    633 steps, step:  0.54785E-01
 mylbfgs> Energy and RMS force=    -146.9883660        0.2056664423E-01 after    634 steps, step:  0.15021E-01
 mylbfgs> Energy and RMS force=    -146.9892952        0.1984131455E-01 after    635 steps, step:  0.17028E-01
 mylbfgs> Energy and RMS force=    -146.9900954        0.2403726449E-01 after    636 steps, step:  0.20652E-01
 mylbfgs> Energy and RMS force=    -146.9909389        0.4407312012E-01 after    637 steps, step:  0.47334E-01
 mylbfgs> Energy and RMS force=    -146.9920584        0.1966714895E-01 after    638 steps, step:  0.17518E-01
 mylbfgs> Energy and RMS force=    -146.9927503        0.1825723565E-01 after    639 steps, step:  0.95788E-02
 mylbfgs> Energy and RMS force=    -146.9935409        0.2235168289E-01 after    640 steps, step:  0.23900E-01
 mylbfgs> Energy and RMS force=    -146.9941598        0.4750171134E-01 after    641 steps, step:  0.44017E-01
 mylbfgs> Energy and RMS force=    -146.9951742        0.1884561251E-01 after    642 steps, step:  0.17942E-01
 mylbfgs> Energy and RMS force=    -146.9956799        0.1427902425E-01 after    643 steps, step:  0.15906E-01
 mylbfgs> Energy and RMS force=    -146.9961750        0.1791928273E-01 after    644 steps, step:  0.18410E-01
 mylbfgs> Energy and RMS force=    -146.9969526        0.2519454307E-01 after    645 steps, step:  0.32390E-01
 mylbfgs> Energy and RMS force=    -146.9977004        0.2987335662E-01 after    646 steps, step:  0.52860E-01
 mylbfgs> Energy and RMS force=    -146.9984504        0.1587831584E-01 after    647 steps, step:  0.90294E-02
 mylbfgs> Energy and RMS force=    -146.9991246        0.1892488421E-01 after    648 steps, step:  0.88578E-02
 mylbfgs> Energy and RMS force=    -146.9997334        0.2192007032E-01 after    649 steps, step:  0.10509E-01
 mylbfgs> Energy and RMS force=    -147.0002652        0.4727935770E-01 after    650 steps, step:  0.40281E-01
 mylbfgs> Energy and RMS force=    -147.0013174        0.1716770734E-01 after    651 steps, step:  0.27892E-01
 mylbfgs> Energy and RMS force=    -147.0017637        0.1632968310E-01 after    652 steps, step:  0.93761E-02
 mylbfgs> Energy and RMS force=    -147.0024415        0.2131966136E-01 after    653 steps, step:  0.36619E-01
 mylbfgs> Energy and RMS force=    -147.0033254        0.3212705373E-01 after    654 steps, step:  0.41189E-01
 mylbfgs> Energy and RMS force=    -147.0041431        0.2064654446E-01 after    655 steps, step:  0.38543E-01
 mylbfgs> Energy and RMS force=    -147.0046318        0.1413870638E-01 after    656 steps, step:  0.18176E-01
 mylbfgs> Energy and RMS force=    -147.0051539        0.1783595634E-01 after    657 steps, step:  0.60231E-02
 mylbfgs> Energy and RMS force=    -147.0056647        0.2153910060E-01 after    658 steps, step:  0.10445E-01
 mylbfgs> Energy and RMS force=    -147.0063944        0.1691383872E-01 after    659 steps, step:  0.32092E-01
 mylbfgs> Energy and RMS force=    -147.0068866        0.2552565630E-01 after    660 steps, step:  0.22533E-01
 mylbfgs> Energy and RMS force=    -147.0074014        0.1614000704E-01 after    661 steps, step:  0.78138E-02
 mylbfgs> Energy and RMS force=    -147.0079062        0.1591922837E-01 after    662 steps, step:  0.21101E-01
 mylbfgs> Energy and RMS force=    -147.0084852        0.2139031909E-01 after    663 steps, step:  0.25375E-01
 mylbfgs> Energy and RMS force=    -147.0090061        0.2487116106E-01 after    664 steps, step:  0.29108E-01
 mylbfgs> Energy and RMS force=    -147.0094919        0.1520704703E-01 after    665 steps, step:  0.10715E-01
 mylbfgs> Energy and RMS force=    -147.0100586        0.1653304429E-01 after    666 steps, step:  0.93590E-02
 mylbfgs> Energy and RMS force=    -147.0105485        0.2075884137E-01 after    667 steps, step:  0.14723E-01
 mylbfgs> Energy and RMS force=    -147.0111623        0.2359961755E-01 after    668 steps, step:  0.30007E-01
 mylbfgs> Energy and RMS force=    -147.0116860        0.1429866093E-01 after    669 steps, step:  0.10009E-01
 mylbfgs> Energy and RMS force=    -147.0121458        0.1595316946E-01 after    670 steps, step:  0.16215E-01
 mylbfgs> Energy and RMS force=    -147.0126397        0.1971319653E-01 after    671 steps, step:  0.22259E-01
 mylbfgs> Energy and RMS force=    -147.0131266        0.3046470929E-01 after    672 steps, step:  0.48358E-01
 mylbfgs> Energy and RMS force=    -147.0136988        0.1439769589E-01 after    673 steps, step:  0.14362E-01
 mylbfgs> Energy and RMS force=    -147.0141129        0.1482316079E-01 after    674 steps, step:  0.91474E-02
 mylbfgs> Energy and RMS force=    -147.0145267        0.1728047753E-01 after    675 steps, step:  0.18718E-01
 mylbfgs> Energy and RMS force=    -147.0150146        0.3712302425E-01 after    676 steps, step:  0.36262E-01
 mylbfgs> Energy and RMS force=    -147.0157111        0.1551696372E-01 after    677 steps, step:  0.24113E-01
 mylbfgs> Energy and RMS force=    -147.0160832        0.1247450552E-01 after    678 steps, step:  0.12219E-01
 mylbfgs> Energy and RMS force=    -147.0165269        0.1601837655E-01 after    679 steps, step:  0.15562E-01
 mylbfgs> Energy and RMS force=    -147.0169929        0.2483954857E-01 after    680 steps, step:  0.30492E-01
 mylbfgs> Energy and RMS force=    -147.0175412        0.1541263000E-01 after    681 steps, step:  0.22373E-01
 mylbfgs> Energy and RMS force=    -147.0179674        0.1299620862E-01 after    682 steps, step:  0.12247E-01
 mylbfgs> Energy and RMS force=    -147.0183813        0.1801288859E-01 after    683 steps, step:  0.16832E-01
 mylbfgs> Energy and RMS force=    -147.0187970        0.1727008575E-01 after    684 steps, step:  0.11466E-01
 mylbfgs> Energy and RMS force=    -147.0194469        0.1585493896E-01 after    685 steps, step:  0.20782E-01
 mylbfgs> Energy and RMS force=    -147.0196395        0.3475319523E-01 after    686 steps, step:  0.36392E-01
 mylbfgs> Energy and RMS force=    -147.0201539        0.1362115687E-01 after    687 steps, step:  0.43986E-02
 mylbfgs> Energy and RMS force=    -147.0203928        0.1097062331E-01 after    688 steps, step:  0.27044E-02
 mylbfgs> Energy and RMS force=    -147.0207452        0.1363783628E-01 after    689 steps, step:  0.11182E-01
 mylbfgs> Energy and RMS force=    -147.0211113        0.2090005362E-01 after    690 steps, step:  0.14902E-01
 mylbfgs> Energy and RMS force=    -147.0215123        0.1372362729E-01 after    691 steps, step:  0.21023E-01
 mylbfgs> Energy and RMS force=    -147.0218227        0.1174235598E-01 after    692 steps, step:  0.14013E-01
 mylbfgs> Energy and RMS force=    -147.0222195        0.1799239611E-01 after    693 steps, step:  0.14904E-01
 mylbfgs> Energy and RMS force=    -147.0225409        0.1610323291E-01 after    694 steps, step:  0.67152E-02
 mylbfgs> Energy and RMS force=    -147.0229060        0.1448993343E-01 after    695 steps, step:  0.16031E-01
 mylbfgs> Energy and RMS force=    -147.0233600        0.1792044519E-01 after    696 steps, step:  0.14437E-01
 mylbfgs> Energy and RMS force=    -147.0236901        0.2074503160E-01 after    697 steps, step:  0.25120E-01
 mylbfgs> Energy and RMS force=    -147.0240027        0.1377842323E-01 after    698 steps, step:  0.10705E-01
 mylbfgs> Energy and RMS force=    -147.0244690        0.1364995164E-01 after    699 steps, step:  0.11622E-01
 mylbfgs> Energy and RMS force=    -147.0247566        0.1545965126E-01 after    700 steps, step:  0.17730E-01
 mylbfgs> Energy and RMS force=    -147.0252476        0.1676919375E-01 after    701 steps, step:  0.30100E-01
 mylbfgs> Energy and RMS force=    -147.0255788        0.1869680662E-01 after    702 steps, step:  0.15774E-01
 mylbfgs> Energy and RMS force=    -147.0258602        0.1252898135E-01 after    703 steps, step:  0.33573E-02
 mylbfgs> Energy and RMS force=    -147.0261825        0.1175716495E-01 after    704 steps, step:  0.73826E-02
 mylbfgs> Energy and RMS force=    -147.0264593        0.1424244259E-01 after    705 steps, step:  0.10652E-01
 mylbfgs> Energy and RMS force=    -147.0268444        0.1512170819E-01 after    706 steps, step:  0.20027E-01
 mylbfgs> Energy and RMS force=    -147.0271826        0.1492559208E-01 after    707 steps, step:  0.20907E-01
 mylbfgs> Energy and RMS force=    -147.0275391        0.1333730865E-01 after    708 steps, step:  0.99213E-02
 mylbfgs> Energy and RMS force=    -147.0279202        0.1670605907E-01 after    709 steps, step:  0.12714E-01
 mylbfgs> Energy and RMS force=    -147.0282030        0.1616837265E-01 after    710 steps, step:  0.24434E-01
 mylbfgs> Energy and RMS force=    -147.0284283        0.1056151099E-01 after    711 steps, step:  0.70971E-02
 mylbfgs> Energy and RMS force=    -147.0286963        0.1060911939E-01 after    712 steps, step:  0.70349E-02
 mylbfgs> Energy and RMS force=    -147.0288997        0.1370579202E-01 after    713 steps, step:  0.13679E-01
 mylbfgs> Energy and RMS force=    -147.0291856        0.1103704214E-01 after    714 steps, step:  0.19648E-01
 mylbfgs> Energy and RMS force=    -147.0294208        0.1366164891E-01 after    715 steps, step:  0.14344E-01
 mylbfgs> Energy and RMS force=    -147.0296479        0.1056649924E-01 after    716 steps, step:  0.15145E-01
 mylbfgs> Energy and RMS force=    -147.0298486        0.1014620498E-01 after    717 steps, step:  0.53405E-02
 mylbfgs> Energy and RMS force=    -147.0300978        0.1424594467E-01 after    718 steps, step:  0.84766E-02
 mylbfgs> Energy and RMS force=    -147.0303289        0.1250625764E-01 after    719 steps, step:  0.84841E-02
 mylbfgs> Energy and RMS force=    -147.0305411        0.1079197385E-01 after    720 steps, step:  0.92918E-02
 mylbfgs> Energy and RMS force=    -147.0308424        0.1220826990E-01 after    721 steps, step:  0.15350E-01
 mylbfgs> Energy and RMS force=    -147.0310478        0.1993052468E-01 after    722 steps, step:  0.17439E-01
 mylbfgs> Energy and RMS force=    -147.0312969        0.1169310191E-01 after    723 steps, step:  0.10646E-01
 mylbfgs> Energy and RMS force=    -147.0315775        0.1027616492E-01 after    724 steps, step:  0.11775E-01
 mylbfgs> Energy and RMS force=    -147.0317898        0.1181930775E-01 after    725 steps, step:  0.99485E-02
 mylbfgs> Energy and RMS force=    -147.0320056        0.2744892236E-01 after    726 steps, step:  0.28571E-01
 mylbfgs> Energy and RMS force=    -147.0323881        0.1079115659E-01 after    727 steps, step:  0.61297E-02
 mylbfgs> Energy and RMS force=    -147.0325641        0.9846099961E-02 after    728 steps, step:  0.42955E-02
 mylbfgs> Energy and RMS force=    -147.0328446        0.1271287406E-01 after    729 steps, step:  0.99879E-02
 mylbfgs> Energy and RMS force=    -147.0331292        0.2567688090E-01 after    730 steps, step:  0.19553E-01
 mylbfgs> Energy and RMS force=    -147.0335200        0.1384294542E-01 after    731 steps, step:  0.13614E-01
 mylbfgs> Energy and RMS force=    -147.0338654        0.1066792015E-01 after    732 steps, step:  0.15453E-01
 mylbfgs> Energy and RMS force=    -147.0341522        0.1262039058E-01 after    733 steps, step:  0.15341E-01
 mylbfgs> Energy and RMS force=    -147.0345150        0.2332409342E-01 after    734 steps, step:  0.27213E-01
 mylbfgs> Energy and RMS force=    -147.0349498        0.1350656078E-01 after    735 steps, step:  0.21823E-01
 mylbfgs> Energy and RMS force=    -147.0352669        0.1070370246E-01 after    736 steps, step:  0.99026E-02
 mylbfgs> Energy and RMS force=    -147.0355874        0.1690513753E-01 after    737 steps, step:  0.14843E-01
 mylbfgs> Energy and RMS force=    -147.0358498        0.1542855891E-01 after    738 steps, step:  0.17742E-01
 mylbfgs> Energy and RMS force=    -147.0360791        0.1182423342E-01 after    739 steps, step:  0.91174E-02
 mylbfgs> Energy and RMS force=    -147.0364579        0.1614583512E-01 after    740 steps, step:  0.27333E-01
 mylbfgs> Energy and RMS force=    -147.0366367        0.1728114390E-01 after    741 steps, step:  0.13348E-01
 mylbfgs> Energy and RMS force=    -147.0367902        0.1162278349E-01 after    742 steps, step:  0.25448E-02
 mylbfgs> Energy and RMS force=    -147.0371282        0.9560972939E-02 after    743 steps, step:  0.10692E-01
 mylbfgs> Energy and RMS force=    -147.0372878        0.1051233530E-01 after    744 steps, step:  0.73433E-02
 mylbfgs> Energy and RMS force=    -147.0373616        0.3388623372E-01 after    745 steps, step:  0.30719E-01
 mylbfgs> Energy and RMS force=    -147.0378439        0.9129188834E-02 after    746 steps, step:  0.61251E-02
 mylbfgs> Energy and RMS force=    -147.0379585        0.8280197137E-02 after    747 steps, step:  0.17472E-02
 mylbfgs> Energy and RMS force=    -147.0382336        0.1082054619E-01 after    748 steps, step:  0.92165E-02
 mylbfgs> Energy and RMS force=    -147.0384267        0.2740085432E-01 after    749 steps, step:  0.22069E-01
 mylbfgs> Energy and RMS force=    -147.0387872        0.1243224586E-01 after    750 steps, step:  0.85135E-02
 mylbfgs> Energy and RMS force=    -147.0390468        0.9360833421E-02 after    751 steps, step:  0.12808E-01
 mylbfgs> Energy and RMS force=    -147.0392805        0.1143175350E-01 after    752 steps, step:  0.15349E-01
 mylbfgs> Energy and RMS force=    -147.0396017        0.1933707618E-01 after    753 steps, step:  0.24026E-01
 mylbfgs> Energy and RMS force=    -147.0399541        0.1214191466E-01 after    754 steps, step:  0.27567E-01
 mylbfgs> Energy and RMS force=    -147.0401973        0.9502789844E-02 after    755 steps, step:  0.47946E-02
 mylbfgs> Energy and RMS force=    -147.0405167        0.1613797472E-01 after    756 steps, step:  0.96127E-02
 mylbfgs> Energy and RMS force=    -147.0407563        0.1623223744E-01 after    757 steps, step:  0.10947E-01
 mylbfgs> Energy and RMS force=    -147.0409815        0.1268386881E-01 after    758 steps, step:  0.85717E-02
 mylbfgs> Energy and RMS force=    -147.0414146        0.1489251322E-01 after    759 steps, step:  0.30097E-01
 mylbfgs> Energy and RMS force=    -147.0415749        0.1989466360E-01 after    760 steps, step:  0.17099E-01
 mylbfgs> Energy and RMS force=    -147.0417634        0.1223405671E-01 after    761 steps, step:  0.12586E-02
 mylbfgs> Energy and RMS force=    -147.0420939        0.9918784833E-02 after    762 steps, step:  0.10951E-01
 mylbfgs> Energy and RMS force=    -147.0422723        0.1110042928E-01 after    763 steps, step:  0.86987E-02
 mylbfgs> Energy and RMS force=    -147.0427662        0.1453434355E-01 after    764 steps, step:  0.29100E-01
 energy increase:    -147.042766182713     to     -147.042063724719     decreasing step to  0.46521726E-02
 mylbfgs> Energy and RMS force=    -147.0428717        0.1173824910E-01 after    765 steps, step:  0.46522E-02
 mylbfgs> Energy and RMS force=    -147.0432177        0.9264963462E-02 after    766 steps, step:  0.23464E-01
 mylbfgs> Energy and RMS force=    -147.0434955        0.1054794642E-01 after    767 steps, step:  0.16668E-01
 mylbfgs> Energy and RMS force=    -147.0438306        0.2301786019E-01 after    768 steps, step:  0.38099E-01
 mylbfgs> Energy and RMS force=    -147.0441580        0.1157074046E-01 after    769 steps, step:  0.33910E-02
 mylbfgs> Energy and RMS force=    -147.0442937        0.9314865713E-02 after    770 steps, step:  0.35962E-02
 mylbfgs> Energy and RMS force=    -147.0445304        0.1146029411E-01 after    771 steps, step:  0.42940E-02
 mylbfgs> Energy and RMS force=    -147.0447582        0.1770328618E-01 after    772 steps, step:  0.16325E-01
 mylbfgs> Energy and RMS force=    -147.0450135        0.1260959127E-01 after    773 steps, step:  0.15604E-01
 mylbfgs> Energy and RMS force=    -147.0453011        0.1092620767E-01 after    774 steps, step:  0.25100E-01
 mylbfgs> Energy and RMS force=    -147.0454686        0.1400777419E-01 after    775 steps, step:  0.15741E-01
 mylbfgs> Energy and RMS force=    -147.0456372        0.1122956119E-01 after    776 steps, step:  0.42120E-02
 mylbfgs> Energy and RMS force=    -147.0459374        0.1078082126E-01 after    777 steps, step:  0.96082E-02
 mylbfgs> Energy and RMS force=    -147.0460955        0.1597692402E-01 after    778 steps, step:  0.95962E-02
 mylbfgs> Energy and RMS force=    -147.0462687        0.1128648791E-01 after    779 steps, step:  0.61648E-02
 mylbfgs> Energy and RMS force=    -147.0465762        0.9964056728E-02 after    780 steps, step:  0.21965E-01
 mylbfgs> Energy and RMS force=    -147.0467295        0.1264960757E-01 after    781 steps, step:  0.11469E-01
 mylbfgs> Energy and RMS force=    -147.0469444        0.9974163327E-02 after    782 steps, step:  0.15501E-01
 mylbfgs> Energy and RMS force=    -147.0471847        0.1410005569E-01 after    783 steps, step:  0.16148E-01
 mylbfgs> Energy and RMS force=    -147.0474121        0.1267327844E-01 after    784 steps, step:  0.10743E-01
 mylbfgs> Energy and RMS force=    -147.0475966        0.9903441741E-02 after    785 steps, step:  0.51925E-02
 mylbfgs> Energy and RMS force=    -147.0478368        0.1049682978E-01 after    786 steps, step:  0.14304E-01
 mylbfgs> Energy and RMS force=    -147.0479982        0.1266822402E-01 after    787 steps, step:  0.11831E-01
 mylbfgs> Energy and RMS force=    -147.0481551        0.9481613062E-02 after    788 steps, step:  0.14442E-01
 mylbfgs> Energy and RMS force=    -147.0483472        0.9558997483E-02 after    789 steps, step:  0.19620E-01
 mylbfgs> Energy and RMS force=    -147.0484661        0.1161076058E-01 after    790 steps, step:  0.79653E-02
 mylbfgs> Energy and RMS force=    -147.0485972        0.9823118527E-02 after    791 steps, step:  0.63428E-02
 mylbfgs> Energy and RMS force=    -147.0488678        0.1092700347E-01 after    792 steps, step:  0.13349E-01
 mylbfgs> Energy and RMS force=    -147.0489621        0.1829499289E-01 after    793 steps, step:  0.16726E-01
 mylbfgs> Energy and RMS force=    -147.0491205        0.9536064156E-02 after    794 steps, step:  0.26969E-02
 mylbfgs> Energy and RMS force=    -147.0493024        0.7979364609E-02 after    795 steps, step:  0.99270E-02
 mylbfgs> Energy and RMS force=    -147.0494555        0.9606938930E-02 after    796 steps, step:  0.15158E-01
 mylbfgs> Energy and RMS force=    -147.0496960        0.1541151590E-01 after    797 steps, step:  0.19165E-01
 mylbfgs> Energy and RMS force=    -147.0499192        0.1298868778E-01 after    798 steps, step:  0.33275E-01
 mylbfgs> Energy and RMS force=    -147.0500867        0.7688691796E-02 after    799 steps, step:  0.27394E-02
 mylbfgs> Energy and RMS force=    -147.0502488        0.9243565125E-02 after    800 steps, step:  0.87641E-02
 mylbfgs> Energy and RMS force=    -147.0504198        0.1207033186E-01 after    801 steps, step:  0.10842E-01
 mylbfgs> Energy and RMS force=    -147.0506715        0.1248855773E-01 after    802 steps, step:  0.21057E-01
 mylbfgs> Energy and RMS force=    -147.0508517        0.1088378797E-01 after    803 steps, step:  0.11351E-01
 mylbfgs> Energy and RMS force=    -147.0510051        0.9663239855E-02 after    804 steps, step:  0.19469E-01
 mylbfgs> Energy and RMS force=    -147.0512111        0.1062670738E-01 after    805 steps, step:  0.16863E-01
 mylbfgs> Energy and RMS force=    -147.0513867        0.1686388163E-01 after    806 steps, step:  0.18179E-01
 mylbfgs> Energy and RMS force=    -147.0515790        0.8678561903E-02 after    807 steps, step:  0.96100E-02
 mylbfgs> Energy and RMS force=    -147.0517278        0.8050561775E-02 after    808 steps, step:  0.70380E-02
 mylbfgs> Energy and RMS force=    -147.0518583        0.9608900717E-02 after    809 steps, step:  0.84573E-02
 mylbfgs> Energy and RMS force=    -147.0520155        0.1657913817E-01 after    810 steps, step:  0.18392E-01
 mylbfgs> Energy and RMS force=    -147.0521878        0.7796090331E-02 after    811 steps, step:  0.76983E-02
 mylbfgs> Energy and RMS force=    -147.0522877        0.7379194405E-02 after    812 steps, step:  0.12900E-01
 mylbfgs> Energy and RMS force=    -147.0524159        0.8643954468E-02 after    813 steps, step:  0.95834E-02
 mylbfgs> Energy and RMS force=    -147.0525456        0.1608533845E-01 after    814 steps, step:  0.18935E-01
 mylbfgs> Energy and RMS force=    -147.0527085        0.7836508071E-02 after    815 steps, step:  0.54389E-02
 mylbfgs> Energy and RMS force=    -147.0528189        0.6678740570E-02 after    816 steps, step:  0.60152E-02
 mylbfgs> Energy and RMS force=    -147.0529395        0.8584923610E-02 after    817 steps, step:  0.57699E-02
 mylbfgs> Energy and RMS force=    -147.0530481        0.1645061458E-01 after    818 steps, step:  0.12018E-01
 mylbfgs> Energy and RMS force=    -147.0531994        0.7796688288E-02 after    819 steps, step:  0.76515E-02
 mylbfgs> Energy and RMS force=    -147.0533052        0.6450426076E-02 after    820 steps, step:  0.10732E-01
 mylbfgs> Energy and RMS force=    -147.0533999        0.7695663034E-02 after    821 steps, step:  0.93716E-02
 mylbfgs> Energy and RMS force=    -147.0535502        0.1153630643E-01 after    822 steps, step:  0.15992E-01
 mylbfgs> Energy and RMS force=    -147.0536838        0.1112664993E-01 after    823 steps, step:  0.15992E-01
 mylbfgs> Energy and RMS force=    -147.0537920        0.6020341999E-02 after    824 steps, step:  0.35496E-02
 mylbfgs> Energy and RMS force=    -147.0538854        0.6633898876E-02 after    825 steps, step:  0.44095E-02
 mylbfgs> Energy and RMS force=    -147.0539620        0.8241454296E-02 after    826 steps, step:  0.34618E-02
 mylbfgs> Energy and RMS force=    -147.0541127        0.8151245475E-02 after    827 steps, step:  0.11631E-01
 mylbfgs> Energy and RMS force=    -147.0542228        0.1177951736E-01 after    828 steps, step:  0.13714E-01
 mylbfgs> Energy and RMS force=    -147.0543414        0.7648230753E-02 after    829 steps, step:  0.95143E-02
 mylbfgs> Energy and RMS force=    -147.0544670        0.7256184938E-02 after    830 steps, step:  0.11154E-01
 mylbfgs> Energy and RMS force=    -147.0545761        0.9884875879E-02 after    831 steps, step:  0.10231E-01
 mylbfgs> Energy and RMS force=    -147.0547082        0.8057021586E-02 after    832 steps, step:  0.12430E-01
 mylbfgs> Energy and RMS force=    -147.0548185        0.7412065143E-02 after    833 steps, step:  0.65609E-02
 mylbfgs> Energy and RMS force=    -147.0549367        0.7848758212E-02 after    834 steps, step:  0.70101E-02
 mylbfgs> Energy and RMS force=    -147.0550442        0.8459093258E-02 after    835 steps, step:  0.70002E-02
 mylbfgs> Energy and RMS force=    -147.0551615        0.8025856189E-02 after    836 steps, step:  0.11558E-01
 mylbfgs> Energy and RMS force=    -147.0552564        0.7486005138E-02 after    837 steps, step:  0.80365E-02
 mylbfgs> Energy and RMS force=    -147.0553360        0.7177960305E-02 after    838 steps, step:  0.60305E-02
 mylbfgs> Energy and RMS force=    -147.0554505        0.8199502956E-02 after    839 steps, step:  0.90903E-02
 mylbfgs> Energy and RMS force=    -147.0555508        0.8978801648E-02 after    840 steps, step:  0.68530E-02
 mylbfgs> Energy and RMS force=    -147.0556413        0.7108582549E-02 after    841 steps, step:  0.44902E-02
 mylbfgs> Energy and RMS force=    -147.0557464        0.7649455111E-02 after    842 steps, step:  0.65501E-02
 mylbfgs> Energy and RMS force=    -147.0558299        0.8367464279E-02 after    843 steps, step:  0.49668E-02
 mylbfgs> Energy and RMS force=    -147.0559241        0.7005939894E-02 after    844 steps, step:  0.99269E-02
 mylbfgs> Energy and RMS force=    -147.0560439        0.9574211102E-02 after    845 steps, step:  0.15238E-01
 mylbfgs> Energy and RMS force=    -147.0561331        0.8864047635E-02 after    846 steps, step:  0.92429E-02
 mylbfgs> Energy and RMS force=    -147.0562081        0.6571000307E-02 after    847 steps, step:  0.38907E-02
 mylbfgs> Energy and RMS force=    -147.0563336        0.7538109116E-02 after    848 steps, step:  0.92924E-02
 mylbfgs> Energy and RMS force=    -147.0563985        0.1056034688E-01 after    849 steps, step:  0.65566E-02
 mylbfgs> Energy and RMS force=    -147.0564719        0.7692425237E-02 after    850 steps, step:  0.50481E-02
 mylbfgs> Energy and RMS force=    -147.0566147        0.6686548850E-02 after    851 steps, step:  0.15067E-01
 mylbfgs> Energy and RMS force=    -147.0566747        0.8961744963E-02 after    852 steps, step:  0.60146E-02
 mylbfgs> Energy and RMS force=    -147.0567576        0.8124006699E-02 after    853 steps, step:  0.68756E-02
 mylbfgs> Energy and RMS force=    -147.0568851        0.1976432158E-01 after    854 steps, step:  0.24695E-01
 mylbfgs> Energy and RMS force=    -147.0570677        0.7809923466E-02 after    855 steps, step:  0.46274E-02
 mylbfgs> Energy and RMS force=    -147.0571350        0.6678760165E-02 after    856 steps, step:  0.20864E-02
 mylbfgs> Energy and RMS force=    -147.0573160        0.9924650929E-02 after    857 steps, step:  0.11674E-01
 mylbfgs> Energy and RMS force=    -147.0573255        0.2093080124E-01 after    858 steps, step:  0.20663E-01
 mylbfgs> Energy and RMS force=    -147.0574908        0.6744105643E-02 after    859 steps, step:  0.28716E-02
 mylbfgs> Energy and RMS force=    -147.0575484        0.4955361842E-02 after    860 steps, step:  0.61549E-02
 mylbfgs> Energy and RMS force=    -147.0576421        0.6482270161E-02 after    861 steps, step:  0.12475E-01
 mylbfgs> Energy and RMS force=    -147.0577512        0.7205083486E-02 after    862 steps, step:  0.11838E-01
 mylbfgs> Energy and RMS force=    -147.0576516        0.2661810764E-01 after    863 steps, step:  0.23238E-01
 mylbfgs> Energy and RMS force=    -147.0579114        0.5442901803E-02 after    864 steps, step:  0.81811E-02
 mylbfgs> Energy and RMS force=    -147.0579469        0.4590058319E-02 after    865 steps, step:  0.29271E-02
 mylbfgs> Energy and RMS force=    -147.0580465        0.6442850080E-02 after    866 steps, step:  0.45233E-02
 mylbfgs> Energy and RMS force=    -147.0581403        0.1174739447E-01 after    867 steps, step:  0.73689E-02
 mylbfgs> Energy and RMS force=    -147.0582614        0.7369775176E-02 after    868 steps, step:  0.11959E-01
 mylbfgs> Energy and RMS force=    -147.0583663        0.5777574892E-02 after    869 steps, step:  0.14125E-01
 mylbfgs> Energy and RMS force=    -147.0584618        0.1067671371E-01 after    870 steps, step:  0.18157E-01
 mylbfgs> Energy and RMS force=    -147.0585501        0.7619016579E-02 after    871 steps, step:  0.11547E-01
 mylbfgs> Energy and RMS force=    -147.0586282        0.6377734570E-02 after    872 steps, step:  0.45293E-02
 mylbfgs> Energy and RMS force=    -147.0587434        0.7967326015E-02 after    873 steps, step:  0.11702E-01
 mylbfgs> Energy and RMS force=    -147.0587984        0.1209090926E-01 after    874 steps, step:  0.12043E-01
 mylbfgs> Energy and RMS force=    -147.0588732        0.6818634975E-02 after    875 steps, step:  0.16518E-02
 mylbfgs> Energy and RMS force=    -147.0589753        0.6027771713E-02 after    876 steps, step:  0.10810E-01
 mylbfgs> Energy and RMS force=    -147.0590502        0.7115100039E-02 after    877 steps, step:  0.93139E-02
 mylbfgs> Energy and RMS force=    -147.0591967        0.1078058263E-01 after    878 steps, step:  0.22238E-01
 mylbfgs> Energy and RMS force=    -147.0592911        0.1330125747E-01 after    879 steps, step:  0.25624E-01
 mylbfgs> Energy and RMS force=    -147.0594088        0.5809188984E-02 after    880 steps, step:  0.67019E-02
 mylbfgs> Energy and RMS force=    -147.0594845        0.6599149718E-02 after    881 steps, step:  0.49100E-02
 mylbfgs> Energy and RMS force=    -147.0595851        0.8581530687E-02 after    882 steps, step:  0.40714E-02
 mylbfgs> Energy and RMS force=    -147.0597245        0.1612417320E-01 after    883 steps, step:  0.26108E-01
 mylbfgs> Energy and RMS force=    -147.0598817        0.8350472972E-02 after    884 steps, step:  0.20586E-01
 mylbfgs> Energy and RMS force=    -147.0599713        0.6366233693E-02 after    885 steps, step:  0.72236E-02
 mylbfgs> Energy and RMS force=    -147.0600847        0.7732310579E-02 after    886 steps, step:  0.18081E-01
 mylbfgs> Energy and RMS force=    -147.0602162        0.1129427786E-01 after    887 steps, step:  0.18468E-01
 mylbfgs> Energy and RMS force=    -147.0603641        0.8609996260E-02 after    888 steps, step:  0.13536E-01
 mylbfgs> Energy and RMS force=    -147.0604876        0.7523276107E-02 after    889 steps, step:  0.10604E-01
 mylbfgs> Energy and RMS force=    -147.0606054        0.8835175055E-02 after    890 steps, step:  0.11610E-01
 mylbfgs> Energy and RMS force=    -147.0607223        0.9039792161E-02 after    891 steps, step:  0.48729E-02
 mylbfgs> Energy and RMS force=    -147.0609068        0.9429375082E-02 after    892 steps, step:  0.15320E-01
 mylbfgs> Energy and RMS force=    -147.0610349        0.1514319944E-01 after    893 steps, step:  0.33269E-01
 mylbfgs> Energy and RMS force=    -147.0611741        0.8625653610E-02 after    894 steps, step:  0.46660E-02
 mylbfgs> Energy and RMS force=    -147.0613066        0.7904021611E-02 after    895 steps, step:  0.83287E-02
 mylbfgs> Energy and RMS force=    -147.0614423        0.9223510123E-02 after    896 steps, step:  0.14063E-01
 mylbfgs> Energy and RMS force=    -147.0615378        0.1976056897E-01 after    897 steps, step:  0.21099E-01
 mylbfgs> Energy and RMS force=    -147.0617161        0.7953004088E-02 after    898 steps, step:  0.89963E-02
 mylbfgs> Energy and RMS force=    -147.0618086        0.6840792279E-02 after    899 steps, step:  0.38866E-02
 mylbfgs> Energy and RMS force=    -147.0619245        0.8103395178E-02 after    900 steps, step:  0.11197E-01
 mylbfgs> Energy and RMS force=    -147.0620963        0.1010998885E-01 after    901 steps, step:  0.17191E-01
 mylbfgs> Energy and RMS force=    -147.0621867        0.1865466088E-01 after    902 steps, step:  0.47830E-01
 mylbfgs> Energy and RMS force=    -147.0623873        0.6760136590E-02 after    903 steps, step:  0.79275E-02
 mylbfgs> Energy and RMS force=    -147.0624676        0.6723459239E-02 after    904 steps, step:  0.17112E-02
 mylbfgs> Energy and RMS force=    -147.0625894        0.8592558635E-02 after    905 steps, step:  0.83110E-02
 mylbfgs> Energy and RMS force=    -147.0626670        0.2030095257E-01 after    906 steps, step:  0.21745E-01
 mylbfgs> Energy and RMS force=    -147.0628500        0.7973530539E-02 after    907 steps, step:  0.88178E-02
 mylbfgs> Energy and RMS force=    -147.0629503        0.6342022589E-02 after    908 steps, step:  0.79940E-02
 mylbfgs> Energy and RMS force=    -147.0630534        0.7858329382E-02 after    909 steps, step:  0.13506E-01
 mylbfgs> Energy and RMS force=    -147.0632115        0.1070024880E-01 after    910 steps, step:  0.15970E-01
 mylbfgs> Energy and RMS force=    -147.0633089        0.1571858161E-01 after    911 steps, step:  0.31768E-01
 mylbfgs> Energy and RMS force=    -147.0634551        0.6229688608E-02 after    912 steps, step:  0.42681E-02
 mylbfgs> Energy and RMS force=    -147.0635283        0.6692846964E-02 after    913 steps, step:  0.73276E-02
 mylbfgs> Energy and RMS force=    -147.0636375        0.8893118562E-02 after    914 steps, step:  0.11108E-01
 mylbfgs> Energy and RMS force=    -147.0637724        0.1754449905E-01 after    915 steps, step:  0.16384E-01
 mylbfgs> Energy and RMS force=    -147.0639499        0.8253269655E-02 after    916 steps, step:  0.18891E-01
 mylbfgs> Energy and RMS force=    -147.0640552        0.6896082331E-02 after    917 steps, step:  0.23875E-01
 mylbfgs> Energy and RMS force=    -147.0641811        0.8938374332E-02 after    918 steps, step:  0.15460E-01
 mylbfgs> Energy and RMS force=    -147.0643148        0.1382642339E-01 after    919 steps, step:  0.29776E-01
 mylbfgs> Energy and RMS force=    -147.0644659        0.8603638716E-02 after    920 steps, step:  0.15894E-01
 mylbfgs> Energy and RMS force=    -147.0646014        0.6944640933E-02 after    921 steps, step:  0.43748E-02
 mylbfgs> Energy and RMS force=    -147.0647238        0.9278390042E-02 after    922 steps, step:  0.12299E-01
 mylbfgs> Energy and RMS force=    -147.0648668        0.1109240345E-01 after    923 steps, step:  0.27032E-01
 mylbfgs> Energy and RMS force=    -147.0650175        0.8503802451E-02 after    924 steps, step:  0.10077E-01
 mylbfgs> Energy and RMS force=    -147.0651816        0.8251216283E-02 after    925 steps, step:  0.30226E-01
 mylbfgs> Energy and RMS force=    -147.0653010        0.1077942549E-01 after    926 steps, step:  0.30503E-01
 mylbfgs> Energy and RMS force=    -147.0654196        0.8122193302E-02 after    927 steps, step:  0.41237E-02
 mylbfgs> Energy and RMS force=    -147.0655523        0.7330045805E-02 after    928 steps, step:  0.18697E-01
 mylbfgs> Energy and RMS force=    -147.0656534        0.1046735284E-01 after    929 steps, step:  0.17512E-01
 mylbfgs> Energy and RMS force=    -147.0657570        0.7970514244E-02 after    930 steps, step:  0.12069E-01
 mylbfgs> Energy and RMS force=    -147.0658940        0.7565607210E-02 after    931 steps, step:  0.20490E-01
 mylbfgs> Energy and RMS force=    -147.0659905        0.1126345541E-01 after    932 steps, step:  0.28484E-01
 mylbfgs> Energy and RMS force=    -147.0660954        0.7076029414E-02 after    933 steps, step:  0.59176E-02
 mylbfgs> Energy and RMS force=    -147.0661941        0.6936881146E-02 after    934 steps, step:  0.10251E-01
 mylbfgs> Energy and RMS force=    -147.0663141        0.8813727015E-02 after    935 steps, step:  0.87327E-02
 mylbfgs> Energy and RMS force=    -147.0664133        0.1359468951E-01 after    936 steps, step:  0.24638E-01
 mylbfgs> Energy and RMS force=    -147.0665324        0.7350470485E-02 after    937 steps, step:  0.58130E-02
 mylbfgs> Energy and RMS force=    -147.0666483        0.6813959034E-02 after    938 steps, step:  0.85380E-02
 mylbfgs> Energy and RMS force=    -147.0667306        0.7873773374E-02 after    939 steps, step:  0.12563E-01
 mylbfgs> Energy and RMS force=    -147.0668168        0.1693224991E-01 after    940 steps, step:  0.29098E-01
 mylbfgs> Energy and RMS force=    -147.0669613        0.6757386835E-02 after    941 steps, step:  0.97528E-02
 mylbfgs> Energy and RMS force=    -147.0670399        0.6148327425E-02 after    942 steps, step:  0.93615E-02
 mylbfgs> Energy and RMS force=    -147.0671301        0.7363471706E-02 after    943 steps, step:  0.10375E-01
 mylbfgs> Energy and RMS force=    -147.0672272        0.1244636160E-01 after    944 steps, step:  0.35338E-01
 mylbfgs> Energy and RMS force=    -147.0673548        0.6907925704E-02 after    945 steps, step:  0.79898E-02
 mylbfgs> Energy and RMS force=    -147.0674500        0.6202462999E-02 after    946 steps, step:  0.13840E-01
 mylbfgs> Energy and RMS force=    -147.0675712        0.9682595808E-02 after    947 steps, step:  0.11052E-01
 mylbfgs> Energy and RMS force=    -147.0676692        0.1119065205E-01 after    948 steps, step:  0.31300E-01
 mylbfgs> Energy and RMS force=    -147.0677759        0.7777734232E-02 after    949 steps, step:  0.85203E-02
 mylbfgs> Energy and RMS force=    -147.0679117        0.8174727559E-02 after    950 steps, step:  0.30172E-01
 mylbfgs> Energy and RMS force=    -147.0679863        0.8514210923E-02 after    951 steps, step:  0.40539E-02
 mylbfgs> Energy and RMS force=    -147.0681120        0.8387245905E-02 after    952 steps, step:  0.25004E-01
 mylbfgs> Energy and RMS force=    -147.0682237        0.1470134781E-01 after    953 steps, step:  0.28189E-01
 mylbfgs> Energy and RMS force=    -147.0683494        0.7295492076E-02 after    954 steps, step:  0.17417E-01
 mylbfgs> Energy and RMS force=    -147.0684205        0.6869159628E-02 after    955 steps, step:  0.52147E-02
 mylbfgs> Energy and RMS force=    -147.0685818        0.9584044855E-02 after    956 steps, step:  0.11407E-01
 mylbfgs> Energy and RMS force=    -147.0686461        0.1829041604E-01 after    957 steps, step:  0.38525E-01
 mylbfgs> Energy and RMS force=    -147.0687926        0.7940455603E-02 after    958 steps, step:  0.47220E-02
 mylbfgs> Energy and RMS force=    -147.0688835        0.6106850731E-02 after    959 steps, step:  0.12940E-01
 mylbfgs> Energy and RMS force=    -147.0689740        0.7215711677E-02 after    960 steps, step:  0.16634E-01
 mylbfgs> Energy and RMS force=    -147.0691083        0.1204268733E-01 after    961 steps, step:  0.48677E-01
 mylbfgs> Energy and RMS force=    -147.0692446        0.1026009099E-01 after    962 steps, step:  0.22332E-01
 mylbfgs> Energy and RMS force=    -147.0693673        0.6385658041E-02 after    963 steps, step:  0.13416E-01
 mylbfgs> Energy and RMS force=    -147.0695080        0.7811361595E-02 after    964 steps, step:  0.90360E-02
 mylbfgs> Energy and RMS force=    -147.0695983        0.1097405437E-01 after    965 steps, step:  0.14620E-01
 mylbfgs> Energy and RMS force=    -147.0697085        0.8071621993E-02 after    966 steps, step:  0.90969E-02
 mylbfgs> Energy and RMS force=    -147.0698518        0.1095480924E-01 after    967 steps, step:  0.38767E-01
 mylbfgs> Energy and RMS force=    -147.0699448        0.7839719022E-02 after    968 steps, step:  0.76141E-02
 mylbfgs> Energy and RMS force=    -147.0700353        0.7827537809E-02 after    969 steps, step:  0.25181E-01
 mylbfgs> Energy and RMS force=    -147.0702117        0.1211761953E-01 after    970 steps, step:  0.43226E-01
 mylbfgs> Energy and RMS force=    -147.0702953        0.1160385892E-01 after    971 steps, step:  0.15880E-01
 mylbfgs> Energy and RMS force=    -147.0703670        0.7248231034E-02 after    972 steps, step:  0.52620E-02
 mylbfgs> Energy and RMS force=    -147.0704923        0.6340666191E-02 after    973 steps, step:  0.10426E-01
 mylbfgs> Energy and RMS force=    -147.0706035        0.8360055892E-02 after    974 steps, step:  0.36790E-01
 mylbfgs> Energy and RMS force=    -147.0706819        0.2000514890E-01 after    975 steps, step:  0.48850E-01
 mylbfgs> Energy and RMS force=    -147.0708683        0.7477115441E-02 after    976 steps, step:  0.33656E-01
 mylbfgs> Energy and RMS force=    -147.0709485        0.5879447805E-02 after    977 steps, step:  0.49872E-02
 mylbfgs> Energy and RMS force=    -147.0710511        0.7839588688E-02 after    978 steps, step:  0.25007E-01
 mylbfgs> Energy and RMS force=    -147.0711768        0.9922688325E-02 after    979 steps, step:  0.14333E-01
 mylbfgs> Energy and RMS force=    -147.0712892        0.1347647084E-01 after    980 steps, step:  0.53776E-01
 mylbfgs> Energy and RMS force=    -147.0714140        0.6576734113E-02 after    981 steps, step:  0.17254E-01
 mylbfgs> Energy and RMS force=    -147.0714963        0.7537552891E-02 after    982 steps, step:  0.15199E-01
 mylbfgs> Energy and RMS force=    -147.0715944        0.1006297732E-01 after    983 steps, step:  0.44502E-01
 mylbfgs> Energy and RMS force=    -147.0717406        0.1176555168E-01 after    984 steps, step:  0.55897E-01
 mylbfgs> Energy and RMS force=    -147.0718800        0.7112908304E-02 after    985 steps, step:  0.13396E-01
 mylbfgs> Energy and RMS force=    -147.0719754        0.7733166823E-02 after    986 steps, step:  0.18213E-01
 mylbfgs> Energy and RMS force=    -147.0720946        0.9717798250E-02 after    987 steps, step:  0.28355E-01
 mylbfgs> Energy and RMS force=    -147.0722362        0.1190793692E-01 after    988 steps, step:  0.38147E-01
 mylbfgs> Energy and RMS force=    -147.0723603        0.7617194588E-02 after    989 steps, step:  0.20628E-01
 mylbfgs> Energy and RMS force=    -147.0724707        0.7870045979E-02 after    990 steps, step:  0.18736E-01
 mylbfgs> Energy and RMS force=    -147.0725783        0.9536525683E-02 after    991 steps, step:  0.16504E-01
 mylbfgs> Energy and RMS force=    -147.0727341        0.1349199283E-01 after    992 steps, step:  0.51479E-01
 mylbfgs> Energy and RMS force=    -147.0728937        0.8106914272E-02 after    993 steps, step:  0.30836E-01
 mylbfgs> Energy and RMS force=    -147.0730146        0.8318134534E-02 after    994 steps, step:  0.43580E-02
 mylbfgs> Energy and RMS force=    -147.0731210        0.1196103341E-01 after    995 steps, step:  0.86388E-01
 mylbfgs> Energy and RMS force=    -147.0732990        0.1225706029E-01 after    996 steps, step:  0.49604E-02
 mylbfgs> Energy and RMS force=    -147.0735057        0.7292762477E-02 after    997 steps, step:  0.17244E-01
 mylbfgs> Energy and RMS force=    -147.0736366        0.9067310930E-02 after    998 steps, step:  0.52683E-01
 mylbfgs> Energy and RMS force=    -147.0737716        0.1174286655E-01 after    999 steps, step:  0.56360E-01
 mylbfgs> Energy and RMS force=    -147.0739490        0.9065431591E-02 after   1000 steps, step:  0.31419E-01
 mylbfgs> Energy and RMS force=    -147.0741314        0.8990271030E-02 after   1001 steps, step:  0.33700E-01
 mylbfgs> Energy and RMS force=    -147.0742941        0.1420530827E-01 after   1002 steps, step:  0.56521E-01
 mylbfgs> Energy and RMS force=    -147.0744748        0.1044268159E-01 after   1003 steps, step:  0.31392E-01
 mylbfgs> Energy and RMS force=    -147.0747501        0.1085606084E-01 after   1004 steps, step:  0.66712E-01
 mylbfgs> Energy and RMS force=    -147.0750097        0.1590534905E-01 after   1005 steps, step:  0.60201E-01
 mylbfgs> Energy and RMS force=    -147.0752828        0.1597714928E-01 after   1006 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0753515        0.2789881310E-01 after   1007 steps, step:  0.37679E-01
 mylbfgs> Energy and RMS force=    -147.0759818        0.1904043288E-01 after   1008 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0763874        0.1667607797E-01 after   1009 steps, step:  0.61301E-02
 mylbfgs> Energy and RMS force=    -147.0767132        0.1408628154E-01 after   1010 steps, step:  0.38846E-01
 mylbfgs> Energy and RMS force=    -147.0772979        0.1648525724E-01 after   1011 steps, step:  0.84409E-01
 mylbfgs> Energy and RMS force=    -147.0776717        0.1952320401E-01 after   1012 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0782544        0.2300479965E-01 after   1013 steps, step:  0.51950E-01
 mylbfgs> Energy and RMS force=    -147.0787456        0.1809945205E-01 after   1014 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0794640        0.1978395334E-01 after   1015 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0802953        0.2698176830E-01 after   1016 steps, step:  0.46183E-01
 mylbfgs> Energy and RMS force=    -147.0811032        0.2416743024E-01 after   1017 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0819708        0.2758725980E-01 after   1018 steps, step:  0.34497E-01
 mylbfgs> Energy and RMS force=    -147.0827338        0.2544915248E-01 after   1019 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0835876        0.3033944253E-01 after   1020 steps, step:  0.19460E-01
 mylbfgs> Energy and RMS force=    -147.0844999        0.2606309580E-01 after   1021 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0856390        0.2814902124E-01 after   1022 steps, step:  0.59801E-01
 mylbfgs> Energy and RMS force=    -147.0867186        0.2654139075E-01 after   1023 steps, step:  0.91683E-01
 mylbfgs> Energy and RMS force=    -147.0877964        0.2467317496E-01 after   1024 steps, step:  0.48286E-01
 mylbfgs> Energy and RMS force=    -147.0888516        0.2802646529E-01 after   1025 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0905255        0.3036504045E-01 after   1026 steps, step:  0.77851E-01
 mylbfgs> Energy and RMS force=    -147.0915082        0.3015268231E-01 after   1027 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0932345        0.4222283028E-01 after   1028 steps, step:  0.36229E-01
 mylbfgs> Energy and RMS force=    -147.0949300        0.3310127779E-01 after   1029 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.0966582        0.3343189327E-01 after   1030 steps, step:  0.30682E-01
 mylbfgs> Energy and RMS force=    -147.0984261        0.3683563685E-01 after   1031 steps, step:  0.76529E-01
 mylbfgs> Energy and RMS force=    -147.1007822        0.3854992519E-01 after   1032 steps, step:  0.99321E-01
 mylbfgs> Energy and RMS force=    -147.1026597        0.4349147775E-01 after   1033 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1045925        0.4287937555E-01 after   1034 steps, step:  0.21643E-01
 mylbfgs> Energy and RMS force=    -147.1064666        0.3927793871E-01 after   1035 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1090474        0.4608802710E-01 after   1036 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1112427        0.3560940012E-01 after   1037 steps, step:  0.43346E-01
 mylbfgs> Energy and RMS force=    -147.1142411        0.3801115293E-01 after   1038 steps, step:  0.53374E-01
 mylbfgs> Energy and RMS force=    -147.1164105        0.4371745652E-01 after   1039 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1188417        0.4102562051E-01 after   1040 steps, step:  0.21513E-01
 mylbfgs> Energy and RMS force=    -147.1213334        0.3681298115E-01 after   1041 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1246059        0.4285628657E-01 after   1042 steps, step:  0.85846E-01
 mylbfgs> Energy and RMS force=    -147.1265751        0.5205136988E-01 after   1043 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1285995        0.3464689566E-01 after   1044 steps, step:  0.25267E-01
 mylbfgs> Energy and RMS force=    -147.1309777        0.4479381702E-01 after   1045 steps, step:  0.83299E-01
 mylbfgs> Energy and RMS force=    -147.1327608        0.3616826374E-01 after   1046 steps, step:  0.13990E-01
 mylbfgs> Energy and RMS force=    -147.1348088        0.2804844776E-01 after   1047 steps, step:  0.43361E-01
 mylbfgs> Energy and RMS force=    -147.1374383        0.3530482633E-01 after   1048 steps, step:  0.91631E-01
 mylbfgs> Energy and RMS force=    -147.1390522        0.4974893200E-01 after   1049 steps, step:  0.52611E-01
 mylbfgs> Energy and RMS force=    -147.1409417        0.3204317553E-01 after   1050 steps, step:  0.86353E-02
 mylbfgs> Energy and RMS force=    -147.1433933        0.3875839343E-01 after   1051 steps, step:  0.89823E-01
 mylbfgs> Energy and RMS force=    -147.1453378        0.4276616605E-01 after   1052 steps, step:  0.25323E-01
 mylbfgs> Energy and RMS force=    -147.1480842        0.3672721553E-01 after   1053 steps, step:  0.42461E-01
 mylbfgs> Energy and RMS force=    -147.1514191        0.3467423295E-01 after   1054 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.1538053        0.4412255885E-01 after   1055 steps, step:  0.32476E-01
 mylbfgs> Energy and RMS force=    -147.1569957        0.3686261822E-01 after   1056 steps, step:  0.40705E-01
 mylbfgs> Energy and RMS force=    -147.1598639        0.6873233572E-01 after   1057 steps, step:  0.87295E-01
 mylbfgs> Energy and RMS force=    -147.1628420        0.3382821796E-01 after   1058 steps, step:  0.18205E-01
 mylbfgs> Energy and RMS force=    -147.1644811        0.3076582582E-01 after   1059 steps, step:  0.89125E-02
 mylbfgs> Energy and RMS force=    -147.1669918        0.4046858452E-01 after   1060 steps, step:  0.76566E-01
 mylbfgs> Energy and RMS force=    -147.1673126        0.7297794268E-01 after   1061 steps, step:  0.30734E-01
 mylbfgs> Energy and RMS force=    -147.1703020        0.2875990905E-01 after   1062 steps, step:  0.32267E-01
 mylbfgs> Energy and RMS force=    -147.1714639        0.1981735024E-01 after   1063 steps, step:  0.11533E-01
 mylbfgs> Energy and RMS force=    -147.1727378        0.2533325619E-01 after   1064 steps, step:  0.41226E-01
 mylbfgs> Energy and RMS force=    -147.1737211        0.5584408784E-01 after   1065 steps, step:  0.27074E-01
 mylbfgs> Energy and RMS force=    -147.1756941        0.2812611096E-01 after   1066 steps, step:  0.29893E-01
 mylbfgs> Energy and RMS force=    -147.1770635        0.2281568177E-01 after   1067 steps, step:  0.30316E-01
 mylbfgs> Energy and RMS force=    -147.1782119        0.2902941605E-01 after   1068 steps, step:  0.14775E-01
 mylbfgs> Energy and RMS force=    -147.1795667        0.4764396132E-01 after   1069 steps, step:  0.45284E-01
 mylbfgs> Energy and RMS force=    -147.1810751        0.2284679927E-01 after   1070 steps, step:  0.11587E-01
 mylbfgs> Energy and RMS force=    -147.1820450        0.2108907442E-01 after   1071 steps, step:  0.71191E-02
 mylbfgs> Energy and RMS force=    -147.1831233        0.2721588183E-01 after   1072 steps, step:  0.21461E-01
 mylbfgs> Energy and RMS force=    -147.1842263        0.4411814106E-01 after   1073 steps, step:  0.26645E-01
 mylbfgs> Energy and RMS force=    -147.1855012        0.2299048423E-01 after   1074 steps, step:  0.16643E-01
 mylbfgs> Energy and RMS force=    -147.1865276        0.2099231509E-01 after   1075 steps, step:  0.23019E-01
 mylbfgs> Energy and RMS force=    -147.1875103        0.2786913356E-01 after   1076 steps, step:  0.11030E-01
 mylbfgs> Energy and RMS force=    -147.1887199        0.4028354348E-01 after   1077 steps, step:  0.38869E-01
 mylbfgs> Energy and RMS force=    -147.1900552        0.2428883991E-01 after   1078 steps, step:  0.12228E-01
 mylbfgs> Energy and RMS force=    -147.1910977        0.2154687186E-01 after   1079 steps, step:  0.13058E-01
 mylbfgs> Energy and RMS force=    -147.1922389        0.2745009982E-01 after   1080 steps, step:  0.18347E-01
 mylbfgs> Energy and RMS force=    -147.1931571        0.4535052526E-01 after   1081 steps, step:  0.28892E-01
 mylbfgs> Energy and RMS force=    -147.1943324        0.2062584719E-01 after   1082 steps, step:  0.53084E-02
 mylbfgs> Energy and RMS force=    -147.1950615        0.1924294563E-01 after   1083 steps, step:  0.16619E-01
 mylbfgs> Energy and RMS force=    -147.1958563        0.2403350540E-01 after   1084 steps, step:  0.97617E-02
 mylbfgs> Energy and RMS force=    -147.1968458        0.4065808154E-01 after   1085 steps, step:  0.39653E-01
 mylbfgs> Energy and RMS force=    -147.1981200        0.2301021033E-01 after   1086 steps, step:  0.14906E-01
 mylbfgs> Energy and RMS force=    -147.1990143        0.2016741638E-01 after   1087 steps, step:  0.11886E-01
 mylbfgs> Energy and RMS force=    -147.2000706        0.2492082618E-01 after   1088 steps, step:  0.17844E-01
 mylbfgs> Energy and RMS force=    -147.2009624        0.4762446331E-01 after   1089 steps, step:  0.33595E-01
 mylbfgs> Energy and RMS force=    -147.2021914        0.2318237880E-01 after   1090 steps, step:  0.83559E-02
 mylbfgs> Energy and RMS force=    -147.2031554        0.2077680139E-01 after   1091 steps, step:  0.16691E-01
 mylbfgs> Energy and RMS force=    -147.2040521        0.2529599551E-01 after   1092 steps, step:  0.13283E-01
 mylbfgs> Energy and RMS force=    -147.2053288        0.4610767460E-01 after   1093 steps, step:  0.45850E-01
 mylbfgs> Energy and RMS force=    -147.2069330        0.2687340983E-01 after   1094 steps, step:  0.26747E-01
 mylbfgs> Energy and RMS force=    -147.2079622        0.2073317102E-01 after   1095 steps, step:  0.10287E-01
 mylbfgs> Energy and RMS force=    -147.2093512        0.2902716449E-01 after   1096 steps, step:  0.29599E-01
 mylbfgs> Energy and RMS force=    -147.2103365        0.4000418323E-01 after   1097 steps, step:  0.29857E-01
 mylbfgs> Energy and RMS force=    -147.2114330        0.2601518593E-01 after   1098 steps, step:  0.14634E-01
 mylbfgs> Energy and RMS force=    -147.2130065        0.2212542264E-01 after   1099 steps, step:  0.44260E-01
 mylbfgs> Energy and RMS force=    -147.2138026        0.2730271999E-01 after   1100 steps, step:  0.15818E-01
 mylbfgs> Energy and RMS force=    -147.2151011        0.2209369965E-01 after   1101 steps, step:  0.31664E-01
 mylbfgs> Energy and RMS force=    -147.2159046        0.4709286779E-01 after   1102 steps, step:  0.41208E-01
 mylbfgs> Energy and RMS force=    -147.2170674        0.2119597045E-01 after   1103 steps, step:  0.49544E-02
 mylbfgs> Energy and RMS force=    -147.2178190        0.1919718272E-01 after   1104 steps, step:  0.54957E-02
 mylbfgs> Energy and RMS force=    -147.2187591        0.2265034811E-01 after   1105 steps, step:  0.24472E-01
 mylbfgs> Energy and RMS force=    -147.2194227        0.4912954826E-01 after   1106 steps, step:  0.32291E-01
 mylbfgs> Energy and RMS force=    -147.2205934        0.2172149000E-01 after   1107 steps, step:  0.26715E-01
 mylbfgs> Energy and RMS force=    -147.2214088        0.1766834811E-01 after   1108 steps, step:  0.21822E-01
 mylbfgs> Energy and RMS force=    -147.2222707        0.2347081547E-01 after   1109 steps, step:  0.25709E-01
 mylbfgs> Energy and RMS force=    -147.2234304        0.3664630927E-01 after   1110 steps, step:  0.39107E-01
 mylbfgs> Energy and RMS force=    -147.2247465        0.2696098165E-01 after   1111 steps, step:  0.50863E-01
 mylbfgs> Energy and RMS force=    -147.2257905        0.2122772850E-01 after   1112 steps, step:  0.18300E-01
 mylbfgs> Energy and RMS force=    -147.2271868        0.3473941819E-01 after   1113 steps, step:  0.27839E-01
 mylbfgs> Energy and RMS force=    -147.2282590        0.3136757643E-01 after   1114 steps, step:  0.20360E-01
 mylbfgs> Energy and RMS force=    -147.2298048        0.2728119363E-01 after   1115 steps, step:  0.42514E-01
 mylbfgs> Energy and RMS force=    -147.2313912        0.3740695896E-01 after   1116 steps, step:  0.65842E-01
 mylbfgs> Energy and RMS force=    -147.2326303        0.3210008834E-01 after   1117 steps, step:  0.61855E-01
 mylbfgs> Energy and RMS force=    -147.2340019        0.2877865418E-01 after   1118 steps, step:  0.17702E-01
 mylbfgs> Energy and RMS force=    -147.2363211        0.3555074978E-01 after   1119 steps, step:  0.58420E-01
 mylbfgs> Energy and RMS force=    -147.2376624        0.4431935558E-01 after   1120 steps, step:  0.40093E-01
 mylbfgs> Energy and RMS force=    -147.2390898        0.3271022876E-01 after   1121 steps, step:  0.25323E-01
 mylbfgs> Energy and RMS force=    -147.2416398        0.2994384699E-01 after   1122 steps, step:  0.72981E-01
 mylbfgs> Energy and RMS force=    -147.2429607        0.3565740956E-01 after   1123 steps, step:  0.51506E-01
 mylbfgs> Energy and RMS force=    -147.2449308        0.3334232234E-01 after   1124 steps, step:  0.53515E-01
 mylbfgs> Energy and RMS force=    -147.2471190        0.5532399809E-01 after   1125 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -147.2493942        0.3031400607E-01 after   1126 steps, step:  0.57166E-01
 mylbfgs> Energy and RMS force=    -147.2506871        0.2671619645E-01 after   1127 steps, step:  0.10436E-01
 mylbfgs> Energy and RMS force=    -147.2527589        0.3327954494E-01 after   1128 steps, step:  0.53937E-01
 mylbfgs> Energy and RMS force=    -147.2539301        0.5902347030E-01 after   1129 steps, step:  0.72612E-01
 mylbfgs> Energy and RMS force=    -147.2556349        0.3045119700E-01 after   1130 steps, step:  0.92000E-02
 mylbfgs> Energy and RMS force=    -147.2571624        0.2910086085E-01 after   1131 steps, step:  0.79018E-01
 mylbfgs> Energy and RMS force=    -147.2583029        0.3678148711E-01 after   1132 steps, step:  0.29691E-01
 mylbfgs> Energy and RMS force=    -147.2599607        0.3138688709E-01 after   1133 steps, step:  0.45011E-01
 mylbfgs> Energy and RMS force=    -147.2619493        0.2739314208E-01 after   1134 steps, step:  0.90454E-01
 mylbfgs> Energy and RMS force=    -147.2632573        0.3161412172E-01 after   1135 steps, step:  0.30713E-01
 mylbfgs> Energy and RMS force=    -147.2652962        0.2916654197E-01 after   1136 steps, step:  0.53217E-01
 mylbfgs> Energy and RMS force=    -147.2665538        0.4979328133E-01 after   1137 steps, step:  0.69663E-01
 mylbfgs> Energy and RMS force=    -147.2679785        0.2636994119E-01 after   1138 steps, step:  0.21844E-01
 mylbfgs> Energy and RMS force=    -147.2692468        0.2394973065E-01 after   1139 steps, step:  0.22859E-01
 mylbfgs> Energy and RMS force=    -147.2705407        0.2826954812E-01 after   1140 steps, step:  0.44178E-01
 mylbfgs> Energy and RMS force=    -147.2719239        0.6257653836E-01 after   1141 steps, step:  0.78903E-01
 mylbfgs> Energy and RMS force=    -147.2739296        0.2678273291E-01 after   1142 steps, step:  0.35051E-01
 mylbfgs> Energy and RMS force=    -147.2750568        0.2166184627E-01 after   1143 steps, step:  0.22408E-01
 mylbfgs> Energy and RMS force=    -147.2763943        0.2719914866E-01 after   1144 steps, step:  0.28481E-01
 mylbfgs> Energy and RMS force=    -147.2777723        0.4954211524E-01 after   1145 steps, step:  0.75491E-01
 mylbfgs> Energy and RMS force=    -147.2794890        0.2716120249E-01 after   1146 steps, step:  0.40155E-01
 mylbfgs> Energy and RMS force=    -147.2808746        0.2091819809E-01 after   1147 steps, step:  0.39205E-01
 mylbfgs> Energy and RMS force=    -147.2820314        0.2943473888E-01 after   1148 steps, step:  0.55892E-01
 mylbfgs> Energy and RMS force=    -147.2832911        0.3371110697E-01 after   1149 steps, step:  0.57720E-01
 mylbfgs> Energy and RMS force=    -147.2845910        0.2431679315E-01 after   1150 steps, step:  0.36955E-01
 mylbfgs> Energy and RMS force=    -147.2862475        0.2854682354E-01 after   1151 steps, step:  0.76668E-01
 mylbfgs> Energy and RMS force=    -147.2873225        0.3336724083E-01 after   1152 steps, step:  0.22164E-01
 mylbfgs> Energy and RMS force=    -147.2884002        0.2592549026E-01 after   1153 steps, step:  0.30967E-01
 mylbfgs> Energy and RMS force=    -147.2898201        0.3537607027E-01 after   1154 steps, step:  0.65724E-01
 mylbfgs> Energy and RMS force=    -147.2907078        0.2570320714E-01 after   1155 steps, step:  0.34957E-01
 mylbfgs> Energy and RMS force=    -147.2912841        0.2225297193E-01 after   1156 steps, step:  0.32017E-02
 mylbfgs> Energy and RMS force=    -147.2926298        0.2722826115E-01 after   1157 steps, step:  0.82368E-01
 mylbfgs> Energy and RMS force=    -147.2933687        0.3300079559E-01 after   1158 steps, step:  0.57630E-01
 mylbfgs> Energy and RMS force=    -147.2943680        0.2896008553E-01 after   1159 steps, step:  0.48805E-01
 mylbfgs> Energy and RMS force=    -147.2952841        0.1760701726E-01 after   1160 steps, step:  0.43074E-01
 mylbfgs> Energy and RMS force=    -147.2961236        0.1925308432E-01 after   1161 steps, step:  0.46490E-01
 mylbfgs> Energy and RMS force=    -147.2968759        0.3484413683E-01 after   1162 steps, step:  0.29944E-01
 mylbfgs> Energy and RMS force=    -147.2978424        0.2035198819E-01 after   1163 steps, step:  0.36846E-01
 mylbfgs> Energy and RMS force=    -147.2987921        0.1862875282E-01 after   1164 steps, step:  0.24723E-01
 mylbfgs> Energy and RMS force=    -147.2995331        0.2557875572E-01 after   1165 steps, step:  0.40609E-01
 mylbfgs> Energy and RMS force=    -147.3004263        0.2351701746E-01 after   1166 steps, step:  0.27138E-01
 mylbfgs> Energy and RMS force=    -147.3012217        0.1969620456E-01 after   1167 steps, step:  0.37867E-01
 mylbfgs> Energy and RMS force=    -147.3020352        0.2166837422E-01 after   1168 steps, step:  0.26820E-01
 mylbfgs> Energy and RMS force=    -147.3025964        0.1918524523E-01 after   1169 steps, step:  0.23792E-01
 mylbfgs> Energy and RMS force=    -147.3032657        0.1704549327E-01 after   1170 steps, step:  0.12244E-01
 mylbfgs> Energy and RMS force=    -147.3038680        0.2215758685E-01 after   1171 steps, step:  0.42193E-01
 mylbfgs> Energy and RMS force=    -147.3043797        0.1721034589E-01 after   1172 steps, step:  0.11550E-01
 mylbfgs> Energy and RMS force=    -147.3048508        0.1491041125E-01 after   1173 steps, step:  0.15337E-01
 mylbfgs> Energy and RMS force=    -147.3054637        0.1794436606E-01 after   1174 steps, step:  0.31181E-01
 mylbfgs> Energy and RMS force=    -147.3057968        0.3039168122E-01 after   1175 steps, step:  0.32415E-01
 mylbfgs> Energy and RMS force=    -147.3062780        0.1431084961E-01 after   1176 steps, step:  0.47993E-02
 mylbfgs> Energy and RMS force=    -147.3066558        0.1223466749E-01 after   1177 steps, step:  0.67500E-02
 mylbfgs> Energy and RMS force=    -147.3069924        0.1447914193E-01 after   1178 steps, step:  0.12548E-01
 mylbfgs> Energy and RMS force=    -147.3075952        0.2312964927E-01 after   1179 steps, step:  0.25812E-01
 mylbfgs> Energy and RMS force=    -147.3079784        0.2358481442E-01 after   1180 steps, step:  0.37576E-01
 mylbfgs> Energy and RMS force=    -147.3083583        0.1070324310E-01 after   1181 steps, step:  0.34032E-02
 mylbfgs> Energy and RMS force=    -147.3086208        0.1137354447E-01 after   1182 steps, step:  0.22953E-02
 mylbfgs> Energy and RMS force=    -147.3089220        0.1448148046E-01 after   1183 steps, step:  0.12746E-01
 mylbfgs> Energy and RMS force=    -147.3091467        0.3324368181E-01 after   1184 steps, step:  0.20197E-01
 mylbfgs> Energy and RMS force=    -147.3096642        0.1201865491E-01 after   1185 steps, step:  0.17067E-01
 mylbfgs> Energy and RMS force=    -147.3098576        0.9691290301E-02 after   1186 steps, step:  0.47099E-02
 mylbfgs> Energy and RMS force=    -147.3101293        0.1293898723E-01 after   1187 steps, step:  0.12154E-01
 mylbfgs> Energy and RMS force=    -147.3104853        0.2041203843E-01 after   1188 steps, step:  0.14507E-01
 mylbfgs> Energy and RMS force=    -147.3109127        0.1550104089E-01 after   1189 steps, step:  0.15350E-01
 mylbfgs> Energy and RMS force=    -147.3113179        0.1286771965E-01 after   1190 steps, step:  0.17905E-01
 mylbfgs> Energy and RMS force=    -147.3116870        0.1688938875E-01 after   1191 steps, step:  0.97531E-02
 mylbfgs> Energy and RMS force=    -147.3120033        0.1461032208E-01 after   1192 steps, step:  0.72328E-02
 mylbfgs> Energy and RMS force=    -147.3124779        0.1427303131E-01 after   1193 steps, step:  0.19485E-01
 mylbfgs> Energy and RMS force=    -147.3128287        0.2165402352E-01 after   1194 steps, step:  0.14677E-01
 mylbfgs> Energy and RMS force=    -147.3131825        0.1329194479E-01 after   1195 steps, step:  0.11672E-01
 mylbfgs> Energy and RMS force=    -147.3135261        0.1258070144E-01 after   1196 steps, step:  0.18836E-01
 mylbfgs> Energy and RMS force=    -147.3138417        0.1452386879E-01 after   1197 steps, step:  0.88599E-02
 mylbfgs> Energy and RMS force=    -147.3141597        0.2238112989E-01 after   1198 steps, step:  0.27213E-01
 mylbfgs> Energy and RMS force=    -147.3144983        0.1219654361E-01 after   1199 steps, step:  0.72261E-02
 mylbfgs> Energy and RMS force=    -147.3147641        0.1193759774E-01 after   1200 steps, step:  0.12303E-01
 mylbfgs> Energy and RMS force=    -147.3150577        0.1504986500E-01 after   1201 steps, step:  0.26676E-01
 mylbfgs> Energy and RMS force=    -147.3153803        0.2439441868E-01 after   1202 steps, step:  0.16055E-01
 mylbfgs> Energy and RMS force=    -147.3157856        0.1286256146E-01 after   1203 steps, step:  0.18396E-01
 mylbfgs> Energy and RMS force=    -147.3160440        0.1105443851E-01 after   1204 steps, step:  0.19715E-01
 mylbfgs> Energy and RMS force=    -147.3163137        0.1262749347E-01 after   1205 steps, step:  0.81659E-02
 mylbfgs> Energy and RMS force=    -147.3165434        0.2653228131E-01 after   1206 steps, step:  0.26470E-01
 mylbfgs> Energy and RMS force=    -147.3169130        0.1118684487E-01 after   1207 steps, step:  0.53873E-02
 mylbfgs> Energy and RMS force=    -147.3171163        0.1000420051E-01 after   1208 steps, step:  0.29952E-02
 mylbfgs> Energy and RMS force=    -147.3173530        0.1160904419E-01 after   1209 steps, step:  0.10431E-01
 mylbfgs> Energy and RMS force=    -147.3176426        0.2113467022E-01 after   1210 steps, step:  0.21080E-01
 mylbfgs> Energy and RMS force=    -147.3179781        0.1116759187E-01 after   1211 steps, step:  0.23773E-01
 mylbfgs> Energy and RMS force=    -147.3182053        0.9185573208E-02 after   1212 steps, step:  0.10558E-01
 mylbfgs> Energy and RMS force=    -147.3184664        0.1417830827E-01 after   1213 steps, step:  0.18836E-01
 mylbfgs> Energy and RMS force=    -147.3186853        0.1666937985E-01 after   1214 steps, step:  0.12263E-01
 mylbfgs> Energy and RMS force=    -147.3189058        0.1124851575E-01 after   1215 steps, step:  0.37965E-02
 mylbfgs> Energy and RMS force=    -147.3192554        0.1094086471E-01 after   1216 steps, step:  0.13851E-01
 mylbfgs> Energy and RMS force=    -147.3194285        0.1395359790E-01 after   1217 steps, step:  0.66222E-02
 mylbfgs> Energy and RMS force=    -147.3196934        0.1229698221E-01 after   1218 steps, step:  0.13455E-01
 mylbfgs> Energy and RMS force=    -147.3199459        0.3013594512E-01 after   1219 steps, step:  0.26594E-01
 mylbfgs> Energy and RMS force=    -147.3203840        0.9700615691E-02 after   1220 steps, step:  0.14393E-01
 mylbfgs> Energy and RMS force=    -147.3205237        0.8208237402E-02 after   1221 steps, step:  0.19445E-02
 mylbfgs> Energy and RMS force=    -147.3208098        0.1184930508E-01 after   1222 steps, step:  0.11411E-01
 mylbfgs> Energy and RMS force=    -147.3208357        0.3001483473E-01 after   1223 steps, step:  0.28841E-01
 mylbfgs> Energy and RMS force=    -147.3211789        0.1003816629E-01 after   1224 steps, step:  0.89421E-02
 mylbfgs> Energy and RMS force=    -147.3213159        0.7112750222E-02 after   1225 steps, step:  0.80195E-02
 mylbfgs> Energy and RMS force=    -147.3214927        0.9037836913E-02 after   1226 steps, step:  0.10511E-01
 mylbfgs> Energy and RMS force=    -147.3217157        0.1147942707E-01 after   1227 steps, step:  0.21107E-01
 mylbfgs> Energy and RMS force=    -147.3217717        0.2535094356E-01 after   1228 steps, step:  0.24892E-01
 mylbfgs> Energy and RMS force=    -147.3220828        0.7747863744E-02 after   1229 steps, step:  0.72988E-02
 mylbfgs> Energy and RMS force=    -147.3221752        0.7189554459E-02 after   1230 steps, step:  0.67181E-02
 mylbfgs> Energy and RMS force=    -147.3223630        0.1121947187E-01 after   1231 steps, step:  0.40331E-02
 mylbfgs> Energy and RMS force=    -147.3225180        0.1972002180E-01 after   1232 steps, step:  0.17487E-01
 mylbfgs> Energy and RMS force=    -147.3227162        0.8239341549E-02 after   1233 steps, step:  0.11409E-01
 mylbfgs> Energy and RMS force=    -147.3228337        0.7665698292E-02 after   1234 steps, step:  0.67238E-02
 mylbfgs> Energy and RMS force=    -147.3229674        0.9288945168E-02 after   1235 steps, step:  0.99281E-02
 mylbfgs> Energy and RMS force=    -147.3231766        0.1801082747E-01 after   1236 steps, step:  0.13905E-01
 mylbfgs> Energy and RMS force=    -147.3234054        0.1024839581E-01 after   1237 steps, step:  0.12410E-01
 mylbfgs> Energy and RMS force=    -147.3235526        0.7883851047E-02 after   1238 steps, step:  0.56697E-02
 mylbfgs> Energy and RMS force=    -147.3237684        0.1128181709E-01 after   1239 steps, step:  0.66871E-02
 mylbfgs> Energy and RMS force=    -147.3239015        0.1680441845E-01 after   1240 steps, step:  0.10879E-01
 mylbfgs> Energy and RMS force=    -147.3240600        0.9979188894E-02 after   1241 steps, step:  0.70113E-02
 mylbfgs> Energy and RMS force=    -147.3242823        0.8291901470E-02 after   1242 steps, step:  0.14597E-01
 mylbfgs> Energy and RMS force=    -147.3244005        0.9318383872E-02 after   1243 steps, step:  0.93216E-02
 mylbfgs> Energy and RMS force=    -147.3244941        0.2678914543E-01 after   1244 steps, step:  0.26869E-01
 mylbfgs> Energy and RMS force=    -147.3247959        0.8142166960E-02 after   1245 steps, step:  0.21515E-02
 mylbfgs> Energy and RMS force=    -147.3248808        0.7210434771E-02 after   1246 steps, step:  0.29411E-02
 mylbfgs> Energy and RMS force=    -147.3250615        0.9542783062E-02 after   1247 steps, step:  0.42573E-02
 mylbfgs> Energy and RMS force=    -147.3251869        0.2296598687E-01 after   1248 steps, step:  0.20879E-01
 mylbfgs> Energy and RMS force=    -147.3254181        0.1040813538E-01 after   1249 steps, step:  0.74395E-02
 mylbfgs> Energy and RMS force=    -147.3255835        0.7909960588E-02 after   1250 steps, step:  0.13553E-01
 mylbfgs> Energy and RMS force=    -147.3257260        0.9442413659E-02 after   1251 steps, step:  0.15461E-01
 mylbfgs> Energy and RMS force=    -147.3259569        0.1273322824E-01 after   1252 steps, step:  0.16856E-01
 mylbfgs> Energy and RMS force=    -147.3260795        0.1927206615E-01 after   1253 steps, step:  0.28844E-01
 mylbfgs> Energy and RMS force=    -147.3262878        0.7315628536E-02 after   1254 steps, step:  0.93613E-02
 mylbfgs> Energy and RMS force=    -147.3263901        0.7818465706E-02 after   1255 steps, step:  0.80849E-02
 mylbfgs> Energy and RMS force=    -147.3265331        0.9544731346E-02 after   1256 steps, step:  0.31741E-02
 mylbfgs> Energy and RMS force=    -147.3266957        0.1976739416E-01 after   1257 steps, step:  0.12500E-01
 mylbfgs> Energy and RMS force=    -147.3269102        0.8434735836E-02 after   1258 steps, step:  0.16976E-01
 mylbfgs> Energy and RMS force=    -147.3270261        0.6777422558E-02 after   1259 steps, step:  0.13573E-01
 mylbfgs> Energy and RMS force=    -147.3271795        0.9408100421E-02 after   1260 steps, step:  0.16918E-01
 mylbfgs> Energy and RMS force=    -147.3272924        0.1654874627E-01 after   1261 steps, step:  0.16169E-01
 mylbfgs> Energy and RMS force=    -147.3274450        0.8913353155E-02 after   1262 steps, step:  0.42794E-02
 mylbfgs> Energy and RMS force=    -147.3275806        0.6466928190E-02 after   1263 steps, step:  0.82352E-02
 mylbfgs> Energy and RMS force=    -147.3276656        0.7676257688E-02 after   1264 steps, step:  0.47895E-02
 mylbfgs> Energy and RMS force=    -147.3277703        0.1428270963E-01 after   1265 steps, step:  0.87638E-02
 mylbfgs> Energy and RMS force=    -147.3278953        0.7231901583E-02 after   1266 steps, step:  0.75094E-02
 mylbfgs> Energy and RMS force=    -147.3279717        0.5995650208E-02 after   1267 steps, step:  0.78160E-02
 mylbfgs> Energy and RMS force=    -147.3280685        0.7199884122E-02 after   1268 steps, step:  0.10371E-01
 mylbfgs> Energy and RMS force=    -147.3281551        0.1284512942E-01 after   1269 steps, step:  0.10300E-01
 mylbfgs> Energy and RMS force=    -147.3282726        0.8091121742E-02 after   1270 steps, step:  0.49413E-02
 mylbfgs> Energy and RMS force=    -147.3284144        0.6840763316E-02 after   1271 steps, step:  0.62793E-02
 mylbfgs> Energy and RMS force=    -147.3285322        0.8593952992E-02 after   1272 steps, step:  0.70627E-02
 mylbfgs> Energy and RMS force=    -147.3286376        0.1456050970E-01 after   1273 steps, step:  0.12180E-01
 mylbfgs> Energy and RMS force=    -147.3287709        0.7267901241E-02 after   1274 steps, step:  0.45750E-02
 mylbfgs> Energy and RMS force=    -147.3288708        0.6670558915E-02 after   1275 steps, step:  0.62411E-02
 mylbfgs> Energy and RMS force=    -147.3289715        0.8323751365E-02 after   1276 steps, step:  0.80486E-02
 mylbfgs> Energy and RMS force=    -147.3290869        0.1497140986E-01 after   1277 steps, step:  0.12614E-01
 mylbfgs> Energy and RMS force=    -147.3292252        0.7563016989E-02 after   1278 steps, step:  0.67941E-02
 mylbfgs> Energy and RMS force=    -147.3293158        0.6083172956E-02 after   1279 steps, step:  0.31873E-02
 mylbfgs> Energy and RMS force=    -147.3294153        0.7520047409E-02 after   1280 steps, step:  0.43219E-02
 mylbfgs> Energy and RMS force=    -147.3295209        0.1219062309E-01 after   1281 steps, step:  0.90211E-02
 mylbfgs> Energy and RMS force=    -147.3296484        0.8028762370E-02 after   1282 steps, step:  0.10021E-01
 mylbfgs> Energy and RMS force=    -147.3297550        0.6012602431E-02 after   1283 steps, step:  0.75239E-02
 mylbfgs> Energy and RMS force=    -147.3298494        0.9091129161E-02 after   1284 steps, step:  0.10741E-01
 mylbfgs> Energy and RMS force=    -147.3299335        0.7862736967E-02 after   1285 steps, step:  0.53543E-02
 mylbfgs> Energy and RMS force=    -147.3300255        0.7084525532E-02 after   1286 steps, step:  0.40676E-02
 mylbfgs> Energy and RMS force=    -147.3301574        0.1126804389E-01 after   1287 steps, step:  0.10228E-01
 mylbfgs> Energy and RMS force=    -147.3302619        0.9819603338E-02 after   1288 steps, step:  0.84544E-02
 mylbfgs> Energy and RMS force=    -147.3303456        0.7484848710E-02 after   1289 steps, step:  0.21863E-02
 mylbfgs> Energy and RMS force=    -147.3305333        0.8442017640E-02 after   1290 steps, step:  0.13643E-01
 mylbfgs> Energy and RMS force=    -147.3306203        0.1348461900E-01 after   1291 steps, step:  0.95133E-02
 mylbfgs> Energy and RMS force=    -147.3307271        0.9385567220E-02 after   1292 steps, step:  0.48416E-02
 mylbfgs> Energy and RMS force=    -147.3309246        0.7192567689E-02 after   1293 steps, step:  0.16957E-01
 mylbfgs> Energy and RMS force=    -147.3310120        0.7966627925E-02 after   1294 steps, step:  0.63577E-02
 mylbfgs> Energy and RMS force=    -147.3311555        0.8332725114E-02 after   1295 steps, step:  0.12461E-01
 mylbfgs> Energy and RMS force=    -147.3312669        0.1019922979E-01 after   1296 steps, step:  0.98943E-02
 mylbfgs> Energy and RMS force=    -147.3313796        0.8017727141E-02 after   1297 steps, step:  0.38813E-02
 mylbfgs> Energy and RMS force=    -147.3315268        0.8216991090E-02 after   1298 steps, step:  0.82670E-02
 mylbfgs> Energy and RMS force=    -147.3316409        0.1098204961E-01 after   1299 steps, step:  0.11827E-01
 mylbfgs> Energy and RMS force=    -147.3317688        0.8520343818E-02 after   1300 steps, step:  0.95255E-02
 mylbfgs> Energy and RMS force=    -147.3319373        0.9227946984E-02 after   1301 steps, step:  0.15578E-01
 mylbfgs> Energy and RMS force=    -147.3320281        0.1185846724E-01 after   1302 steps, step:  0.89219E-02
 mylbfgs> Energy and RMS force=    -147.3321214        0.7892798879E-02 after   1303 steps, step:  0.38110E-02
 mylbfgs> Energy and RMS force=    -147.3322795        0.7343845756E-02 after   1304 steps, step:  0.64042E-02
 mylbfgs> Energy and RMS force=    -147.3323779        0.8511937843E-02 after   1305 steps, step:  0.85309E-02
 mylbfgs> Energy and RMS force=    -147.3325480        0.1212146352E-01 after   1306 steps, step:  0.25743E-01
 mylbfgs> Energy and RMS force=    -147.3326871        0.9918499518E-02 after   1307 steps, step:  0.94497E-02
 mylbfgs> Energy and RMS force=    -147.3327855        0.7614918506E-02 after   1308 steps, step:  0.24777E-02
 mylbfgs> Energy and RMS force=    -147.3329198        0.7576465511E-02 after   1309 steps, step:  0.60889E-02
 mylbfgs> Energy and RMS force=    -147.3330272        0.1086749284E-01 after   1310 steps, step:  0.10360E-01
 mylbfgs> Energy and RMS force=    -147.3331419        0.7748339908E-02 after   1311 steps, step:  0.91607E-02
 mylbfgs> Energy and RMS force=    -147.3332621        0.7541179808E-02 after   1312 steps, step:  0.14549E-01
 mylbfgs> Energy and RMS force=    -147.3333372        0.9017118925E-02 after   1313 steps, step:  0.93647E-02
 mylbfgs> Energy and RMS force=    -147.3334185        0.7037455306E-02 after   1314 steps, step:  0.43512E-02
 mylbfgs> Energy and RMS force=    -147.3335692        0.8131288361E-02 after   1315 steps, step:  0.11919E-01
 mylbfgs> Energy and RMS force=    -147.3336464        0.1139909379E-01 after   1316 steps, step:  0.78857E-02
 mylbfgs> Energy and RMS force=    -147.3337304        0.7764262421E-02 after   1317 steps, step:  0.25832E-02
 mylbfgs> Energy and RMS force=    -147.3338910        0.7064268641E-02 after   1318 steps, step:  0.10787E-01
 mylbfgs> Energy and RMS force=    -147.3339777        0.8590554944E-02 after   1319 steps, step:  0.82157E-02
 mylbfgs> Energy and RMS force=    -147.3341162        0.7779450741E-02 after   1320 steps, step:  0.18599E-01
 mylbfgs> Energy and RMS force=    -147.3342206        0.8740617617E-02 after   1321 steps, step:  0.10424E-01
 mylbfgs> Energy and RMS force=    -147.3343202        0.6969406604E-02 after   1322 steps, step:  0.65563E-02
 mylbfgs> Energy and RMS force=    -147.3344150        0.7190137525E-02 after   1323 steps, step:  0.61747E-02
 mylbfgs> Energy and RMS force=    -147.3344890        0.8933911234E-02 after   1324 steps, step:  0.61530E-02
 mylbfgs> Energy and RMS force=    -147.3345647        0.6044707987E-02 after   1325 steps, step:  0.40093E-02
 mylbfgs> Energy and RMS force=    -147.3346573        0.6064641167E-02 after   1326 steps, step:  0.83983E-02
 mylbfgs> Energy and RMS force=    -147.3347239        0.8030213363E-02 after   1327 steps, step:  0.67560E-02
 mylbfgs> Energy and RMS force=    -147.3348105        0.6102616778E-02 after   1328 steps, step:  0.93711E-02
 mylbfgs> Energy and RMS force=    -147.3348934        0.7829394540E-02 after   1329 steps, step:  0.92962E-02
 mylbfgs> Energy and RMS force=    -147.3349694        0.6704248716E-02 after   1330 steps, step:  0.60202E-02
 mylbfgs> Energy and RMS force=    -147.3350334        0.5820029403E-02 after   1331 steps, step:  0.23126E-02
 mylbfgs> Energy and RMS force=    -147.3351110        0.9619337196E-02 after   1332 steps, step:  0.69402E-02
 mylbfgs> Energy and RMS force=    -147.3351836        0.6001225947E-02 after   1333 steps, step:  0.52832E-02
 mylbfgs> Energy and RMS force=    -147.3352295        0.5423400151E-02 after   1334 steps, step:  0.33361E-02
 mylbfgs> Energy and RMS force=    -147.3353096        0.7311793232E-02 after   1335 steps, step:  0.10274E-01
 mylbfgs> Energy and RMS force=    -147.3353543        0.1046204198E-01 after   1336 steps, step:  0.85474E-02
 mylbfgs> Energy and RMS force=    -147.3354078        0.5476128702E-02 after   1337 steps, step:  0.79025E-03
 mylbfgs> Energy and RMS force=    -147.3354635        0.4586001574E-02 after   1338 steps, step:  0.22477E-02
 mylbfgs> Energy and RMS force=    -147.3355092        0.5335045024E-02 after   1339 steps, step:  0.34612E-02
 mylbfgs> Energy and RMS force=    -147.3355577        0.1329651835E-01 after   1340 steps, step:  0.89858E-02
 mylbfgs> Energy and RMS force=    -147.3356347        0.4652281125E-02 after   1341 steps, step:  0.52742E-02
 mylbfgs> Energy and RMS force=    -147.3356651        0.3658061931E-02 after   1342 steps, step:  0.19469E-02
 mylbfgs> Energy and RMS force=    -147.3357072        0.4553108250E-02 after   1343 steps, step:  0.37452E-02
 mylbfgs> Energy and RMS force=    -147.3357527        0.8166361906E-02 after   1344 steps, step:  0.60429E-02
 mylbfgs> Energy and RMS force=    -147.3358108        0.5054239607E-02 after   1345 steps, step:  0.51908E-02
 mylbfgs> Energy and RMS force=    -147.3358656        0.4120160274E-02 after   1346 steps, step:  0.43120E-02
 mylbfgs> Energy and RMS force=    -147.3359159        0.7921059787E-02 after   1347 steps, step:  0.61443E-02
 mylbfgs> Energy and RMS force=    -147.3359674        0.5864981559E-02 after   1348 steps, step:  0.36107E-02
 mylbfgs> Energy and RMS force=    -147.3360184        0.5065380063E-02 after   1349 steps, step:  0.31739E-02
 mylbfgs> Energy and RMS force=    -147.3360817        0.7924516197E-02 after   1350 steps, step:  0.74773E-02
 mylbfgs> Energy and RMS force=    -147.3361253        0.6770383676E-02 after   1351 steps, step:  0.53356E-02
 mylbfgs> Energy and RMS force=    -147.3361576        0.4724741223E-02 after   1352 steps, step:  0.11075E-02
 mylbfgs> Energy and RMS force=    -147.3362196        0.4520619911E-02 after   1353 steps, step:  0.49201E-02
 mylbfgs> Energy and RMS force=    -147.3362525        0.6309924919E-02 after   1354 steps, step:  0.42745E-02
 mylbfgs> Energy and RMS force=    -147.3362957        0.4825160190E-02 after   1355 steps, step:  0.45201E-02
 mylbfgs> Energy and RMS force=    -147.3363431        0.7020082587E-02 after   1356 steps, step:  0.73366E-02
 mylbfgs> Energy and RMS force=    -147.3363817        0.4602603055E-02 after   1357 steps, step:  0.43313E-02
 mylbfgs> Energy and RMS force=    -147.3364064        0.3962088520E-02 after   1358 steps, step:  0.10729E-02
 mylbfgs> Energy and RMS force=    -147.3364639        0.6733595092E-02 after   1359 steps, step:  0.56614E-02
 mylbfgs> Energy and RMS force=    -147.3364892        0.8201605541E-02 after   1360 steps, step:  0.61669E-02
 mylbfgs> Energy and RMS force=    -147.3365213        0.3903639894E-02 after   1361 steps, step:  0.11710E-02
 mylbfgs> Energy and RMS force=    -147.3365503        0.3139783446E-02 after   1362 steps, step:  0.29388E-02
 mylbfgs> Energy and RMS force=    -147.3365828        0.4219506084E-02 after   1363 steps, step:  0.43876E-02
 mylbfgs> Energy and RMS force=    -147.3366349        0.5463620537E-02 after   1364 steps, step:  0.64276E-02
 mylbfgs> Energy and RMS force=    -147.3366285        0.1306076142E-01 after   1365 steps, step:  0.12410E-01
 mylbfgs> Energy and RMS force=    -147.3367036        0.3341645972E-02 after   1366 steps, step:  0.41007E-02
 mylbfgs> Energy and RMS force=    -147.3367201        0.3009842591E-02 after   1367 steps, step:  0.10535E-02
 mylbfgs> Energy and RMS force=    -147.3367540        0.4168818038E-02 after   1368 steps, step:  0.22629E-02
 mylbfgs> Energy and RMS force=    -147.3367889        0.7867251321E-02 after   1369 steps, step:  0.53297E-02
 mylbfgs> Energy and RMS force=    -147.3368336        0.4542765629E-02 after   1370 steps, step:  0.67036E-02
 mylbfgs> Energy and RMS force=    -147.3368704        0.3563596822E-02 after   1371 steps, step:  0.62769E-02
 mylbfgs> Energy and RMS force=    -147.3369081        0.5532298668E-02 after   1372 steps, step:  0.74367E-02
 mylbfgs> Energy and RMS force=    -147.3369430        0.6256618132E-02 after   1373 steps, step:  0.65894E-02
 mylbfgs> Energy and RMS force=    -147.3369799        0.4592909625E-02 after   1374 steps, step:  0.24921E-02
 mylbfgs> Energy and RMS force=    -147.3370367        0.5645827889E-02 after   1375 steps, step:  0.51854E-02
 mylbfgs> Energy and RMS force=    -147.3370655        0.6934027101E-02 after   1376 steps, step:  0.35081E-02
 mylbfgs> Energy and RMS force=    -147.3370944        0.4954625252E-02 after   1377 steps, step:  0.15998E-02
 mylbfgs> Energy and RMS force=    -147.3371634        0.3960010473E-02 after   1378 steps, step:  0.91812E-02
 mylbfgs> Energy and RMS force=    -147.3371917        0.4983582951E-02 after   1379 steps, step:  0.45078E-02
 mylbfgs> Energy and RMS force=    -147.3372386        0.3936504097E-02 after   1380 steps, step:  0.80079E-02
 mylbfgs> Energy and RMS force=    -147.3372737        0.7143671155E-02 after   1381 steps, step:  0.53933E-02
 mylbfgs> Energy and RMS force=    -147.3373150        0.4107828222E-02 after   1382 steps, step:  0.31713E-02
 mylbfgs> Energy and RMS force=    -147.3373480        0.3525412626E-02 after   1383 steps, step:  0.24923E-02
 mylbfgs> Energy and RMS force=    -147.3373788        0.4806463713E-02 after   1384 steps, step:  0.37703E-02
 mylbfgs> Energy and RMS force=    -147.3374135        0.4735216840E-02 after   1385 steps, step:  0.66175E-02
 mylbfgs> Energy and RMS force=    -147.3374454        0.3866031023E-02 after   1386 steps, step:  0.41261E-02
 mylbfgs> Energy and RMS force=    -147.3374875        0.4647654493E-02 after   1387 steps, step:  0.71605E-02
 mylbfgs> Energy and RMS force=    -147.3375182        0.5299229660E-02 after   1388 steps, step:  0.39390E-02
 mylbfgs> Energy and RMS force=    -147.3375489        0.4145919114E-02 after   1389 steps, step:  0.22895E-02
 mylbfgs> Energy and RMS force=    -147.3375917        0.5658111818E-02 after   1390 steps, step:  0.49098E-02
 mylbfgs> Energy and RMS force=    -147.3376198        0.4931056071E-02 after   1391 steps, step:  0.37223E-02
 mylbfgs> Energy and RMS force=    -147.3376434        0.3979233327E-02 after   1392 steps, step:  0.22107E-02
 mylbfgs> Energy and RMS force=    -147.3376878        0.4647949344E-02 after   1393 steps, step:  0.74029E-02
 mylbfgs> Energy and RMS force=    -147.3377094        0.6397187795E-02 after   1394 steps, step:  0.47394E-02
 mylbfgs> Energy and RMS force=    -147.3377320        0.4152977312E-02 after   1395 steps, step:  0.82732E-03
 mylbfgs> Energy and RMS force=    -147.3377710        0.3299527050E-02 after   1396 steps, step:  0.35389E-02
 mylbfgs> Energy and RMS force=    -147.3377918        0.3789670831E-02 after   1397 steps, step:  0.29230E-02
 mylbfgs> Energy and RMS force=    -147.3378248        0.8360661408E-02 after   1398 steps, step:  0.10917E-01
 mylbfgs> Energy and RMS force=    -147.3378676        0.3765150813E-02 after   1399 steps, step:  0.29966E-02
 mylbfgs> Energy and RMS force=    -147.3378867        0.3469550051E-02 after   1400 steps, step:  0.55697E-03
 mylbfgs> Energy and RMS force=    -147.3379242        0.4411535751E-02 after   1401 steps, step:  0.30754E-02
 mylbfgs> Energy and RMS force=    -147.3379349        0.1037657155E-01 after   1402 steps, step:  0.74544E-02
 mylbfgs> Energy and RMS force=    -147.3379769        0.3814512795E-02 after   1403 steps, step:  0.69822E-03
 mylbfgs> Energy and RMS force=    -147.3379966        0.2842490876E-02 after   1404 steps, step:  0.21975E-02
 mylbfgs> Energy and RMS force=    -147.3380195        0.3670238379E-02 after   1405 steps, step:  0.41226E-02
 mylbfgs> Energy and RMS force=    -147.3380560        0.3983475209E-02 after   1406 steps, step:  0.57811E-02
 mylbfgs> Energy and RMS force=    -147.3380127        0.1668704758E-01 after   1407 steps, step:  0.13104E-01
 mylbfgs> Energy and RMS force=    -147.3381063        0.3120701471E-02 after   1408 steps, step:  0.34571E-02
 mylbfgs> Energy and RMS force=    -147.3381169        0.2277070821E-02 after   1409 steps, step:  0.58683E-03
 mylbfgs> Energy and RMS force=    -147.3381408        0.3009541891E-02 after   1410 steps, step:  0.18313E-02
 mylbfgs> Energy and RMS force=    -147.3381639        0.4416391045E-02 after   1411 steps, step:  0.30707E-02
 mylbfgs> Energy and RMS force=    -147.3381936        0.4067700551E-02 after   1412 steps, step:  0.77951E-02
 mylbfgs> Energy and RMS force=    -147.3382188        0.3208058729E-02 after   1413 steps, step:  0.38311E-02
 mylbfgs> Energy and RMS force=    -147.3382484        0.3976489950E-02 after   1414 steps, step:  0.45203E-02
 mylbfgs> Energy and RMS force=    -147.3382728        0.4957922951E-02 after   1415 steps, step:  0.44080E-02
 mylbfgs> Energy and RMS force=    -147.3383070        0.3932609721E-02 after   1416 steps, step:  0.51421E-02
 mylbfgs> Energy and RMS force=    -147.3383400        0.6211287493E-02 after   1417 steps, step:  0.67898E-02
 mylbfgs> Energy and RMS force=    -147.3383698        0.3881498559E-02 after   1418 steps, step:  0.28278E-02
 mylbfgs> Energy and RMS force=    -147.3383924        0.3729541732E-02 after   1419 steps, step:  0.17573E-02
 mylbfgs> Energy and RMS force=    -147.3384284        0.4997257606E-02 after   1420 steps, step:  0.50890E-02
 mylbfgs> Energy and RMS force=    -147.3384491        0.7415762699E-02 after   1421 steps, step:  0.85054E-02
 mylbfgs> Energy and RMS force=    -147.3384770        0.3559127900E-02 after   1422 steps, step:  0.89583E-03
 mylbfgs> Energy and RMS force=    -147.3385002        0.3196879281E-02 after   1423 steps, step:  0.26160E-02
 mylbfgs> Energy and RMS force=    -147.3385225        0.3693717592E-02 after   1424 steps, step:  0.34870E-02
 mylbfgs> Energy and RMS force=    -147.3385628        0.5029730465E-02 after   1425 steps, step:  0.70636E-02
 mylbfgs> Energy and RMS force=    -147.3385742        0.8481276975E-02 after   1426 steps, step:  0.11602E-01
 mylbfgs> Energy and RMS force=    -147.3386121        0.2727394894E-02 after   1427 steps, step:  0.25042E-02
 mylbfgs> Energy and RMS force=    -147.3386253        0.2679087741E-02 after   1428 steps, step:  0.49401E-03
 mylbfgs> Energy and RMS force=    -147.3386479        0.3604537345E-02 after   1429 steps, step:  0.21981E-02
 mylbfgs> Energy and RMS force=    -147.3386718        0.7511632619E-02 after   1430 steps, step:  0.56418E-02
 mylbfgs> Energy and RMS force=    -147.3387059        0.3746305471E-02 after   1431 steps, step:  0.54480E-02
 mylbfgs> Energy and RMS force=    -147.3387312        0.3026513244E-02 after   1432 steps, step:  0.52206E-02
 mylbfgs> Energy and RMS force=    -147.3387576        0.3802048363E-02 after   1433 steps, step:  0.57319E-02
 mylbfgs> Energy and RMS force=    -147.3387835        0.6966475997E-02 after   1434 steps, step:  0.82915E-02
 mylbfgs> Energy and RMS force=    -147.3388160        0.3739027616E-02 after   1435 steps, step:  0.39483E-02
 mylbfgs> Energy and RMS force=    -147.3388394        0.2852084874E-02 after   1436 steps, step:  0.13234E-02
 mylbfgs> Energy and RMS force=    -147.3388613        0.3725552905E-02 after   1437 steps, step:  0.20755E-02
 mylbfgs> Energy and RMS force=    -147.3388829        0.5361514393E-02 after   1438 steps, step:  0.43476E-02
 mylbfgs> Energy and RMS force=    -147.3389078        0.3629620731E-02 after   1439 steps, step:  0.36550E-02
 mylbfgs> Energy and RMS force=    -147.3389394        0.3354971144E-02 after   1440 steps, step:  0.75700E-02
 mylbfgs> Energy and RMS force=    -147.3389567        0.4840512684E-02 after   1441 steps, step:  0.49668E-02
 mylbfgs> Energy and RMS force=    -147.3389771        0.3683786068E-02 after   1442 steps, step:  0.31112E-02
 mylbfgs> Energy and RMS force=    -147.3390154        0.3494892055E-02 after   1443 steps, step:  0.65529E-02
 mylbfgs> Energy and RMS force=    -147.3390329        0.6203161627E-02 after   1444 steps, step:  0.50580E-02
 mylbfgs> Energy and RMS force=    -147.3390548        0.3728318403E-02 after   1445 steps, step:  0.19609E-02
 mylbfgs> Energy and RMS force=    -147.3390820        0.3223852399E-02 after   1446 steps, step:  0.40003E-02
 mylbfgs> Energy and RMS force=    -147.3391036        0.3802363735E-02 after   1447 steps, step:  0.47532E-02
 mylbfgs> Energy and RMS force=    -147.3391226        0.8413427604E-02 after   1448 steps, step:  0.11175E-01
 mylbfgs> Energy and RMS force=    -147.3391550        0.3448215241E-02 after   1449 steps, step:  0.28526E-02
 mylbfgs> Energy and RMS force=    -147.3391726        0.2952387786E-02 after   1450 steps, step:  0.15628E-02
 mylbfgs> Energy and RMS force=    -147.3391941        0.3448012825E-02 after   1451 steps, step:  0.34003E-02
 mylbfgs> Energy and RMS force=    -147.3392209        0.4871489380E-02 after   1452 steps, step:  0.55891E-02
 mylbfgs> Energy and RMS force=    -147.3392499        0.3738433079E-02 after   1453 steps, step:  0.87596E-02
 mylbfgs> Energy and RMS force=    -147.3392717        0.2841044603E-02 after   1454 steps, step:  0.25385E-02
 mylbfgs> Energy and RMS force=    -147.3392992        0.3888711151E-02 after   1455 steps, step:  0.43581E-02
 mylbfgs> Energy and RMS force=    -147.3393183        0.5446181198E-02 after   1456 steps, step:  0.48005E-02
 mylbfgs> Energy and RMS force=    -147.3393409        0.3676515518E-02 after   1457 steps, step:  0.36057E-02
 mylbfgs> Energy and RMS force=    -147.3393721        0.3609974310E-02 after   1458 steps, step:  0.76253E-02
 mylbfgs> Energy and RMS force=    -147.3393859        0.4458739064E-02 after   1459 steps, step:  0.36379E-02
 mylbfgs> Energy and RMS force=    -147.3394011        0.3483658148E-02 after   1460 steps, step:  0.19937E-02
 mylbfgs> Energy and RMS force=    -147.3394274        0.4432134327E-02 after   1461 steps, step:  0.56025E-02
 mylbfgs> Energy and RMS force=    -147.3394391        0.3972222100E-02 after   1462 steps, step:  0.23312E-02
 mylbfgs> Energy and RMS force=    -147.3394472        0.2645630226E-02 after   1463 steps, step:  0.40757E-03
 mylbfgs> Energy and RMS force=    -147.3394647        0.2188670238E-02 after   1464 steps, step:  0.29201E-02
 mylbfgs> Energy and RMS force=    -147.3394749        0.2613688188E-02 after   1465 steps, step:  0.25706E-02
 mylbfgs> Energy and RMS force=    -147.3394816        0.7870249462E-02 after   1466 steps, step:  0.71701E-02
 mylbfgs> Energy and RMS force=    -147.3395067        0.2402618957E-02 after   1467 steps, step:  0.15549E-02
 mylbfgs> Energy and RMS force=    -147.3395150        0.1970458561E-02 after   1468 steps, step:  0.34810E-03
 mylbfgs> Energy and RMS force=    -147.3395291        0.2707395000E-02 after   1469 steps, step:  0.17898E-02
 mylbfgs> Energy and RMS force=    -147.3395478        0.3538531706E-02 after   1470 steps, step:  0.36346E-02
 mylbfgs> Energy and RMS force=    -147.3395668        0.4854823419E-02 after   1471 steps, step:  0.76894E-02
 mylbfgs> Energy and RMS force=    -147.3395868        0.2654519198E-02 after   1472 steps, step:  0.20844E-02
 mylbfgs> Energy and RMS force=    -147.3396009        0.2837715596E-02 after   1473 steps, step:  0.16392E-02
 mylbfgs> Energy and RMS force=    -147.3396169        0.3477598617E-02 after   1474 steps, step:  0.28046E-02
 mylbfgs> Energy and RMS force=    -147.3396326        0.5970883485E-02 after   1475 steps, step:  0.60840E-02
 mylbfgs> Energy and RMS force=    -147.3396523        0.2658856173E-02 after   1476 steps, step:  0.19344E-02
 mylbfgs> Energy and RMS force=    -147.3396658        0.2549512790E-02 after   1477 steps, step:  0.21780E-02
 mylbfgs> Energy and RMS force=    -147.3396787        0.3030269381E-02 after   1478 steps, step:  0.28399E-02
 mylbfgs> Energy and RMS force=    -147.3396943        0.7014342647E-02 after   1479 steps, step:  0.70984E-02
 mylbfgs> Energy and RMS force=    -147.3397183        0.2907476738E-02 after   1480 steps, step:  0.34953E-02
 mylbfgs> Energy and RMS force=    -147.3397318        0.2361369730E-02 after   1481 steps, step:  0.16074E-02
 mylbfgs> Energy and RMS force=    -147.3397475        0.2938587994E-02 after   1482 steps, step:  0.27935E-02
 mylbfgs> Energy and RMS force=    -147.3397678        0.3785773341E-02 after   1483 steps, step:  0.46743E-02
 mylbfgs> Energy and RMS force=    -147.3397798        0.5587494555E-02 after   1484 steps, step:  0.87821E-02
 mylbfgs> Energy and RMS force=    -147.3397982        0.2090332633E-02 after   1485 steps, step:  0.69685E-03
 mylbfgs> Energy and RMS force=    -147.3398059        0.2164455579E-02 after   1486 steps, step:  0.32248E-03
 mylbfgs> Energy and RMS force=    -147.3398177        0.2772297024E-02 after   1487 steps, step:  0.20793E-02
 mylbfgs> Energy and RMS force=    -147.3398265        0.6371465429E-02 after   1488 steps, step:  0.55133E-02
 mylbfgs> Energy and RMS force=    -147.3398442        0.2395717861E-02 after   1489 steps, step:  0.25079E-02
 mylbfgs> Energy and RMS force=    -147.3398518        0.1832619455E-02 after   1490 steps, step:  0.18355E-02
 mylbfgs> Energy and RMS force=    -147.3398604        0.2350121716E-02 after   1491 steps, step:  0.26225E-02
 mylbfgs> Energy and RMS force=    -147.3398737        0.3332694842E-02 after   1492 steps, step:  0.38769E-02
 mylbfgs> Energy and RMS force=    -147.3398899        0.3583765009E-02 after   1493 steps, step:  0.61046E-02
 mylbfgs> Energy and RMS force=    -147.3399047        0.2448748104E-02 after   1494 steps, step:  0.18088E-02
 mylbfgs> Energy and RMS force=    -147.3399182        0.2576942486E-02 after   1495 steps, step:  0.13773E-02
 mylbfgs> Energy and RMS force=    -147.3399278        0.2989875413E-02 after   1496 steps, step:  0.16697E-02
 mylbfgs> Energy and RMS force=    -147.3399404        0.2366062398E-02 after   1497 steps, step:  0.31021E-02
 mylbfgs> Energy and RMS force=    -147.3399543        0.3382834427E-02 after   1498 steps, step:  0.57348E-02
 mylbfgs> Energy and RMS force=    -147.3399659        0.2874006165E-02 after   1499 steps, step:  0.46399E-02
 mylbfgs> Energy and RMS force=    -147.3399746        0.2380749661E-02 after   1500 steps, step:  0.98662E-03
 mylbfgs> Energy and RMS force=    -147.3399907        0.3190071735E-02 after   1501 steps, step:  0.29426E-02
 mylbfgs> Energy and RMS force=    -147.3400000        0.3670132287E-02 after   1502 steps, step:  0.27100E-02
 mylbfgs> Energy and RMS force=    -147.3400079        0.2442531009E-02 after   1503 steps, step:  0.71679E-03
 mylbfgs> Energy and RMS force=    -147.3400229        0.2081835752E-02 after   1504 steps, step:  0.34686E-02
 mylbfgs> Energy and RMS force=    -147.3400317        0.2481683252E-02 after   1505 steps, step:  0.29311E-02
 mylbfgs> Energy and RMS force=    -147.3400432        0.3603383741E-02 after   1506 steps, step:  0.69529E-02
 mylbfgs> Energy and RMS force=    -147.3400535        0.2103824161E-02 after   1507 steps, step:  0.12968E-02
 mylbfgs> Energy and RMS force=    -147.3400605        0.2144563786E-02 after   1508 steps, step:  0.39850E-03
 mylbfgs> Energy and RMS force=    -147.3400725        0.2554258803E-02 after   1509 steps, step:  0.16977E-02
 mylbfgs> Energy and RMS force=    -147.3400785        0.5878621162E-02 after   1510 steps, step:  0.46752E-02
 mylbfgs> Energy and RMS force=    -147.3400935        0.2427669965E-02 after   1511 steps, step:  0.12531E-02
 mylbfgs> Energy and RMS force=    -147.3401024        0.1828343105E-02 after   1512 steps, step:  0.21281E-02
 mylbfgs> Energy and RMS force=    -147.3401115        0.2362049130E-02 after   1513 steps, step:  0.31801E-02
 mylbfgs> Energy and RMS force=    -147.3401257        0.3023733486E-02 after   1514 steps, step:  0.43183E-02
 mylbfgs> Energy and RMS force=    -147.3401346        0.5118750460E-02 after   1515 steps, step:  0.86348E-02
 mylbfgs> Energy and RMS force=    -147.3401504        0.1855487113E-02 after   1516 steps, step:  0.11093E-02
 mylbfgs> Energy and RMS force=    -147.3401574        0.1943426599E-02 after   1517 steps, step:  0.72799E-03
 mylbfgs> Energy and RMS force=    -147.3401665        0.2226248269E-02 after   1518 steps, step:  0.11377E-02
 mylbfgs> Energy and RMS force=    -147.3401771        0.4996276444E-02 after   1519 steps, step:  0.44570E-02
 mylbfgs> Energy and RMS force=    -147.3401907        0.1932556719E-02 after   1520 steps, step:  0.38911E-02
 mylbfgs> Energy and RMS force=    -147.3401971        0.1523509356E-02 after   1521 steps, step:  0.21673E-02
 mylbfgs> Energy and RMS force=    -147.3402053        0.1918365996E-02 after   1522 steps, step:  0.32280E-02
 mylbfgs> Energy and RMS force=    -147.3402101        0.4104817380E-02 after   1523 steps, step:  0.36444E-02
 mylbfgs> Energy and RMS force=    -147.3402187        0.2039380992E-02 after   1524 steps, step:  0.55902E-03
 mylbfgs> Energy and RMS force=    -147.3402268        0.1594557156E-02 after   1525 steps, step:  0.71657E-03
 mylbfgs> Energy and RMS force=    -147.3402328        0.1959618542E-02 after   1526 steps, step:  0.10963E-02
 mylbfgs> Energy and RMS force=    -147.3402428        0.3506613446E-02 after   1527 steps, step:  0.34310E-02
 mylbfgs> Energy and RMS force=    -147.3402535        0.2208864819E-02 after   1528 steps, step:  0.44103E-02
 mylbfgs> Energy and RMS force=    -147.3402607        0.1586628198E-02 after   1529 steps, step:  0.16164E-02
 mylbfgs> Energy and RMS force=    -147.3402711        0.2381813237E-02 after   1530 steps, step:  0.34494E-02
 mylbfgs> Energy and RMS force=    -147.3402756        0.4020163911E-02 after   1531 steps, step:  0.27636E-02
 mylbfgs> Energy and RMS force=    -147.3402828        0.2199771997E-02 after   1532 steps, step:  0.43379E-03
 mylbfgs> Energy and RMS force=    -147.3402918        0.1675307184E-02 after   1533 steps, step:  0.14918E-02
 mylbfgs> Energy and RMS force=    -147.3402969        0.1919682941E-02 after   1534 steps, step:  0.14270E-02
 mylbfgs> Energy and RMS force=    -147.3403093        0.2267149542E-02 after   1535 steps, step:  0.38622E-02
 mylbfgs> Energy and RMS force=    -147.3402812        0.1058667959E-01 after   1536 steps, step:  0.76567E-02
 mylbfgs> Energy and RMS force=    -147.3403214        0.1526358056E-02 after   1537 steps, step:  0.29419E-02
 mylbfgs> Energy and RMS force=    -147.3403239        0.1262120430E-02 after   1538 steps, step:  0.19618E-03
 mylbfgs> Energy and RMS force=    -147.3403317        0.1696949710E-02 after   1539 steps, step:  0.16619E-02
 mylbfgs> Energy and RMS force=    -147.3403372        0.3310107813E-02 after   1540 steps, step:  0.23529E-02
 mylbfgs> Energy and RMS force=    -147.3403444        0.1812052764E-02 after   1541 steps, step:  0.19029E-02
 mylbfgs> Energy and RMS force=    -147.3403502        0.1286874631E-02 after   1542 steps, step:  0.19362E-02
 mylbfgs> Energy and RMS force=    -147.3403547        0.1639990125E-02 after   1543 steps, step:  0.16570E-02
 mylbfgs> Energy and RMS force=    -147.3403595        0.2871856760E-02 after   1544 steps, step:  0.27712E-02
 mylbfgs> Energy and RMS force=    -147.3403653        0.1605397875E-02 after   1545 steps, step:  0.11035E-02
 mylbfgs> Energy and RMS force=    -147.3403702        0.1417285833E-02 after   1546 steps, step:  0.85163E-03
 mylbfgs> Energy and RMS force=    -147.3403747        0.1773387876E-02 after   1547 steps, step:  0.10916E-02
 mylbfgs> Energy and RMS force=    -147.3403798        0.2824302080E-02 after   1548 steps, step:  0.23566E-02
 mylbfgs> Energy and RMS force=    -147.3403855        0.1608818266E-02 after   1549 steps, step:  0.12589E-02
 mylbfgs> Energy and RMS force=    -147.3403906        0.1444552267E-02 after   1550 steps, step:  0.15685E-02
 mylbfgs> Energy and RMS force=    -147.3403950        0.1788385085E-02 after   1551 steps, step:  0.15264E-02
 mylbfgs> Energy and RMS force=    -147.3404003        0.2757326168E-02 after   1552 steps, step:  0.29323E-02
 mylbfgs> Energy and RMS force=    -147.3404060        0.1598974849E-02 after   1553 steps, step:  0.10390E-02
 mylbfgs> Energy and RMS force=    -147.3404110        0.1530777507E-02 after   1554 steps, step:  0.93935E-03
 mylbfgs> Energy and RMS force=    -147.3404158        0.1816241334E-02 after   1555 steps, step:  0.12389E-02
 mylbfgs> Energy and RMS force=    -147.3404204        0.3485869673E-02 after   1556 steps, step:  0.31512E-02
 mylbfgs> Energy and RMS force=    -147.3404267        0.1563573311E-02 after   1557 steps, step:  0.97696E-03
 mylbfgs> Energy and RMS force=    -147.3404301        0.1312787019E-02 after   1558 steps, step:  0.80823E-03
 mylbfgs> Energy and RMS force=    -147.3404337        0.1509924200E-02 after   1559 steps, step:  0.12875E-02
 mylbfgs> Energy and RMS force=    -147.3404386        0.2697521398E-02 after   1560 steps, step:  0.22429E-02
 mylbfgs> Energy and RMS force=    -147.3404440        0.1600116168E-02 after   1561 steps, step:  0.20095E-02
 mylbfgs> Energy and RMS force=    -147.3404483        0.1286807675E-02 after   1562 steps, step:  0.11363E-02
 mylbfgs> Energy and RMS force=    -147.3404530        0.1869806464E-02 after   1563 steps, step:  0.14320E-02
 mylbfgs> Energy and RMS force=    -147.3404577        0.2123485343E-02 after   1564 steps, step:  0.17334E-02
 mylbfgs> Energy and RMS force=    -147.3404627        0.1657075385E-02 after   1565 steps, step:  0.13308E-02
 mylbfgs> Energy and RMS force=    -147.3404688        0.2790735142E-02 after   1566 steps, step:  0.31267E-02
 mylbfgs> Energy and RMS force=    -147.3404736        0.1868706905E-02 after   1567 steps, step:  0.14218E-02
 mylbfgs> Energy and RMS force=    -147.3404767        0.1581233494E-02 after   1568 steps, step:  0.35534E-03
 mylbfgs> Energy and RMS force=    -147.3404848        0.2316017818E-02 after   1569 steps, step:  0.26719E-02
 mylbfgs> Energy and RMS force=    -147.3404878        0.3040733014E-02 after   1570 steps, step:  0.25286E-02
 mylbfgs> Energy and RMS force=    -147.3404913        0.1565603498E-02 after   1571 steps, step:  0.96739E-04
 mylbfgs> Energy and RMS force=    -147.3404954        0.1131823976E-02 after   1572 steps, step:  0.89845E-03
 mylbfgs> Energy and RMS force=    -147.3404994        0.1577963534E-02 after   1573 steps, step:  0.16434E-02
 mylbfgs> Energy and RMS force=    -147.3405055        0.1669185065E-02 after   1574 steps, step:  0.25005E-02
 mylbfgs> Energy and RMS force=    -147.3405012        0.6930585154E-02 after   1575 steps, step:  0.54501E-02
 mylbfgs> Energy and RMS force=    -147.3405164        0.1534479072E-02 after   1576 steps, step:  0.32597E-03
 mylbfgs> Energy and RMS force=    -147.3405191        0.9433686675E-03 after   1577 steps, step:  0.13724E-03
 mylbfgs> Energy and RMS force=    -147.3405233        0.1194715905E-02 after   1578 steps, step:  0.12431E-02
 mylbfgs> Energy and RMS force=    -147.3405277        0.1383690373E-02 after   1579 steps, step:  0.17155E-02
 mylbfgs> Energy and RMS force=    -147.3405271        0.4543208664E-02 after   1580 steps, step:  0.51486E-02
 mylbfgs> Energy and RMS force=    -147.3405365        0.1076327210E-02 after   1581 steps, step:  0.62976E-03
 mylbfgs> Energy and RMS force=    -147.3405381        0.9657413547E-03 after   1582 steps, step:  0.11548E-03
 mylbfgs> Energy and RMS force=    -147.3405421        0.1670115187E-02 after   1583 steps, step:  0.11226E-02
 mylbfgs> Energy and RMS force=    -147.3405450        0.2420444981E-02 after   1584 steps, step:  0.20287E-02
 mylbfgs> Energy and RMS force=    -147.3405484        0.1174484009E-02 after   1585 steps, step:  0.68290E-03
 mylbfgs> Energy and RMS force=    -147.3405515        0.1124236342E-02 after   1586 steps, step:  0.12466E-02
 mylbfgs> Energy and RMS force=    -147.3405543        0.1343369322E-02 after   1587 steps, step:  0.12139E-02
 mylbfgs> Energy and RMS force=    -147.3405557        0.4238018323E-02 after   1588 steps, step:  0.31699E-02
 mylbfgs> Energy and RMS force=    -147.3405624        0.1221825891E-02 after   1589 steps, step:  0.49360E-03
 mylbfgs> Energy and RMS force=    -147.3405643        0.9401392118E-03 after   1590 steps, step:  0.14647E-03
 mylbfgs> Energy and RMS force=    -147.3405673        0.1184861145E-02 after   1591 steps, step:  0.63964E-03
 mylbfgs> Energy and RMS force=    -147.3405713        0.1517923462E-02 after   1592 steps, step:  0.15512E-02
 mylbfgs> Energy and RMS force=    -147.3405735        0.3145788446E-02 after   1593 steps, step:  0.32500E-02
 mylbfgs> Energy and RMS force=    -147.3405788        0.1143462052E-02 after   1594 steps, step:  0.61489E-03
 mylbfgs> Energy and RMS force=    -147.3405810        0.1128117567E-02 after   1595 steps, step:  0.47238E-03
 mylbfgs> Energy and RMS force=    -147.3405846        0.1513674957E-02 after   1596 steps, step:  0.12276E-02
 mylbfgs> Energy and RMS force=    -147.3405884        0.2940251734E-02 after   1597 steps, step:  0.27435E-02
 mylbfgs> Energy and RMS force=    -147.3405933        0.1467530077E-02 after   1598 steps, step:  0.12855E-02
 mylbfgs> Energy and RMS force=    -147.3405969        0.1144872606E-02 after   1599 steps, step:  0.10325E-02
 mylbfgs> Energy and RMS force=    -147.3406002        0.1493115902E-02 after   1600 steps, step:  0.12200E-02
 mylbfgs> Energy and RMS force=    -147.3406044        0.2404185055E-02 after   1601 steps, step:  0.22341E-02
 mylbfgs> Energy and RMS force=    -147.3406095        0.1645357764E-02 after   1602 steps, step:  0.20106E-02
 mylbfgs> Energy and RMS force=    -147.3406143        0.1298935454E-02 after   1603 steps, step:  0.17910E-02
 mylbfgs> Energy and RMS force=    -147.3406184        0.2064583073E-02 after   1604 steps, step:  0.20157E-02
 mylbfgs> Energy and RMS force=    -147.3406227        0.1761977047E-02 after   1605 steps, step:  0.14795E-02
 mylbfgs> Energy and RMS force=    -147.3406284        0.1715129805E-02 after   1606 steps, step:  0.17677E-02
 mylbfgs> Energy and RMS force=    -147.3406360        0.2742730141E-02 after   1607 steps, step:  0.37725E-02
 mylbfgs> Energy and RMS force=    -147.3406421        0.2088152803E-02 after   1608 steps, step:  0.32119E-02
 mylbfgs> Energy and RMS force=    -147.3406463        0.1519374925E-02 after   1609 steps, step:  0.46674E-03
 mylbfgs> Energy and RMS force=    -147.3406535        0.1759711050E-02 after   1610 steps, step:  0.20180E-02
 mylbfgs> Energy and RMS force=    -147.3406574        0.2639810055E-02 after   1611 steps, step:  0.25102E-02
 mylbfgs> Energy and RMS force=    -147.3406617        0.1786848274E-02 after   1612 steps, step:  0.13981E-02
 mylbfgs> Energy and RMS force=    -147.3406683        0.1441313681E-02 after   1613 steps, step:  0.33324E-02
 mylbfgs> Energy and RMS force=    -147.3406713        0.1693400900E-02 after   1614 steps, step:  0.15042E-02
 mylbfgs> Energy and RMS force=    -147.3406758        0.1452582569E-02 after   1615 steps, step:  0.19883E-02
 mylbfgs> Energy and RMS force=    -147.3406801        0.2910183248E-02 after   1616 steps, step:  0.28169E-02
 mylbfgs> Energy and RMS force=    -147.3406853        0.1301658988E-02 after   1617 steps, step:  0.12667E-02
 mylbfgs> Energy and RMS force=    -147.3406881        0.1184514708E-02 after   1618 steps, step:  0.46057E-03
 mylbfgs> Energy and RMS force=    -147.3406925        0.1541265349E-02 after   1619 steps, step:  0.14524E-02
 mylbfgs> Energy and RMS force=    -147.3406950        0.3341533644E-02 after   1620 steps, step:  0.33315E-02
 mylbfgs> Energy and RMS force=    -147.3407000        0.1518278027E-02 after   1621 steps, step:  0.60892E-03
 mylbfgs> Energy and RMS force=    -147.3407039        0.1226138530E-02 after   1622 steps, step:  0.13366E-02
 mylbfgs> Energy and RMS force=    -147.3407074        0.1485761726E-02 after   1623 steps, step:  0.17092E-02
 mylbfgs> Energy and RMS force=    -147.3407141        0.1685132537E-02 after   1624 steps, step:  0.29904E-02
 mylbfgs> Energy and RMS force=    -147.3407047        0.7311745355E-02 after   1625 steps, step:  0.71485E-02
 mylbfgs> Energy and RMS force=    -147.3407237        0.1407375102E-02 after   1626 steps, step:  0.19332E-02
 mylbfgs> Energy and RMS force=    -147.3407261        0.1090250500E-02 after   1627 steps, step:  0.15007E-03
 mylbfgs> Energy and RMS force=    -147.3407319        0.1475772986E-02 after   1628 steps, step:  0.15971E-02
 mylbfgs> Energy and RMS force=    -147.3407379        0.2054703683E-02 after   1629 steps, step:  0.27193E-02
 mylbfgs> Energy and RMS force=    -147.3407432        0.2850054694E-02 after   1630 steps, step:  0.62860E-02
 mylbfgs> Energy and RMS force=    -147.3407493        0.1293882076E-02 after   1631 steps, step:  0.55097E-03
 mylbfgs> Energy and RMS force=    -147.3407531        0.1495974845E-02 after   1632 steps, step:  0.85338E-03
 mylbfgs> Energy and RMS force=    -147.3407579        0.1852223456E-02 after   1633 steps, step:  0.17893E-02
 mylbfgs> Energy and RMS force=    -147.3407607        0.4639909530E-02 after   1634 steps, step:  0.46928E-02
 mylbfgs> Energy and RMS force=    -147.3407695        0.1535165548E-02 after   1635 steps, step:  0.15220E-02
 mylbfgs> Energy and RMS force=    -147.3407725        0.1129813368E-02 after   1636 steps, step:  0.86287E-03
 mylbfgs> Energy and RMS force=    -147.3407760        0.1414024708E-02 after   1637 steps, step:  0.17038E-02
 mylbfgs> Energy and RMS force=    -147.3407809        0.1745674895E-02 after   1638 steps, step:  0.25559E-02
 mylbfgs> Energy and RMS force=    -147.3407828        0.4023802626E-02 after   1639 steps, step:  0.55603E-02
 mylbfgs> Energy and RMS force=    -147.3407903        0.1262917144E-02 after   1640 steps, step:  0.24848E-03
 mylbfgs> Energy and RMS force=    -147.3407927        0.1112473395E-02 after   1641 steps, step:  0.18475E-03
 mylbfgs> Energy and RMS force=    -147.3407962        0.1404571334E-02 after   1642 steps, step:  0.91792E-03
 mylbfgs> Energy and RMS force=    -147.3408012        0.2023880629E-02 after   1643 steps, step:  0.24040E-02
 mylbfgs> Energy and RMS force=    -147.3408057        0.2378281446E-02 after   1644 steps, step:  0.45755E-02
 mylbfgs> Energy and RMS force=    -147.3408102        0.1176406175E-02 after   1645 steps, step:  0.95720E-03
 mylbfgs> Energy and RMS force=    -147.3408137        0.1319397662E-02 after   1646 steps, step:  0.13969E-02
 mylbfgs> Energy and RMS force=    -147.3408167        0.1560184200E-02 after   1647 steps, step:  0.14999E-02
 mylbfgs> Energy and RMS force=    -147.3408202        0.3229424502E-02 after   1648 steps, step:  0.43204E-02
 mylbfgs> Energy and RMS force=    -147.3408257        0.1279704588E-02 after   1649 steps, step:  0.83601E-03
 mylbfgs> Energy and RMS force=    -147.3408281        0.1187483659E-02 after   1650 steps, step:  0.29994E-03
 mylbfgs> Energy and RMS force=    -147.3408315        0.1478369579E-02 after   1651 steps, step:  0.11556E-02
 mylbfgs> Energy and RMS force=    -147.3408352        0.2780590775E-02 after   1652 steps, step:  0.29375E-02
 mylbfgs> Energy and RMS force=    -147.3408397        0.1434006489E-02 after   1653 steps, step:  0.18689E-02
 mylbfgs> Energy and RMS force=    -147.3408432        0.1128723868E-02 after   1654 steps, step:  0.20033E-02
 mylbfgs> Energy and RMS force=    -147.3408463        0.1510534642E-02 after   1655 steps, step:  0.19537E-02
 mylbfgs> Energy and RMS force=    -147.3408501        0.2289018323E-02 after   1656 steps, step:  0.30624E-02
 mylbfgs> Energy and RMS force=    -147.3408543        0.1377908174E-02 after   1657 steps, step:  0.17931E-02
 mylbfgs> Energy and RMS force=    -147.3408579        0.1117689548E-02 after   1658 steps, step:  0.10644E-02
 mylbfgs> Energy and RMS force=    -147.3408609        0.1604970602E-02 after   1659 steps, step:  0.11834E-02
 mylbfgs> Energy and RMS force=    -147.3408644        0.1761527138E-02 after   1660 steps, step:  0.17901E-02
 mylbfgs> Energy and RMS force=    -147.3408682        0.1356712068E-02 after   1661 steps, step:  0.19203E-02
 mylbfgs> Energy and RMS force=    -147.3408726        0.2058442316E-02 after   1662 steps, step:  0.37227E-02
 mylbfgs> Energy and RMS force=    -147.3408759        0.1608188424E-02 after   1663 steps, step:  0.18854E-02
 mylbfgs> Energy and RMS force=    -147.3408783        0.1369420832E-02 after   1664 steps, step:  0.41576E-03
 mylbfgs> Energy and RMS force=    -147.3408827        0.2077713613E-02 after   1665 steps, step:  0.24724E-02
 mylbfgs> Energy and RMS force=    -147.3408855        0.1720321237E-02 after   1666 steps, step:  0.16208E-02
 mylbfgs> Energy and RMS force=    -147.3408871        0.1199001155E-02 after   1667 steps, step:  0.27391E-03
 mylbfgs> Energy and RMS force=    -147.3408906        0.9144166278E-03 after   1668 steps, step:  0.16903E-02
 mylbfgs> Energy and RMS force=    -147.3408930        0.1386424253E-02 after   1669 steps, step:  0.18048E-02
 mylbfgs> Energy and RMS force=    -147.3408961        0.1280587186E-02 after   1670 steps, step:  0.25269E-02
 mylbfgs> Energy and RMS force=    -147.3408993        0.1227235387E-02 after   1671 steps, step:  0.18150E-02
 mylbfgs> Energy and RMS force=    -147.3409024        0.1542826529E-02 after   1672 steps, step:  0.22403E-02
 mylbfgs> Energy and RMS force=    -147.3409050        0.1168773386E-02 after   1673 steps, step:  0.46045E-03
 mylbfgs> Energy and RMS force=    -147.3409073        0.1106205843E-02 after   1674 steps, step:  0.37398E-03
 mylbfgs> Energy and RMS force=    -147.3409102        0.1770330656E-02 after   1675 steps, step:  0.17477E-02
 mylbfgs> Energy and RMS force=    -147.3409131        0.1209937904E-02 after   1676 steps, step:  0.19361E-02
 mylbfgs> Energy and RMS force=    -147.3409153        0.1051436619E-02 after   1677 steps, step:  0.14937E-02
 mylbfgs> Energy and RMS force=    -147.3409179        0.1454186506E-02 after   1678 steps, step:  0.26040E-02
 mylbfgs> Energy and RMS force=    -147.3409202        0.1436145397E-02 after   1679 steps, step:  0.13511E-02
 mylbfgs> Energy and RMS force=    -147.3409222        0.1109652985E-02 after   1680 steps, step:  0.24751E-03
 mylbfgs> Energy and RMS force=    -147.3409252        0.1423197287E-02 after   1681 steps, step:  0.10458E-02
 mylbfgs> Energy and RMS force=    -147.3409267        0.1682136396E-02 after   1682 steps, step:  0.11619E-02
 mylbfgs> Energy and RMS force=    -147.3409283        0.1144857495E-02 after   1683 steps, step:  0.53679E-03
 mylbfgs> Energy and RMS force=    -147.3409317        0.9378554272E-03 after   1684 steps, step:  0.24566E-02
 mylbfgs> Energy and RMS force=    -147.3409334        0.1011639590E-02 after   1685 steps, step:  0.10015E-02
 mylbfgs> Energy and RMS force=    -147.3409346        0.2908822827E-02 after   1686 steps, step:  0.35949E-02
 mylbfgs> Energy and RMS force=    -147.3409386        0.9141915017E-03 after   1687 steps, step:  0.35096E-03
 mylbfgs> Energy and RMS force=    -147.3409396        0.8360415717E-03 after   1688 steps, step:  0.32699E-03
 mylbfgs> Energy and RMS force=    -147.3409423        0.1208737008E-02 after   1689 steps, step:  0.72145E-03
 mylbfgs> Energy and RMS force=    -147.3409432        0.2795370355E-02 after   1690 steps, step:  0.25708E-02
 mylbfgs> Energy and RMS force=    -147.3409463        0.9869436540E-03 after   1691 steps, step:  0.39374E-03
 mylbfgs> Energy and RMS force=    -147.3409476        0.7559608342E-03 after   1692 steps, step:  0.96358E-03
 mylbfgs> Energy and RMS force=    -147.3409491        0.9229031931E-03 after   1693 steps, step:  0.13845E-02
 mylbfgs> Energy and RMS force=    -147.3409515        0.1257146032E-02 after   1694 steps, step:  0.15928E-02
 mylbfgs> Energy and RMS force=    -147.3409528        0.1884902828E-02 after   1695 steps, step:  0.28324E-02
 mylbfgs> Energy and RMS force=    -147.3409549        0.7144947039E-03 after   1696 steps, step:  0.81755E-03
 mylbfgs> Energy and RMS force=    -147.3409558        0.7511040930E-03 after   1697 steps, step:  0.48553E-03
 mylbfgs> Energy and RMS force=    -147.3409573        0.9636546055E-03 after   1698 steps, step:  0.29009E-03
 mylbfgs> Energy and RMS force=    -147.3409589        0.2100187351E-02 after   1699 steps, step:  0.14044E-02
 mylbfgs> Energy and RMS force=    -147.3409613        0.9561087447E-03 after   1700 steps, step:  0.14708E-02
 mylbfgs> Energy and RMS force=    -147.3409627        0.7708482424E-03 after   1701 steps, step:  0.14150E-02
 mylbfgs> Energy and RMS force=    -147.3409644        0.9740197759E-03 after   1702 steps, step:  0.16706E-02
 mylbfgs> Energy and RMS force=    -147.3409664        0.1473339631E-02 after   1703 steps, step:  0.17499E-02
 mylbfgs> Energy and RMS force=    -147.3409689        0.1192162009E-02 after   1704 steps, step:  0.18103E-02
 mylbfgs> Energy and RMS force=    -147.3409710        0.8869904566E-03 after   1705 steps, step:  0.34425E-03
 mylbfgs> Energy and RMS force=    -147.3409737        0.1394720458E-02 after   1706 steps, step:  0.63491E-03
 mylbfgs> Energy and RMS force=    -147.3409755        0.1477290119E-02 after   1707 steps, step:  0.82239E-03
 mylbfgs> Energy and RMS force=    -147.3409774        0.1170649761E-02 after   1708 steps, step:  0.12370E-02
 mylbfgs> Energy and RMS force=    -147.3409808        0.1673335799E-02 after   1709 steps, step:  0.44933E-02
 mylbfgs> Energy and RMS force=    -147.3409827        0.1556937782E-02 after   1710 steps, step:  0.14914E-02
 mylbfgs> Energy and RMS force=    -147.3409841        0.1182389153E-02 after   1711 steps, step:  0.13534E-03
 mylbfgs> Energy and RMS force=    -147.3409881        0.1072029045E-02 after   1712 steps, step:  0.11608E-02
 mylbfgs> Energy and RMS force=    -147.3409895        0.1436028570E-02 after   1713 steps, step:  0.11672E-02
 mylbfgs> Energy and RMS force=    -147.3409911        0.1187183975E-02 after   1714 steps, step:  0.95057E-03
 mylbfgs> Energy and RMS force=    -147.3409945        0.1864974014E-02 after   1715 steps, step:  0.38111E-02
 mylbfgs> Energy and RMS force=    -147.3409960        0.1514492845E-02 after   1716 steps, step:  0.15865E-02
 mylbfgs> Energy and RMS force=    -147.3409971        0.8259216760E-03 after   1717 steps, step:  0.57506E-03
 mylbfgs> Energy and RMS force=    -147.3409986        0.6489755908E-03 after   1718 steps, step:  0.15862E-03
 mylbfgs> Energy and RMS force=    -147.3410002        0.9442518979E-03 after   1719 steps, step:  0.76511E-03
 mylbfgs> Energy and RMS force=    -147.3410027        0.1197038349E-02 after   1720 steps, step:  0.16312E-02
 mylbfgs> Energy and RMS force=    -147.3410029        0.2830132811E-02 after   1721 steps, step:  0.46565E-02
 mylbfgs> Energy and RMS force=    -147.3410067        0.7673713018E-03 after   1722 steps, step:  0.64788E-03
 mylbfgs> Energy and RMS force=    -147.3410077        0.6951181572E-03 after   1723 steps, step:  0.15083E-03
 mylbfgs> Energy and RMS force=    -147.3410092        0.9167352901E-03 after   1724 steps, step:  0.86016E-03
 mylbfgs> Energy and RMS force=    -147.3410107        0.1974367315E-02 after   1725 steps, step:  0.15845E-02
 mylbfgs> Energy and RMS force=    -147.3410129        0.9625685081E-03 after   1726 steps, step:  0.12117E-02
 mylbfgs> Energy and RMS force=    -147.3410145        0.7339806185E-03 after   1727 steps, step:  0.99934E-03
 mylbfgs> Energy and RMS force=    -147.3410159        0.9003437461E-03 after   1728 steps, step:  0.98457E-03
 mylbfgs> Energy and RMS force=    -147.3410176        0.1635474379E-02 after   1729 steps, step:  0.17944E-02
 mylbfgs> Energy and RMS force=    -147.3410197        0.9903923827E-03 after   1730 steps, step:  0.12533E-02
 mylbfgs> Energy and RMS force=    -147.3410216        0.8119817516E-03 after   1731 steps, step:  0.91738E-03
 mylbfgs> Energy and RMS force=    -147.3410235        0.1293945686E-02 after   1732 steps, step:  0.13753E-02
 mylbfgs> Energy and RMS force=    -147.3410252        0.1199507207E-02 after   1733 steps, step:  0.11740E-02
 mylbfgs> Energy and RMS force=    -147.3410268        0.9417473772E-03 after   1734 steps, step:  0.77764E-03
 mylbfgs> Energy and RMS force=    -147.3410296        0.1415214907E-02 after   1735 steps, step:  0.22423E-02
 mylbfgs> Energy and RMS force=    -147.3410312        0.1524688510E-02 after   1736 steps, step:  0.15802E-02
 mylbfgs> Energy and RMS force=    -147.3410326        0.1075345878E-02 after   1737 steps, step:  0.37060E-03
 mylbfgs> Energy and RMS force=    -147.3410359        0.9037888467E-03 after   1738 steps, step:  0.19406E-02
 mylbfgs> Energy and RMS force=    -147.3410373        0.1166702853E-02 after   1739 steps, step:  0.12678E-02
 mylbfgs> Energy and RMS force=    -147.3410398        0.1039218870E-02 after   1740 steps, step:  0.21779E-02
 mylbfgs> Energy and RMS force=    -147.3410418        0.2669175132E-02 after   1741 steps, step:  0.32938E-02
 mylbfgs> Energy and RMS force=    -147.3410452        0.8581914331E-03 after   1742 steps, step:  0.12490E-02
 mylbfgs> Energy and RMS force=    -147.3410465        0.7107899757E-03 after   1743 steps, step:  0.12160E-03
 mylbfgs> Energy and RMS force=    -147.3410482        0.8843083142E-03 after   1744 steps, step:  0.69215E-03
 mylbfgs> Energy and RMS force=    -147.3410494        0.2501238138E-02 after   1745 steps, step:  0.21750E-02
 mylbfgs> Energy and RMS force=    -147.3410522        0.1040041708E-02 after   1746 steps, step:  0.87454E-03
 mylbfgs> Energy and RMS force=    -147.3410539        0.7347807937E-03 after   1747 steps, step:  0.12676E-02
 mylbfgs> Energy and RMS force=    -147.3410554        0.8692632907E-03 after   1748 steps, step:  0.15131E-02
 mylbfgs> Energy and RMS force=    -147.3410579        0.1169894183E-02 after   1749 steps, step:  0.20733E-02
 mylbfgs> Energy and RMS force=    -147.3410595        0.2216347330E-02 after   1750 steps, step:  0.43353E-02
 mylbfgs> Energy and RMS force=    -147.3410625        0.8188421965E-03 after   1751 steps, step:  0.57682E-03
 mylbfgs> Energy and RMS force=    -147.3410638        0.8584494493E-03 after   1752 steps, step:  0.31950E-03
 mylbfgs> Energy and RMS force=    -147.3410658        0.1048318303E-02 after   1753 steps, step:  0.85365E-03
 mylbfgs> Energy and RMS force=    -147.3410663        0.3115315675E-02 after   1754 steps, step:  0.28421E-02
 mylbfgs> Energy and RMS force=    -147.3410700        0.1019981322E-02 after   1755 steps, step:  0.98822E-03
 mylbfgs> Energy and RMS force=    -147.3410714        0.7743306879E-03 after   1756 steps, step:  0.12402E-02
 mylbfgs> Energy and RMS force=    -147.3410735        0.1073701804E-02 after   1757 steps, step:  0.24302E-02
 mylbfgs> Energy and RMS force=    -147.3410765        0.1293870724E-02 after   1758 steps, step:  0.27722E-02
 mylbfgs> Energy and RMS force=    -147.3410737        0.4660781883E-02 after   1759 steps, step:  0.56557E-02
 mylbfgs> Energy and RMS force=    -147.3410814        0.9961854779E-03 after   1760 steps, step:  0.15355E-02
 mylbfgs> Energy and RMS force=    -147.3410825        0.7803656890E-03 after   1761 steps, step:  0.44524E-03
 mylbfgs> Energy and RMS force=    -147.3410850        0.1107121648E-02 after   1762 steps, step:  0.45330E-03
 mylbfgs> Energy and RMS force=    -147.3410880        0.1515390794E-02 after   1763 steps, step:  0.20312E-02
 mylbfgs> Energy and RMS force=    -147.3410904        0.2589664484E-02 after   1764 steps, step:  0.54008E-02
 mylbfgs> Energy and RMS force=    -147.3410941        0.1021451646E-02 after   1765 steps, step:  0.15808E-02
 mylbfgs> Energy and RMS force=    -147.3410959        0.9909953987E-03 after   1766 steps, step:  0.15462E-02
 mylbfgs> Energy and RMS force=    -147.3410980        0.1200878411E-02 after   1767 steps, step:  0.19309E-02
 mylbfgs> Energy and RMS force=    -147.3411011        0.1971403094E-02 after   1768 steps, step:  0.37168E-02
 mylbfgs> Energy and RMS force=    -147.3411042        0.1351085450E-02 after   1769 steps, step:  0.30515E-02
 mylbfgs> Energy and RMS force=    -147.3411063        0.8831744421E-03 after   1770 steps, step:  0.25013E-03
 mylbfgs> Energy and RMS force=    -147.3411088        0.1210806389E-02 after   1771 steps, step:  0.70148E-03
 mylbfgs> Energy and RMS force=    -147.3411103        0.1725093737E-02 after   1772 steps, step:  0.13131E-02
 mylbfgs> Energy and RMS force=    -147.3411122        0.1261879961E-02 after   1773 steps, step:  0.13463E-02
 mylbfgs> Energy and RMS force=    -147.3411157        0.9357556681E-03 after   1774 steps, step:  0.41291E-02
 mylbfgs> Energy and RMS force=    -147.3411169        0.1337046431E-02 after   1775 steps, step:  0.18612E-02
 mylbfgs> Energy and RMS force=    -147.3411185        0.1113067504E-02 after   1776 steps, step:  0.11082E-02
 mylbfgs> Energy and RMS force=    -147.3411214        0.1606502217E-02 after   1777 steps, step:  0.25621E-02
 mylbfgs> Energy and RMS force=    -147.3411230        0.1464562791E-02 after   1778 steps, step:  0.12767E-02
 mylbfgs> Energy and RMS force=    -147.3411242        0.8955832782E-03 after   1779 steps, step:  0.41699E-03
 mylbfgs> Energy and RMS force=    -147.3411263        0.7747722931E-03 after   1780 steps, step:  0.61777E-03
 mylbfgs> Energy and RMS force=    -147.3411281        0.9912372785E-03 after   1781 steps, step:  0.19275E-02
 mylbfgs> Energy and RMS force=    -147.3411291        0.2594556725E-02 after   1782 steps, step:  0.39489E-02
 mylbfgs> Energy and RMS force=    -147.3411319        0.8898884896E-03 after   1783 steps, step:  0.15857E-02
 mylbfgs> Energy and RMS force=    -147.3411330        0.6885723541E-03 after   1784 steps, step:  0.83097E-03
 mylbfgs> Energy and RMS force=    -147.3411346        0.9105454664E-03 after   1785 steps, step:  0.13761E-02
 mylbfgs> Energy and RMS force=    -147.3411367        0.1117779713E-02 after   1786 steps, step:  0.17258E-02
 mylbfgs> Energy and RMS force=    -147.3411371        0.2983373009E-02 after   1787 steps, step:  0.45704E-02
 mylbfgs> Energy and RMS force=    -147.3411412        0.8569073791E-03 after   1788 steps, step:  0.66110E-03
 mylbfgs> Energy and RMS force=    -147.3411424        0.8002973066E-03 after   1789 steps, step:  0.94841E-04
 mylbfgs> Energy and RMS force=    -147.3411445        0.1014777022E-02 after   1790 steps, step:  0.11976E-02
 mylbfgs> Energy and RMS force=    -147.3411475        0.1402599851E-02 after   1791 steps, step:  0.27202E-02
 mylbfgs> Energy and RMS force=    -147.3411482        0.2631548108E-02 after   1792 steps, step:  0.56646E-02
 mylbfgs> Energy and RMS force=    -147.3411516        0.7620944467E-03 after   1793 steps, step:  0.62660E-03
 mylbfgs> Energy and RMS force=    -147.3411525        0.7108512391E-03 after   1794 steps, step:  0.19390E-03
 mylbfgs> Energy and RMS force=    -147.3411541        0.9684415702E-03 after   1795 steps, step:  0.11695E-02
 mylbfgs> Energy and RMS force=    -147.3411551        0.2248810361E-02 after   1796 steps, step:  0.20955E-02
 mylbfgs> Energy and RMS force=    -147.3411572        0.8869813753E-03 after   1797 steps, step:  0.80335E-03
 mylbfgs> Energy and RMS force=    -147.3411582        0.6472063162E-03 after   1798 steps, step:  0.60110E-03
 mylbfgs> Energy and RMS force=    -147.3411591        0.7496143763E-03 after   1799 steps, step:  0.75950E-03
 mylbfgs> Energy and RMS force=    -147.3411606        0.9523106021E-03 after   1800 steps, step:  0.12195E-02
 mylbfgs> Energy and RMS force=    -147.3411614        0.1700197382E-02 after   1801 steps, step:  0.22894E-02
 mylbfgs> Energy and RMS force=    -147.3411630        0.6629761588E-03 after   1802 steps, step:  0.10694E-03
 mylbfgs> Energy and RMS force=    -147.3411638        0.6852411016E-03 after   1803 steps, step:  0.14546E-03
 mylbfgs> Energy and RMS force=    -147.3411649        0.8904423413E-03 after   1804 steps, step:  0.66974E-03
 mylbfgs> Energy and RMS force=    -147.3411665        0.1577322602E-02 after   1805 steps, step:  0.17381E-02
 mylbfgs> Energy and RMS force=    -147.3411683        0.9212972364E-03 after   1806 steps, step:  0.18386E-02
 mylbfgs> Energy and RMS force=    -147.3411694        0.6825489729E-03 after   1807 steps, step:  0.85846E-03
 mylbfgs> Energy and RMS force=    -147.3411709        0.1020484104E-02 after   1808 steps, step:  0.12913E-02
 mylbfgs> Energy and RMS force=    -147.3411720        0.1247188637E-02 after   1809 steps, step:  0.11779E-02
 mylbfgs> Energy and RMS force=    -147.3411733        0.9537784428E-03 after   1810 steps, step:  0.74698E-03
 mylbfgs> Energy and RMS force=    -147.3411753        0.1202906171E-02 after   1811 steps, step:  0.18874E-02
 mylbfgs> Energy and RMS force=    -147.3411761        0.1242156392E-02 after   1812 steps, step:  0.11809E-02
 mylbfgs> Energy and RMS force=    -147.3411769        0.8205460932E-03 after   1813 steps, step:  0.67248E-04
 mylbfgs> Energy and RMS force=    -147.3411787        0.6955371996E-03 after   1814 steps, step:  0.10664E-02
 mylbfgs> Energy and RMS force=    -147.3411798        0.8112918804E-03 after   1815 steps, step:  0.12043E-02
 mylbfgs> Energy and RMS force=    -147.3411809        0.2246212126E-02 after   1816 steps, step:  0.26178E-02
 mylbfgs> Energy and RMS force=    -147.3411831        0.7969771607E-03 after   1817 steps, step:  0.14567E-02
 mylbfgs> Energy and RMS force=    -147.3411842        0.6448731612E-03 after   1818 steps, step:  0.46847E-03
 mylbfgs> Energy and RMS force=    -147.3411855        0.8170703470E-03 after   1819 steps, step:  0.86040E-03
 mylbfgs> Energy and RMS force=    -147.3411875        0.1012290313E-02 after   1820 steps, step:  0.16652E-02
 mylbfgs> Energy and RMS force=    -147.3411865        0.3108784007E-02 after   1821 steps, step:  0.41133E-02
 mylbfgs> Energy and RMS force=    -147.3411903        0.6427710709E-03 after   1822 steps, step:  0.93464E-03
 mylbfgs> Energy and RMS force=    -147.3411908        0.5612352388E-03 after   1823 steps, step:  0.69292E-04
 mylbfgs> Energy and RMS force=    -147.3411921        0.7451350304E-03 after   1824 steps, step:  0.66293E-03
 mylbfgs> Energy and RMS force=    -147.3411933        0.1478535747E-02 after   1825 steps, step:  0.14185E-02
 mylbfgs> Energy and RMS force=    -147.3411948        0.8325330962E-03 after   1826 steps, step:  0.14362E-02
 mylbfgs> Energy and RMS force=    -147.3411960        0.6429887838E-03 after   1827 steps, step:  0.12365E-02
 mylbfgs> Energy and RMS force=    -147.3411971        0.9108604457E-03 after   1828 steps, step:  0.14927E-02
 mylbfgs> Energy and RMS force=    -147.3411982        0.1081083602E-02 after   1829 steps, step:  0.14574E-02
 mylbfgs> Energy and RMS force=    -147.3411993        0.7652760389E-03 after   1830 steps, step:  0.53451E-03
 mylbfgs> Energy and RMS force=    -147.3412008        0.8598330972E-03 after   1831 steps, step:  0.90902E-03
 mylbfgs> Energy and RMS force=    -147.3412017        0.1181037439E-02 after   1832 steps, step:  0.71110E-03
 mylbfgs> Energy and RMS force=    -147.3412027        0.9201751317E-03 after   1833 steps, step:  0.45193E-03
 mylbfgs> Energy and RMS force=    -147.3412053        0.8185842398E-03 after   1834 steps, step:  0.24180E-02
 mylbfgs> Energy and RMS force=    -147.3412062        0.1388321181E-02 after   1835 steps, step:  0.13674E-02
 mylbfgs> Energy and RMS force=    -147.3412073        0.9508600650E-03 after   1836 steps, step:  0.69231E-03
 mylbfgs> Energy and RMS force=    -147.3412098        0.8205719399E-03 after   1837 steps, step:  0.21853E-02
 mylbfgs> Energy and RMS force=    -147.3412112        0.1032546403E-02 after   1838 steps, step:  0.13420E-02
 mylbfgs> Energy and RMS force=    -147.3412135        0.1431216682E-02 after   1839 steps, step:  0.34573E-02
 mylbfgs> Energy and RMS force=    -147.3412158        0.9912856835E-03 after   1840 steps, step:  0.15557E-02
 mylbfgs> Energy and RMS force=    -147.3412178        0.1010223333E-02 after   1841 steps, step:  0.11370E-02
 mylbfgs> Energy and RMS force=    -147.3412200        0.1486072077E-02 after   1842 steps, step:  0.21279E-02
 mylbfgs> Energy and RMS force=    -147.3412224        0.1300092891E-02 after   1843 steps, step:  0.29360E-02
 mylbfgs> Energy and RMS force=    -147.3412245        0.9931254544E-03 after   1844 steps, step:  0.15231E-02
 mylbfgs> Energy and RMS force=    -147.3412277        0.1341022358E-02 after   1845 steps, step:  0.37388E-02
 mylbfgs> Energy and RMS force=    -147.3412295        0.1584366078E-02 after   1846 steps, step:  0.23232E-02
 mylbfgs> Energy and RMS force=    -147.3412313        0.1140670723E-02 after   1847 steps, step:  0.76586E-03
 mylbfgs> Energy and RMS force=    -147.3412346        0.1130603621E-02 after   1848 steps, step:  0.29530E-02
 mylbfgs> Energy and RMS force=    -147.3412360        0.1409560943E-02 after   1849 steps, step:  0.16343E-02
 mylbfgs> Energy and RMS force=    -147.3412375        0.1124411996E-02 after   1850 steps, step:  0.12304E-02
 mylbfgs> Energy and RMS force=    -147.3412408        0.1289780412E-02 after   1851 steps, step:  0.42972E-02
 mylbfgs> Energy and RMS force=    -147.3412419        0.1725551228E-02 after   1852 steps, step:  0.22169E-02
 mylbfgs> Energy and RMS force=    -147.3412433        0.1032497711E-02 after   1853 steps, step:  0.15477E-03
 mylbfgs> Energy and RMS force=    -147.3412458        0.9050652939E-03 after   1854 steps, step:  0.89602E-03
 mylbfgs> Energy and RMS force=    -147.3412477        0.1187065235E-02 after   1855 steps, step:  0.17809E-02
 mylbfgs> Energy and RMS force=    -147.3412516        0.1290968520E-02 after   1856 steps, step:  0.40061E-02
 mylbfgs> Energy and RMS force=    -147.3412411        0.6849817312E-02 after   1857 steps, step:  0.88048E-02
 mylbfgs> Energy and RMS force=    -147.3412569        0.1144556454E-02 after   1858 steps, step:  0.19205E-02
 mylbfgs> Energy and RMS force=    -147.3412584        0.8687215724E-03 after   1859 steps, step:  0.46368E-03
 mylbfgs> Energy and RMS force=    -147.3412628        0.1212410283E-02 after   1860 steps, step:  0.35428E-02
 mylbfgs> Energy and RMS force=    -147.3412665        0.1485231981E-02 after   1861 steps, step:  0.41218E-02
 mylbfgs> Energy and RMS force=    -147.3412694        0.2413640485E-02 after   1862 steps, step:  0.89005E-02
 mylbfgs> Energy and RMS force=    -147.3412736        0.1019514087E-02 after   1863 steps, step:  0.24052E-03
 mylbfgs> Energy and RMS force=    -147.3412757        0.1132697647E-02 after   1864 steps, step:  0.20654E-03
 mylbfgs> Energy and RMS force=    -147.3412788        0.1497698565E-02 after   1865 steps, step:  0.21035E-02
 mylbfgs> Energy and RMS force=    -147.3412801        0.3461574142E-02 after   1866 steps, step:  0.61866E-02
 mylbfgs> Energy and RMS force=    -147.3412847        0.1168812801E-02 after   1867 steps, step:  0.12725E-02
 mylbfgs> Energy and RMS force=    -147.3412865        0.8439134866E-03 after   1868 steps, step:  0.19114E-02
 mylbfgs> Energy and RMS force=    -147.3412883        0.1079671051E-02 after   1869 steps, step:  0.28897E-02
 mylbfgs> Energy and RMS force=    -147.3412912        0.1217870638E-02 after   1870 steps, step:  0.35851E-02
 mylbfgs> Energy and RMS force=    -147.3412894        0.4300424265E-02 after   1871 steps, step:  0.69734E-02
 mylbfgs> Energy and RMS force=    -147.3412958        0.9649432166E-03 after   1872 steps, step:  0.13795E-02
 mylbfgs> Energy and RMS force=    -147.3412968        0.7061784207E-03 after   1873 steps, step:  0.65227E-03
 mylbfgs> Energy and RMS force=    -147.3412989        0.9853582398E-03 after   1874 steps, step:  0.37610E-03
 mylbfgs> Energy and RMS force=    -147.3413014        0.1225367084E-02 after   1875 steps, step:  0.19773E-02
 mylbfgs> Energy and RMS force=    -147.3413004        0.4020164278E-02 after   1876 steps, step:  0.69627E-02
 mylbfgs> Energy and RMS force=    -147.3413064        0.9736114956E-03 after   1877 steps, step:  0.37324E-03
 mylbfgs> Energy and RMS force=    -147.3413076        0.7695225973E-03 after   1878 steps, step:  0.10530E-02
 mylbfgs> Energy and RMS force=    -147.3413096        0.1032493094E-02 after   1879 steps, step:  0.28516E-02
 mylbfgs> Energy and RMS force=    -147.3413120        0.1494984787E-02 after   1880 steps, step:  0.28561E-02
 mylbfgs> Energy and RMS force=    -147.3413147        0.1281106495E-02 after   1881 steps, step:  0.44253E-02
 mylbfgs> Energy and RMS force=    -147.3413168        0.8491431844E-03 after   1882 steps, step:  0.51664E-03
 mylbfgs> Energy and RMS force=    -147.3413191        0.1095704865E-02 after   1883 steps, step:  0.44528E-03
 mylbfgs> Energy and RMS force=    -147.3413206        0.1389527440E-02 after   1884 steps, step:  0.11843E-02
 mylbfgs> Energy and RMS force=    -147.3413225        0.1036513578E-02 after   1885 steps, step:  0.18992E-02
 mylbfgs> Energy and RMS force=    -147.3413249        0.1483299853E-02 after   1886 steps, step:  0.43801E-02
 mylbfgs> Energy and RMS force=    -147.3413266        0.1206668273E-02 after   1887 steps, step:  0.24567E-02
 mylbfgs> Energy and RMS force=    -147.3413278        0.1023979788E-02 after   1888 steps, step:  0.40234E-03
 mylbfgs> Energy and RMS force=    -147.3413307        0.1542717065E-02 after   1889 steps, step:  0.18029E-02
 mylbfgs> Energy and RMS force=    -147.3413322        0.1467270775E-02 after   1890 steps, step:  0.16492E-02
 mylbfgs> Energy and RMS force=    -147.3413333        0.9407305237E-03 after   1891 steps, step:  0.74202E-04
 mylbfgs> Energy and RMS force=    -147.3413354        0.6803923678E-03 after   1892 steps, step:  0.13332E-02
 mylbfgs> Energy and RMS force=    -147.3413369        0.9068703706E-03 after   1893 steps, step:  0.19049E-02
 mylbfgs> Energy and RMS force=    -147.3413379        0.2463551929E-02 after   1894 steps, step:  0.36975E-02
 mylbfgs> Energy and RMS force=    -147.3413405        0.8826334851E-03 after   1895 steps, step:  0.13048E-02
 mylbfgs> Energy and RMS force=    -147.3413416        0.6838993563E-03 after   1896 steps, step:  0.46320E-03
 mylbfgs> Energy and RMS force=    -147.3413431        0.8778211962E-03 after   1897 steps, step:  0.97627E-03
 mylbfgs> Energy and RMS force=    -147.3413451        0.9819447756E-03 after   1898 steps, step:  0.16887E-02
 mylbfgs> Energy and RMS force=    -147.3413438        0.3321217916E-02 after   1899 steps, step:  0.41250E-02
 mylbfgs> Energy and RMS force=    -147.3413482        0.7076543660E-03 after   1900 steps, step:  0.77845E-03
 mylbfgs> Energy and RMS force=    -147.3413488        0.6053820917E-03 after   1901 steps, step:  0.14544E-03
 mylbfgs> Energy and RMS force=    -147.3413505        0.8911654655E-03 after   1902 steps, step:  0.13056E-02
 mylbfgs> Energy and RMS force=    -147.3413518        0.1832983849E-02 after   1903 steps, step:  0.22634E-02
 mylbfgs> Energy and RMS force=    -147.3413536        0.9358386087E-03 after   1904 steps, step:  0.13135E-02
 mylbfgs> Energy and RMS force=    -147.3413550        0.7034201701E-03 after   1905 steps, step:  0.13981E-02
 mylbfgs> Energy and RMS force=    -147.3413561        0.8491729638E-03 after   1906 steps, step:  0.12162E-02
 mylbfgs> Energy and RMS force=    -147.3413575        0.1631060349E-02 after   1907 steps, step:  0.23857E-02
 mylbfgs> Energy and RMS force=    -147.3413592        0.8924721452E-03 after   1908 steps, step:  0.10851E-02
 mylbfgs> Energy and RMS force=    -147.3413606        0.7556396213E-03 after   1909 steps, step:  0.79741E-03
 mylbfgs> Energy and RMS force=    -147.3413620        0.8916346508E-03 after   1910 steps, step:  0.11055E-02
 mylbfgs> Energy and RMS force=    -147.3413632        0.1849857623E-02 after   1911 steps, step:  0.24163E-02
 mylbfgs> Energy and RMS force=    -147.3413650        0.8939220817E-03 after   1912 steps, step:  0.10124E-02
 mylbfgs> Energy and RMS force=    -147.3413664        0.7535117699E-03 after   1913 steps, step:  0.11404E-02
 mylbfgs> Energy and RMS force=    -147.3413677        0.8600219842E-03 after   1914 steps, step:  0.14082E-02
 mylbfgs> Energy and RMS force=    -147.3413694        0.1418591021E-02 after   1915 steps, step:  0.22844E-02
 mylbfgs> Energy and RMS force=    -147.3413714        0.9791320600E-03 after   1916 steps, step:  0.27552E-02
 mylbfgs> Energy and RMS force=    -147.3413727        0.7143882373E-03 after   1917 steps, step:  0.62756E-03
 mylbfgs> Energy and RMS force=    -147.3413745        0.1055668703E-02 after   1918 steps, step:  0.12336E-02
 mylbfgs> Energy and RMS force=    -147.3413757        0.1341524166E-02 after   1919 steps, step:  0.16772E-02
 mylbfgs> Energy and RMS force=    -147.3413769        0.9119032337E-03 after   1920 steps, step:  0.91295E-03
 mylbfgs> Energy and RMS force=    -147.3413787        0.7941691717E-03 after   1921 steps, step:  0.27749E-02
 mylbfgs> Energy and RMS force=    -147.3413795        0.9623164606E-03 after   1922 steps, step:  0.11276E-02
 mylbfgs> Energy and RMS force=    -147.3413805        0.8751853041E-03 after   1923 steps, step:  0.93496E-03
 mylbfgs> Energy and RMS force=    -147.3413817        0.2047777391E-02 after   1924 steps, step:  0.27450E-02
 mylbfgs> Energy and RMS force=    -147.3413833        0.7023987623E-03 after   1925 steps, step:  0.79352E-03
 mylbfgs> Energy and RMS force=    -147.3413838        0.5277066139E-03 after   1926 steps, step:  0.35505E-03
 mylbfgs> Energy and RMS force=    -147.3413851        0.6488077344E-03 after   1927 steps, step:  0.35692E-03
 mylbfgs> Energy and RMS force=    -147.3413853        0.1803939073E-02 after   1928 steps, step:  0.23215E-02
 mylbfgs> Energy and RMS force=    -147.3413865        0.6567716213E-03 after   1929 steps, step:  0.16667E-03
 mylbfgs> Energy and RMS force=    -147.3413870        0.4820601377E-03 after   1930 steps, step:  0.72197E-03
 mylbfgs> Energy and RMS force=    -147.3413878        0.6606775646E-03 after   1931 steps, step:  0.12775E-02
 mylbfgs> Energy and RMS force=    -147.3413888        0.7449058051E-03 after   1932 steps, step:  0.12715E-02
 mylbfgs> Energy and RMS force=    -147.3413882        0.2699586306E-02 after   1933 steps, step:  0.32278E-02
 mylbfgs> Energy and RMS force=    -147.3413907        0.6202881924E-03 after   1934 steps, step:  0.76609E-03
 mylbfgs> Energy and RMS force=    -147.3413912        0.4264818315E-03 after   1935 steps, step:  0.27546E-03
 mylbfgs> Energy and RMS force=    -147.3413919        0.5653411245E-03 after   1936 steps, step:  0.37924E-03
 mylbfgs> Energy and RMS force=    -147.3413928        0.6983122371E-03 after   1937 steps, step:  0.94793E-03
 mylbfgs> Energy and RMS force=    -147.3413930        0.1800230976E-02 after   1938 steps, step:  0.32169E-02
 mylbfgs> Energy and RMS force=    -147.3413945        0.4989500143E-03 after   1939 steps, step:  0.12699E-03
 mylbfgs> Energy and RMS force=    -147.3413949        0.4713335629E-03 after   1940 steps, step:  0.18435E-03
 mylbfgs> Energy and RMS force=    -147.3413956        0.6114197986E-03 after   1941 steps, step:  0.76046E-03
 mylbfgs> Energy and RMS force=    -147.3413961        0.1621730144E-02 after   1942 steps, step:  0.16594E-02
 mylbfgs> Energy and RMS force=    -147.3413972        0.6463449559E-03 after   1943 steps, step:  0.54231E-03
 mylbfgs> Energy and RMS force=    -147.3413978        0.4901363728E-03 after   1944 steps, step:  0.57641E-03
 mylbfgs> Energy and RMS force=    -147.3413984        0.6017433765E-03 after   1945 steps, step:  0.89609E-03
 mylbfgs> Energy and RMS force=    -147.3413995        0.7092778945E-03 after   1946 steps, step:  0.14444E-02
 mylbfgs> Energy and RMS force=    -147.3413986        0.2657544341E-02 after   1947 steps, step:  0.36752E-02
 mylbfgs> Energy and RMS force=    -147.3414012        0.5544021134E-03 after   1948 steps, step:  0.87322E-03
 mylbfgs> Energy and RMS force=    -147.3414015        0.4591958710E-03 after   1949 steps, step:  0.78051E-04
 mylbfgs> Energy and RMS force=    -147.3414024        0.6066478712E-03 after   1950 steps, step:  0.66008E-03
 mylbfgs> Energy and RMS force=    -147.3414035        0.7726603508E-03 after   1951 steps, step:  0.13540E-02
 mylbfgs> Energy and RMS force=    -147.3414033        0.2156169673E-02 after   1952 steps, step:  0.32219E-02
 mylbfgs> Energy and RMS force=    -147.3414052        0.5251736264E-03 after   1953 steps, step:  0.30325E-03
 mylbfgs> Energy and RMS force=    -147.3414056        0.4465993250E-03 after   1954 steps, step:  0.18229E-03
 mylbfgs> Energy and RMS force=    -147.3414063        0.6013558585E-03 after   1955 steps, step:  0.81224E-03
 mylbfgs> Energy and RMS force=    -147.3414072        0.1043980562E-02 after   1956 steps, step:  0.14345E-02
 mylbfgs> Energy and RMS force=    -147.3414082        0.6902950384E-03 after   1957 steps, step:  0.14528E-02
 mylbfgs> Energy and RMS force=    -147.3414091        0.5561788680E-03 after   1958 steps, step:  0.10031E-02
 mylbfgs> Energy and RMS force=    -147.3414100        0.9970075195E-03 after   1959 steps, step:  0.15531E-02
 mylbfgs> Energy and RMS force=    -147.3414108        0.7480458613E-03 after   1960 steps, step:  0.65124E-03
 mylbfgs> Energy and RMS force=    -147.3414115        0.6342448660E-03 after   1961 steps, step:  0.48836E-03
 mylbfgs> Energy and RMS force=    -147.3414125        0.7349633926E-03 after   1962 steps, step:  0.13983E-02
 mylbfgs> Energy and RMS force=    -147.3414131        0.1053440835E-02 after   1963 steps, step:  0.12641E-02
 mylbfgs> Energy and RMS force=    -147.3414137        0.6343268614E-03 after   1964 steps, step:  0.41108E-03
 mylbfgs> Energy and RMS force=    -147.3414145        0.5165695869E-03 after   1965 steps, step:  0.90824E-03
 mylbfgs> Energy and RMS force=    -147.3414150        0.5329867575E-03 after   1966 steps, step:  0.63661E-03
 mylbfgs> Energy and RMS force=    -147.3414156        0.1149399120E-02 after   1967 steps, step:  0.15202E-02
 mylbfgs> Energy and RMS force=    -147.3414164        0.5120692616E-03 after   1968 steps, step:  0.66217E-03
 mylbfgs> Energy and RMS force=    -147.3414168        0.4497551000E-03 after   1969 steps, step:  0.18229E-03
 mylbfgs> Energy and RMS force=    -147.3414175        0.6046481605E-03 after   1970 steps, step:  0.56949E-03
 mylbfgs> Energy and RMS force=    -147.3414179        0.1279301411E-02 after   1971 steps, step:  0.11770E-02
 mylbfgs> Energy and RMS force=    -147.3414186        0.6157380169E-03 after   1972 steps, step:  0.26900E-03
 mylbfgs> Energy and RMS force=    -147.3414192        0.4903439129E-03 after   1973 steps, step:  0.72752E-03
 mylbfgs> Energy and RMS force=    -147.3414198        0.5905748817E-03 after   1974 steps, step:  0.87167E-03
 mylbfgs> Energy and RMS force=    -147.3414208        0.6144586844E-03 after   1975 steps, step:  0.14477E-02
 mylbfgs> Energy and RMS force=    -147.3414194        0.2925293266E-02 after   1976 steps, step:  0.28723E-02
 mylbfgs> Energy and RMS force=    -147.3414222        0.5420971384E-03 after   1977 steps, step:  0.63727E-03
 mylbfgs> Energy and RMS force=    -147.3414225        0.3704102472E-03 after   1978 steps, step:  0.66889E-04
 mylbfgs> Energy and RMS force=    -147.3414231        0.4651082551E-03 after   1979 steps, step:  0.56320E-03
 mylbfgs> Energy and RMS force=    -147.3414238        0.5842327362E-03 after   1980 steps, step:  0.94227E-03
 mylbfgs> Energy and RMS force=    -147.3414236        0.1780616168E-02 after   1981 steps, step:  0.26211E-02
 mylbfgs> Energy and RMS force=    -147.3414249        0.3896668646E-03 after   1982 steps, step:  0.49428E-03
 mylbfgs> Energy and RMS force=    -147.3414251        0.3503427789E-03 after   1983 steps, step:  0.50182E-04
 mylbfgs> Energy and RMS force=    -147.3414256        0.4701206694E-03 after   1984 steps, step:  0.50533E-03
 mylbfgs> Energy and RMS force=    -147.3414261        0.1047305618E-02 after   1985 steps, step:  0.85710E-03
 mylbfgs> Energy and RMS force=    -147.3414267        0.4971936740E-03 after   1986 steps, step:  0.78403E-03
 mylbfgs> Energy and RMS force=    -147.3414271        0.3855427458E-03 after   1987 steps, step:  0.62441E-03
 mylbfgs> Energy and RMS force=    -147.3414275        0.4901425639E-03 after   1988 steps, step:  0.72711E-03
 mylbfgs> Energy and RMS force=    -147.3414280        0.8634992019E-03 after   1989 steps, step:  0.12452E-02
 mylbfgs> Energy and RMS force=    -147.3414287        0.5567573736E-03 after   1990 steps, step:  0.79624E-03
 mylbfgs> Energy and RMS force=    -147.3414293        0.4626658365E-03 after   1991 steps, step:  0.72157E-03
 mylbfgs> Energy and RMS force=    -147.3414298        0.7690507050E-03 after   1992 steps, step:  0.73716E-03
 mylbfgs> Energy and RMS force=    -147.3414302        0.5000541796E-03 after   1993 steps, step:  0.44325E-03
 mylbfgs> Energy and RMS force=    -147.3414307        0.4570415039E-03 after   1994 steps, step:  0.51148E-03
 mylbfgs> Energy and RMS force=    -147.3414313        0.5928952554E-03 after   1995 steps, step:  0.90577E-03
 mylbfgs> Energy and RMS force=    -147.3414317        0.8757339152E-03 after   1996 steps, step:  0.12667E-02
 mylbfgs> Energy and RMS force=    -147.3414322        0.5394397928E-03 after   1997 steps, step:  0.42759E-03
 mylbfgs> Energy and RMS force=    -147.3414329        0.5278794379E-03 after   1998 steps, step:  0.80381E-03
 mylbfgs> Energy and RMS force=    -147.3414335        0.6095178020E-03 after   1999 steps, step:  0.71945E-03
 mylbfgs> Energy and RMS force=    -147.3414342        0.1290911594E-02 after   2000 steps, step:  0.20085E-02
 mylbfgs> Energy and RMS force=    -147.3414351        0.6103344941E-03 after   2001 steps, step:  0.78565E-03
 mylbfgs> Energy and RMS force=    -147.3414358        0.5571142583E-03 after   2002 steps, step:  0.55431E-03
 mylbfgs> Energy and RMS force=    -147.3414365        0.6439619665E-03 after   2003 steps, step:  0.10513E-02
 mylbfgs> Energy and RMS force=    -147.3414368        0.1523432816E-02 after   2004 steps, step:  0.19821E-02
 mylbfgs> Energy and RMS force=    -147.3414377        0.5999332303E-03 after   2005 steps, step:  0.20256E-03
 mylbfgs> Energy and RMS force=    -147.3414382        0.4273724835E-03 after   2006 steps, step:  0.47090E-03
 mylbfgs> Energy and RMS force=    -147.3414387        0.5380890826E-03 after   2007 steps, step:  0.82971E-03
 mylbfgs> Energy and RMS force=    -147.3414395        0.5621044986E-03 after   2008 steps, step:  0.11065E-02
 mylbfgs> Energy and RMS force=    -147.3414383        0.2700855606E-02 after   2009 steps, step:  0.30325E-02
 mylbfgs> Energy and RMS force=    -147.3414407        0.4632305709E-03 after   2010 steps, step:  0.57178E-03
 mylbfgs> Energy and RMS force=    -147.3414410        0.3474145400E-03 after   2011 steps, step:  0.40090E-04
 mylbfgs> Energy and RMS force=    -147.3414415        0.4324902545E-03 after   2012 steps, step:  0.65693E-03
 mylbfgs> Energy and RMS force=    -147.3414417        0.1145607094E-02 after   2013 steps, step:  0.94583E-03
 mylbfgs> Energy and RMS force=    -147.3414423        0.4770063132E-03 after   2014 steps, step:  0.40087E-03
 mylbfgs> Energy and RMS force=    -147.3414426        0.3323287220E-03 after   2015 steps, step:  0.53933E-03
 mylbfgs> Energy and RMS force=    -147.3414429        0.3942053917E-03 after   2016 steps, step:  0.54296E-03
 mylbfgs> Energy and RMS force=    -147.3414434        0.4437034222E-03 after   2017 steps, step:  0.73332E-03
 mylbfgs> Energy and RMS force=    -147.3414426        0.2216035154E-02 after   2018 steps, step:  0.22317E-02
 mylbfgs> Energy and RMS force=    -147.3414442        0.4018415632E-03 after   2019 steps, step:  0.74367E-03
 mylbfgs> Energy and RMS force=    -147.3414444        0.3057886340E-03 after   2020 steps, step:  0.71775E-04
 mylbfgs> Energy and RMS force=    -147.3414448        0.3885194996E-03 after   2021 steps, step:  0.42863E-03
 mylbfgs> Energy and RMS force=    -147.3414453        0.4934727742E-03 after   2022 steps, step:  0.70322E-03
 mylbfgs> Energy and RMS force=    -147.3414451        0.1540648902E-02 after   2023 steps, step:  0.20656E-02
 mylbfgs> Energy and RMS force=    -147.3414461        0.3330584991E-03 after   2024 steps, step:  0.35471E-03
 mylbfgs> Energy and RMS force=    -147.3414463        0.2857346327E-03 after   2025 steps, step:  0.70205E-04
 mylbfgs> Energy and RMS force=    -147.3414466        0.3826182545E-03 after   2026 steps, step:  0.41435E-03
 mylbfgs> Energy and RMS force=    -147.3414469        0.7553574345E-03 after   2027 steps, step:  0.70450E-03
 mylbfgs> Energy and RMS force=    -147.3414474        0.4541484027E-03 after   2028 steps, step:  0.68722E-03
 mylbfgs> Energy and RMS force=    -147.3414478        0.3598779321E-03 after   2029 steps, step:  0.57450E-03
 mylbfgs> Energy and RMS force=    -147.3414482        0.5755503228E-03 after   2030 steps, step:  0.68900E-03
 mylbfgs> Energy and RMS force=    -147.3414485        0.5602787230E-03 after   2031 steps, step:  0.65227E-03
 mylbfgs> Energy and RMS force=    -147.3414489        0.4567007382E-03 after   2032 steps, step:  0.46388E-03
 mylbfgs> Energy and RMS force=    -147.3414495        0.6798211926E-03 after   2033 steps, step:  0.10318E-02
 mylbfgs> Energy and RMS force=    -147.3414498        0.5342872234E-03 after   2034 steps, step:  0.43879E-03
 mylbfgs> Energy and RMS force=    -147.3414500        0.4111912604E-03 after   2035 steps, step:  0.13944E-03
 mylbfgs> Energy and RMS force=    -147.3414505        0.3796277557E-03 after   2036 steps, step:  0.58681E-03
 mylbfgs> Energy and RMS force=    -147.3414507        0.5474291743E-03 after   2037 steps, step:  0.54413E-03
 mylbfgs> Energy and RMS force=    -147.3414509        0.4337896894E-03 after   2038 steps, step:  0.35295E-03
 mylbfgs> Energy and RMS force=    -147.3414514        0.4568970799E-03 after   2039 steps, step:  0.88625E-03
 mylbfgs> Energy and RMS force=    -147.3414516        0.5924838890E-03 after   2040 steps, step:  0.40228E-03
 mylbfgs> Energy and RMS force=    -147.3414518        0.4186547194E-03 after   2041 steps, step:  0.88359E-04
 mylbfgs> Energy and RMS force=    -147.3414523        0.3600919420E-03 after   2042 steps, step:  0.45384E-03
 mylbfgs> Energy and RMS force=    -147.3414526        0.4498988310E-03 after   2043 steps, step:  0.45821E-03
 mylbfgs> Energy and RMS force=    -147.3414530        0.5829999691E-03 after   2044 steps, step:  0.12350E-02
 mylbfgs> Energy and RMS force=    -147.3414534        0.4600150371E-03 after   2045 steps, step:  0.43910E-03
 mylbfgs> Energy and RMS force=    -147.3414537        0.4255715222E-03 after   2046 steps, step:  0.22035E-03
 mylbfgs> Energy and RMS force=    -147.3414541        0.5147935427E-03 after   2047 steps, step:  0.52968E-03
 mylbfgs> Energy and RMS force=    -147.3414544        0.6639238317E-03 after   2048 steps, step:  0.76182E-03
 mylbfgs> Energy and RMS force=    -147.3414548        0.3924814867E-03 after   2049 steps, step:  0.26788E-03
 mylbfgs> Energy and RMS force=    -147.3414551        0.3706838458E-03 after   2050 steps, step:  0.52528E-03
 mylbfgs> Energy and RMS force=    -147.3414554        0.4572864227E-03 after   2051 steps, step:  0.44225E-03
 mylbfgs> Energy and RMS force=    -147.3414559        0.4851548174E-03 after   2052 steps, step:  0.10915E-02
 mylbfgs> Energy and RMS force=    -147.3414563        0.7432481414E-03 after   2053 steps, step:  0.82284E-03
 mylbfgs> Energy and RMS force=    -147.3414567        0.4247533282E-03 after   2054 steps, step:  0.30514E-03
 mylbfgs> Energy and RMS force=    -147.3414570        0.3498889417E-03 after   2055 steps, step:  0.21599E-03
 mylbfgs> Energy and RMS force=    -147.3414573        0.4453897273E-03 after   2056 steps, step:  0.35000E-03
 mylbfgs> Energy and RMS force=    -147.3414577        0.4749068380E-03 after   2057 steps, step:  0.87966E-03
 mylbfgs> Energy and RMS force=    -147.3414580        0.4561082916E-03 after   2058 steps, step:  0.55648E-03
 mylbfgs> Energy and RMS force=    -147.3414583        0.3743509396E-03 after   2059 steps, step:  0.55324E-03
 mylbfgs> Energy and RMS force=    -147.3414586        0.3829866149E-03 after   2060 steps, step:  0.41308E-03
 mylbfgs> Energy and RMS force=    -147.3414589        0.4830062390E-03 after   2061 steps, step:  0.52139E-03
 mylbfgs> Energy and RMS force=    -147.3414591        0.3613514542E-03 after   2062 steps, step:  0.37050E-03
 mylbfgs> Energy and RMS force=    -147.3414594        0.3271970701E-03 after   2063 steps, step:  0.27879E-03
 mylbfgs> Energy and RMS force=    -147.3414596        0.4695670456E-03 after   2064 steps, step:  0.58641E-03
 mylbfgs> Energy and RMS force=    -147.3414599        0.3444046137E-03 after   2065 steps, step:  0.39006E-03
 mylbfgs> Energy and RMS force=    -147.3414600        0.2981552031E-03 after   2066 steps, step:  0.26592E-03
 mylbfgs> Energy and RMS force=    -147.3414602        0.4000270240E-03 after   2067 steps, step:  0.42602E-03
 mylbfgs> Energy and RMS force=    -147.3414605        0.3992146423E-03 after   2068 steps, step:  0.37840E-03
 mylbfgs> Energy and RMS force=    -147.3414607        0.3464544237E-03 after   2069 steps, step:  0.34826E-03
 mylbfgs> Energy and RMS force=    -147.3414610        0.4550304676E-03 after   2070 steps, step:  0.63763E-03
 mylbfgs> Energy and RMS force=    -147.3414612        0.4018671466E-03 after   2071 steps, step:  0.36167E-03
 mylbfgs> Energy and RMS force=    -147.3414614        0.3497326266E-03 after   2072 steps, step:  0.22193E-03
 mylbfgs> Energy and RMS force=    -147.3414617        0.3908653178E-03 after   2073 steps, step:  0.63477E-03
 mylbfgs> Energy and RMS force=    -147.3414619        0.7214280045E-03 after   2074 steps, step:  0.68395E-03
 mylbfgs> Energy and RMS force=    -147.3414622        0.3890494226E-03 after   2075 steps, step:  0.16635E-03
 mylbfgs> Energy and RMS force=    -147.3414625        0.2834165799E-03 after   2076 steps, step:  0.40491E-03
 mylbfgs> Energy and RMS force=    -147.3414626        0.3171248807E-03 after   2077 steps, step:  0.30678E-03
 mylbfgs> Energy and RMS force=    -147.3414629        0.7570983356E-03 after   2078 steps, step:  0.85742E-03
 mylbfgs> Energy and RMS force=    -147.3414632        0.3054732834E-03 after   2079 steps, step:  0.53701E-03
 mylbfgs> Energy and RMS force=    -147.3414633        0.2496162778E-03 after   2080 steps, step:  0.60967E-04
 mylbfgs> Energy and RMS force=    -147.3414636        0.3106663619E-03 after   2081 steps, step:  0.27533E-03
 mylbfgs> Energy and RMS force=    -147.3414637        0.8234868540E-03 after   2082 steps, step:  0.58988E-03
 mylbfgs> Energy and RMS force=    -147.3414639        0.3274642196E-03 after   2083 steps, step:  0.99546E-04
 mylbfgs> Energy and RMS force=    -147.3414641        0.2339569030E-03 after   2084 steps, step:  0.24726E-03
 mylbfgs> Energy and RMS force=    -147.3414642        0.2936696566E-03 after   2085 steps, step:  0.40546E-03
 mylbfgs> Energy and RMS force=    -147.3414645        0.3089914589E-03 after   2086 steps, step:  0.52272E-03
 mylbfgs> Energy and RMS force=    -147.3414644        0.1243634276E-02 after   2087 steps, step:  0.12376E-02
 mylbfgs> Energy and RMS force=    -147.3414649        0.2828354607E-03 after   2088 steps, step:  0.11460E-03
 mylbfgs> Energy and RMS force=    -147.3414650        0.1968315366E-03 after   2089 steps, step:  0.52018E-04
 mylbfgs> Energy and RMS force=    -147.3414652        0.2708232967E-03 after   2090 steps, step:  0.25976E-03
 mylbfgs> Energy and RMS force=    -147.3414654        0.3827085201E-03 after   2091 steps, step:  0.49196E-03
 mylbfgs> Energy and RMS force=    -147.3414656        0.6096918384E-03 after   2092 steps, step:  0.12174E-02
 mylbfgs> Energy and RMS force=    -147.3414658        0.2384851827E-03 after   2093 steps, step:  0.57281E-04
 mylbfgs> Energy and RMS force=    -147.3414659        0.2544413792E-03 after   2094 steps, step:  0.11025E-03
 mylbfgs> Energy and RMS force=    -147.3414661        0.3385027427E-03 after   2095 steps, step:  0.29545E-03
 mylbfgs> Energy and RMS force=    -147.3414662        0.7411872791E-03 after   2096 steps, step:  0.75248E-03
 mylbfgs> Energy and RMS force=    -147.3414665        0.2761190366E-03 after   2097 steps, step:  0.17153E-03
 mylbfgs> Energy and RMS force=    -147.3414666        0.2322344343E-03 after   2098 steps, step:  0.19704E-03
 mylbfgs> Energy and RMS force=    -147.3414667        0.2746112949E-03 after   2099 steps, step:  0.30842E-03
 mylbfgs> Energy and RMS force=    -147.3414669        0.3704425756E-03 after   2100 steps, step:  0.60718E-03
 mylbfgs> Energy and RMS force=    -147.3414670        0.6437826955E-03 after   2101 steps, step:  0.10625E-02
 mylbfgs> Energy and RMS force=    -147.3414672        0.2048423199E-03 after   2102 steps, step:  0.21404E-03
 mylbfgs> Energy and RMS force=    -147.3414673        0.2009366776E-03 after   2103 steps, step:  0.50663E-04
 mylbfgs> Energy and RMS force=    -147.3414674        0.2569846632E-03 after   2104 steps, step:  0.13644E-03
 mylbfgs> Energy and RMS force=    -147.3414675        0.5858395598E-03 after   2105 steps, step:  0.46184E-03
 mylbfgs> Energy and RMS force=    -147.3414677        0.2521370061E-03 after   2106 steps, step:  0.33073E-03
 mylbfgs> Energy and RMS force=    -147.3414678        0.1995502400E-03 after   2107 steps, step:  0.29437E-03
 mylbfgs> Energy and RMS force=    -147.3414679        0.2500450327E-03 after   2108 steps, step:  0.37155E-03
 mylbfgs> Energy and RMS force=    -147.3414680        0.3595021951E-03 after   2109 steps, step:  0.44726E-03
 mylbfgs> Energy and RMS force=    -147.3414682        0.3726708793E-03 after   2110 steps, step:  0.61564E-03
 mylbfgs> Energy and RMS force=    -147.3414683        0.2160686177E-03 after   2111 steps, step:  0.57913E-04
 mylbfgs> Energy and RMS force=    -147.3414684        0.2564871750E-03 after   2112 steps, step:  0.92782E-04
 mylbfgs> Energy and RMS force=    -147.3414686        0.3027881845E-03 after   2113 steps, step:  0.15868E-03
 mylbfgs> Energy and RMS force=    -147.3414687        0.4282624052E-03 after   2114 steps, step:  0.63140E-03
 mylbfgs> Energy and RMS force=    -147.3414689        0.2686807047E-03 after   2115 steps, step:  0.36158E-03
 mylbfgs> Energy and RMS force=    -147.3414689        0.2279861799E-03 after   2116 steps, step:  0.21869E-03
 mylbfgs> Energy and RMS force=    -147.3414690        0.2571804068E-03 after   2117 steps, step:  0.31661E-03
 mylbfgs> Energy and RMS force=    -147.3414692        0.4318786445E-03 after   2118 steps, step:  0.42209E-03
 mylbfgs> Energy and RMS force=    -147.3414693        0.2535272014E-03 after   2119 steps, step:  0.24431E-03
 mylbfgs> Energy and RMS force=    -147.3414694        0.1811294337E-03 after   2120 steps, step:  0.76271E-04
 mylbfgs> Energy and RMS force=    -147.3414695        0.2293112833E-03 after   2121 steps, step:  0.86850E-04
 mylbfgs> Energy and RMS force=    -147.3414695        0.3056316370E-03 after   2122 steps, step:  0.22979E-03
 mylbfgs> Energy and RMS force=    -147.3414696        0.2158814259E-03 after   2123 steps, step:  0.29577E-03
 mylbfgs> Energy and RMS force=    -147.3414697        0.2077112233E-03 after   2124 steps, step:  0.33796E-03
 mylbfgs> Energy and RMS force=    -147.3414698        0.2325135604E-03 after   2125 steps, step:  0.24725E-03
 mylbfgs> Energy and RMS force=    -147.3414699        0.2051628654E-03 after   2126 steps, step:  0.87687E-04
 mylbfgs> Energy and RMS force=    -147.3414700        0.3411927637E-03 after   2127 steps, step:  0.25472E-03
 mylbfgs> Energy and RMS force=    -147.3414700        0.2645078153E-03 after   2128 steps, step:  0.16248E-03
 mylbfgs> Energy and RMS force=    -147.3414701        0.1798949064E-03 after   2129 steps, step:  0.14827E-04
 mylbfgs> Energy and RMS force=    -147.3414702        0.1675114247E-03 after   2130 steps, step:  0.17616E-03
 mylbfgs> Energy and RMS force=    -147.3414703        0.2496680320E-03 after   2131 steps, step:  0.24803E-03
 mylbfgs> Energy and RMS force=    -147.3414704        0.2061999289E-03 after   2132 steps, step:  0.40225E-03
 mylbfgs> Energy and RMS force=    -147.3414704        0.1959138234E-03 after   2133 steps, step:  0.23484E-03
 mylbfgs> Energy and RMS force=    -147.3414705        0.2243534162E-03 after   2134 steps, step:  0.28497E-03
 mylbfgs> Energy and RMS force=    -147.3414706        0.1929163635E-03 after   2135 steps, step:  0.55917E-04
 mylbfgs> Energy and RMS force=    -147.3414706        0.1750177788E-03 after   2136 steps, step:  0.56847E-04
 mylbfgs> Energy and RMS force=    -147.3414707        0.2736128847E-03 after   2137 steps, step:  0.19865E-03
 mylbfgs> Energy and RMS force=    -147.3414708        0.1811197013E-03 after   2138 steps, step:  0.19485E-03
 mylbfgs> Energy and RMS force=    -147.3414708        0.1646179652E-03 after   2139 steps, step:  0.20153E-03
 mylbfgs> Energy and RMS force=    -147.3414709        0.2253092814E-03 after   2140 steps, step:  0.29805E-03
 mylbfgs> Energy and RMS force=    -147.3414709        0.2420487072E-03 after   2141 steps, step:  0.22872E-03
 mylbfgs> Energy and RMS force=    -147.3414710        0.1757233180E-03 after   2142 steps, step:  0.41998E-04
 mylbfgs> Energy and RMS force=    -147.3414711        0.1787382949E-03 after   2143 steps, step:  0.10759E-03
 mylbfgs> Energy and RMS force=    -147.3414711        0.2449526748E-03 after   2144 steps, step:  0.12301E-03
 mylbfgs> Energy and RMS force=    -147.3414711        0.1804934943E-03 after   2145 steps, step:  0.93407E-04
 mylbfgs> Energy and RMS force=    -147.3414712        0.1606502785E-03 after   2146 steps, step:  0.35320E-03
 mylbfgs> Energy and RMS force=    -147.3414713        0.2078441127E-03 after   2147 steps, step:  0.16032E-03
 mylbfgs> Energy and RMS force=    -147.3414713        0.1890443801E-03 after   2148 steps, step:  0.18116E-03
 mylbfgs> Energy and RMS force=    -147.3414714        0.3454434462E-03 after   2149 steps, step:  0.40382E-03
 mylbfgs> Energy and RMS force=    -147.3414715        0.1923359884E-03 after   2150 steps, step:  0.19503E-03
 mylbfgs> Energy and RMS force=    -147.3414715        0.1495809382E-03 after   2151 steps, step:  0.34383E-04
 mylbfgs> Energy and RMS force=    -147.3414716        0.1849575928E-03 after   2152 steps, step:  0.11629E-03
 mylbfgs> Energy and RMS force=    -147.3414717        0.3670596678E-03 after   2153 steps, step:  0.35265E-03
 mylbfgs> Energy and RMS force=    -147.3414717        0.2019535418E-03 after   2154 steps, step:  0.14417E-03
 mylbfgs> Energy and RMS force=    -147.3414718        0.1476215112E-03 after   2155 steps, step:  0.31649E-03
 mylbfgs> Energy and RMS force=    -147.3414718        0.1706005228E-03 after   2156 steps, step:  0.17802E-03
 mylbfgs> Energy and RMS force=    -147.3414719        0.4291189479E-03 after   2157 steps, step:  0.48884E-03
 mylbfgs> Energy and RMS force=    -147.3414720        0.1691076483E-03 after   2158 steps, step:  0.16398E-03
 mylbfgs> Energy and RMS force=    -147.3414721        0.1369473009E-03 after   2159 steps, step:  0.47365E-04
 mylbfgs> Energy and RMS force=    -147.3414721        0.1661450019E-03 after   2160 steps, step:  0.79450E-04
 mylbfgs> Energy and RMS force=    -147.3414721        0.3792809615E-03 after   2161 steps, step:  0.24639E-03
 mylbfgs> Energy and RMS force=    -147.3414722        0.1641139378E-03 after   2162 steps, step:  0.83438E-04
 mylbfgs> Energy and RMS force=    -147.3414722        0.1246510932E-03 after   2163 steps, step:  0.18205E-03
 mylbfgs> Energy and RMS force=    -147.3414723        0.1568768049E-03 after   2164 steps, step:  0.20699E-03
 mylbfgs> Energy and RMS force=    -147.3414723        0.1655589893E-03 after   2165 steps, step:  0.25733E-03
 mylbfgs> Energy and RMS force=    -147.3414723        0.6917571194E-03 after   2166 steps, step:  0.49225E-03
 mylbfgs> Energy and RMS force=    -147.3414725        0.1546704398E-03 after   2167 steps, step:  0.52392E-04
 mylbfgs> Energy and RMS force=    -147.3414725        0.9552893361E-04 after   2168 steps, step:  0.37240E-04
 mylbfgs> Energy and RMS force=    -147.3414725        0.1195411528E-03 after   2169 steps, step:  0.81251E-04
 mylbfgs> Energy and RMS force=    -147.3414726        0.1310823069E-03 after   2170 steps, step:  0.17229E-03
 mylbfgs> Energy and RMS force=    -147.3414725        0.6490880075E-03 after   2171 steps, step:  0.49338E-03
 mylbfgs> Energy and RMS force=    -147.3414727        0.1109284302E-03 after   2172 steps, step:  0.68737E-04
 mylbfgs> Energy and RMS force=    -147.3414727        0.9317369670E-04 after   2173 steps, step:  0.24704E-04
 mylbfgs> Energy and RMS force=    -147.3414727        0.1360673990E-03 after   2174 steps, step:  0.14546E-03
 mylbfgs> Energy and RMS force=    -147.3414727        0.3564460436E-03 after   2175 steps, step:  0.22239E-03
 mylbfgs> Energy and RMS force=    -147.3414728        0.1332591068E-03 after   2176 steps, step:  0.22699E-04
 mylbfgs> Energy and RMS force=    -147.3414728        0.9915548512E-04 after   2177 steps, step:  0.54705E-04
 mylbfgs> Energy and RMS force=    -147.3414728        0.1346042483E-03 after   2178 steps, step:  0.12761E-03
 mylbfgs> Energy and RMS force=    -147.3414729        0.1575494177E-03 after   2179 steps, step:  0.20951E-03
 mylbfgs> Energy and RMS force=    -147.3414728        0.7604710339E-03 after   2180 steps, step:  0.53602E-03
 mylbfgs> Energy and RMS force=    -147.3414730        0.1174540212E-03 after   2181 steps, step:  0.15617E-03
 mylbfgs> Energy and RMS force=    -147.3414730        0.8669820883E-04 after   2182 steps, step:  0.98262E-05
 mylbfgs> Energy and RMS force=    -147.3414730        0.1038842143E-03 after   2183 steps, step:  0.78025E-04
 mylbfgs> Energy and RMS force=    -147.3414731        0.1337283896E-03 after   2184 steps, step:  0.11268E-03
 mylbfgs> Energy and RMS force=    -147.3414731        0.3335120860E-03 after   2185 steps, step:  0.32244E-03
 mylbfgs> Energy and RMS force=    -147.3414731        0.9230954862E-04 after   2186 steps, step:  0.34806E-04
 mylbfgs> Energy and RMS force=    -147.3414731        0.8398972497E-04 after   2187 steps, step:  0.98120E-05
 mylbfgs> Energy and RMS force=    -147.3414731        0.1125080761E-03 after   2188 steps, step:  0.66639E-04
 mylbfgs> Energy and RMS force=    -147.3414732        0.2434974258E-03 after   2189 steps, step:  0.13602E-03
 mylbfgs> Energy and RMS force=    -147.3414732        0.1188399852E-03 after   2190 steps, step:  0.95943E-04
 mylbfgs> Energy and RMS force=    -147.3414732        0.9197368328E-04 after   2191 steps, step:  0.96524E-04
 mylbfgs> Energy and RMS force=    -147.3414732        0.1100399929E-03 after   2192 steps, step:  0.95197E-04
 mylbfgs> Energy and RMS force=    -147.3414733        0.1859512208E-03 after   2193 steps, step:  0.17386E-03
 mylbfgs> Energy and RMS force=    -147.3414733        0.1226440899E-03 after   2194 steps, step:  0.13410E-03
 mylbfgs> Energy and RMS force=    -147.3414733        0.9731634751E-04 after   2195 steps, step:  0.60006E-04
 mylbfgs> Energy and RMS force=    -147.3414734        0.1586195858E-03 after   2196 steps, step:  0.12492E-03
 mylbfgs> Energy and RMS force=    -147.3414734        0.1882993158E-03 after   2197 steps, step:  0.11430E-03
 mylbfgs> Energy and RMS force=    -147.3414734        0.1170864036E-03 after   2198 steps, step:  0.47175E-04
 mylbfgs> Energy and RMS force=    -147.3414734        0.1035067968E-03 after   2199 steps, step:  0.15800E-03
 mylbfgs> Energy and RMS force=    -147.3414735        0.1221486422E-03 after   2200 steps, step:  0.94322E-04
 mylbfgs> Energy and RMS force=    -147.3414735        0.2197856960E-03 after   2201 steps, step:  0.36076E-03
 mylbfgs> Energy and RMS force=    -147.3414735        0.1422152508E-03 after   2202 steps, step:  0.83320E-04
 mylbfgs> Energy and RMS force=    -147.3414736        0.1182222162E-03 after   2203 steps, step:  0.19139E-04
 mylbfgs> Energy and RMS force=    -147.3414736        0.1405430081E-03 after   2204 steps, step:  0.75324E-04
 mylbfgs> Energy and RMS force=    -147.3414736        0.2314447076E-03 after   2205 steps, step:  0.18671E-03
 mylbfgs> Energy and RMS force=    -147.3414737        0.1560094144E-03 after   2206 steps, step:  0.14836E-03
 mylbfgs> Energy and RMS force=    -147.3414737        0.1349278314E-03 after   2207 steps, step:  0.33752E-03
 mylbfgs> Energy and RMS force=    -147.3414737        0.1801806240E-03 after   2208 steps, step:  0.20087E-03
 mylbfgs> Energy and RMS force=    -147.3414738        0.1460886882E-03 after   2209 steps, step:  0.21147E-03
 mylbfgs> Energy and RMS force=    -147.3414738        0.2572384866E-03 after   2210 steps, step:  0.23285E-03
 mylbfgs> Energy and RMS force=    -147.3414739        0.1155061679E-03 after   2211 steps, step:  0.42479E-04
 mylbfgs> Energy and RMS force=    -147.3414739        0.1058633385E-03 after   2212 steps, step:  0.19052E-04
 mylbfgs> Energy and RMS force=    -147.3414739        0.1244383158E-03 after   2213 steps, step:  0.88779E-04
 mylbfgs> Energy and RMS force=    -147.3414739        0.3378857249E-03 after   2214 steps, step:  0.27928E-03
 mylbfgs> Energy and RMS force=    -147.3414740        0.1141571693E-03 after   2215 steps, step:  0.16182E-04
 mylbfgs> Energy and RMS force=    -147.3414740        0.7799941483E-04 after   2216 steps, step:  0.68404E-04
 mylbfgs> Energy and RMS force=    -147.3414740        0.1079440568E-03 after   2217 steps, step:  0.14583E-03
 mylbfgs> Energy and RMS force=    -147.3414740        0.1272268314E-03 after   2218 steps, step:  0.13008E-03
 mylbfgs> Energy and RMS force=    -147.3414740        0.3457523758E-03 after   2219 steps, step:  0.32435E-03
 mylbfgs> Energy and RMS force=    -147.3414741        0.9246709565E-04 after   2220 steps, step:  0.93174E-04
 mylbfgs> Energy and RMS force=    -147.3414741        0.8203238758E-04 after   2221 steps, step:  0.40516E-04
 mylbfgs> Energy and RMS force=    -147.3414741        0.1098528975E-03 after   2222 steps, step:  0.36819E-04
 mylbfgs> Energy and RMS force=    -147.3414741        0.1535442219E-03 after   2223 steps, step:  0.12995E-03
 mylbfgs> Energy and RMS force=    -147.3414742        0.1668536002E-03 after   2224 steps, step:  0.30701E-03
 mylbfgs> Energy and RMS force=    -147.3414742        0.8882974455E-04 after   2225 steps, step:  0.75870E-04
 mylbfgs> Energy and RMS force=    -147.3414742        0.1086199797E-03 after   2226 steps, step:  0.10804E-03
 mylbfgs> Energy and RMS force=    -147.3414742        0.1312753758E-03 after   2227 steps, step:  0.96455E-04
 mylbfgs> Energy and RMS force=    -147.3414743        0.2115041219E-03 after   2228 steps, step:  0.20821E-03
 mylbfgs> Energy and RMS force=    -147.3414743        0.9919633560E-04 after   2229 steps, step:  0.37583E-04
 mylbfgs> Energy and RMS force=    -147.3414743        0.1002340311E-03 after   2230 steps, step:  0.21711E-04
 mylbfgs> Energy and RMS force=    -147.3414743        0.1223936095E-03 after   2231 steps, step:  0.71411E-04
 mylbfgs> Energy and RMS force=    -147.3414743        0.2693159101E-03 after   2232 steps, step:  0.21980E-03
 mylbfgs> Energy and RMS force=    -147.3414744        0.1088356287E-03 after   2233 steps, step:  0.66020E-04
 mylbfgs> Energy and RMS force=    -147.3414744        0.8605318971E-04 after   2234 steps, step:  0.90244E-04
 mylbfgs> Energy and RMS force=    -147.3414744        0.1149686239E-03 after   2235 steps, step:  0.11131E-03
 mylbfgs> Energy and RMS force=    -147.3414744        0.1378032229E-03 after   2236 steps, step:  0.17233E-03
 mylbfgs> Energy and RMS force=    -147.3414744        0.4077965725E-03 after   2237 steps, step:  0.34868E-03
 mylbfgs> Energy and RMS force=    -147.3414745        0.1180121731E-03 after   2238 steps, step:  0.35940E-04
 mylbfgs> Energy and RMS force=    -147.3414745        0.7874824987E-04 after   2239 steps, step:  0.19660E-04
 mylbfgs> Energy and RMS force=    -147.3414745        0.1065439405E-03 after   2240 steps, step:  0.67244E-04
 mylbfgs> Energy and RMS force=    -147.3414746        0.1195370465E-03 after   2241 steps, step:  0.13938E-03
 mylbfgs> Energy and RMS force=    -147.3414745        0.5249513474E-03 after   2242 steps, step:  0.41815E-03
 mylbfgs> Energy and RMS force=    -147.3414746        0.1011704210E-03 after   2243 steps, step:  0.45212E-04
 mylbfgs> Energy and RMS force=    -147.3414746        0.7207127380E-04 after   2244 steps, step:  0.34075E-04
 mylbfgs> Energy and RMS force=    -147.3414747        0.9787158037E-04 after   2245 steps, step:  0.13479E-03
 mylbfgs> Energy and RMS force=    -147.3414747        0.1310598712E-03 after   2246 steps, step:  0.13958E-03
 mylbfgs> Energy and RMS force=    -147.3414747        0.2361372814E-03 after   2247 steps, step:  0.38486E-03
 mylbfgs> Energy and RMS force=    -147.3414747        0.1040976889E-03 after   2248 steps, step:  0.31790E-04
 mylbfgs> Energy and RMS force=    -147.3414748        0.1136290643E-03 after   2249 steps, step:  0.23673E-04
 mylbfgs> Energy and RMS force=    -147.3414748        0.1386981224E-03 after   2250 steps, step:  0.10714E-03
 mylbfgs> Energy and RMS force=    -147.3414748        0.3517640738E-03 after   2251 steps, step:  0.31059E-03
 mylbfgs> Energy and RMS force=    -147.3414749        0.1300848070E-03 after   2252 steps, step:  0.14499E-03
 mylbfgs> Energy and RMS force=    -147.3414749        0.9391976728E-04 after   2253 steps, step:  0.14174E-03
 mylbfgs> Energy and RMS force=    -147.3414749        0.1137261137E-03 after   2254 steps, step:  0.18795E-03
 mylbfgs> Energy and RMS force=    -147.3414749        0.1378913081E-03 after   2255 steps, step:  0.21688E-03
 mylbfgs> Energy and RMS force=    -147.3414750        0.2397610367E-03 after   2256 steps, step:  0.38236E-03
 mylbfgs> Energy and RMS force=    -147.3414750        0.9096635243E-04 after   2257 steps, step:  0.61449E-04
 mylbfgs> Energy and RMS force=    -147.3414750        0.9467101841E-04 after   2258 steps, step:  0.49523E-04
 mylbfgs> Energy and RMS force=    -147.3414750        0.1216269466E-03 after   2259 steps, step:  0.47331E-04
 mylbfgs> Energy and RMS force=    -147.3414751        0.2838863581E-03 after   2260 steps, step:  0.22992E-03
 mylbfgs> Energy and RMS force=    -147.3414751        0.1080208101E-03 after   2261 steps, step:  0.11731E-03
 mylbfgs> Energy and RMS force=    -147.3414751        0.8468630167E-04 after   2262 steps, step:  0.14824E-03
 mylbfgs> Energy and RMS force=    -147.3414751        0.1059758543E-03 after   2263 steps, step:  0.18105E-03
 mylbfgs> Energy and RMS force=    -147.3414752        0.1341903921E-03 after   2264 steps, step:  0.22688E-03
 mylbfgs> Energy and RMS force=    -147.3414752        0.3589451334E-03 after   2265 steps, step:  0.46524E-03
 mylbfgs> Energy and RMS force=    -147.3414752        0.9756437846E-04 after   2266 steps, step:  0.13831E-03
 mylbfgs> Energy and RMS force=    -147.3414752        0.8263822465E-04 after   2267 steps, step:  0.71518E-04
 mylbfgs> Energy and RMS force=    -147.3414752        0.1069885691E-03 after   2268 steps, step:  0.35748E-04
 mylbfgs> Energy and RMS force=    -147.3414753        0.1534574545E-03 after   2269 steps, step:  0.14988E-03
 mylbfgs> Energy and RMS force=    -147.3414753        0.1830527964E-03 after   2270 steps, step:  0.36193E-03
 mylbfgs> Energy and RMS force=    -147.3414753        0.8313212839E-04 after   2271 steps, step:  0.10575E-03
 mylbfgs> Energy and RMS force=    -147.3414753        0.8536556874E-04 after   2272 steps, step:  0.12021E-03
 mylbfgs> Energy and RMS force=    -147.3414753        0.9927094506E-04 after   2273 steps, step:  0.10443E-03
 mylbfgs> Energy and RMS force=    -147.3414754        0.2327357606E-03 after   2274 steps, step:  0.20228E-03
 mylbfgs> Energy and RMS force=    -147.3414754        0.8417593340E-04 after   2275 steps, step:  0.27941E-04
 mylbfgs> Energy and RMS force=    -147.3414754        0.7270144880E-04 after   2276 steps, step:  0.31481E-04
 mylbfgs> Energy and RMS force=    -147.3414754        0.9726340635E-04 after   2277 steps, step:  0.38083E-04
 mylbfgs> Energy and RMS force=    -147.3414754        0.1461097382E-03 after   2278 steps, step:  0.14118E-03
 mylbfgs> Energy and RMS force=    -147.3414755        0.1168782537E-03 after   2279 steps, step:  0.22755E-03
 mylbfgs> Energy and RMS force=    -147.3414755        0.8371564918E-04 after   2280 steps, step:  0.14057E-03
 mylbfgs> Energy and RMS force=    -147.3414755        0.1136176570E-03 after   2281 steps, step:  0.21503E-03
 mylbfgs> Energy and RMS force=    -147.3414755        0.1356056491E-03 after   2282 steps, step:  0.10127E-03
 mylbfgs> Energy and RMS force=    -147.3414755        0.1169496870E-03 after   2283 steps, step:  0.99511E-04
 mylbfgs> Energy and RMS force=    -147.3414756        0.2203500635E-03 after   2284 steps, step:  0.23163E-03
 mylbfgs> Energy and RMS force=    -147.3414756        0.1016707723E-03 after   2285 steps, step:  0.29306E-04
 mylbfgs> Energy and RMS force=    -147.3414756        0.9773895047E-04 after   2286 steps, step:  0.22220E-04
 mylbfgs> Energy and RMS force=    -147.3414756        0.1142358081E-03 after   2287 steps, step:  0.15704E-03
 mylbfgs> Energy and RMS force=    -147.3414756        0.2633358567E-03 after   2288 steps, step:  0.24384E-03
 mylbfgs> Energy and RMS force=    -147.3414757        0.1162865204E-03 after   2289 steps, step:  0.12006E-03
 mylbfgs> Energy and RMS force=    -147.3414757        0.8773557997E-04 after   2290 steps, step:  0.13544E-03
 mylbfgs> Energy and RMS force=    -147.3414757        0.1109813960E-03 after   2291 steps, step:  0.14979E-03
 mylbfgs> Energy and RMS force=    -147.3414757        0.1146197208E-03 after   2292 steps, step:  0.17495E-03
 mylbfgs> Energy and RMS force=    -147.3414757        0.5112643924E-03 after   2293 steps, step:  0.40079E-03
 mylbfgs> Energy and RMS force=    -147.3414758        0.9204157459E-04 after   2294 steps, step:  0.13021E-03
 mylbfgs> Energy and RMS force=    -147.3414758        0.7175976510E-04 after   2295 steps, step:  0.11279E-04
 mylbfgs> Energy and RMS force=    -147.3414758        0.9567026522E-04 after   2296 steps, step:  0.97351E-04
 mylbfgs> Energy and RMS force=    -147.3414758        0.1453512899E-03 after   2297 steps, step:  0.17354E-03
 mylbfgs> Energy and RMS force=    -147.3414759        0.1112784938E-03 after   2298 steps, step:  0.32563E-03
 mylbfgs> Energy and RMS force=    -147.3414759        0.8752869644E-04 after   2299 steps, step:  0.11872E-03
 mylbfgs> Energy and RMS force=    -147.3414759        0.1054973145E-03 after   2300 steps, step:  0.12875E-03
 mylbfgs> Energy and RMS force=    -147.3414759        0.1178251935E-03 after   2301 steps, step:  0.82822E-04
 mylbfgs> Energy and RMS force=    -147.3414759        0.9344015263E-04 after   2302 steps, step:  0.93827E-04
 mylbfgs> Energy and RMS force=    -147.3414760        0.1709750133E-03 after   2303 steps, step:  0.17815E-03
 mylbfgs> Energy and RMS force=    -147.3414760        0.1002419491E-03 after   2304 steps, step:  0.66703E-04
 mylbfgs> Energy and RMS force=    -147.3414760        0.1001636255E-03 after   2305 steps, step:  0.87713E-04
 mylbfgs> Energy and RMS force=    -147.3414760        0.1141460532E-03 after   2306 steps, step:  0.19954E-03
 mylbfgs> Energy and RMS force=    -147.3414760        0.1915365561E-03 after   2307 steps, step:  0.23638E-03
 mylbfgs> Energy and RMS force=    -147.3414761        0.9929653473E-04 after   2308 steps, step:  0.18903E-03
 mylbfgs> Energy and RMS force=    -147.3414761        0.8302494652E-04 after   2309 steps, step:  0.79515E-04
 mylbfgs> Energy and RMS force=    -147.3414761        0.1188344305E-03 after   2310 steps, step:  0.10142E-03
 mylbfgs> Energy and RMS force=    -147.3414761        0.1642689747E-03 after   2311 steps, step:  0.14570E-03
 mylbfgs> Energy and RMS force=    -147.3414761        0.9523947272E-04 after   2312 steps, step:  0.66352E-04
 mylbfgs> Energy and RMS force=    -147.3414762        0.8506811930E-04 after   2313 steps, step:  0.14818E-03
 mylbfgs> Energy and RMS force=    -147.3414762        0.1009852161E-03 after   2314 steps, step:  0.10472E-03
 mylbfgs> Energy and RMS force=    -147.3414762        0.1272916777E-03 after   2315 steps, step:  0.24448E-03
 mylbfgs> Energy and RMS force=    -147.3414762        0.1073105478E-03 after   2316 steps, step:  0.91523E-04
 mylbfgs> Energy and RMS force=    -147.3414762        0.8703551569E-04 after   2317 steps, step:  0.24613E-04
 mylbfgs> Energy and RMS force=    -147.3414762        0.9236169568E-04 after   2318 steps, step:  0.41801E-04
 mylbfgs> Energy and RMS force=    -147.3414763        0.1263296325E-03 after   2319 steps, step:  0.12561E-03
 mylbfgs> Energy and RMS force=    -147.3414763        0.9534543344E-04 after   2320 steps, step:  0.16093E-03
 mylbfgs> Energy and RMS force=    -147.3414763        0.9201806057E-04 after   2321 steps, step:  0.17888E-03
 mylbfgs> Energy and RMS force=    -147.3414763        0.1075692550E-03 after   2322 steps, step:  0.15186E-03
 mylbfgs> Energy and RMS force=    -147.3414763        0.9387898821E-04 after   2323 steps, step:  0.97662E-04
 mylbfgs> Energy and RMS force=    -147.3414763        0.1039598344E-03 after   2324 steps, step:  0.11555E-03
 mylbfgs> Energy and RMS force=    -147.3414764        0.1616342290E-03 after   2325 steps, step:  0.12586E-03
 mylbfgs> Energy and RMS force=    -147.3414764        0.9415073301E-04 after   2326 steps, step:  0.24787E-04
 mylbfgs> Energy and RMS force=    -147.3414764        0.8786363908E-04 after   2327 steps, step:  0.82709E-04
 mylbfgs> Energy and RMS force=    -147.3414764        0.9983917895E-04 after   2328 steps, step:  0.13982E-03
 mylbfgs> Energy and RMS force=    -147.3414764        0.1801811627E-03 after   2329 steps, step:  0.27192E-03
 mylbfgs> Energy and RMS force=    -147.3414764        0.1003543451E-03 after   2330 steps, step:  0.24002E-03
 mylbfgs> Energy and RMS force=    -147.3414765        0.8285971023E-04 after   2331 steps, step:  0.72827E-04
 mylbfgs> Energy and RMS force=    -147.3414765        0.1275731408E-03 after   2332 steps, step:  0.11160E-03
 mylbfgs> Energy and RMS force=    -147.3414765        0.1325690401E-03 after   2333 steps, step:  0.10521E-03
 mylbfgs> Energy and RMS force=    -147.3414765        0.9803208500E-04 after   2334 steps, step:  0.61739E-04
 mylbfgs> Energy and RMS force=    -147.3414765        0.1092692081E-03 after   2335 steps, step:  0.19719E-03
 mylbfgs> Energy and RMS force=    -147.3414766        0.1306549053E-03 after   2336 steps, step:  0.13123E-03
 mylbfgs> Energy and RMS force=    -147.3414766        0.1062872798E-03 after   2337 steps, step:  0.89999E-04
 mylbfgs> Energy and RMS force=    -147.3414766        0.1307003439E-03 after   2338 steps, step:  0.29864E-03
 mylbfgs> Energy and RMS force=    -147.3414766        0.1455279724E-03 after   2339 steps, step:  0.10416E-03
 mylbfgs> Energy and RMS force=    -147.3414766        0.1061575302E-03 after   2340 steps, step:  0.19775E-04
 mylbfgs> Energy and RMS force=    -147.3414766        0.9254681615E-04 after   2341 steps, step:  0.12358E-03
 mylbfgs> Energy and RMS force=    -147.3414767        0.1081285004E-03 after   2342 steps, step:  0.11028E-03
 mylbfgs> Energy and RMS force=    -147.3414767        0.1059869688E-03 after   2343 steps, step:  0.18785E-03
 mylbfgs> Energy and RMS force=    -147.3414767        0.2316697942E-03 after   2344 steps, step:  0.29204E-03
 mylbfgs> Energy and RMS force=    -147.3414767        0.7237077983E-04 after   2345 steps, step:  0.90948E-04
 mylbfgs> Energy and RMS force=    -147.3414767        0.6080692706E-04 after   2346 steps, step:  0.31804E-04
 mylbfgs> Energy and RMS force=    -147.3414767        0.7082030716E-04 after   2347 steps, step:  0.30532E-04
 mylbfgs> Energy and RMS force=    -147.3414767        0.1977567399E-03 after   2348 steps, step:  0.14117E-03
 mylbfgs> Energy and RMS force=    -147.3414767        0.7376626279E-04 after   2349 steps, step:  0.15304E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.4823419325E-04 after   2350 steps, step:  0.62865E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.6217382644E-04 after   2351 steps, step:  0.10548E-03
 mylbfgs> Energy and RMS force=    -147.3414768        0.6572054696E-04 after   2352 steps, step:  0.90477E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.2348618836E-03 after   2353 steps, step:  0.23303E-03
 mylbfgs> Energy and RMS force=    -147.3414768        0.6213317946E-04 after   2354 steps, step:  0.26029E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.4649575444E-04 after   2355 steps, step:  0.25466E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.6345226301E-04 after   2356 steps, step:  0.36402E-04
 mylbfgs> Energy and RMS force=    -147.3414768        0.1024422934E-03 after   2357 steps, step:  0.11126E-03
 mylbfgs> Energy and RMS force=    -147.3414768        0.8068538736E-04 after   2358 steps, step:  0.21111E-03
 mylbfgs> Energy and RMS force=    -147.3414768        0.6122616864E-04 after   2359 steps, step:  0.85385E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.8326940911E-04 after   2360 steps, step:  0.15955E-03
 mylbfgs> Energy and RMS force=    -147.3414769        0.1144051939E-03 after   2361 steps, step:  0.78744E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.8007975488E-04 after   2362 steps, step:  0.59148E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.8799612461E-04 after   2363 steps, step:  0.14437E-03
 mylbfgs> Energy and RMS force=    -147.3414769        0.1190977792E-03 after   2364 steps, step:  0.74906E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.7824480777E-04 after   2365 steps, step:  0.37870E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.6097469876E-04 after   2366 steps, step:  0.14774E-03
 mylbfgs> Energy and RMS force=    -147.3414769        0.6659985440E-04 after   2367 steps, step:  0.74554E-04
 mylbfgs> Energy and RMS force=    -147.3414769        0.1856946940E-03 after   2368 steps, step:  0.25258E-03
 mylbfgs> Energy and RMS force=    -147.3414770        0.5994300077E-04 after   2369 steps, step:  0.19849E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.5297610191E-04 after   2370 steps, step:  0.19651E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.6052414086E-04 after   2371 steps, step:  0.47363E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.1735636608E-03 after   2372 steps, step:  0.13923E-03
 mylbfgs> Energy and RMS force=    -147.3414770        0.6515690327E-04 after   2373 steps, step:  0.34727E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.4687708958E-04 after   2374 steps, step:  0.64297E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.6360686789E-04 after   2375 steps, step:  0.10283E-03
 mylbfgs> Energy and RMS force=    -147.3414770        0.7466183193E-04 after   2376 steps, step:  0.10840E-03
 mylbfgs> Energy and RMS force=    -147.3414770        0.2484060731E-03 after   2377 steps, step:  0.25373E-03
 mylbfgs> Energy and RMS force=    -147.3414770        0.5257494178E-04 after   2378 steps, step:  0.85694E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.4441481346E-04 after   2379 steps, step:  0.23163E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.5922803382E-04 after   2380 steps, step:  0.23407E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.7174922378E-04 after   2381 steps, step:  0.85735E-04
 mylbfgs> Energy and RMS force=    -147.3414770        0.2573900804E-03 after   2382 steps, step:  0.24872E-03
 mylbfgs> Energy and RMS force=    -147.3414771        0.5404823251E-04 after   2383 steps, step:  0.25991E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.4229050469E-04 after   2384 steps, step:  0.27201E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.5859969833E-04 after   2385 steps, step:  0.91516E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.9116896731E-04 after   2386 steps, step:  0.82072E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.6114492993E-04 after   2387 steps, step:  0.94704E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.4567803327E-04 after   2388 steps, step:  0.28235E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.7984488161E-04 after   2389 steps, step:  0.46205E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.9251009974E-04 after   2390 steps, step:  0.64355E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.7114748177E-04 after   2391 steps, step:  0.60604E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.1026181262E-03 after   2392 steps, step:  0.20097E-03
 mylbfgs> Energy and RMS force=    -147.3414771        0.9245743518E-04 after   2393 steps, step:  0.82629E-04
 mylbfgs> Energy and RMS force=    -147.3414771        0.7394030923E-04 after   2394 steps, step:  0.10472E-04
 mylbfgs> Energy and RMS force=    -147.3414772        0.7646990314E-04 after   2395 steps, step:  0.11688E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.1206303353E-03 after   2396 steps, step:  0.11620E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.7123506489E-04 after   2397 steps, step:  0.13832E-04
 mylbfgs> Energy and RMS force=    -147.3414772        0.5186196038E-04 after   2398 steps, step:  0.91671E-04
 mylbfgs> Energy and RMS force=    -147.3414772        0.6259996318E-04 after   2399 steps, step:  0.90609E-04
 mylbfgs> Energy and RMS force=    -147.3414772        0.7508481099E-04 after   2400 steps, step:  0.15578E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.3605985554E-03 after   2401 steps, step:  0.29265E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.5451807072E-04 after   2402 steps, step:  0.11609E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.4447389980E-04 after   2403 steps, step:  0.60793E-05
 mylbfgs> Energy and RMS force=    -147.3414772        0.6406726971E-04 after   2404 steps, step:  0.61181E-04
 mylbfgs> Energy and RMS force=    -147.3414772        0.1164797364E-03 after   2405 steps, step:  0.11670E-03
 mylbfgs> Energy and RMS force=    -147.3414772        0.7063817413E-04 after   2406 steps, step:  0.99756E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.4999017154E-04 after   2407 steps, step:  0.13468E-03
 mylbfgs> Energy and RMS force=    -147.3414773        0.6599861313E-04 after   2408 steps, step:  0.88561E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.7898384320E-04 after   2409 steps, step:  0.11735E-03
 mylbfgs> Energy and RMS force=    -147.3414773        0.5855952858E-04 after   2410 steps, step:  0.39059E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.6178141510E-04 after   2411 steps, step:  0.35994E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.8543892466E-04 after   2412 steps, step:  0.65557E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.7005573168E-04 after   2413 steps, step:  0.76808E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.7880368445E-04 after   2414 steps, step:  0.17912E-03
 mylbfgs> Energy and RMS force=    -147.3414773        0.7416965634E-04 after   2415 steps, step:  0.10505E-03
 mylbfgs> Energy and RMS force=    -147.3414773        0.6406278696E-04 after   2416 steps, step:  0.42515E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.8061291794E-04 after   2417 steps, step:  0.11331E-03
 mylbfgs> Energy and RMS force=    -147.3414773        0.9847151755E-04 after   2418 steps, step:  0.76196E-04
 mylbfgs> Energy and RMS force=    -147.3414773        0.6778349917E-04 after   2419 steps, step:  0.31318E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.5832183196E-04 after   2420 steps, step:  0.10042E-03
 mylbfgs> Energy and RMS force=    -147.3414774        0.7179383802E-04 after   2421 steps, step:  0.92888E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.6181748969E-04 after   2422 steps, step:  0.12311E-03
 mylbfgs> Energy and RMS force=    -147.3414774        0.1064607509E-03 after   2423 steps, step:  0.12936E-03
 mylbfgs> Energy and RMS force=    -147.3414774        0.5278713779E-04 after   2424 steps, step:  0.17304E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.5063409095E-04 after   2425 steps, step:  0.11962E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.6187930907E-04 after   2426 steps, step:  0.35866E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.1214464362E-03 after   2427 steps, step:  0.12641E-03
 mylbfgs> Energy and RMS force=    -147.3414774        0.5660448561E-04 after   2428 steps, step:  0.60804E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.4368970308E-04 after   2429 steps, step:  0.77655E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.5084674279E-04 after   2430 steps, step:  0.74704E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.8482563571E-04 after   2431 steps, step:  0.10447E-03
 mylbfgs> Energy and RMS force=    -147.3414774        0.5392838077E-04 after   2432 steps, step:  0.87951E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.4098258531E-04 after   2433 steps, step:  0.14242E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.6321085821E-04 after   2434 steps, step:  0.32848E-04
 mylbfgs> Energy and RMS force=    -147.3414774        0.7115232831E-04 after   2435 steps, step:  0.52381E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.5450860112E-04 after   2436 steps, step:  0.49963E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.7723611392E-04 after   2437 steps, step:  0.18025E-03
 mylbfgs> Energy and RMS force=    -147.3414775        0.8057166498E-04 after   2438 steps, step:  0.76740E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.6165872836E-04 after   2439 steps, step:  0.10742E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.5537462965E-04 after   2440 steps, step:  0.95815E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.8620194984E-04 after   2441 steps, step:  0.67987E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.5909727226E-04 after   2442 steps, step:  0.34870E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.4134797460E-04 after   2443 steps, step:  0.11814E-03
 mylbfgs> Energy and RMS force=    -147.3414775        0.4923352175E-04 after   2444 steps, step:  0.45517E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3976823672E-04 after   2445 steps, step:  0.80675E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.9103201951E-04 after   2446 steps, step:  0.57596E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3938484228E-04 after   2447 steps, step:  0.16384E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3226695479E-04 after   2448 steps, step:  0.10341E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.4062526036E-04 after   2449 steps, step:  0.29896E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.9337655365E-04 after   2450 steps, step:  0.68111E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3850882898E-04 after   2451 steps, step:  0.32025E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3098475392E-04 after   2452 steps, step:  0.29212E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.4091902756E-04 after   2453 steps, step:  0.35799E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.5374213937E-04 after   2454 steps, step:  0.54500E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.1086734636E-03 after   2455 steps, step:  0.11894E-03
 mylbfgs> Energy and RMS force=    -147.3414775        0.3848223621E-04 after   2456 steps, step:  0.12565E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.3656823689E-04 after   2457 steps, step:  0.55041E-05
 mylbfgs> Energy and RMS force=    -147.3414775        0.4732259570E-04 after   2458 steps, step:  0.27994E-04
 mylbfgs> Energy and RMS force=    -147.3414775        0.7770986513E-04 after   2459 steps, step:  0.81242E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.6004231938E-04 after   2460 steps, step:  0.12264E-03
 mylbfgs> Energy and RMS force=    -147.3414776        0.4095554833E-04 after   2461 steps, step:  0.55593E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.5870800391E-04 after   2462 steps, step:  0.88803E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.6862197034E-04 after   2463 steps, step:  0.47542E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.5565601879E-04 after   2464 steps, step:  0.34627E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.8524288222E-04 after   2465 steps, step:  0.10507E-03
 mylbfgs> Energy and RMS force=    -147.3414776        0.5615299811E-04 after   2466 steps, step:  0.40089E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3612673998E-04 after   2467 steps, step:  0.61516E-05
 mylbfgs> Energy and RMS force=    -147.3414776        0.2818815222E-04 after   2468 steps, step:  0.33778E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3802235470E-04 after   2469 steps, step:  0.46628E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.9458660756E-04 after   2470 steps, step:  0.98264E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3277725305E-04 after   2471 steps, step:  0.16751E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.2804313127E-04 after   2472 steps, step:  0.84678E-05
 mylbfgs> Energy and RMS force=    -147.3414776        0.3623664582E-04 after   2473 steps, step:  0.22648E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.4376896987E-04 after   2474 steps, step:  0.46793E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.8247582500E-04 after   2475 steps, step:  0.10132E-03
 mylbfgs> Energy and RMS force=    -147.3414776        0.2649106419E-04 after   2476 steps, step:  0.92763E-05
 mylbfgs> Energy and RMS force=    -147.3414776        0.2675995657E-04 after   2477 steps, step:  0.56059E-05
 mylbfgs> Energy and RMS force=    -147.3414776        0.3604872243E-04 after   2478 steps, step:  0.26036E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.7978511578E-04 after   2479 steps, step:  0.57070E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3432111803E-04 after   2480 steps, step:  0.30712E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.2671469195E-04 after   2481 steps, step:  0.27462E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3408757557E-04 after   2482 steps, step:  0.32810E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.4784761014E-04 after   2483 steps, step:  0.55027E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.6739962590E-04 after   2484 steps, step:  0.98622E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3259482823E-04 after   2485 steps, step:  0.86397E-05
 mylbfgs> Energy and RMS force=    -147.3414776        0.3403017115E-04 after   2486 steps, step:  0.10117E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3834117300E-04 after   2487 steps, step:  0.21644E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.9815750454E-04 after   2488 steps, step:  0.83921E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3315005742E-04 after   2489 steps, step:  0.23196E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.2836571949E-04 after   2490 steps, step:  0.20931E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.3585679264E-04 after   2491 steps, step:  0.43326E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.4378705751E-04 after   2492 steps, step:  0.54251E-04
 mylbfgs> Energy and RMS force=    -147.3414776        0.8213685259E-04 after   2493 steps, step:  0.10497E-03
 mylbfgs> Energy and RMS force=    -147.3414777        0.2792205057E-04 after   2494 steps, step:  0.19508E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2891586457E-04 after   2495 steps, step:  0.93904E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.3715330904E-04 after   2496 steps, step:  0.15508E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.6523827323E-04 after   2497 steps, step:  0.55161E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3410598314E-04 after   2498 steps, step:  0.68212E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2499889087E-04 after   2499 steps, step:  0.30987E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3653839057E-04 after   2500 steps, step:  0.50821E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.5186048112E-04 after   2501 steps, step:  0.36115E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3188530086E-04 after   2502 steps, step:  0.79141E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2519166771E-04 after   2503 steps, step:  0.14830E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3015590172E-04 after   2504 steps, step:  0.12477E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3685258999E-04 after   2505 steps, step:  0.47606E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4627935301E-04 after   2506 steps, step:  0.52332E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2971582154E-04 after   2507 steps, step:  0.21357E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2830581224E-04 after   2508 steps, step:  0.28480E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3025405064E-04 after   2509 steps, step:  0.17114E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3323096985E-04 after   2510 steps, step:  0.40536E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.5921780688E-04 after   2511 steps, step:  0.41689E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2941609373E-04 after   2512 steps, step:  0.22116E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2514638028E-04 after   2513 steps, step:  0.11515E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2979207848E-04 after   2514 steps, step:  0.27174E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4523826867E-04 after   2515 steps, step:  0.52529E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3806121448E-04 after   2516 steps, step:  0.74212E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2334290079E-04 after   2517 steps, step:  0.86359E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2787344775E-04 after   2518 steps, step:  0.13637E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3524703612E-04 after   2519 steps, step:  0.23790E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2566590159E-04 after   2520 steps, step:  0.36970E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3983229942E-04 after   2521 steps, step:  0.47457E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2716634082E-04 after   2522 steps, step:  0.40738E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2513887410E-04 after   2523 steps, step:  0.13966E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4852055134E-04 after   2524 steps, step:  0.42961E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3116367390E-04 after   2525 steps, step:  0.30488E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2504663063E-04 after   2526 steps, step:  0.81097E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.3801238999E-04 after   2527 steps, step:  0.44289E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.5056915489E-04 after   2528 steps, step:  0.55088E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2582511849E-04 after   2529 steps, step:  0.28235E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.1957740303E-04 after   2530 steps, step:  0.17703E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2428897153E-04 after   2531 steps, step:  0.23514E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3344089792E-04 after   2532 steps, step:  0.46570E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.7852246236E-04 after   2533 steps, step:  0.88084E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1875160850E-04 after   2534 steps, step:  0.31698E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1673558588E-04 after   2535 steps, step:  0.51442E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2220412272E-04 after   2536 steps, step:  0.87726E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.3009257724E-04 after   2537 steps, step:  0.26882E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4872375379E-04 after   2538 steps, step:  0.67003E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1934259268E-04 after   2539 steps, step:  0.62276E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2154498524E-04 after   2540 steps, step:  0.12141E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2697183610E-04 after   2541 steps, step:  0.21614E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4996845329E-04 after   2542 steps, step:  0.41351E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2342157668E-04 after   2543 steps, step:  0.38249E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1730107504E-04 after   2544 steps, step:  0.67066E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2441081038E-04 after   2545 steps, step:  0.15349E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.4082141936E-04 after   2546 steps, step:  0.25049E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2334657578E-04 after   2547 steps, step:  0.11618E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1644475417E-04 after   2548 steps, step:  0.24620E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1882910634E-04 after   2549 steps, step:  0.14032E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.3248960288E-04 after   2550 steps, step:  0.30902E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2413555389E-04 after   2551 steps, step:  0.25574E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1510725716E-04 after   2552 steps, step:  0.42119E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.1881535678E-04 after   2553 steps, step:  0.57252E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2436891448E-04 after   2554 steps, step:  0.13062E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2493257039E-04 after   2555 steps, step:  0.34319E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.6952082839E-04 after   2556 steps, step:  0.52897E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2113523286E-04 after   2557 steps, step:  0.33147E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.1631913121E-04 after   2558 steps, step:  0.46433E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2182350476E-04 after   2559 steps, step:  0.17558E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2295811222E-04 after   2560 steps, step:  0.25703E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.8617106692E-04 after   2561 steps, step:  0.61903E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2073343102E-04 after   2562 steps, step:  0.48381E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.1382040048E-04 after   2563 steps, step:  0.33047E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.1828448016E-04 after   2564 steps, step:  0.18428E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2069985551E-04 after   2565 steps, step:  0.23615E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.8050996349E-04 after   2566 steps, step:  0.84893E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1768304493E-04 after   2567 steps, step:  0.16258E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1546366429E-04 after   2568 steps, step:  0.19773E-05
 mylbfgs> Energy and RMS force=    -147.3414777        0.2083547178E-04 after   2569 steps, step:  0.18819E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.6087136293E-04 after   2570 steps, step:  0.34907E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.2251439867E-04 after   2571 steps, step:  0.14275E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1581170240E-04 after   2572 steps, step:  0.18635E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2032445294E-04 after   2573 steps, step:  0.28747E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2171263229E-04 after   2574 steps, step:  0.33905E-04
 mylbfgs> Energy and RMS force=    -147.3414777        0.1195295693E-03 after   2575 steps, step:  0.79334E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1772738968E-04 after   2576 steps, step:  0.26810E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1389759164E-04 after   2577 steps, step:  0.33326E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1694805011E-04 after   2578 steps, step:  0.11698E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2150938121E-04 after   2579 steps, step:  0.24998E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.6931880447E-04 after   2580 steps, step:  0.78945E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1733315549E-04 after   2581 steps, step:  0.71592E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1538472529E-04 after   2582 steps, step:  0.55945E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2187479155E-04 after   2583 steps, step:  0.25699E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4241320049E-04 after   2584 steps, step:  0.40171E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2551939573E-04 after   2585 steps, step:  0.37147E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2048114904E-04 after   2586 steps, step:  0.33270E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3014963748E-04 after   2587 steps, step:  0.41369E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4447792986E-04 after   2588 steps, step:  0.58462E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2714707803E-04 after   2589 steps, step:  0.20094E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2364082569E-04 after   2590 steps, step:  0.38378E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2696405566E-04 after   2591 steps, step:  0.31178E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.5101557035E-04 after   2592 steps, step:  0.89310E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2461347132E-04 after   2593 steps, step:  0.27179E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2296865108E-04 after   2594 steps, step:  0.10395E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2986307301E-04 after   2595 steps, step:  0.31084E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.5666662407E-04 after   2596 steps, step:  0.63324E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2718304543E-04 after   2597 steps, step:  0.18329E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2160671801E-04 after   2598 steps, step:  0.34415E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2524173787E-04 after   2599 steps, step:  0.32626E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3182799705E-04 after   2600 steps, step:  0.58694E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.7558227651E-04 after   2601 steps, step:  0.10424E-03
 mylbfgs> Energy and RMS force=    -147.3414778        0.2036364299E-04 after   2602 steps, step:  0.32228E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1861818525E-04 after   2603 steps, step:  0.60892E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2703936428E-04 after   2604 steps, step:  0.15408E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3527046688E-04 after   2605 steps, step:  0.49246E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.7302924022E-04 after   2606 steps, step:  0.13115E-03
 mylbfgs> Energy and RMS force=    -147.3414778        0.2281221276E-04 after   2607 steps, step:  0.33657E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2159479959E-04 after   2608 steps, step:  0.16688E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2974005779E-04 after   2609 steps, step:  0.41529E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3400386909E-04 after   2610 steps, step:  0.62913E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1297911269E-03 after   2611 steps, step:  0.14705E-03
 mylbfgs> Energy and RMS force=    -147.3414778        0.2366488643E-04 after   2612 steps, step:  0.48600E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1713982173E-04 after   2613 steps, step:  0.36531E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2382373506E-04 after   2614 steps, step:  0.19899E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2835267059E-04 after   2615 steps, step:  0.34805E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.6324653667E-04 after   2616 steps, step:  0.10846E-03
 mylbfgs> Energy and RMS force=    -147.3414778        0.1866785969E-04 after   2617 steps, step:  0.48253E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1775716243E-04 after   2618 steps, step:  0.47673E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2423549481E-04 after   2619 steps, step:  0.22517E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4153162566E-04 after   2620 steps, step:  0.39608E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2320801912E-04 after   2621 steps, step:  0.41343E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1723677948E-04 after   2622 steps, step:  0.21586E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2434360643E-04 after   2623 steps, step:  0.28093E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3640320342E-04 after   2624 steps, step:  0.34830E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2363006531E-04 after   2625 steps, step:  0.19437E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1769513470E-04 after   2626 steps, step:  0.31711E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2283863870E-04 after   2627 steps, step:  0.19743E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2586038423E-04 after   2628 steps, step:  0.36530E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2651401838E-04 after   2629 steps, step:  0.31908E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2274252789E-04 after   2630 steps, step:  0.29871E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1957907944E-04 after   2631 steps, step:  0.90459E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2180522367E-04 after   2632 steps, step:  0.12787E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4199967021E-04 after   2633 steps, step:  0.41131E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1593627081E-04 after   2634 steps, step:  0.16851E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1421443213E-04 after   2635 steps, step:  0.13104E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1798172099E-04 after   2636 steps, step:  0.19551E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2123531954E-04 after   2637 steps, step:  0.27098E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.5582675864E-04 after   2638 steps, step:  0.57435E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1545399125E-04 after   2639 steps, step:  0.13219E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1337233529E-04 after   2640 steps, step:  0.40036E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1899117895E-04 after   2641 steps, step:  0.89848E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.2312614180E-04 after   2642 steps, step:  0.25106E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4545767729E-04 after   2643 steps, step:  0.68331E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1540702184E-04 after   2644 steps, step:  0.53762E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1480941193E-04 after   2645 steps, step:  0.85194E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1979857301E-04 after   2646 steps, step:  0.20359E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3737687580E-04 after   2647 steps, step:  0.31836E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1892672316E-04 after   2648 steps, step:  0.23253E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1446399725E-04 after   2649 steps, step:  0.15951E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1780294945E-04 after   2650 steps, step:  0.14534E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3028871759E-04 after   2651 steps, step:  0.29092E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1729368120E-04 after   2652 steps, step:  0.22104E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1453230885E-04 after   2653 steps, step:  0.16168E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2009710128E-04 after   2654 steps, step:  0.24199E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3286370761E-04 after   2655 steps, step:  0.29892E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1879638677E-04 after   2656 steps, step:  0.13033E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1470837963E-04 after   2657 steps, step:  0.17283E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1772974752E-04 after   2658 steps, step:  0.13285E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2896885001E-04 after   2659 steps, step:  0.36514E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2019469494E-04 after   2660 steps, step:  0.28134E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1586819294E-04 after   2661 steps, step:  0.15782E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2363784772E-04 after   2662 steps, step:  0.25802E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2127470326E-04 after   2663 steps, step:  0.15178E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1852129409E-04 after   2664 steps, step:  0.13301E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2578672775E-04 after   2665 steps, step:  0.34196E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2720734667E-04 after   2666 steps, step:  0.26781E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1775635841E-04 after   2667 steps, step:  0.13702E-05
 mylbfgs> Energy and RMS force=    -147.3414778        0.1496402695E-04 after   2668 steps, step:  0.18626E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1654176185E-04 after   2669 steps, step:  0.18731E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.4264017575E-04 after   2670 steps, step:  0.51522E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1759175406E-04 after   2671 steps, step:  0.29871E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1610331869E-04 after   2672 steps, step:  0.12410E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1940644090E-04 after   2673 steps, step:  0.24741E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3937712259E-04 after   2674 steps, step:  0.43748E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1810211921E-04 after   2675 steps, step:  0.26213E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1419804310E-04 after   2676 steps, step:  0.18733E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1954022845E-04 after   2677 steps, step:  0.21939E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.3104116106E-04 after   2678 steps, step:  0.35734E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1699738711E-04 after   2679 steps, step:  0.14353E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1553888684E-04 after   2680 steps, step:  0.18774E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1903632696E-04 after   2681 steps, step:  0.16305E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2793358161E-04 after   2682 steps, step:  0.45489E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1727150822E-04 after   2683 steps, step:  0.21441E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1658308758E-04 after   2684 steps, step:  0.15818E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2124128101E-04 after   2685 steps, step:  0.21493E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2455126840E-04 after   2686 steps, step:  0.34671E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.1807828937E-04 after   2687 steps, step:  0.24623E-04
 mylbfgs> Energy and RMS force=    -147.3414778        0.2189992475E-04 after   2688 steps, step:  0.38684E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2032798392E-04 after   2689 steps, step:  0.14986E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1775638771E-04 after   2690 steps, step:  0.11931E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2632089138E-04 after   2691 steps, step:  0.39961E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2067083068E-04 after   2692 steps, step:  0.24394E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1762576330E-04 after   2693 steps, step:  0.10704E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2337681144E-04 after   2694 steps, step:  0.44781E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3144343534E-04 after   2695 steps, step:  0.30851E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1941945830E-04 after   2696 steps, step:  0.38917E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1548372067E-04 after   2697 steps, step:  0.22630E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1698961611E-04 after   2698 steps, step:  0.20717E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.4252236974E-04 after   2699 steps, step:  0.58973E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1553115676E-04 after   2700 steps, step:  0.37376E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1231787373E-04 after   2701 steps, step:  0.30553E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1752829201E-04 after   2702 steps, step:  0.13272E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3410262337E-04 after   2703 steps, step:  0.32874E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1711178679E-04 after   2704 steps, step:  0.55643E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1292901872E-04 after   2705 steps, step:  0.21341E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1494605326E-04 after   2706 steps, step:  0.18608E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2372583140E-04 after   2707 steps, step:  0.41863E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.4084178593E-04 after   2708 steps, step:  0.66905E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1246307679E-04 after   2709 steps, step:  0.20680E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1190737318E-04 after   2710 steps, step:  0.42249E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1617058711E-04 after   2711 steps, step:  0.88422E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.2740548912E-04 after   2712 steps, step:  0.31676E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2071621993E-04 after   2713 steps, step:  0.51527E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1338483995E-04 after   2714 steps, step:  0.19773E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1801037872E-04 after   2715 steps, step:  0.36482E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2566359714E-04 after   2716 steps, step:  0.25531E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1909107933E-04 after   2717 steps, step:  0.21023E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2095802140E-04 after   2718 steps, step:  0.33761E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2185789422E-04 after   2719 steps, step:  0.18439E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1658426993E-04 after   2720 steps, step:  0.48537E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1585392820E-04 after   2721 steps, step:  0.31215E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2327173937E-04 after   2722 steps, step:  0.25980E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1623288764E-04 after   2723 steps, step:  0.10591E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1296152394E-04 after   2724 steps, step:  0.35397E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1573801270E-04 after   2725 steps, step:  0.14067E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2139312386E-04 after   2726 steps, step:  0.33308E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1703186638E-04 after   2727 steps, step:  0.96425E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1574871737E-04 after   2728 steps, step:  0.91511E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1958083837E-04 after   2729 steps, step:  0.27324E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2648013259E-04 after   2730 steps, step:  0.35158E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1300412612E-04 after   2731 steps, step:  0.59577E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1127648177E-04 after   2732 steps, step:  0.12400E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1241297206E-04 after   2733 steps, step:  0.10374E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2971180090E-04 after   2734 steps, step:  0.26691E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1180954564E-04 after   2735 steps, step:  0.14079E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1023030801E-04 after   2736 steps, step:  0.42217E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1443379855E-04 after   2737 steps, step:  0.14277E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3237796670E-04 after   2738 steps, step:  0.27790E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1614012554E-04 after   2739 steps, step:  0.10294E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1215663354E-04 after   2740 steps, step:  0.18798E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1495500795E-04 after   2741 steps, step:  0.19662E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2050821859E-04 after   2742 steps, step:  0.37249E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3818423375E-04 after   2743 steps, step:  0.73444E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1311198763E-04 after   2744 steps, step:  0.97629E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1279740787E-04 after   2745 steps, step:  0.31502E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1583799203E-04 after   2746 steps, step:  0.11835E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3003525468E-04 after   2747 steps, step:  0.37596E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1676759585E-04 after   2748 steps, step:  0.44453E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1308479244E-04 after   2749 steps, step:  0.23081E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1829532680E-04 after   2750 steps, step:  0.43337E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3097366531E-04 after   2751 steps, step:  0.41315E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1868698904E-04 after   2752 steps, step:  0.13679E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1389939790E-04 after   2753 steps, step:  0.20704E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1645182074E-04 after   2754 steps, step:  0.16819E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2974650502E-04 after   2755 steps, step:  0.50226E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1488943002E-04 after   2756 steps, step:  0.19350E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1355235120E-04 after   2757 steps, step:  0.12127E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1636761616E-04 after   2758 steps, step:  0.22575E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3123810894E-04 after   2759 steps, step:  0.39714E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1618191313E-04 after   2760 steps, step:  0.12228E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1360121728E-04 after   2761 steps, step:  0.15554E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1602577186E-04 after   2762 steps, step:  0.17052E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2693621202E-04 after   2763 steps, step:  0.43229E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2060642286E-04 after   2764 steps, step:  0.52635E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1487401443E-04 after   2765 steps, step:  0.17325E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2198796355E-04 after   2766 steps, step:  0.39156E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3100029499E-04 after   2767 steps, step:  0.32946E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1880800306E-04 after   2768 steps, step:  0.99799E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1449382170E-04 after   2769 steps, step:  0.34867E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1640831696E-04 after   2770 steps, step:  0.19609E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.5188455416E-04 after   2771 steps, step:  0.82334E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1599915554E-04 after   2772 steps, step:  0.13354E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1328242332E-04 after   2773 steps, step:  0.26411E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1660799966E-04 after   2774 steps, step:  0.16149E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3540233195E-04 after   2775 steps, step:  0.42857E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1811338270E-04 after   2776 steps, step:  0.25912E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1311710435E-04 after   2777 steps, step:  0.32627E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1579607712E-04 after   2778 steps, step:  0.28154E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3128247540E-04 after   2779 steps, step:  0.48514E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1619684405E-04 after   2780 steps, step:  0.21117E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1395319031E-04 after   2781 steps, step:  0.10246E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1631376300E-04 after   2782 steps, step:  0.16509E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2973464329E-04 after   2783 steps, step:  0.43812E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1779923965E-04 after   2784 steps, step:  0.39965E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1476644646E-04 after   2785 steps, step:  0.26924E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2563241358E-04 after   2786 steps, step:  0.51928E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2255087661E-04 after   2787 steps, step:  0.29536E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1716332655E-04 after   2788 steps, step:  0.11510E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2382821725E-04 after   2789 steps, step:  0.37373E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2275098024E-04 after   2790 steps, step:  0.21034E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1611531988E-04 after   2791 steps, step:  0.45046E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1348677639E-04 after   2792 steps, step:  0.37140E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1620038840E-04 after   2793 steps, step:  0.20430E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1743119183E-04 after   2794 steps, step:  0.64237E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3555412954E-04 after   2795 steps, step:  0.46671E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1847795527E-04 after   2796 steps, step:  0.60392E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1309754898E-04 after   2797 steps, step:  0.96147E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1523082728E-04 after   2798 steps, step:  0.19842E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.4307023840E-04 after   2799 steps, step:  0.63078E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1519949868E-04 after   2800 steps, step:  0.19426E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1207528070E-04 after   2801 steps, step:  0.13205E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1484235575E-04 after   2802 steps, step:  0.25872E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2623458933E-04 after   2803 steps, step:  0.37478E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1550467069E-04 after   2804 steps, step:  0.40821E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1222842686E-04 after   2805 steps, step:  0.14574E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2174478125E-04 after   2806 steps, step:  0.28868E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2414903115E-04 after   2807 steps, step:  0.30411E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1583584575E-04 after   2808 steps, step:  0.11776E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1449283955E-04 after   2809 steps, step:  0.42026E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1832271846E-04 after   2810 steps, step:  0.22496E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1629936180E-04 after   2811 steps, step:  0.29478E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.4791095040E-04 after   2812 steps, step:  0.64104E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1253772617E-04 after   2813 steps, step:  0.37163E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1004367927E-04 after   2814 steps, step:  0.42811E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1285439628E-04 after   2815 steps, step:  0.13707E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2361044292E-04 after   2816 steps, step:  0.26529E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1410131123E-04 after   2817 steps, step:  0.39363E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1116910213E-04 after   2818 steps, step:  0.29074E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1680009120E-04 after   2819 steps, step:  0.34090E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1382422422E-04 after   2820 steps, step:  0.92891E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1359278561E-04 after   2821 steps, step:  0.10589E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1722696423E-04 after   2822 steps, step:  0.26817E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2799124880E-04 after   2823 steps, step:  0.45468E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1363941145E-04 after   2824 steps, step:  0.71750E-05
 mylbfgs> Energy and RMS force=    -147.3414779        0.1270570403E-04 after   2825 steps, step:  0.19620E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1470550629E-04 after   2826 steps, step:  0.25809E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.3610574062E-04 after   2827 steps, step:  0.51332E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1406935193E-04 after   2828 steps, step:  0.21854E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1112613114E-04 after   2829 steps, step:  0.11624E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1372027081E-04 after   2830 steps, step:  0.19212E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.1859798042E-04 after   2831 steps, step:  0.34761E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.2609468215E-04 after   2832 steps, step:  0.60319E-04
 mylbfgs> Energy and RMS force=    -147.3414779        0.9738384167E-05 after   2833 steps, step:  0.81882E-05
 mylbfgs> Final energy is   -147.34147792281561    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> Ignoring the      6 lowest Hessian eigenvalues
 geopt> undoing mass weighting
 JRP           1         654           6
 geopt> ln product scaled to desired frequency units by      39721.41524    
 geopt> Log product of      648 positive Hessian eigenvalues=    42274.2087414408
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.00089         0.00108         0.00184     32711.61121     55614.69161     67735.49979
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 
 geopt>                          **** CONVERGED ****
 
OPTIM> Reoptimised initial end point coordinates:
     25.11724185         25.15182115         33.95054480    
     26.09290536         25.21010953         33.70094095    
     25.03561651         25.22402599         34.95306257    
     24.63133174         25.92973767         33.53031338    
     24.53105100         23.87490470         33.46865530    
     23.48897523         23.83827085         33.78874756    
     24.54956066         23.79124966         31.93607930    
     25.58013861         23.78726628         31.57516906    
     24.06234216         22.86831615         31.61569447    
     23.85750629         24.90127664         31.38202044    
     23.84935224         24.79554098         30.41630191    
     25.24600216         22.66074107         34.06467367    
     26.43859466         22.72396702         34.37564163    
     24.53167162         21.53961788         34.22268518    
     23.55463235         21.54471362         33.96032701    
     25.07786234         20.27378742         34.74210760    
     25.65430310         20.48905429         35.64408780    
     23.92238437         19.33727979         35.13022667    
     23.31452896         19.15195775         34.24480315    
     24.33645742         18.37693099         35.43826234    
     23.02657720         19.81345317         36.23485026    
     23.43558802         20.20787259         37.46250874    
     24.46727943         20.23315498         37.80034442    
     22.34127729         20.55089501         38.23091016    
     22.41339241         20.81000571         39.21895706    
     21.16401021         20.41726048         37.52911264    
     19.82084265         20.65490710         37.85776815    
     19.55523826         21.03223888         38.83614804    
     18.82884837         20.40090830         36.89519992    
     17.78738524         20.58403891         37.12570426    
     19.18990824         19.91081729         35.62701808    
     18.42012164         19.71401462         34.89026320    
     20.54264406         19.68019064         35.30654177    
     20.80554531         19.30646843         34.32624969    
     21.56753407         19.93147999         36.24701184    
     26.02708216         19.56646657         33.75565653    
     25.97553150         19.78487339         32.54100765    
     26.87473979         18.68038989         34.28717646    
     26.87968083         18.56128581         35.28999443    
     27.71566327         17.75092907         33.50880656    
     28.16207410         18.29587548         32.67569187    
     28.86314888         17.19208797         34.36971719    
     29.38701115         16.41727071         33.80918371    
     29.87039539         18.27913524         34.74488796    
     29.39606166         19.04422293         35.36053183    
     30.70032889         17.83736256         35.29730557    
     30.26378410         18.74182305         33.83915995    
     28.37418042         16.64135027         35.57843610    
     29.15059686         16.30198132         36.04891928    
     26.89946993         16.59282903         32.91241069    
     25.80632765         16.27101334         33.38910759    
     27.43380305         15.94828741         31.86783713    
     28.33663816         16.24634832         31.52638888    
     26.77013013         14.84430437         31.16099630    
     25.75688913         15.15854004         30.91133941    
     27.51405980         14.56349417         29.84644949    
     27.59563084         15.49893564         29.29011958    
     28.52800360         14.23507275         30.08044563    
     26.88973472         13.53873807         28.94393663    
     26.12007223         13.81583052         27.86704917    
     25.86866261         14.81467965         27.52433313    
     25.71488048         12.64098062         27.26447066    
     25.12183402         12.61262905         26.44101527    
     26.22072255         11.53714055         27.91517027    
     26.10892113         10.15754773         27.68574249    
     25.52336076         9.789552370         26.85377359    
     26.76941104         9.264219192         28.54635901    
     26.69569844         8.195227515         28.38276540    
     27.53171491         9.761979487         29.61855274    
     28.04630830         9.070589559         30.27588412    
     27.64179752         11.14992220         29.83577664    
     28.24648828         11.51591042         30.65483256    
     26.98497788         12.07749375         28.99475859    
     26.67679800         13.57380254         32.02456972    
     27.63948162         13.19277727         32.69731644    
     25.52713213         12.89567301         31.97432960    
     24.77400211         13.29410756         31.43066365    
     25.26189137         11.62346674         32.66671339    
     26.14951392         10.99176624         32.59332443    
     25.00243363         11.86960463         34.17385420    
     24.66237388         10.93893673         34.63019327    
     25.95275796         12.12639793         34.64284301    
     23.99693536         12.98736902         34.49965087    
     23.05360553         12.78045655         33.99780967    
     24.37188186         13.94114241         34.12485874    
     23.75088678         13.11399014         36.01365190    
     22.60989304         12.84793177         36.46940095    
     24.68175205         13.52100162         36.75535934    
     24.11963418         10.84820551         31.96950960    
     23.00739888         10.71019060         32.48537349    
     24.39292857         10.34265971         30.76152255    
     25.31914914         10.48788877         30.37828464    
     23.40102947         9.689273902         29.89434677    
     22.74332906         9.064895561         30.50058566    
     23.91266704         9.033533144         29.19012084    
     22.53734475         10.67275105         29.08930254    
     22.88511281         11.84499454         28.92393127    
     21.40027130         10.19371486         28.57305387    
     21.17240274         9.222671884         28.74491963    
     20.50579320         10.95841080         27.68718814    
     21.13073598         11.53967027         27.00566280    
     19.69048956         9.970393972         26.82962016    
     19.20865008         10.52483600         26.02348623    
     20.35896374         9.243499298         26.36742518    
     18.62816967         9.219288145         27.62199850    
     18.92300314         8.392885526         28.47528474    
     17.36281339         9.486808860         27.38473926    
     17.10658143         10.16478971         26.68158173    
     16.65827193         8.986193536         27.90668486    
     19.59264264         11.97644170         28.41156778    
     19.04040418         12.87098437         27.76338623    
     19.43559086         11.85335312         29.73788924    
     19.90912422         11.07759938         30.18304107    
     18.66484982         12.76255783         30.60904237    
     18.72826454         13.77574903         30.20567188    
     17.18651834         12.32646636         30.62109691    
     16.83206403         12.25808774         29.59098781    
     17.10165909         11.33812536         31.07711600    
     16.28644859         13.31617056         31.37826446    
     16.58683769         13.35652942         32.42613940    
     16.39716126         14.30928584         30.93982114    
     14.81356516         12.89260783         31.30012477    
     14.50207819         12.85988833         30.25420895    
     14.70033065         11.89871864         31.73763089    
     13.93621259         13.89214942         32.06455724    
     14.07534671         14.88692088         31.63021769    
     14.27102833         13.93065267         33.10571856    
     12.49963697         13.51352885         32.00945638    
     11.93012306         14.17835471         32.51575690    
     12.34271458         12.60332000         32.42045321    
     12.16223935         13.48749338         31.05682163    
     19.26385547         12.76976374         32.02110160    
     19.57403646         11.70817377         32.56685283    
     19.45491851         13.96000402         32.59270800    
     19.13664691         14.77842661         32.09581495    
     20.29888410         14.17863166         33.77905370    
     20.86277001         13.26651813         33.97674625    
     21.32834881         15.28475370         33.48278046    
     22.05614317         15.31187307         34.29442734    
     20.80408301         16.24163651         33.49022613    
     22.07837148         15.18995858         32.17867000    
     22.36657703         14.05564420         31.49704798    
     22.09578934         13.05436631         31.81301802    
     22.99298313         14.36329102         30.30692334    
     23.19660314         13.65980344         29.59524016    
     23.17274584         15.72248518         30.16942182    
     23.73560773         16.51862785         29.16087243    
     24.12794558         16.06385394         28.26359315    
     23.77728300         17.91302752         29.33083655    
     24.21451556         18.54193907         28.56420106    
     23.24308626         18.49187996         30.49643537    
     23.27479781         19.56732829         30.62335733    
     22.66120267         17.68458363         31.49414153    
     22.23937846         18.14167042         32.37781707    
     22.61397192         16.27868623         31.36123049    
     19.48906152         14.47064455         35.05229672    
     18.37771743         15.00658657         34.99469959    
     20.05472856         14.12639025         36.21137686    
     20.97789448         13.70208443         36.18570580    
     19.44795211         14.33559861         37.53942994    
     18.36941572         14.19581893         37.45005393    
     19.95062076         13.30255144         38.56749011    
     19.47202331         13.51202658         39.52552311    
     19.59520913         11.86852103         38.17049054    
     20.09239101         11.59150531         37.24059504    
     19.90651882         11.18396937         38.96014675    
     18.51621692         11.78221018         38.03957911    
     21.34979780         13.36267509         38.74834326    
     21.76740615         13.13927203         37.88647264    
     19.67546630         15.75662013         38.07604945    
     20.64883929         16.42762283         37.71743806    
     18.78623100         16.21859620         38.96410938    
     18.00622724         15.63029915         39.22181685    
     18.93502252         17.50037644         39.66548198    
     19.24627163         18.25679252         38.94520883    
     17.57818618         17.93227759         40.24353063    
     17.27527009         17.21861960         41.01147154    
     16.83622173         17.88244237         39.44541610    
     17.52359391         19.31278454         40.83230850    
     18.12377803         19.70921216         41.97940922    
     18.72209667         19.07191565         42.62502321    
     17.86652388         21.04789436         42.20407223    
     18.22370408         21.55720751         43.00700965    
     17.06355185         21.58239646         41.21977661    
     16.52892769         22.86293592         41.01122946    
     16.74247041         23.66279391         41.70792089    
     15.71159995         23.08935024         39.89050707    
     15.28975085         24.07214058         39.71391636    
     15.43681826         22.03449609         39.00099935    
     14.80183822         22.21135182         38.14062654    
     15.97889098         20.75205260         39.22080446    
     15.75603359         19.94948415         38.52989713    
     16.81478848         20.49194335         40.33076856    
     20.01415862         17.39257529         40.75717146    
     19.94970597         16.49749686         41.60948206    
     21.00233168         18.29778189         40.73533054    
     20.97430037         19.00546137         40.01458703    
     22.15722621         18.32459239         41.65675569    
     21.82029660         17.98348443         42.63572068    
     23.23324374         17.32951530         41.16970516    
     22.79231247         16.33133224         41.14442963    
     24.04605020         17.30895732         41.89770253    
     23.82213235         17.64160428         39.78272243    
     24.37897597         18.57810438         39.83152001    
     23.01763713         17.74162247         39.05363368    
     24.75812295         16.51631859         39.32045961    
     25.54915519         16.37605775         40.05961089    
     24.18586530         15.59073100         39.23097528    
     25.38348830         16.86208180         37.96320481    
     24.58030170         17.07034640         37.24995967    
     25.98508360         17.76920476         38.07720949    
     26.23062788         15.75100175         37.45666141    
     25.66379180         14.92497140         37.25405329    
     26.71563917         16.01054776         36.60269362    
     26.93119599         15.48431571         38.13478812    
     22.72781754         19.73500894         41.89539914    
     22.51145667         20.64466766         41.05799865    
     23.38009328         19.93427014         42.94865683    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -154.1997080        0.1100806493     after      0 steps
 energy increase:    -154.199708006337     to     -151.110361175872     decreasing step to  0.10000000E-01
 energy increase:    -154.199708006337     to     -154.194155692780     decreasing step to  0.10000000E-02
 mylbfgs> Energy and RMS force=    -154.2021861        0.8431469338E-01 after      1 steps, step:  0.10000E-02
 mylbfgs> Energy and RMS force=    -154.2066788        0.2582981531E-01 after      2 steps, step:  0.39494E-02
 mylbfgs> Energy and RMS force=    -154.2073295        0.2200193033E-01 after      3 steps, step:  0.13252E-02
 mylbfgs> Energy and RMS force=    -154.2083313        0.3012551510E-01 after      4 steps, step:  0.48261E-02
 mylbfgs> Energy and RMS force=    -154.2086906        0.3092279791E-01 after      5 steps, step:  0.28435E-02
 mylbfgs> Energy and RMS force=    -154.2090396        0.1477007525E-01 after      6 steps, step:  0.83976E-03
 mylbfgs> Energy and RMS force=    -154.2093541        0.1139090232E-01 after      7 steps, step:  0.12367E-02
 mylbfgs> Energy and RMS force=    -154.2098412        0.1788661220E-01 after      8 steps, step:  0.33031E-02
 mylbfgs> Energy and RMS force=    -154.2104624        0.2016886919E-01 after      9 steps, step:  0.50077E-02
 mylbfgs> Energy and RMS force=    -154.2107383        0.6066417100E-01 after     10 steps, step:  0.13280E-01
 mylbfgs> Energy and RMS force=    -154.2120777        0.2033006213E-01 after     11 steps, step:  0.35843E-02
 mylbfgs> Energy and RMS force=    -154.2127316        0.1458680208E-01 after     12 steps, step:  0.35172E-02
 mylbfgs> Energy and RMS force=    -154.2134995        0.2057397212E-01 after     13 steps, step:  0.78268E-02
 mylbfgs> Energy and RMS force=    -154.2144310        0.2046160071E-01 after     14 steps, step:  0.10380E-01
 energy increase:    -154.214430973436     to     -154.212518969802     decreasing step to  0.26078744E-02
 mylbfgs> Energy and RMS force=    -154.2146790        0.1973110109E-01 after     15 steps, step:  0.26079E-02
 mylbfgs> Energy and RMS force=    -154.2157379        0.1573060054E-01 after     16 steps, step:  0.15758E-01
 mylbfgs> Energy and RMS force=    -154.2165231        0.1381362797E-01 after     17 steps, step:  0.92529E-02
 mylbfgs> Energy and RMS force=    -154.2168229        0.4324218668E-01 after     18 steps, step:  0.14801E-01
 mylbfgs> Energy and RMS force=    -154.2175134        0.1238695017E-01 after     19 steps, step:  0.23197E-02
 mylbfgs> Energy and RMS force=    -154.2176637        0.1080434446E-01 after     20 steps, step:  0.17347E-02
 mylbfgs> Energy and RMS force=    -154.2181745        0.1314182548E-01 after     21 steps, step:  0.41659E-02
 mylbfgs> Energy and RMS force=    -154.2184132        0.3268742064E-01 after     22 steps, step:  0.90851E-02
 mylbfgs> Energy and RMS force=    -154.2188737        0.1338482532E-01 after     23 steps, step:  0.48100E-02
 mylbfgs> Energy and RMS force=    -154.2191117        0.9649514876E-02 after     24 steps, step:  0.57338E-02
 mylbfgs> Energy and RMS force=    -154.2193558        0.1138967317E-01 after     25 steps, step:  0.62442E-02
 mylbfgs> Energy and RMS force=    -154.2197407        0.1363114176E-01 after     26 steps, step:  0.76127E-02
 energy increase:    -154.219740708216     to     -154.219582786457     decreasing step to  0.15387747E-02
 mylbfgs> Energy and RMS force=    -154.2198370        0.1227071150E-01 after     27 steps, step:  0.15388E-02
 mylbfgs> Energy and RMS force=    -154.2203043        0.9768077414E-02 after     28 steps, step:  0.94528E-02
 mylbfgs> Energy and RMS force=    -154.2206285        0.1389283398E-01 after     29 steps, step:  0.66251E-02
 mylbfgs> Energy and RMS force=    -154.2209465        0.1320264382E-01 after     30 steps, step:  0.10069E-01
 mylbfgs> Energy and RMS force=    -154.2211231        0.9032384243E-02 after     31 steps, step:  0.22958E-02
 mylbfgs> Energy and RMS force=    -154.2212526        0.8362161089E-02 after     32 steps, step:  0.17475E-02
 mylbfgs> Energy and RMS force=    -154.2214615        0.1221008695E-01 after     33 steps, step:  0.37648E-02
 mylbfgs> Energy and RMS force=    -154.2216730        0.1304542627E-01 after     34 steps, step:  0.77069E-02
 mylbfgs> Energy and RMS force=    -154.2218419        0.8799969066E-02 after     35 steps, step:  0.54869E-02
 mylbfgs> Energy and RMS force=    -154.2219950        0.7997978218E-02 after     36 steps, step:  0.65459E-02
 mylbfgs> Energy and RMS force=    -154.2221477        0.1084012662E-01 after     37 steps, step:  0.51448E-02
 mylbfgs> Energy and RMS force=    -154.2223492        0.8737508483E-02 after     38 steps, step:  0.52818E-02
 mylbfgs> Energy and RMS force=    -154.2224970        0.1200103612E-01 after     39 steps, step:  0.44715E-02
 mylbfgs> Energy and RMS force=    -154.2226346        0.7551017521E-02 after     40 steps, step:  0.19777E-02
 mylbfgs> Energy and RMS force=    -154.2227867        0.7956736803E-02 after     41 steps, step:  0.25377E-02
 mylbfgs> Energy and RMS force=    -154.2229486        0.1428094217E-01 after     42 steps, step:  0.64551E-02
 mylbfgs> Energy and RMS force=    -154.2231128        0.8937054424E-02 after     43 steps, step:  0.66521E-02
 mylbfgs> Energy and RMS force=    -154.2232281        0.7255478508E-02 after     44 steps, step:  0.44264E-02
 mylbfgs> Energy and RMS force=    -154.2234010        0.8921371000E-02 after     45 steps, step:  0.68645E-02
 mylbfgs> Energy and RMS force=    -154.2235094        0.1632603068E-01 after     46 steps, step:  0.72403E-02
 mylbfgs> Energy and RMS force=    -154.2236609        0.8960281988E-02 after     47 steps, step:  0.18242E-02
 mylbfgs> Energy and RMS force=    -154.2238190        0.7729000724E-02 after     48 steps, step:  0.32807E-02
 mylbfgs> Energy and RMS force=    -154.2239475        0.9430610639E-02 after     49 steps, step:  0.37082E-02
 mylbfgs> Energy and RMS force=    -154.2241262        0.1926504881E-01 after     50 steps, step:  0.10861E-01
 mylbfgs> Energy and RMS force=    -154.2243467        0.9080999785E-02 after     51 steps, step:  0.71721E-02
 mylbfgs> Energy and RMS force=    -154.2244709        0.7340803589E-02 after     52 steps, step:  0.40042E-02
 mylbfgs> Energy and RMS force=    -154.2246364        0.8777890750E-02 after     53 steps, step:  0.65155E-02
 mylbfgs> Energy and RMS force=    -154.2247495        0.1791811668E-01 after     54 steps, step:  0.83824E-02
 mylbfgs> Energy and RMS force=    -154.2249190        0.9264781827E-02 after     55 steps, step:  0.37951E-02
 mylbfgs> Energy and RMS force=    -154.2250598        0.7001174181E-02 after     56 steps, step:  0.40849E-02
 mylbfgs> Energy and RMS force=    -154.2251682        0.7910762126E-02 after     57 steps, step:  0.39877E-02
 mylbfgs> Energy and RMS force=    -154.2253215        0.1387006684E-01 after     58 steps, step:  0.81891E-02
 mylbfgs> Energy and RMS force=    -154.2254899        0.8821437237E-02 after     59 steps, step:  0.83114E-02
 mylbfgs> Energy and RMS force=    -154.2256088        0.6802641495E-02 after     60 steps, step:  0.34999E-02
 mylbfgs> Energy and RMS force=    -154.2257597        0.1111958621E-01 after     61 steps, step:  0.69775E-02
 mylbfgs> Energy and RMS force=    -154.2258793        0.1059331290E-01 after     62 steps, step:  0.50557E-02
 mylbfgs> Energy and RMS force=    -154.2259872        0.8523502965E-02 after     63 steps, step:  0.30914E-02
 mylbfgs> Energy and RMS force=    -154.2261754        0.1248176186E-01 after     64 steps, step:  0.10840E-01
 mylbfgs> Energy and RMS force=    -154.2262530        0.1233437700E-01 after     65 steps, step:  0.58602E-02
 mylbfgs> Energy and RMS force=    -154.2263257        0.7014182375E-02 after     66 steps, step:  0.10073E-02
 mylbfgs> Energy and RMS force=    -154.2264392        0.5623172482E-02 after     67 steps, step:  0.25900E-02
 mylbfgs> Energy and RMS force=    -154.2265308        0.7431017764E-02 after     68 steps, step:  0.46625E-02
 mylbfgs> Energy and RMS force=    -154.2267060        0.9188105290E-02 after     69 steps, step:  0.84843E-02
 energy increase:    -154.226706017447     to     -154.226503492265     decreasing step to  0.21916937E-02
 mylbfgs> Energy and RMS force=    -154.2267533        0.7963699633E-02 after     70 steps, step:  0.21917E-02
 mylbfgs> Energy and RMS force=    -154.2269439        0.6361782183E-02 after     71 steps, step:  0.13104E-01
 mylbfgs> Energy and RMS force=    -154.2271086        0.5826176110E-02 after     72 steps, step:  0.87168E-02
 mylbfgs> Energy and RMS force=    -154.2271287        0.2704923760E-01 after     73 steps, step:  0.20336E-01
 mylbfgs> Energy and RMS force=    -154.2274330        0.6768339478E-02 after     74 steps, step:  0.29567E-02
 mylbfgs> Energy and RMS force=    -154.2274808        0.5151043855E-02 after     75 steps, step:  0.27712E-02
 mylbfgs> Energy and RMS force=    -154.2275988        0.6748890721E-02 after     76 steps, step:  0.25248E-02
 mylbfgs> Energy and RMS force=    -154.2276764        0.1522687569E-01 after     77 steps, step:  0.10046E-01
 mylbfgs> Energy and RMS force=    -154.2277813        0.7296484204E-02 after     78 steps, step:  0.37000E-02
 mylbfgs> Energy and RMS force=    -154.2278591        0.5174741693E-02 after     79 steps, step:  0.79673E-02
 mylbfgs> Energy and RMS force=    -154.2279160        0.6023332137E-02 after     80 steps, step:  0.56411E-02
 mylbfgs> Energy and RMS force=    -154.2280142        0.1300159732E-01 after     81 steps, step:  0.98438E-02
 mylbfgs> Energy and RMS force=    -154.2281260        0.6700814380E-02 after     82 steps, step:  0.62818E-02
 mylbfgs> Energy and RMS force=    -154.2281941        0.5220302435E-02 after     83 steps, step:  0.22752E-02
 mylbfgs> Energy and RMS force=    -154.2282949        0.5702349707E-02 after     84 steps, step:  0.27959E-02
 mylbfgs> Energy and RMS force=    -154.2283332        0.1455927384E-01 after     85 steps, step:  0.56359E-02
 mylbfgs> Energy and RMS force=    -154.2284274        0.6522166283E-02 after     86 steps, step:  0.21548E-02
 mylbfgs> Energy and RMS force=    -154.2284969        0.4914535115E-02 after     87 steps, step:  0.56275E-02
 mylbfgs> Energy and RMS force=    -154.2285603        0.5915688822E-02 after     88 steps, step:  0.69636E-02
 mylbfgs> Energy and RMS force=    -154.2286661        0.6797031092E-02 after     89 steps, step:  0.69060E-02
 mylbfgs> Energy and RMS force=    -154.2286259        0.2115113996E-01 after     90 steps, step:  0.16703E-01
 mylbfgs> Energy and RMS force=    -154.2288188        0.4993848320E-02 after     91 steps, step:  0.67056E-02
 mylbfgs> Energy and RMS force=    -154.2288545        0.4453799328E-02 after     92 steps, step:  0.20311E-02
 mylbfgs> Energy and RMS force=    -154.2289477        0.6149834076E-02 after     93 steps, step:  0.24929E-02
 mylbfgs> Energy and RMS force=    -154.2290023        0.1445345919E-01 after     94 steps, step:  0.73210E-02
 mylbfgs> Energy and RMS force=    -154.2290987        0.5948909401E-02 after     95 steps, step:  0.53496E-02
 mylbfgs> Energy and RMS force=    -154.2291494        0.4369182389E-02 after     96 steps, step:  0.63325E-02
 mylbfgs> Energy and RMS force=    -154.2291991        0.5192620139E-02 after     97 steps, step:  0.64658E-02
 mylbfgs> Energy and RMS force=    -154.2292813        0.6113536223E-02 after     98 steps, step:  0.67808E-02
 mylbfgs> Energy and RMS force=    -154.2291928        0.2359916936E-01 after     99 steps, step:  0.11601E-01
 mylbfgs> Energy and RMS force=    -154.2293945        0.4668334126E-02 after    100 steps, step:  0.46780E-02
 mylbfgs> Energy and RMS force=    -154.2294184        0.3511870859E-02 after    101 steps, step:  0.20627E-02
 mylbfgs> Energy and RMS force=    -154.2294688        0.4537458451E-02 after    102 steps, step:  0.24442E-02
 mylbfgs> Energy and RMS force=    -154.2295257        0.6066152159E-02 after    103 steps, step:  0.33800E-02
 mylbfgs> Energy and RMS force=    -154.2295658        0.1152470583E-01 after    104 steps, step:  0.10357E-01
 mylbfgs> Energy and RMS force=    -154.2296412        0.4334349757E-02 after    105 steps, step:  0.36091E-02
 mylbfgs> Energy and RMS force=    -154.2296744        0.4306998926E-02 after    106 steps, step:  0.36384E-02
 mylbfgs> Energy and RMS force=    -154.2297217        0.5468406197E-02 after    107 steps, step:  0.47931E-02
 mylbfgs> Energy and RMS force=    -154.2297810        0.1025817936E-01 after    108 steps, step:  0.71244E-02
 mylbfgs> Energy and RMS force=    -154.2298504        0.5185669181E-02 after    109 steps, step:  0.43566E-02
 mylbfgs> Energy and RMS force=    -154.2298930        0.3943259384E-02 after    110 steps, step:  0.22631E-02
 mylbfgs> Energy and RMS force=    -154.2299436        0.4896121939E-02 after    111 steps, step:  0.27037E-02
 mylbfgs> Energy and RMS force=    -154.2299909        0.8161747105E-02 after    112 steps, step:  0.41359E-02
 mylbfgs> Energy and RMS force=    -154.2300514        0.5599593454E-02 after    113 steps, step:  0.54265E-02
 mylbfgs> Energy and RMS force=    -154.2301052        0.4203166089E-02 after    114 steps, step:  0.63048E-02
 mylbfgs> Energy and RMS force=    -154.2301458        0.7232349899E-02 after    115 steps, step:  0.73664E-02
 mylbfgs> Energy and RMS force=    -154.2301842        0.4978816704E-02 after    116 steps, step:  0.23605E-02
 mylbfgs> Energy and RMS force=    -154.2302277        0.4887802288E-02 after    117 steps, step:  0.19440E-02
 mylbfgs> Energy and RMS force=    -154.2302838        0.5640422983E-02 after    118 steps, step:  0.37960E-02
 mylbfgs> Energy and RMS force=    -154.2303047        0.1205889495E-01 after    119 steps, step:  0.59960E-02
 mylbfgs> Energy and RMS force=    -154.2303627        0.5291876305E-02 after    120 steps, step:  0.83691E-03
 mylbfgs> Energy and RMS force=    -154.2304040        0.4430315927E-02 after    121 steps, step:  0.21719E-02
 mylbfgs> Energy and RMS force=    -154.2304519        0.5610109492E-02 after    122 steps, step:  0.48297E-02
 mylbfgs> Energy and RMS force=    -154.2305136        0.5343880751E-02 after    123 steps, step:  0.63643E-02
 mylbfgs> Energy and RMS force=    -154.2305369        0.1673601501E-01 after    124 steps, step:  0.11116E-01
 mylbfgs> Energy and RMS force=    -154.2306356        0.4158353480E-02 after    125 steps, step:  0.32646E-02
 mylbfgs> Energy and RMS force=    -154.2306618        0.3020296247E-02 after    126 steps, step:  0.72518E-03
 mylbfgs> Energy and RMS force=    -154.2306969        0.3708328918E-02 after    127 steps, step:  0.21782E-02
 mylbfgs> Energy and RMS force=    -154.2307193        0.1064759260E-01 after    128 steps, step:  0.46079E-02
 mylbfgs> Energy and RMS force=    -154.2307656        0.4748616909E-02 after    129 steps, step:  0.20022E-02
 mylbfgs> Energy and RMS force=    -154.2308018        0.3166398986E-02 after    130 steps, step:  0.36481E-02
 mylbfgs> Energy and RMS force=    -154.2308277        0.3849947828E-02 after    131 steps, step:  0.34345E-02
 mylbfgs> Energy and RMS force=    -154.2308827        0.5541190247E-02 after    132 steps, step:  0.53947E-02
 mylbfgs> Energy and RMS force=    -154.2308816        0.1384022317E-01 after    133 steps, step:  0.11872E-01
 mylbfgs> Energy and RMS force=    -154.2309619        0.3430120760E-02 after    134 steps, step:  0.29216E-02
 mylbfgs> Energy and RMS force=    -154.2309769        0.3118128970E-02 after    135 steps, step:  0.92689E-03
 mylbfgs> Energy and RMS force=    -154.2310115        0.4077787318E-02 after    136 steps, step:  0.15555E-02
 mylbfgs> Energy and RMS force=    -154.2310402        0.9856288506E-02 after    137 steps, step:  0.50445E-02
 mylbfgs> Energy and RMS force=    -154.2310870        0.4475930370E-02 after    138 steps, step:  0.37286E-02
 mylbfgs> Energy and RMS force=    -154.2311162        0.3476388002E-02 after    139 steps, step:  0.42624E-02
 mylbfgs> Energy and RMS force=    -154.2311453        0.3927344390E-02 after    140 steps, step:  0.45659E-02
 mylbfgs> Energy and RMS force=    -154.2311915        0.4561007992E-02 after    141 steps, step:  0.56303E-02
 mylbfgs> Energy and RMS force=    -154.2311458        0.1705347393E-01 after    142 steps, step:  0.10024E-01
 mylbfgs> Energy and RMS force=    -154.2312506        0.3377599785E-02 after    143 steps, step:  0.34945E-02
 mylbfgs> Energy and RMS force=    -154.2312631        0.2667031150E-02 after    144 steps, step:  0.10494E-02
 mylbfgs> Energy and RMS force=    -154.2312927        0.3535309154E-02 after    145 steps, step:  0.11456E-02
 mylbfgs> Energy and RMS force=    -154.2313257        0.4956774146E-02 after    146 steps, step:  0.31226E-02
 mylbfgs> Energy and RMS force=    -154.2313517        0.7431695290E-02 after    147 steps, step:  0.80730E-02
 mylbfgs> Energy and RMS force=    -154.2313848        0.3022755316E-02 after    148 steps, step:  0.19249E-02
 mylbfgs> Energy and RMS force=    -154.2314010        0.3021334004E-02 after    149 steps, step:  0.22210E-02
 mylbfgs> Energy and RMS force=    -154.2314202        0.3725257390E-02 after    150 steps, step:  0.25595E-02
 mylbfgs> Energy and RMS force=    -154.2314458        0.7882635185E-02 after    151 steps, step:  0.53546E-02
 mylbfgs> Energy and RMS force=    -154.2314796        0.3744887600E-02 after    152 steps, step:  0.24749E-02
 mylbfgs> Energy and RMS force=    -154.2315000        0.2999760271E-02 after    153 steps, step:  0.10712E-02
 mylbfgs> Energy and RMS force=    -154.2315238        0.3634764568E-02 after    154 steps, step:  0.17094E-02
 mylbfgs> Energy and RMS force=    -154.2315540        0.5177773693E-02 after    155 steps, step:  0.38036E-02
 mylbfgs> Energy and RMS force=    -154.2315908        0.4854691477E-02 after    156 steps, step:  0.61416E-02
 mylbfgs> Energy and RMS force=    -154.2316228        0.3728626970E-02 after    157 steps, step:  0.40072E-02
 mylbfgs> Energy and RMS force=    -154.2316553        0.4339326204E-02 after    158 steps, step:  0.51988E-02
 mylbfgs> Energy and RMS force=    -154.2316782        0.4405282108E-02 after    159 steps, step:  0.22483E-02
 mylbfgs> Energy and RMS force=    -154.2317079        0.3773580491E-02 after    160 steps, step:  0.25640E-02
 mylbfgs> Energy and RMS force=    -154.2317283        0.8089917939E-02 after    161 steps, step:  0.55944E-02
 mylbfgs> Energy and RMS force=    -154.2317584        0.3321257873E-02 after    162 steps, step:  0.12884E-02
 mylbfgs> Energy and RMS force=    -154.2317722        0.2978643320E-02 after    163 steps, step:  0.66339E-03
 mylbfgs> Energy and RMS force=    -154.2318004        0.3675133087E-02 after    164 steps, step:  0.34528E-02
 mylbfgs> Energy and RMS force=    -154.2318145        0.7224920514E-02 after    165 steps, step:  0.45628E-02
 mylbfgs> Energy and RMS force=    -154.2318375        0.3420055286E-02 after    166 steps, step:  0.19215E-02
 mylbfgs> Energy and RMS force=    -154.2318558        0.2538309874E-02 after    167 steps, step:  0.23296E-02
 mylbfgs> Energy and RMS force=    -154.2318722        0.3310240367E-02 after    168 steps, step:  0.23143E-02
 mylbfgs> Energy and RMS force=    -154.2318998        0.4069507874E-02 after    169 steps, step:  0.36839E-02
 mylbfgs> Energy and RMS force=    -154.2318963        0.1048253605E-01 after    170 steps, step:  0.74777E-02
 mylbfgs> Energy and RMS force=    -154.2319425        0.2807525238E-02 after    171 steps, step:  0.15870E-02
 mylbfgs> Energy and RMS force=    -154.2319545        0.2501077416E-02 after    172 steps, step:  0.28547E-03
 mylbfgs> Energy and RMS force=    -154.2319769        0.3437140713E-02 after    173 steps, step:  0.19178E-02
 mylbfgs> Energy and RMS force=    -154.2320063        0.3989405761E-02 after    174 steps, step:  0.40429E-02
 mylbfgs> Energy and RMS force=    -154.2319851        0.1285372088E-01 after    175 steps, step:  0.11442E-01
 mylbfgs> Energy and RMS force=    -154.2320515        0.2622003981E-02 after    176 steps, step:  0.20590E-02
 mylbfgs> Energy and RMS force=    -154.2320607        0.2190518314E-02 after    177 steps, step:  0.43206E-03
 mylbfgs> Energy and RMS force=    -154.2320803        0.2936414898E-02 after    178 steps, step:  0.25406E-02
 mylbfgs> Energy and RMS force=    -154.2320967        0.5660330830E-02 after    179 steps, step:  0.33220E-02
 mylbfgs> Energy and RMS force=    -154.2321188        0.3139906443E-02 after    180 steps, step:  0.29186E-02
 mylbfgs> Energy and RMS force=    -154.2321391        0.2536812067E-02 after    181 steps, step:  0.25878E-02
 mylbfgs> Energy and RMS force=    -154.2321578        0.3573862327E-02 after    182 steps, step:  0.26226E-02
 mylbfgs> Energy and RMS force=    -154.2321770        0.5416066695E-02 after    183 steps, step:  0.45589E-02
 mylbfgs> Energy and RMS force=    -154.2321989        0.3159739550E-02 after    184 steps, step:  0.19324E-02
 mylbfgs> Energy and RMS force=    -154.2322205        0.2781988700E-02 after    185 steps, step:  0.25713E-02
 mylbfgs> Energy and RMS force=    -154.2322355        0.3634751091E-02 after    186 steps, step:  0.24670E-02
 mylbfgs> Energy and RMS force=    -154.2322571        0.4013608458E-02 after    187 steps, step:  0.44759E-02
 mylbfgs> Energy and RMS force=    -154.2322779        0.3220663420E-02 after    188 steps, step:  0.30329E-02
 mylbfgs> Energy and RMS force=    -154.2322987        0.3193563559E-02 after    189 steps, step:  0.32516E-02
 mylbfgs> Energy and RMS force=    -154.2323141        0.3522568458E-02 after    190 steps, step:  0.18935E-02
 mylbfgs> Energy and RMS force=    -154.2323309        0.3129141113E-02 after    191 steps, step:  0.18853E-02
 mylbfgs> Energy and RMS force=    -154.2323494        0.4993045618E-02 after    192 steps, step:  0.48220E-02
 mylbfgs> Energy and RMS force=    -154.2323664        0.2717655858E-02 after    193 steps, step:  0.17933E-02
 mylbfgs> Energy and RMS force=    -154.2323766        0.2721302018E-02 after    194 steps, step:  0.11744E-02
 mylbfgs> Energy and RMS force=    -154.2323967        0.2958294597E-02 after    195 steps, step:  0.30999E-02
 mylbfgs> Energy and RMS force=    -154.2324030        0.7493023707E-02 after    196 steps, step:  0.51607E-02
 mylbfgs> Energy and RMS force=    -154.2324260        0.2933359982E-02 after    197 steps, step:  0.94427E-03
 mylbfgs> Energy and RMS force=    -154.2324383        0.2169109395E-02 after    198 steps, step:  0.97469E-03
 mylbfgs> Energy and RMS force=    -154.2324535        0.2953129613E-02 after    199 steps, step:  0.21812E-02
 mylbfgs> Energy and RMS force=    -154.2324745        0.3325330619E-02 after    200 steps, step:  0.35372E-02
 mylbfgs> Energy and RMS force=    -154.2324572        0.1180179470E-01 after    201 steps, step:  0.96042E-02
 mylbfgs> Energy and RMS force=    -154.2325092        0.2544044493E-02 after    202 steps, step:  0.18653E-02
 mylbfgs> Energy and RMS force=    -154.2325177        0.2056352703E-02 after    203 steps, step:  0.34092E-03
 mylbfgs> Energy and RMS force=    -154.2325362        0.2817530300E-02 after    204 steps, step:  0.24475E-02
 mylbfgs> Energy and RMS force=    -154.2325554        0.3777231879E-02 after    205 steps, step:  0.34312E-02
 mylbfgs> Energy and RMS force=    -154.2325711        0.4550378315E-02 after    206 steps, step:  0.72098E-02
 mylbfgs> Energy and RMS force=    -154.2325870        0.1986081169E-02 after    207 steps, step:  0.63762E-03
 mylbfgs> Energy and RMS force=    -154.2325961        0.2261776098E-02 after    208 steps, step:  0.53552E-03
 mylbfgs> Energy and RMS force=    -154.2326070        0.2731293295E-02 after    209 steps, step:  0.14594E-02
 mylbfgs> Energy and RMS force=    -154.2326103        0.7288100862E-02 after    210 steps, step:  0.43561E-02
 mylbfgs> Energy and RMS force=    -154.2326317        0.2184868424E-02 after    211 steps, step:  0.97803E-03
 mylbfgs> Energy and RMS force=    -154.2326381        0.1749586217E-02 after    212 steps, step:  0.91384E-03
 mylbfgs> Energy and RMS force=    -154.2326474        0.2288493093E-02 after    213 steps, step:  0.20041E-02
 mylbfgs> Energy and RMS force=    -154.2326605        0.2839050725E-02 after    214 steps, step:  0.26950E-02
 mylbfgs> Energy and RMS force=    -154.2326651        0.5702978147E-02 after    215 steps, step:  0.52915E-02
 mylbfgs> Energy and RMS force=    -154.2326814        0.1822711867E-02 after    216 steps, step:  0.95271E-03
 mylbfgs> Energy and RMS force=    -154.2326868        0.1784774585E-02 after    217 steps, step:  0.42887E-03
 mylbfgs> Energy and RMS force=    -154.2326962        0.2435444291E-02 after    218 steps, step:  0.81951E-03
 mylbfgs> Energy and RMS force=    -154.2327097        0.3951061911E-02 after    219 steps, step:  0.26538E-02
 mylbfgs> Energy and RMS force=    -154.2327246        0.2884559962E-02 after    220 steps, step:  0.41333E-02
 mylbfgs> Energy and RMS force=    -154.2327362        0.2078611282E-02 after    221 steps, step:  0.24254E-02
 mylbfgs> Energy and RMS force=    -154.2327510        0.3388478907E-02 after    222 steps, step:  0.44625E-02
 mylbfgs> Energy and RMS force=    -154.2327618        0.3469957997E-02 after    223 steps, step:  0.20022E-02
 mylbfgs> Energy and RMS force=    -154.2327749        0.3042463647E-02 after    224 steps, step:  0.16592E-02
 mylbfgs> Energy and RMS force=    -154.2327958        0.4294233907E-02 after    225 steps, step:  0.45343E-02
 mylbfgs> Energy and RMS force=    -154.2328054        0.4055153576E-02 after    226 steps, step:  0.28770E-02
 mylbfgs> Energy and RMS force=    -154.2328140        0.2184304174E-02 after    227 steps, step:  0.46752E-03
 mylbfgs> Energy and RMS force=    -154.2328235        0.1798808433E-02 after    228 steps, step:  0.97277E-03
 mylbfgs> Energy and RMS force=    -154.2328326        0.2288382289E-02 after    229 steps, step:  0.22515E-02
 mylbfgs> Energy and RMS force=    -154.2328435        0.4114799650E-02 after    230 steps, step:  0.37890E-02
 mylbfgs> Energy and RMS force=    -154.2328563        0.2163218239E-02 after    231 steps, step:  0.36811E-02
 mylbfgs> Energy and RMS force=    -154.2328651        0.1800458735E-02 after    232 steps, step:  0.14621E-02
 mylbfgs> Energy and RMS force=    -154.2328749        0.3331448647E-02 after    233 steps, step:  0.21136E-02
 mylbfgs> Energy and RMS force=    -154.2328839        0.2812852636E-02 after    234 steps, step:  0.13327E-02
 mylbfgs> Energy and RMS force=    -154.2328924        0.2376502348E-02 after    235 steps, step:  0.84479E-03
 mylbfgs> Energy and RMS force=    -154.2329084        0.3218342692E-02 after    236 steps, step:  0.37061E-02
 mylbfgs> Energy and RMS force=    -154.2329115        0.4715911406E-02 after    237 steps, step:  0.32162E-02
 mylbfgs> Energy and RMS force=    -154.2329195        0.1990047082E-02 after    238 steps, step:  0.37639E-03
 mylbfgs> Energy and RMS force=    -154.2329246        0.1450661040E-02 after    239 steps, step:  0.72454E-03
 mylbfgs> Energy and RMS force=    -154.2329317        0.2124825807E-02 after    240 steps, step:  0.17872E-02
 mylbfgs> Energy and RMS force=    -154.2329402        0.2285113448E-02 after    241 steps, step:  0.20593E-02
 mylbfgs> Energy and RMS force=    -154.2329566        0.4001667666E-02 after    242 steps, step:  0.45160E-02
 mylbfgs> Energy and RMS force=    -154.2329634        0.4574779209E-02 after    243 steps, step:  0.57255E-02
 mylbfgs> Energy and RMS force=    -154.2329754        0.1588656976E-02 after    244 steps, step:  0.17333E-02
 mylbfgs> Energy and RMS force=    -154.2329800        0.1587589164E-02 after    245 steps, step:  0.45064E-03
 mylbfgs> Energy and RMS force=    -154.2329881        0.2357949246E-02 after    246 steps, step:  0.93778E-03
 mylbfgs> Energy and RMS force=    -154.2329970        0.4637942609E-02 after    247 steps, step:  0.31635E-02
 mylbfgs> Energy and RMS force=    -154.2330090        0.2371426700E-02 after    248 steps, step:  0.25259E-02
 mylbfgs> Energy and RMS force=    -154.2330176        0.1895926957E-02 after    249 steps, step:  0.30703E-02
 mylbfgs> Energy and RMS force=    -154.2330251        0.2112052403E-02 after    250 steps, step:  0.27002E-02
 mylbfgs> Energy and RMS force=    -154.2330382        0.2963587594E-02 after    251 steps, step:  0.43765E-02
 mylbfgs> Energy and RMS force=    -154.2330455        0.5387112234E-02 after    252 steps, step:  0.65612E-02
 mylbfgs> Energy and RMS force=    -154.2330598        0.2196942325E-02 after    253 steps, step:  0.10808E-02
 mylbfgs> Energy and RMS force=    -154.2330675        0.1911855238E-02 after    254 steps, step:  0.89615E-03
 mylbfgs> Energy and RMS force=    -154.2330751        0.2318456995E-02 after    255 steps, step:  0.78908E-03
 mylbfgs> Energy and RMS force=    -154.2330899        0.2832550383E-02 after    256 steps, step:  0.33371E-02
 mylbfgs> Energy and RMS force=    -154.2330752        0.9797324692E-02 after    257 steps, step:  0.79439E-02
 mylbfgs> Energy and RMS force=    -154.2331080        0.2014683926E-02 after    258 steps, step:  0.10913E-02
 mylbfgs> Energy and RMS force=    -154.2331121        0.1497724066E-02 after    259 steps, step:  0.95773E-03
 mylbfgs> Energy and RMS force=    -154.2331203        0.1936390929E-02 after    260 steps, step:  0.29161E-02
 mylbfgs> Energy and RMS force=    -154.2331291        0.2240576349E-02 after    261 steps, step:  0.25844E-02
 mylbfgs> Energy and RMS force=    -154.2331202        0.8732529374E-02 after    262 steps, step:  0.59642E-02
 mylbfgs> Energy and RMS force=    -154.2331456        0.1838317015E-02 after    263 steps, step:  0.13064E-02
 mylbfgs> Energy and RMS force=    -154.2331493        0.1376753491E-02 after    264 steps, step:  0.52756E-03
 mylbfgs> Energy and RMS force=    -154.2331568        0.1949638026E-02 after    265 steps, step:  0.77421E-03
 mylbfgs> Energy and RMS force=    -154.2331657        0.2378089445E-02 after    266 steps, step:  0.19727E-02
 mylbfgs> Energy and RMS force=    -154.2331637        0.7430418966E-02 after    267 steps, step:  0.63498E-02
 mylbfgs> Energy and RMS force=    -154.2331847        0.1955358091E-02 after    268 steps, step:  0.91801E-03
 mylbfgs> Energy and RMS force=    -154.2331895        0.1477058493E-02 after    269 steps, step:  0.10835E-02
 mylbfgs> Energy and RMS force=    -154.2331975        0.2071674000E-02 after    270 steps, step:  0.27354E-02
 mylbfgs> Energy and RMS force=    -154.2332067        0.2598902454E-02 after    271 steps, step:  0.28383E-02
 mylbfgs> Energy and RMS force=    -154.2332120        0.4671393433E-02 after    272 steps, step:  0.56939E-02
 mylbfgs> Energy and RMS force=    -154.2332232        0.1587941909E-02 after    273 steps, step:  0.98721E-03
 mylbfgs> Energy and RMS force=    -154.2332273        0.1542984414E-02 after    274 steps, step:  0.70773E-03
 mylbfgs> Energy and RMS force=    -154.2332328        0.1978549272E-02 after    275 steps, step:  0.66445E-03
 mylbfgs> Energy and RMS force=    -154.2332401        0.3473877024E-02 after    276 steps, step:  0.25329E-02
 mylbfgs> Energy and RMS force=    -154.2332484        0.1929829524E-02 after    277 steps, step:  0.30592E-02
 mylbfgs> Energy and RMS force=    -154.2332541        0.1489439463E-02 after    278 steps, step:  0.23086E-02
 mylbfgs> Energy and RMS force=    -154.2332609        0.2205572685E-02 after    279 steps, step:  0.31518E-02
 mylbfgs> Energy and RMS force=    -154.2332666        0.2820962409E-02 after    280 steps, step:  0.23624E-02
 mylbfgs> Energy and RMS force=    -154.2332733        0.2067426220E-02 after    281 steps, step:  0.99227E-03
 mylbfgs> Energy and RMS force=    -154.2332839        0.1731196744E-02 after    282 steps, step:  0.17329E-02
 mylbfgs> Energy and RMS force=    -154.2332877        0.3106035155E-02 after    283 steps, step:  0.15089E-02
 mylbfgs> Energy and RMS force=    -154.2332927        0.1980985777E-02 after    284 steps, step:  0.59363E-03
 mylbfgs> Energy and RMS force=    -154.2333002        0.1614756534E-02 after    285 steps, step:  0.22598E-02
 mylbfgs> Energy and RMS force=    -154.2333051        0.1704089996E-02 after    286 steps, step:  0.22334E-02
 mylbfgs> Energy and RMS force=    -154.2333139        0.2261729175E-02 after    287 steps, step:  0.35298E-02
 mylbfgs> Energy and RMS force=    -154.2333193        0.3516742842E-02 after    288 steps, step:  0.55770E-02
 mylbfgs> Energy and RMS force=    -154.2333273        0.1462707077E-02 after    289 steps, step:  0.96541E-03
 mylbfgs> Energy and RMS force=    -154.2333316        0.1414536896E-02 after    290 steps, step:  0.89512E-03
 mylbfgs> Energy and RMS force=    -154.2333361        0.1691291486E-02 after    291 steps, step:  0.67815E-03
 mylbfgs> Energy and RMS force=    -154.2333396        0.3930987042E-02 after    292 steps, step:  0.25141E-02
 mylbfgs> Energy and RMS force=    -154.2333468        0.1476467470E-02 after    293 steps, step:  0.14193E-02
 mylbfgs> Energy and RMS force=    -154.2333503        0.1303669101E-02 after    294 steps, step:  0.16290E-02
 mylbfgs> Energy and RMS force=    -154.2333545        0.1597892124E-02 after    295 steps, step:  0.21263E-02
 mylbfgs> Energy and RMS force=    -154.2333603        0.2862593319E-02 after    296 steps, step:  0.27678E-02
 mylbfgs> Energy and RMS force=    -154.2333670        0.1649391956E-02 after    297 steps, step:  0.24809E-02
 mylbfgs> Energy and RMS force=    -154.2333716        0.1237003051E-02 after    298 steps, step:  0.54501E-03
 mylbfgs> Energy and RMS force=    -154.2333772        0.1921916278E-02 after    299 steps, step:  0.90290E-03
 mylbfgs> Energy and RMS force=    -154.2333805        0.2576705656E-02 after    300 steps, step:  0.12136E-02
 mylbfgs> Energy and RMS force=    -154.2333842        0.1493086032E-02 after    301 steps, step:  0.85971E-03
 mylbfgs> Energy and RMS force=    -154.2333892        0.1259773264E-02 after    302 steps, step:  0.26630E-02
 mylbfgs> Energy and RMS force=    -154.2333920        0.1412174317E-02 after    303 steps, step:  0.13055E-02
 mylbfgs> Energy and RMS force=    -154.2333947        0.4335335645E-02 after    304 steps, step:  0.37942E-02
 mylbfgs> Energy and RMS force=    -154.2334025        0.1253976641E-02 after    305 steps, step:  0.59571E-03
 mylbfgs> Energy and RMS force=    -154.2334047        0.1021766836E-02 after    306 steps, step:  0.61531E-03
 mylbfgs> Energy and RMS force=    -154.2334084        0.1277869125E-02 after    307 steps, step:  0.56052E-03
 mylbfgs> Energy and RMS force=    -154.2334117        0.2536423965E-02 after    308 steps, step:  0.15892E-02
 mylbfgs> Energy and RMS force=    -154.2334159        0.1272459508E-02 after    309 steps, step:  0.14379E-02
 mylbfgs> Energy and RMS force=    -154.2334188        0.9499710104E-03 after    310 steps, step:  0.16929E-02
 mylbfgs> Energy and RMS force=    -154.2334214        0.1231256797E-02 after    311 steps, step:  0.16230E-02
 mylbfgs> Energy and RMS force=    -154.2334235        0.2143753425E-02 after    312 steps, step:  0.17943E-02
 mylbfgs> Energy and RMS force=    -154.2334262        0.1103519645E-02 after    313 steps, step:  0.25333E-03
 mylbfgs> Energy and RMS force=    -154.2334287        0.9835262441E-03 after    314 steps, step:  0.56421E-03
 mylbfgs> Energy and RMS force=    -154.2334307        0.1155872429E-02 after    315 steps, step:  0.40425E-03
 mylbfgs> Energy and RMS force=    -154.2334345        0.1936375887E-02 after    316 steps, step:  0.15239E-02
 mylbfgs> Energy and RMS force=    -154.2334375        0.1698851383E-02 after    317 steps, step:  0.21561E-02
 mylbfgs> Energy and RMS force=    -154.2334399        0.8984867600E-03 after    318 steps, step:  0.46517E-03
 mylbfgs> Energy and RMS force=    -154.2334420        0.9852953519E-03 after    319 steps, step:  0.94393E-03
 mylbfgs> Energy and RMS force=    -154.2334439        0.1239217506E-02 after    320 steps, step:  0.76515E-03
 mylbfgs> Energy and RMS force=    -154.2334470        0.1376082007E-02 after    321 steps, step:  0.15867E-02
 mylbfgs> Energy and RMS force=    -154.2334492        0.1253389635E-02 after    322 steps, step:  0.79709E-03
 mylbfgs> Energy and RMS force=    -154.2334509        0.9700651223E-03 after    323 steps, step:  0.37052E-03
 mylbfgs> Energy and RMS force=    -154.2334529        0.9760681660E-03 after    324 steps, step:  0.44977E-03
 mylbfgs> Energy and RMS force=    -154.2334550        0.1377884024E-02 after    325 steps, step:  0.10641E-02
 mylbfgs> Energy and RMS force=    -154.2334576        0.1125392759E-02 after    326 steps, step:  0.14930E-02
 mylbfgs> Energy and RMS force=    -154.2334600        0.1002848069E-02 after    327 steps, step:  0.10915E-02
 mylbfgs> Energy and RMS force=    -154.2334627        0.1442343058E-02 after    328 steps, step:  0.13225E-02
 mylbfgs> Energy and RMS force=    -154.2334651        0.1424403221E-02 after    329 steps, step:  0.10629E-02
 mylbfgs> Energy and RMS force=    -154.2334675        0.1099968981E-02 after    330 steps, step:  0.44636E-03
 mylbfgs> Energy and RMS force=    -154.2334712        0.1529426921E-02 after    331 steps, step:  0.13024E-02
 mylbfgs> Energy and RMS force=    -154.2334734        0.1725508451E-02 after    332 steps, step:  0.12602E-02
 mylbfgs> Energy and RMS force=    -154.2334753        0.1198977968E-02 after    333 steps, step:  0.67946E-03
 mylbfgs> Energy and RMS force=    -154.2334787        0.1078240737E-02 after    334 steps, step:  0.21386E-02
 mylbfgs> Energy and RMS force=    -154.2334803        0.1275793174E-02 after    335 steps, step:  0.81168E-03
 mylbfgs> Energy and RMS force=    -154.2334830        0.1260828198E-02 after    336 steps, step:  0.11235E-02
 mylbfgs> Energy and RMS force=    -154.2334815        0.4326840468E-02 after    337 steps, step:  0.24741E-02
 mylbfgs> Energy and RMS force=    -154.2334876        0.9217800668E-03 after    338 steps, step:  0.62380E-03
 mylbfgs> Energy and RMS force=    -154.2334884        0.6855926798E-03 after    339 steps, step:  0.18479E-03
 mylbfgs> Energy and RMS force=    -154.2334903        0.9010564290E-03 after    340 steps, step:  0.47735E-03
 mylbfgs> Energy and RMS force=    -154.2334918        0.1308199951E-02 after    341 steps, step:  0.97249E-03
 mylbfgs> Energy and RMS force=    -154.2334937        0.9068058432E-03 after    342 steps, step:  0.14834E-02
 mylbfgs> Energy and RMS force=    -154.2334955        0.8788601048E-03 after    343 steps, step:  0.11477E-02
 mylbfgs> Energy and RMS force=    -154.2334975        0.1353145038E-02 after    344 steps, step:  0.16789E-02
 mylbfgs> Energy and RMS force=    -154.2334991        0.9892126370E-03 after    345 steps, step:  0.29351E-03
 mylbfgs> Energy and RMS force=    -154.2335008        0.9019066476E-03 after    346 steps, step:  0.30865E-03
 mylbfgs> Energy and RMS force=    -154.2335025        0.1060965961E-02 after    347 steps, step:  0.63791E-03
 mylbfgs> Energy and RMS force=    -154.2335037        0.1490338489E-02 after    348 steps, step:  0.14315E-02
 mylbfgs> Energy and RMS force=    -154.2335050        0.7796382308E-03 after    349 steps, step:  0.38359E-03
 mylbfgs> Energy and RMS force=    -154.2335061        0.7264214836E-03 after    350 steps, step:  0.77266E-03
 mylbfgs> Energy and RMS force=    -154.2335071        0.8304953019E-03 after    351 steps, step:  0.69173E-03
 mylbfgs> Energy and RMS force=    -154.2335079        0.1814977762E-02 after    352 steps, step:  0.91601E-03
 mylbfgs> Energy and RMS force=    -154.2335094        0.6986055622E-03 after    353 steps, step:  0.47144E-03
 mylbfgs> Energy and RMS force=    -154.2335101        0.5926787578E-03 after    354 steps, step:  0.13889E-03
 mylbfgs> Energy and RMS force=    -154.2335110        0.8329759073E-03 after    355 steps, step:  0.28456E-03
 mylbfgs> Energy and RMS force=    -154.2335123        0.1115334607E-02 after    356 steps, step:  0.72754E-03
 mylbfgs> Energy and RMS force=    -154.2335137        0.1052366088E-02 after    357 steps, step:  0.12598E-02
 mylbfgs> Energy and RMS force=    -154.2335150        0.6704084887E-03 after    358 steps, step:  0.67194E-03
 mylbfgs> Energy and RMS force=    -154.2335163        0.8243897980E-03 after    359 steps, step:  0.83302E-03
 mylbfgs> Energy and RMS force=    -154.2335173        0.1050111613E-02 after    360 steps, step:  0.47934E-03
 mylbfgs> Energy and RMS force=    -154.2335185        0.7656790142E-03 after    361 steps, step:  0.72527E-03
 mylbfgs> Energy and RMS force=    -154.2335195        0.7632670197E-03 after    362 steps, step:  0.49584E-03
 mylbfgs> Energy and RMS force=    -154.2335203        0.7004380394E-03 after    363 steps, step:  0.34283E-03
 mylbfgs> Energy and RMS force=    -154.2335210        0.6902623542E-03 after    364 steps, step:  0.28711E-03
 mylbfgs> Energy and RMS force=    -154.2335219        0.1359757961E-02 after    365 steps, step:  0.10310E-02
 mylbfgs> Energy and RMS force=    -154.2335230        0.6432562589E-03 after    366 steps, step:  0.53500E-03
 mylbfgs> Energy and RMS force=    -154.2335234        0.5512127116E-03 after    367 steps, step:  0.19071E-03
 mylbfgs> Energy and RMS force=    -154.2335243        0.6384302299E-03 after    368 steps, step:  0.45050E-03
 mylbfgs> Energy and RMS force=    -154.2335249        0.1329642179E-02 after    369 steps, step:  0.83576E-03
 mylbfgs> Energy and RMS force=    -154.2335258        0.7085990076E-03 after    370 steps, step:  0.20608E-03
 mylbfgs> Energy and RMS force=    -154.2335268        0.5952933785E-03 after    371 steps, step:  0.42142E-03
 mylbfgs> Energy and RMS force=    -154.2335274        0.6938972758E-03 after    372 steps, step:  0.43577E-03
 mylbfgs> Energy and RMS force=    -154.2335283        0.1703544825E-02 after    373 steps, step:  0.13302E-02
 mylbfgs> Energy and RMS force=    -154.2335297        0.6920961355E-03 after    374 steps, step:  0.61381E-03
 mylbfgs> Energy and RMS force=    -154.2335306        0.5778146731E-03 after    375 steps, step:  0.33979E-03
 mylbfgs> Energy and RMS force=    -154.2335316        0.7274619550E-03 after    376 steps, step:  0.59393E-03
 mylbfgs> Energy and RMS force=    -154.2335328        0.1034413879E-02 after    377 steps, step:  0.86319E-03
 mylbfgs> Energy and RMS force=    -154.2335338        0.9000098881E-03 after    378 steps, step:  0.13523E-02
 mylbfgs> Energy and RMS force=    -154.2335345        0.4715260591E-03 after    379 steps, step:  0.80219E-04
 mylbfgs> Energy and RMS force=    -154.2335350        0.5208197931E-03 after    380 steps, step:  0.10361E-03
 mylbfgs> Energy and RMS force=    -154.2335356        0.7169327549E-03 after    381 steps, step:  0.38374E-03
 mylbfgs> Energy and RMS force=    -154.2335364        0.5997362158E-03 after    382 steps, step:  0.74103E-03
 mylbfgs> Energy and RMS force=    -154.2335370        0.6557490207E-03 after    383 steps, step:  0.64179E-03
 mylbfgs> Energy and RMS force=    -154.2335375        0.5356486181E-03 after    384 steps, step:  0.64945E-03
 mylbfgs> Energy and RMS force=    -154.2335381        0.5478054659E-03 after    385 steps, step:  0.29035E-03
 mylbfgs> Energy and RMS force=    -154.2335388        0.9403920749E-03 after    386 steps, step:  0.63320E-03
 mylbfgs> Energy and RMS force=    -154.2335396        0.5836818740E-03 after    387 steps, step:  0.51429E-03
 mylbfgs> Energy and RMS force=    -154.2335402        0.5659049684E-03 after    388 steps, step:  0.25637E-03
 mylbfgs> Energy and RMS force=    -154.2335410        0.7621652597E-03 after    389 steps, step:  0.71926E-03
 mylbfgs> Energy and RMS force=    -154.2335414        0.1163888183E-02 after    390 steps, step:  0.91365E-03
 mylbfgs> Energy and RMS force=    -154.2335421        0.4937090590E-03 after    391 steps, step:  0.44951E-04
 mylbfgs> Energy and RMS force=    -154.2335425        0.4164440314E-03 after    392 steps, step:  0.20766E-03
 mylbfgs> Energy and RMS force=    -154.2335429        0.5296586777E-03 after    393 steps, step:  0.33452E-03
 mylbfgs> Energy and RMS force=    -154.2335437        0.6579224384E-03 after    394 steps, step:  0.69014E-03
 mylbfgs> Energy and RMS force=    -154.2335430        0.2113433651E-02 after    395 steps, step:  0.13696E-02
 mylbfgs> Energy and RMS force=    -154.2335446        0.4053013622E-03 after    396 steps, step:  0.43959E-03
 mylbfgs> Energy and RMS force=    -154.2335448        0.3323887085E-03 after    397 steps, step:  0.39917E-04
 mylbfgs> Energy and RMS force=    -154.2335453        0.4437674473E-03 after    398 steps, step:  0.21518E-03
 mylbfgs> Energy and RMS force=    -154.2335458        0.5874575766E-03 after    399 steps, step:  0.39522E-03
 mylbfgs> Energy and RMS force=    -154.2335462        0.1038672418E-02 after    400 steps, step:  0.10022E-02
 mylbfgs> Energy and RMS force=    -154.2335468        0.3825639737E-03 after    401 steps, step:  0.77278E-04
 mylbfgs> Energy and RMS force=    -154.2335470        0.3794499378E-03 after    402 steps, step:  0.95133E-04
 mylbfgs> Energy and RMS force=    -154.2335474        0.4849277195E-03 after    403 steps, step:  0.24883E-03
 mylbfgs> Energy and RMS force=    -154.2335477        0.1100338526E-02 after    404 steps, step:  0.57357E-03
 mylbfgs> Energy and RMS force=    -154.2335482        0.4690371894E-03 after    405 steps, step:  0.24851E-03
 mylbfgs> Energy and RMS force=    -154.2335486        0.3669013769E-03 after    406 steps, step:  0.24143E-03
 mylbfgs> Energy and RMS force=    -154.2335489        0.4518774775E-03 after    407 steps, step:  0.29963E-03
 mylbfgs> Energy and RMS force=    -154.2335494        0.6361463262E-03 after    408 steps, step:  0.51062E-03
 mylbfgs> Energy and RMS force=    -154.2335499        0.6273674840E-03 after    409 steps, step:  0.78955E-03
 mylbfgs> Energy and RMS force=    -154.2335503        0.3560135671E-03 after    410 steps, step:  0.88550E-04
 mylbfgs> Energy and RMS force=    -154.2335507        0.4315946957E-03 after    411 steps, step:  0.15571E-03
 mylbfgs> Energy and RMS force=    -154.2335510        0.5499933235E-03 after    412 steps, step:  0.24306E-03
 mylbfgs> Energy and RMS force=    -154.2335514        0.4167561747E-03 after    413 steps, step:  0.52639E-03
 mylbfgs> Energy and RMS force=    -154.2335517        0.3596678033E-03 after    414 steps, step:  0.34767E-03
 mylbfgs> Energy and RMS force=    -154.2335521        0.4528657037E-03 after    415 steps, step:  0.43561E-03
 mylbfgs> Energy and RMS force=    -154.2335524        0.5481502831E-03 after    416 steps, step:  0.33377E-03
 mylbfgs> Energy and RMS force=    -154.2335527        0.3779565755E-03 after    417 steps, step:  0.24441E-03
 mylbfgs> Energy and RMS force=    -154.2335530        0.4012245909E-03 after    418 steps, step:  0.27622E-03
 mylbfgs> Energy and RMS force=    -154.2335532        0.3881655180E-03 after    419 steps, step:  0.12723E-03
 mylbfgs> Energy and RMS force=    -154.2335534        0.3766648975E-03 after    420 steps, step:  0.21774E-03
 mylbfgs> Energy and RMS force=    -154.2335538        0.5849800765E-03 after    421 steps, step:  0.49904E-03
 mylbfgs> Energy and RMS force=    -154.2335540        0.4259679784E-03 after    422 steps, step:  0.42303E-03
 mylbfgs> Energy and RMS force=    -154.2335542        0.3178966133E-03 after    423 steps, step:  0.11211E-03
 mylbfgs> Energy and RMS force=    -154.2335545        0.3206620702E-03 after    424 steps, step:  0.21987E-03
 mylbfgs> Energy and RMS force=    -154.2335547        0.5673629943E-03 after    425 steps, step:  0.31172E-03
 mylbfgs> Energy and RMS force=    -154.2335549        0.3510030909E-03 after    426 steps, step:  0.23351E-03
 mylbfgs> Energy and RMS force=    -154.2335552        0.2882785529E-03 after    427 steps, step:  0.30897E-03
 mylbfgs> Energy and RMS force=    -154.2335553        0.3625299560E-03 after    428 steps, step:  0.22596E-03
 mylbfgs> Energy and RMS force=    -154.2335556        0.3457170737E-03 after    429 steps, step:  0.34424E-03
 mylbfgs> Energy and RMS force=    -154.2335558        0.3706258570E-03 after    430 steps, step:  0.25716E-03
 mylbfgs> Energy and RMS force=    -154.2335560        0.3003974819E-03 after    431 steps, step:  0.17887E-03
 mylbfgs> Energy and RMS force=    -154.2335561        0.3043419657E-03 after    432 steps, step:  0.13292E-03
 mylbfgs> Energy and RMS force=    -154.2335563        0.3873501649E-03 after    433 steps, step:  0.25514E-03
 mylbfgs> Energy and RMS force=    -154.2335565        0.3239312204E-03 after    434 steps, step:  0.26292E-03
 mylbfgs> Energy and RMS force=    -154.2335567        0.2718907900E-03 after    435 steps, step:  0.19386E-03
 mylbfgs> Energy and RMS force=    -154.2335568        0.3242323580E-03 after    436 steps, step:  0.30003E-03
 mylbfgs> Energy and RMS force=    -154.2335570        0.3262104776E-03 after    437 steps, step:  0.23362E-03
 mylbfgs> Energy and RMS force=    -154.2335572        0.3097618453E-03 after    438 steps, step:  0.22178E-03
 mylbfgs> Energy and RMS force=    -154.2335574        0.5810116442E-03 after    439 steps, step:  0.36840E-03
 mylbfgs> Energy and RMS force=    -154.2335576        0.2729666346E-03 after    440 steps, step:  0.92237E-04
 mylbfgs> Energy and RMS force=    -154.2335577        0.2455765016E-03 after    441 steps, step:  0.60538E-04
 mylbfgs> Energy and RMS force=    -154.2335578        0.2980797315E-03 after    442 steps, step:  0.20885E-03
 mylbfgs> Energy and RMS force=    -154.2335580        0.5162577821E-03 after    443 steps, step:  0.31671E-03
 mylbfgs> Energy and RMS force=    -154.2335581        0.2908675798E-03 after    444 steps, step:  0.19101E-03
 mylbfgs> Energy and RMS force=    -154.2335583        0.2368967530E-03 after    445 steps, step:  0.24615E-03
 mylbfgs> Energy and RMS force=    -154.2335584        0.3010996447E-03 after    446 steps, step:  0.19388E-03
 mylbfgs> Energy and RMS force=    -154.2335585        0.5868866070E-03 after    447 steps, step:  0.37229E-03
 mylbfgs> Energy and RMS force=    -154.2335587        0.2607003922E-03 after    448 steps, step:  0.99106E-04
 mylbfgs> Energy and RMS force=    -154.2335588        0.2196219740E-03 after    449 steps, step:  0.64732E-04
 mylbfgs> Energy and RMS force=    -154.2335589        0.2754972896E-03 after    450 steps, step:  0.13345E-03
 mylbfgs> Energy and RMS force=    -154.2335590        0.4241591809E-03 after    451 steps, step:  0.25916E-03
 mylbfgs> Energy and RMS force=    -154.2335592        0.2448263567E-03 after    452 steps, step:  0.26376E-03
 mylbfgs> Energy and RMS force=    -154.2335593        0.1859765805E-03 after    453 steps, step:  0.14984E-03
 mylbfgs> Energy and RMS force=    -154.2335594        0.2675452319E-03 after    454 steps, step:  0.18400E-03
 mylbfgs> Energy and RMS force=    -154.2335595        0.3899333103E-03 after    455 steps, step:  0.18835E-03
 mylbfgs> Energy and RMS force=    -154.2335596        0.2283800234E-03 after    456 steps, step:  0.50238E-04
 mylbfgs> Energy and RMS force=    -154.2335597        0.1917076566E-03 after    457 steps, step:  0.11464E-03
 mylbfgs> Energy and RMS force=    -154.2335597        0.2197978930E-03 after    458 steps, step:  0.99635E-04
 mylbfgs> Energy and RMS force=    -154.2335598        0.4772485122E-03 after    459 steps, step:  0.32620E-03
 mylbfgs> Energy and RMS force=    -154.2335600        0.1956719660E-03 after    460 steps, step:  0.14826E-03
 mylbfgs> Energy and RMS force=    -154.2335600        0.1606297229E-03 after    461 steps, step:  0.31408E-04
 mylbfgs> Energy and RMS force=    -154.2335601        0.2167679565E-03 after    462 steps, step:  0.99633E-04
 mylbfgs> Energy and RMS force=    -154.2335601        0.3950508695E-03 after    463 steps, step:  0.17918E-03
 mylbfgs> Energy and RMS force=    -154.2335602        0.2377861129E-03 after    464 steps, step:  0.87122E-04
 mylbfgs> Energy and RMS force=    -154.2335603        0.1932263474E-03 after    465 steps, step:  0.19125E-03
 mylbfgs> Energy and RMS force=    -154.2335604        0.2272314111E-03 after    466 steps, step:  0.14231E-03
 mylbfgs> Energy and RMS force=    -154.2335605        0.4544206888E-03 after    467 steps, step:  0.36593E-03
 mylbfgs> Energy and RMS force=    -154.2335606        0.2227445859E-03 after    468 steps, step:  0.20135E-03
 mylbfgs> Energy and RMS force=    -154.2335607        0.1927582670E-03 after    469 steps, step:  0.56434E-04
 mylbfgs> Energy and RMS force=    -154.2335608        0.2598700728E-03 after    470 steps, step:  0.14790E-03
 mylbfgs> Energy and RMS force=    -154.2335609        0.4738487875E-03 after    471 steps, step:  0.27690E-03
 mylbfgs> Energy and RMS force=    -154.2335610        0.2503200407E-03 after    472 steps, step:  0.10327E-03
 mylbfgs> Energy and RMS force=    -154.2335611        0.1899602609E-03 after    473 steps, step:  0.21014E-03
 mylbfgs> Energy and RMS force=    -154.2335612        0.2219063712E-03 after    474 steps, step:  0.16481E-03
 mylbfgs> Energy and RMS force=    -154.2335614        0.3302797706E-03 after    475 steps, step:  0.36722E-03
 mylbfgs> Energy and RMS force=    -154.2335614        0.5039998737E-03 after    476 steps, step:  0.52273E-03
 mylbfgs> Energy and RMS force=    -154.2335615        0.1748167499E-03 after    477 steps, step:  0.12219E-03
 mylbfgs> Energy and RMS force=    -154.2335616        0.1628275133E-03 after    478 steps, step:  0.44915E-04
 mylbfgs> Energy and RMS force=    -154.2335617        0.2004444704E-03 after    479 steps, step:  0.78426E-04
 mylbfgs> Energy and RMS force=    -154.2335617        0.4766826456E-03 after    480 steps, step:  0.23816E-03
 mylbfgs> Energy and RMS force=    -154.2335618        0.1714126639E-03 after    481 steps, step:  0.13007E-03
 mylbfgs> Energy and RMS force=    -154.2335618        0.1360390253E-03 after    482 steps, step:  0.11644E-03
 mylbfgs> Energy and RMS force=    -154.2335619        0.1786612712E-03 after    483 steps, step:  0.16487E-03
 mylbfgs> Energy and RMS force=    -154.2335620        0.2145579125E-03 after    484 steps, step:  0.19190E-03
 mylbfgs> Energy and RMS force=    -154.2335620        0.5789537253E-03 after    485 steps, step:  0.37153E-03
 mylbfgs> Energy and RMS force=    -154.2335621        0.1472531507E-03 after    486 steps, step:  0.10668E-03
 mylbfgs> Energy and RMS force=    -154.2335621        0.1262919589E-03 after    487 steps, step:  0.42706E-04
 mylbfgs> Energy and RMS force=    -154.2335622        0.1712561198E-03 after    488 steps, step:  0.47333E-04
 mylbfgs> Energy and RMS force=    -154.2335622        0.1990832689E-03 after    489 steps, step:  0.15315E-03
 mylbfgs> Energy and RMS force=    -154.2335622        0.6461994109E-03 after    490 steps, step:  0.40834E-03
 mylbfgs> Energy and RMS force=    -154.2335624        0.1380276300E-03 after    491 steps, step:  0.41844E-04
 mylbfgs> Energy and RMS force=    -154.2335624        0.1117418960E-03 after    492 steps, step:  0.47357E-04
 mylbfgs> Energy and RMS force=    -154.2335624        0.1561713092E-03 after    493 steps, step:  0.14789E-03
 mylbfgs> Energy and RMS force=    -154.2335625        0.2184869666E-03 after    494 steps, step:  0.13768E-03
 mylbfgs> Energy and RMS force=    -154.2335625        0.1848949248E-03 after    495 steps, step:  0.20265E-03
 mylbfgs> Energy and RMS force=    -154.2335626        0.1261394450E-03 after    496 steps, step:  0.40468E-04
 mylbfgs> Energy and RMS force=    -154.2335626        0.1743925065E-03 after    497 steps, step:  0.62620E-04
 mylbfgs> Energy and RMS force=    -154.2335627        0.2164468405E-03 after    498 steps, step:  0.99401E-04
 mylbfgs> Energy and RMS force=    -154.2335627        0.1555593876E-03 after    499 steps, step:  0.17887E-03
 mylbfgs> Energy and RMS force=    -154.2335628        0.2145891473E-03 after    500 steps, step:  0.25546E-03
 mylbfgs> Energy and RMS force=    -154.2335628        0.1799917229E-03 after    501 steps, step:  0.17114E-03
 mylbfgs> Energy and RMS force=    -154.2335629        0.1756783923E-03 after    502 steps, step:  0.80858E-04
 mylbfgs> Energy and RMS force=    -154.2335629        0.3733622321E-03 after    503 steps, step:  0.18735E-03
 mylbfgs> Energy and RMS force=    -154.2335630        0.1353663580E-03 after    504 steps, step:  0.48931E-04
 mylbfgs> Energy and RMS force=    -154.2335630        0.1308285180E-03 after    505 steps, step:  0.21090E-04
 mylbfgs> Energy and RMS force=    -154.2335631        0.1827720378E-03 after    506 steps, step:  0.12423E-03
 mylbfgs> Energy and RMS force=    -154.2335631        0.3562122893E-03 after    507 steps, step:  0.23621E-03
 mylbfgs> Energy and RMS force=    -154.2335632        0.1708072802E-03 after    508 steps, step:  0.12575E-03
 mylbfgs> Energy and RMS force=    -154.2335632        0.1185982110E-03 after    509 steps, step:  0.15341E-03
 mylbfgs> Energy and RMS force=    -154.2335632        0.1469199142E-03 after    510 steps, step:  0.11428E-03
 mylbfgs> Energy and RMS force=    -154.2335633        0.1805377281E-03 after    511 steps, step:  0.16452E-03
 mylbfgs> Energy and RMS force=    -154.2335633        0.4092744902E-03 after    512 steps, step:  0.30282E-03
 mylbfgs> Energy and RMS force=    -154.2335634        0.1192631937E-03 after    513 steps, step:  0.81961E-04
 mylbfgs> Energy and RMS force=    -154.2335634        0.1078384768E-03 after    514 steps, step:  0.30514E-04
 mylbfgs> Energy and RMS force=    -154.2335634        0.1442185373E-03 after    515 steps, step:  0.54593E-04
 mylbfgs> Energy and RMS force=    -154.2335635        0.2128499449E-03 after    516 steps, step:  0.15434E-03
 mylbfgs> Energy and RMS force=    -154.2335635        0.1741255583E-03 after    517 steps, step:  0.29282E-03
 mylbfgs> Energy and RMS force=    -154.2335636        0.1221281506E-03 after    518 steps, step:  0.12121E-03
 mylbfgs> Energy and RMS force=    -154.2335636        0.1669752504E-03 after    519 steps, step:  0.18001E-03
 mylbfgs> Energy and RMS force=    -154.2335636        0.1999559734E-03 after    520 steps, step:  0.98933E-04
 mylbfgs> Energy and RMS force=    -154.2335637        0.1456778622E-03 after    521 steps, step:  0.79037E-04
 mylbfgs> Energy and RMS force=    -154.2335637        0.1899206141E-03 after    522 steps, step:  0.15170E-03
 mylbfgs> Energy and RMS force=    -154.2335638        0.2112739308E-03 after    523 steps, step:  0.12364E-03
 mylbfgs> Energy and RMS force=    -154.2335638        0.1554128613E-03 after    524 steps, step:  0.53432E-04
 mylbfgs> Energy and RMS force=    -154.2335638        0.1280677301E-03 after    525 steps, step:  0.23097E-03
 mylbfgs> Energy and RMS force=    -154.2335639        0.1761176827E-03 after    526 steps, step:  0.12300E-03
 mylbfgs> Energy and RMS force=    -154.2335639        0.1605772381E-03 after    527 steps, step:  0.11043E-03
 mylbfgs> Energy and RMS force=    -154.2335640        0.2996943557E-03 after    528 steps, step:  0.32917E-03
 mylbfgs> Energy and RMS force=    -154.2335640        0.1718315921E-03 after    529 steps, step:  0.15102E-03
 mylbfgs> Energy and RMS force=    -154.2335640        0.9956113095E-04 after    530 steps, step:  0.79819E-04
 mylbfgs> Energy and RMS force=    -154.2335641        0.9614048723E-04 after    531 steps, step:  0.32957E-04
 mylbfgs> Energy and RMS force=    -154.2335641        0.1948200730E-03 after    532 steps, step:  0.11766E-03
 mylbfgs> Energy and RMS force=    -154.2335641        0.1542332580E-03 after    533 steps, step:  0.19968E-03
 mylbfgs> Energy and RMS force=    -154.2335642        0.1227499824E-03 after    534 steps, step:  0.22757E-03
 mylbfgs> Energy and RMS force=    -154.2335642        0.2029425348E-03 after    535 steps, step:  0.36658E-03
 mylbfgs> Energy and RMS force=    -154.2335643        0.1377448542E-03 after    536 steps, step:  0.36782E-04
 mylbfgs> Energy and RMS force=    -154.2335643        0.1215035759E-03 after    537 steps, step:  0.50136E-04
 mylbfgs> Energy and RMS force=    -154.2335643        0.1583291586E-03 after    538 steps, step:  0.58827E-04
 mylbfgs> Energy and RMS force=    -154.2335643        0.1800169544E-03 after    539 steps, step:  0.12884E-03
 mylbfgs> Energy and RMS force=    -154.2335644        0.1038068916E-03 after    540 steps, step:  0.70486E-04
 mylbfgs> Energy and RMS force=    -154.2335644        0.8811048385E-04 after    541 steps, step:  0.16949E-03
 mylbfgs> Energy and RMS force=    -154.2335644        0.1018845471E-03 after    542 steps, step:  0.86841E-04
 mylbfgs> Energy and RMS force=    -154.2335644        0.2658011129E-03 after    543 steps, step:  0.21083E-03
 mylbfgs> Energy and RMS force=    -154.2335644        0.9572382805E-04 after    544 steps, step:  0.31720E-04
 mylbfgs> Energy and RMS force=    -154.2335645        0.7992197454E-04 after    545 steps, step:  0.44708E-04
 mylbfgs> Energy and RMS force=    -154.2335645        0.1007140800E-03 after    546 steps, step:  0.38505E-04
 mylbfgs> Energy and RMS force=    -154.2335645        0.2047977798E-03 after    547 steps, step:  0.10758E-03
 mylbfgs> Energy and RMS force=    -154.2335645        0.1084609033E-03 after    548 steps, step:  0.84587E-04
 mylbfgs> Energy and RMS force=    -154.2335645        0.7665559444E-04 after    549 steps, step:  0.15066E-03
 mylbfgs> Energy and RMS force=    -154.2335646        0.8564639580E-04 after    550 steps, step:  0.10318E-03
 mylbfgs> Energy and RMS force=    -154.2335646        0.1947019301E-03 after    551 steps, step:  0.14003E-03
 mylbfgs> Energy and RMS force=    -154.2335646        0.8415419893E-04 after    552 steps, step:  0.23958E-04
 mylbfgs> Energy and RMS force=    -154.2335646        0.7523387155E-04 after    553 steps, step:  0.33769E-04
 mylbfgs> Energy and RMS force=    -154.2335646        0.9096685852E-04 after    554 steps, step:  0.34401E-04
 mylbfgs> Energy and RMS force=    -154.2335646        0.1296167567E-03 after    555 steps, step:  0.10233E-03
 mylbfgs> Energy and RMS force=    -154.2335647        0.1492855401E-03 after    556 steps, step:  0.18215E-03
 mylbfgs> Energy and RMS force=    -154.2335647        0.7185540024E-04 after    557 steps, step:  0.28439E-04
 mylbfgs> Energy and RMS force=    -154.2335647        0.8233930930E-04 after    558 steps, step:  0.43119E-04
 mylbfgs> Energy and RMS force=    -154.2335647        0.1068172588E-03 after    559 steps, step:  0.60298E-04
 mylbfgs> Energy and RMS force=    -154.2335647        0.2201891026E-03 after    560 steps, step:  0.13271E-03
 mylbfgs> Energy and RMS force=    -154.2335647        0.8509444115E-04 after    561 steps, step:  0.40083E-04
 mylbfgs> Energy and RMS force=    -154.2335647        0.7444149791E-04 after    562 steps, step:  0.29515E-04
 mylbfgs> Energy and RMS force=    -154.2335648        0.9535328138E-04 after    563 steps, step:  0.53668E-04
 mylbfgs> Energy and RMS force=    -154.2335648        0.1356337647E-03 after    564 steps, step:  0.12355E-03
 mylbfgs> Energy and RMS force=    -154.2335648        0.1594364095E-03 after    565 steps, step:  0.20624E-03
 mylbfgs> Energy and RMS force=    -154.2335648        0.8819591946E-04 after    566 steps, step:  0.53409E-04
 mylbfgs> Energy and RMS force=    -154.2335648        0.9756808427E-04 after    567 steps, step:  0.56588E-04
 mylbfgs> Energy and RMS force=    -154.2335649        0.1118082671E-03 after    568 steps, step:  0.58551E-04
 mylbfgs> Energy and RMS force=    -154.2335649        0.1937540588E-03 after    569 steps, step:  0.18176E-03
 mylbfgs> Energy and RMS force=    -154.2335649        0.1154901308E-03 after    570 steps, step:  0.10402E-03
 mylbfgs> Energy and RMS force=    -154.2335649        0.9652008750E-04 after    571 steps, step:  0.57280E-04
 mylbfgs> Energy and RMS force=    -154.2335649        0.1157846180E-03 after    572 steps, step:  0.99513E-04
 mylbfgs> Energy and RMS force=    -154.2335650        0.1828001951E-03 after    573 steps, step:  0.15390E-03
 mylbfgs> Energy and RMS force=    -154.2335650        0.1064087534E-03 after    574 steps, step:  0.94764E-04
 mylbfgs> Energy and RMS force=    -154.2335650        0.8406075128E-04 after    575 steps, step:  0.95089E-04
 mylbfgs> Energy and RMS force=    -154.2335650        0.1023243655E-03 after    576 steps, step:  0.60827E-04
 mylbfgs> Energy and RMS force=    -154.2335650        0.1260969135E-03 after    577 steps, step:  0.12514E-03
 mylbfgs> Energy and RMS force=    -154.2335651        0.1000342854E-03 after    578 steps, step:  0.89839E-04
 mylbfgs> Energy and RMS force=    -154.2335651        0.8602084881E-04 after    579 steps, step:  0.60035E-04
 mylbfgs> Energy and RMS force=    -154.2335651        0.1109097954E-03 after    580 steps, step:  0.89397E-04
 mylbfgs> Energy and RMS force=    -154.2335651        0.1390209071E-03 after    581 steps, step:  0.12821E-03
 mylbfgs> Energy and RMS force=    -154.2335651        0.9370400669E-04 after    582 steps, step:  0.81860E-04
 mylbfgs> Energy and RMS force=    -154.2335652        0.9457998911E-04 after    583 steps, step:  0.12857E-03
 mylbfgs> Energy and RMS force=    -154.2335652        0.1201573712E-03 after    584 steps, step:  0.81682E-04
 mylbfgs> Energy and RMS force=    -154.2335652        0.1083612405E-03 after    585 steps, step:  0.10340E-03
 mylbfgs> Energy and RMS force=    -154.2335652        0.2359125230E-03 after    586 steps, step:  0.21785E-03
 mylbfgs> Energy and RMS force=    -154.2335652        0.9488084208E-04 after    587 steps, step:  0.45164E-04
 mylbfgs> Energy and RMS force=    -154.2335652        0.8820178875E-04 after    588 steps, step:  0.19406E-04
 mylbfgs> Energy and RMS force=    -154.2335653        0.1033319245E-03 after    589 steps, step:  0.10398E-03
 mylbfgs> Energy and RMS force=    -154.2335653        0.2870333559E-03 after    590 steps, step:  0.19573E-03
 mylbfgs> Energy and RMS force=    -154.2335653        0.1004293429E-03 after    591 steps, step:  0.29892E-04
 mylbfgs> Energy and RMS force=    -154.2335653        0.7181919069E-04 after    592 steps, step:  0.52731E-04
 mylbfgs> Energy and RMS force=    -154.2335653        0.1018365999E-03 after    593 steps, step:  0.11076E-03
 mylbfgs> Energy and RMS force=    -154.2335653        0.1127736315E-03 after    594 steps, step:  0.13128E-03
 mylbfgs> Energy and RMS force=    -154.2335654        0.2637763145E-03 after    595 steps, step:  0.31332E-03
 mylbfgs> Energy and RMS force=    -154.2335654        0.1039374722E-03 after    596 steps, step:  0.21346E-03
 mylbfgs> Energy and RMS force=    -154.2335654        0.7458419811E-04 after    597 steps, step:  0.15406E-04
 mylbfgs> Energy and RMS force=    -154.2335655        0.9684520619E-04 after    598 steps, step:  0.64185E-04
 mylbfgs> Energy and RMS force=    -154.2335655        0.2097766197E-03 after    599 steps, step:  0.14512E-03
 mylbfgs> Energy and RMS force=    -154.2335655        0.9541567175E-04 after    600 steps, step:  0.54344E-04
 mylbfgs> Energy and RMS force=    -154.2335655        0.6487920339E-04 after    601 steps, step:  0.97954E-04
 mylbfgs> Energy and RMS force=    -154.2335655        0.7536725426E-04 after    602 steps, step:  0.92156E-04
 mylbfgs> Energy and RMS force=    -154.2335655        0.1136117478E-03 after    603 steps, step:  0.13179E-03
 mylbfgs> Energy and RMS force=    -154.2335655        0.1112105076E-03 after    604 steps, step:  0.19870E-03
 mylbfgs> Energy and RMS force=    -154.2335656        0.6726907259E-04 after    605 steps, step:  0.15490E-04
 mylbfgs> Energy and RMS force=    -154.2335656        0.7816859649E-04 after    606 steps, step:  0.32052E-04
 mylbfgs> Energy and RMS force=    -154.2335656        0.1084107200E-03 after    607 steps, step:  0.46814E-04
 mylbfgs> Energy and RMS force=    -154.2335656        0.8304896853E-04 after    608 steps, step:  0.99190E-04
 mylbfgs> Energy and RMS force=    -154.2335656        0.1172314509E-03 after    609 steps, step:  0.17140E-03
 mylbfgs> Energy and RMS force=    -154.2335656        0.8387316211E-04 after    610 steps, step:  0.15016E-03
 mylbfgs> Energy and RMS force=    -154.2335656        0.7145135702E-04 after    611 steps, step:  0.24919E-04
 mylbfgs> Energy and RMS force=    -154.2335656        0.1002060258E-03 after    612 steps, step:  0.60792E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.1033059790E-03 after    613 steps, step:  0.64371E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.8531383195E-04 after    614 steps, step:  0.29478E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.1048558896E-03 after    615 steps, step:  0.15510E-03
 mylbfgs> Energy and RMS force=    -154.2335657        0.1550593699E-03 after    616 steps, step:  0.13649E-03
 mylbfgs> Energy and RMS force=    -154.2335657        0.7842858366E-04 after    617 steps, step:  0.15541E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.6093783290E-04 after    618 steps, step:  0.62198E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.7546389309E-04 after    619 steps, step:  0.68410E-04
 mylbfgs> Energy and RMS force=    -154.2335657        0.9969993975E-04 after    620 steps, step:  0.13596E-03
 mylbfgs> Energy and RMS force=    -154.2335657        0.3016185490E-03 after    621 steps, step:  0.27688E-03
 mylbfgs> Energy and RMS force=    -154.2335658        0.5850034514E-04 after    622 steps, step:  0.11085E-03
 mylbfgs> Energy and RMS force=    -154.2335658        0.4741990152E-04 after    623 steps, step:  0.12788E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.5983668469E-04 after    624 steps, step:  0.31279E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.1002354618E-03 after    625 steps, step:  0.71617E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.6052302748E-04 after    626 steps, step:  0.10487E-03
 mylbfgs> Energy and RMS force=    -154.2335658        0.4711168056E-04 after    627 steps, step:  0.57107E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.8111680964E-04 after    628 steps, step:  0.82331E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.9204810023E-04 after    629 steps, step:  0.66976E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.6263469994E-04 after    630 steps, step:  0.14124E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.6098146621E-04 after    631 steps, step:  0.47029E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.7628114494E-04 after    632 steps, step:  0.34548E-04
 mylbfgs> Energy and RMS force=    -154.2335658        0.6583148867E-04 after    633 steps, step:  0.35663E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.1369749226E-03 after    634 steps, step:  0.15380E-03
 mylbfgs> Energy and RMS force=    -154.2335659        0.6691964763E-04 after    635 steps, step:  0.36126E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4389352515E-04 after    636 steps, step:  0.22505E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.3487527768E-04 after    637 steps, step:  0.18666E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.7523888424E-04 after    638 steps, step:  0.46094E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.5991267428E-04 after    639 steps, step:  0.65375E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4706006536E-04 after    640 steps, step:  0.71304E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.7146947952E-04 after    641 steps, step:  0.11565E-03
 mylbfgs> Energy and RMS force=    -154.2335659        0.5291419209E-04 after    642 steps, step:  0.14667E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4807532557E-04 after    643 steps, step:  0.14864E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.7852704963E-04 after    644 steps, step:  0.26280E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.6297129480E-04 after    645 steps, step:  0.42635E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4667670082E-04 after    646 steps, step:  0.35042E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4822012734E-04 after    647 steps, step:  0.10414E-03
 mylbfgs> Energy and RMS force=    -154.2335659        0.8612508155E-04 after    648 steps, step:  0.58666E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.5171686433E-04 after    649 steps, step:  0.14265E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.3550941116E-04 after    650 steps, step:  0.24255E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4029147108E-04 after    651 steps, step:  0.16870E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.6914837330E-04 after    652 steps, step:  0.65040E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4078828526E-04 after    653 steps, step:  0.27317E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.3587999157E-04 after    654 steps, step:  0.12560E-04
 mylbfgs> Energy and RMS force=    -154.2335659        0.4634833016E-04 after    655 steps, step:  0.32903E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.6542151836E-04 after    656 steps, step:  0.41799E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3545692600E-04 after    657 steps, step:  0.79529E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.3286439320E-04 after    658 steps, step:  0.20952E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3872275071E-04 after    659 steps, step:  0.20551E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.8805681537E-04 after    660 steps, step:  0.64856E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3957992067E-04 after    661 steps, step:  0.45783E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2881607802E-04 after    662 steps, step:  0.54715E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.3756273337E-04 after    663 steps, step:  0.20429E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.7080706936E-04 after    664 steps, step:  0.32440E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3651654159E-04 after    665 steps, step:  0.12054E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2698655812E-04 after    666 steps, step:  0.25472E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3173767080E-04 after    667 steps, step:  0.20046E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4642392402E-04 after    668 steps, step:  0.42218E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.7887310450E-04 after    669 steps, step:  0.70467E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3102873043E-04 after    670 steps, step:  0.12830E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3112698890E-04 after    671 steps, step:  0.75810E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.3877352807E-04 after    672 steps, step:  0.14862E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4781680725E-04 after    673 steps, step:  0.47595E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.1371986759E-03 after    674 steps, step:  0.10301E-03
 mylbfgs> Energy and RMS force=    -154.2335660        0.2710459211E-04 after    675 steps, step:  0.26298E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2346334130E-04 after    676 steps, step:  0.59328E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.3343224703E-04 after    677 steps, step:  0.27796E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4179511968E-04 after    678 steps, step:  0.34089E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.1093850173E-03 after    679 steps, step:  0.86731E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2781776254E-04 after    680 steps, step:  0.18690E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2484837499E-04 after    681 steps, step:  0.41406E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.3588409978E-04 after    682 steps, step:  0.15562E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.6098937314E-04 after    683 steps, step:  0.37036E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3941762412E-04 after    684 steps, step:  0.46769E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2773053282E-04 after    685 steps, step:  0.38544E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4265503617E-04 after    686 steps, step:  0.42338E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4275328642E-04 after    687 steps, step:  0.28472E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3473159365E-04 after    688 steps, step:  0.14711E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.5515220256E-04 after    689 steps, step:  0.41771E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.4611049702E-04 after    690 steps, step:  0.28124E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2938923133E-04 after    691 steps, step:  0.29109E-05
 mylbfgs> Energy and RMS force=    -154.2335660        0.2254009514E-04 after    692 steps, step:  0.24271E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2982785280E-04 after    693 steps, step:  0.24965E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3890254020E-04 after    694 steps, step:  0.51566E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2550149283E-04 after    695 steps, step:  0.17718E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2559310495E-04 after    696 steps, step:  0.10812E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3598104220E-04 after    697 steps, step:  0.14014E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3088180066E-04 after    698 steps, step:  0.21990E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.2710356009E-04 after    699 steps, step:  0.23835E-04
 mylbfgs> Energy and RMS force=    -154.2335660        0.3512993320E-04 after    700 steps, step:  0.40824E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3082604079E-04 after    701 steps, step:  0.19847E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2704569360E-04 after    702 steps, step:  0.15564E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3378506164E-04 after    703 steps, step:  0.26805E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3630685956E-04 after    704 steps, step:  0.23123E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2653528568E-04 after    705 steps, step:  0.93522E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.2588680967E-04 after    706 steps, step:  0.22026E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3295919735E-04 after    707 steps, step:  0.19445E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2800385120E-04 after    708 steps, step:  0.22097E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3923596209E-04 after    709 steps, step:  0.46640E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3519684021E-04 after    710 steps, step:  0.27746E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2519901454E-04 after    711 steps, step:  0.41529E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.2661812868E-04 after    712 steps, step:  0.15992E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.4026948454E-04 after    713 steps, step:  0.22069E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3013397002E-04 after    714 steps, step:  0.16419E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2437590210E-04 after    715 steps, step:  0.50264E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.4036647295E-04 after    716 steps, step:  0.24440E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2620106224E-04 after    717 steps, step:  0.61696E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.2044003652E-04 after    718 steps, step:  0.17208E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.2149100708E-04 after    719 steps, step:  0.13610E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.6124361102E-04 after    720 steps, step:  0.42805E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1859674553E-04 after    721 steps, step:  0.15443E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1477259398E-04 after    722 steps, step:  0.33461E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1871451337E-04 after    723 steps, step:  0.13796E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.5255562691E-04 after    724 steps, step:  0.22328E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1711138067E-04 after    725 steps, step:  0.18215E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1148159776E-04 after    726 steps, step:  0.38910E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1549738497E-04 after    727 steps, step:  0.95890E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1786723097E-04 after    728 steps, step:  0.12779E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.4501087315E-04 after    729 steps, step:  0.32485E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1658878617E-04 after    730 steps, step:  0.21630E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1286054446E-04 after    731 steps, step:  0.23104E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1880570655E-04 after    732 steps, step:  0.10021E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.4389224495E-04 after    733 steps, step:  0.20729E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1934691512E-04 after    734 steps, step:  0.50778E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1335320489E-04 after    735 steps, step:  0.12351E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1541715782E-04 after    736 steps, step:  0.14533E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1668240220E-04 after    737 steps, step:  0.18797E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.7740864735E-04 after    738 steps, step:  0.46574E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1508480541E-04 after    739 steps, step:  0.10481E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1196158530E-04 after    740 steps, step:  0.29031E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1533819033E-04 after    741 steps, step:  0.83331E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.3497744239E-04 after    742 steps, step:  0.18248E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1635760573E-04 after    743 steps, step:  0.14324E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1233432381E-04 after    744 steps, step:  0.15655E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1511990628E-04 after    745 steps, step:  0.14461E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.3288481532E-04 after    746 steps, step:  0.23927E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1626494567E-04 after    747 steps, step:  0.11437E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1308464611E-04 after    748 steps, step:  0.47079E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1549189822E-04 after    749 steps, step:  0.74638E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.3454123473E-04 after    750 steps, step:  0.16393E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1478351765E-04 after    751 steps, step:  0.54643E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1171660685E-04 after    752 steps, step:  0.92500E-05
 mylbfgs> Energy and RMS force=    -154.2335661        0.1351564707E-04 after    753 steps, step:  0.12018E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1684521446E-04 after    754 steps, step:  0.16074E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.4454900263E-04 after    755 steps, step:  0.33584E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.1031544741E-04 after    756 steps, step:  0.10636E-04
 mylbfgs> Energy and RMS force=    -154.2335661        0.9230895770E-05 after    757 steps, step:  0.28469E-05
 mylbfgs> Final energy is   -154.23356609525050    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> Ignoring the      6 lowest Hessian eigenvalues
 geopt> undoing mass weighting
 JRP           1         654           6
 geopt> ln product scaled to desired frequency units by      39721.41524    
 geopt> Log product of      648 positive Hessian eigenvalues=    42304.5179315143
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.00097         0.00104         0.00280     21503.92556     58087.02426     62267.38853
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 
 geopt>                          **** CONVERGED ****
 
OPTIM> Reoptimised finish end point coordinates:
     30.55747188         13.03573994         37.22995876    
     30.89183986         12.82627951         36.29547439    
     30.28853404         12.17014320         37.67312684    
     31.31310801         13.44965727         37.75636357    
     29.40879490         13.97520986         37.17791608    
     29.02600204         14.10574652         38.19114864    
     29.84817350         15.35191844         36.66226573    
     30.20409900         15.26918020         35.63316114    
     29.00134878         16.04042237         36.68791249    
     30.88804276         15.85817812         37.48563790    
     31.11377186         16.74910480         37.17022681    
     28.27208187         13.43631458         36.30919530    
     28.50420253         12.62158245         35.41618159    
     27.03610001         13.89667356         36.53394534    
     26.88638187         14.55391198         37.28883162    
     25.89030882         13.61039108         35.65429197    
     25.97126863         12.58224130         35.29577653    
     24.57629935         13.71229118         36.44031063    
     24.53322018         14.67489115         36.95281228    
     23.74627136         13.68419814         35.73312332    
     24.35413116         12.60789703         37.42817724    
     24.51001009         12.69483932         38.76915268    
     24.81287170         13.59047280         39.30466667    
     24.23283797         11.47036099         39.34926409    
     24.28885255         11.30218621         40.34907611    
     23.88278646         10.52800468         38.40477413    
     23.52860313         9.172632592         38.48426590    
     23.49864602         8.672512329         39.44304793    
     23.21035135         8.477834377         37.30405360    
     22.93113042         7.431565604         37.34774784    
     23.24820548         9.144959907         36.06561043    
     22.99198147         8.607180139         35.16094745    
     23.61209209         10.50476510         35.99749374    
     23.63749713         11.01009697         35.04344378    
     23.94108337         11.23076386         37.16342573    
     25.87781825         14.52662437         34.41917776    
     26.19189905         15.71662450         34.50786385    
     25.50336473         13.96464329         33.26669801    
     25.27700298         12.97504181         33.28019848    
     25.47287139         14.63047593         31.94944705    
     25.42771302         15.71105879         32.09281415    
     26.73818635         14.31568791         31.12754435    
     26.67600065         14.85120685         30.17985133    
     28.03478245         14.73236004         31.82090715    
     28.20918750         14.12301915         32.70811301    
     28.87052464         14.60489340         31.13329581    
     27.97623595         15.78261730         32.10748991    
     26.84454514         12.93451831         30.85335528    
     26.63043959         12.45188586         31.66904994    
     24.23466971         14.21487548         31.14800727    
     23.78296202         13.07173579         31.25101144    
     23.67559973         15.12126614         30.34318373    
     24.08228065         16.04436462         30.28521988    
     22.51516529         14.82771944         29.49244540    
     21.85249870         14.14885665         30.03189633    
     21.72493078         16.11385641         29.23097487    
     21.48376141         16.57197222         30.19158877    
     22.35786417         16.81329821         28.68219069    
     20.44004599         15.92951222         28.48068027    
     20.21359290         16.30747053         27.20143124    
     20.94167599         16.79393862         26.55749443    
     18.91109710         16.00554178         26.85148541    
     18.51223619         16.21532949         25.94121607    
     18.22754755         15.41822037         27.89434971    
     16.90843805         14.96314216         28.03852353    
     16.20991953         15.05461062         27.21791428    
     16.50900605         14.39694304         29.26122993    
     15.49412096         14.03983235         29.39098886    
     17.43194420         14.29470702         30.31801387    
     17.12238529         13.85627100         31.25850786    
     18.75165450         14.76452650         30.16464231    
     19.44876126         14.68585019         30.98629484    
     19.18519041         15.34154410         28.95057575    
     22.93344776         14.13186513         28.18687787    
     23.90966777         14.52421449         27.54213999    
     22.18871186         13.09742391         27.79378205    
     21.42191559         12.82067629         28.40119221    
     22.46007821         12.23540729         26.63550229    
     23.22916732         12.71072462         26.02561109    
     23.02221492         10.89200715         27.14289155    
     23.73861513         11.09155838         27.94003500    
     22.21263633         10.30398542         27.57276928    
     23.73663797         10.05553873         26.07150228    
     24.00907379         9.093516868         26.51145447    
     23.05222645         9.851138469         25.24609810    
     25.00939312         10.75236941         25.54927556    
     26.03814572         10.77556283         26.27173584    
     24.99168025         11.28817094         24.41200021    
     21.21734776         12.11063108         25.73037817    
     20.68993327         11.02079720         25.48771677    
     20.70692442         13.25596456         25.26746070    
     21.15320774         14.11397033         25.56390842    
     19.61453877         13.37358373         24.29004413    
     19.72070612         12.58776126         23.54105838    
     19.69895296         14.33351622         23.77972132    
     18.20771001         13.26659915         24.89133736    
     17.37569082         14.15196044         24.67806677    
     17.94652894         12.19567843         25.64749883    
     18.68135408         11.50027825         25.71686918    
     16.63966302         11.87263948         26.24492453    
     16.07156378         12.79923483         26.33785882    
     15.85833994         10.95422178         25.27819821    
     14.83860202         10.84768365         25.64901860    
     15.79569689         11.43432852         24.30155480    
     16.43812216         9.556911901         25.08202144    
     17.54974404         9.224356565         25.47570107    
     15.70078056         8.683969728         24.43295068    
     16.06427095         7.753680070         24.29054316    
     14.78618540         8.945199495         24.09354564    
     16.71729474         11.29892365         27.68202070    
     15.73983124         10.72318356         28.17305452    
     17.87846207         11.41737097         28.34301956    
     18.59919881         11.98023044         27.91211833    
     18.23428681         10.72787270         29.60114840    
     17.40880984         10.82667000         30.30901755    
     18.46660660         9.226858310         29.30685646    
     17.54741748         8.809288020         28.89351856    
     18.67531296         8.697663944         30.23832197    
     19.62251859         8.975316310         28.31932467    
     19.54158567         9.674209547         27.49091599    
     20.57295910         9.146764621         28.82398426    
     19.60268073         7.547407658         27.75750770    
     19.84805179         6.849604491         28.56005698    
     18.60085033         7.308594324         27.39558409    
     20.60308222         7.354470369         26.60578194    
     20.59098456         6.295758806         26.32849302    
     21.61204112         7.592969701         26.95664426    
     20.25945442         8.178896478         25.41227501    
     19.26510218         8.131983278         25.20768739    
     20.76915034         7.872023312         24.59356200    
     20.47260562         9.164184123         25.55515288    
     19.48624729         11.32844102         30.25219000    
     20.30240200         11.95039925         29.57084283    
     19.66943596         11.08502882         31.54986379    
     18.95882255         10.55577427         32.03266794    
     20.90370209         11.39662207         32.28586581    
     21.41870549         12.21538349         31.78111865    
     20.56507120         11.88343983         33.70124737    
     19.93218189         11.14494080         34.19644898    
     21.49076021         11.95328534         34.27327710    
     19.90260187         13.22653451         33.76040636    
     18.57514758         13.45486901         33.88588086    
     17.81557645         12.68229743         33.96783296    
     18.33540967         14.81696993         33.88358656    
     17.40671405         15.21946494         33.96304183    
     19.50350623         15.53815066         33.75011380    
     19.78349543         16.91143711         33.68049885    
     18.98036746         17.63446242         33.72969619    
     21.11863028         17.33211306         33.54772559    
     21.35276009         18.38891083         33.49386707    
     22.15212840         16.37858251         33.49221266    
     23.18001068         16.70797047         33.39961005    
     21.85773380         15.00223508         33.55981044    
     22.65542495         14.27585268         33.52035826    
     20.52746865         14.54557308         33.68343032    
     21.86592285         10.19687635         32.31641619    
     21.44061650         9.049694107         32.47619316    
     23.16883661         10.46682981         32.18381584    
     23.43390441         11.43874770         32.04879556    
     24.26211613         9.472796757         32.21803262    
     23.90132196         8.564078203         32.70196131    
     24.74134572         9.084782664         30.80589563    
     25.55409606         8.364002198         30.90019533    
     23.64621864         8.453631376         29.94757014    
     22.84381639         9.167520265         29.76529386    
     24.06967011         8.140142465         28.99299552    
     23.24083426         7.578639646         30.45638022    
     25.22081670         10.21002720         30.10301002    
     24.54089104         10.89488172         30.16320508    
     25.45471418         9.984811114         33.03209289    
     25.79500810         11.16956743         32.96959292    
     26.10076919         9.105905548         33.80020280    
     25.78487314         8.146107985         33.81472560    
     27.28867311         9.441023390         34.59399626    
     27.20117410         10.47176866         34.93863754    
     27.33624315         8.551445879         35.84155372    
     26.41338230         8.695627831         36.40563363    
     27.36998807         7.506150245         35.52970073    
     28.48882250         8.809468336         36.76446728    
     29.67487906         8.158894175         36.74196939    
     29.93428970         7.360812373         36.05093343    
     30.49878700         8.656795445         37.73361442    
     31.43599612         8.305061560         37.90744947    
     29.88224180         9.661664346         38.44750254    
     30.29169249         10.46405422         39.52365751    
     31.27290611         10.32975952         39.96107519    
     29.40630263         11.42886844         40.03572359    
     29.70025314         12.04605930         40.87748809    
     28.13331806         11.58560933         39.45730869    
     27.44849283         12.32378495         39.85862859    
     27.73568973         10.77753573         38.37342020    
     26.75202737         10.90093929         37.94242069    
     28.59443920         9.789937326         37.84356224    
     28.57433444         9.329384265         33.75654448    
     28.77590437         8.333977666         33.05004165    
     29.44604936         10.34270301         33.84861410    
     29.18831400         11.12272163         34.44479250    
     30.74696960         10.43825179         33.15843978    
     31.04552410         9.447377453         32.81642666    
     30.63258312         11.35315563         31.92400421    
     31.63290860         11.48220322         31.50649217    
     30.26457507         12.33461445         32.22914919    
     29.71648225         10.78304561         30.82562075    
     28.68622177         10.76547108         31.18210475    
     30.02826361         9.764388754         30.58984998    
     29.80741098         11.63767604         29.55223486    
     30.84839713         11.66279416         29.22536232    
     29.50172849         12.66103561         29.77363937    
     28.96469357         11.09292912         28.38951818    
     29.22299357         11.66636807         27.49452423    
     29.23465821         10.04962772         28.20201344    
     27.50442683         11.21199417         28.63123208    
     27.16205376         10.53691691         29.30537002    
     27.26115925         12.12472065         29.00101504    
     26.97977391         11.06072418         27.76838457    
     31.86710634         10.91233984         34.09812935    
     31.66562008         11.89694499         34.85056774    
     32.95508803         10.28803126         34.08244427    
 OPTIM> Initial energy=    -147.3414779     RMS force=    0.9738384152E-05
 OPTIM> Final energy  =    -154.2335661     RMS force=    0.9230895782E-05
 OPTIM> finish endpoint passed chirality check
 OPTIM> finish endpoint cis/trans consistent with starting geometry
 KeyConnect> Maximum cycles = 2, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 0.50
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.01
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is Exp[D]
 
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.19135E+25
 decide> The unconnected minima in the chain and their distances are:
     2       55.91     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 10 initial images  (interp attempt set to #1)  ...
 intlbfgs> extra distance before turning on constraint potential is initially     0.200000
 intlbfgs> Number of chiral sites=      13
 intlbfgs> Maximum number of steps for constraint potential phase is 300000
 intlbfgs> Updates:      4 maximum step size=    0.2000000000    
 intlbfgs> calling lopermdist for regional alignment before checking for atom displacements between end minima
lopermdist> with permutations off, setting size of maximum region to       29 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       31 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       38 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       39 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       40 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       42 and saving orientation
 intlbfgs> Total number of atoms moving less than threshold=     0
readtopology> Number of bonds:     225
 intlbfgs> First and second neighbour constraints:    225   399 total:    624
           7
          12
 intlbfgs> maximum constraints     12 for atom      5
 intlbfgs> largest number of common constraint atoms for any group is:      3
 intlbfgs> constrained potential finished, time=       0.0 number of repulsions=     0
 intlbfgs> Add an image between      6 and      7 INTIMAGE=    10
 intlbfgs> Add an image between      7 and      8 INTIMAGE=    11
 intlbfgs> Add an image between      7 and      8 INTIMAGE=    12
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.100000000         1.650000000     concutabs is     0.3000000000    
 intlbfgs> Add an image between      8 and      9 INTIMAGE=    13
 intlbfgs> Add an image between      8 and      9 INTIMAGE=    14
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.210000000         1.815000000     concutabs is     0.4000000000    
 intlbfgs> Add an image between      9 and     10 INTIMAGE=    15
 intlbfgs> Add an image between     10 and     11 INTIMAGE=    16
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.210000000         1.996500000     concutabs is     0.5000000000    
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    17
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    18
 intlbfgs> Interpolation is NOT stuck. Converge thresholds are      1.210000000         1.996500000     concutabs reset to     0.2000000000    
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.210000000         2.196150000     concutabs is     0.3000000000    
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    19
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    20
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.210000000         2.415765000     concutabs is     0.4000000000    
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    21
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    22
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.210000000         2.657341500     concutabs is     0.5000000000    
 intlbfgs> switch on true potential at step   6673 fraction=    0.000000 images=    23 time=     29.14083600    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    23
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    24
 intlbfgs> Interpolation is NOT stuck. Converge thresholds are      1.210000000         2.657341500     concutabs reset to     0.2000000000    
 intlbfgs> Add an image between     11 and     12 INTIMAGE=    25
 intlbfgs> Add an image between     12 and     13 INTIMAGE=    26
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> extra distance before turning on constraint potential is now     0.050000
 intlbfgs> Add an image between     13 and     14 INTIMAGE=    27
 intlbfgs> Add an image between     14 and     15 INTIMAGE=    28
 intlbfgs> Add an image between     15 and     16 INTIMAGE=    29
 intlbfgs> Add an image between     16 and     17 INTIMAGE=    30
 intlbfgs> After  10673 steps, energy/image=    0.6894864977     RMS= 0.80316187E-01 images=  31
 intlbfgs> retaining       31 QCI images, highest energy=     3.229057040    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 tryconnect> Setting number of DNEB images to number of QCI images
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       56 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       57 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       58 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       59 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       60 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       61 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       62 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       63 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       64 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       65 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       66 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       67 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       68 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       69 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       56 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       57 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       58 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       59 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       60 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       10 minimum for       49 steps
 Time to go through NEB:    167.779803000000     
 Double-ended search iterations= 620 RMS= 0.1459 Dev= 0.86% S= 91.06 time= 167.78
 Following    2 images are candidates for TS:    7   14  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=    223.49
 Energies:
  -147.544698856775     
  -147.169794927063     

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -147.547451306773       -0.275244999841107E-02    0.199689437999062    
 Plus  side of path:                    1366 steps. Energy=    -147.5748345       time=      10.37
 path> golden section - pushoff, energy, delta, step:     -147.550134859816       -0.543600304160918E-02   -0.199689437999062    
 Minus side of path:                    1383 steps. Energy=    -147.6000190       time=      10.31
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -147.5748345 0.30136E-01     -147.5446989 0.55320E-01     -147.6000190   5.846   5.620   3.011  72.391
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 path> golden section + pushoff, energy, delta, step:     -147.181100379944       -0.113054528811745E-01    0.199689437999062    
 Plus  side of path:                    1257 steps. Energy=    -148.6595328       time=       9.59
 path> golden section - pushoff, energy, delta, step:     -147.181052735660       -0.112578085965538E-01   -0.199689437999062    
 Minus side of path:                    1154 steps. Energy=    -148.7565575       time=       8.83
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -148.6595328  1.4897         -147.1697949  1.5868         -148.7565575   9.136   7.135  20.645  10.560
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.50626E+18
 decide> The unconnected minima in the chain and their distances are:
     2       28.77     6     6       40.77     4     3       10.49     1 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 10 initial images  (interp attempt set to #1)  ...
 intlbfgs> extra distance before turning on constraint potential is initially     0.200000
 intlbfgs> Number of chiral sites=      13
 intlbfgs> Maximum number of steps for constraint potential phase is 300000
 intlbfgs> Updates:      4 maximum step size=    0.2000000000    
 intlbfgs> calling lopermdist for regional alignment before checking for atom displacements between end minima
lopermdist> with permutations off, setting size of maximum region to       53 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       92 and saving orientation
 intlbfgs> Total number of atoms moving less than threshold=     0
readtopology> Number of bonds:     225
 intlbfgs> First and second neighbour constraints:    225   399 total:    624
           7
          12
 intlbfgs> maximum constraints     12 for atom      5
 intlbfgs> largest number of common constraint atoms for any group is:      3
 intlbfgs> constrained potential finished, time=       0.0 number of repulsions=     0
 intlbfgs> Add an image between      6 and      7 INTIMAGE=    10
 intlbfgs> switch on true potential at step    945 fraction=    0.000000 images=    11 time=       2.8
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> Add an image between      7 and      8 INTIMAGE=    11
 intlbfgs> Add an image between      8 and      9 INTIMAGE=    12
 intlbfgs> Add an image between      8 and      9 INTIMAGE=    13
 intlbfgs> Add an image between      9 and     10 INTIMAGE=    14
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> extra distance before turning on constraint potential is now     0.050000
 intlbfgs> Add an image between      9 and     10 INTIMAGE=    15
 intlbfgs> Add an image between     10 and     11 INTIMAGE=    16
 intlbfgs> Add an image between     10 and     11 INTIMAGE=    17
 intlbfgs> Add an image between     10 and     11 INTIMAGE=    18
 intlbfgs> After   4945 steps, energy/image=    0.5148017300     RMS= 0.32645550E-01 images=  19
 intlbfgs> retaining       19 QCI images, highest energy=     2.173480983    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 tryconnect> Number of proposed DNEB images       30 exceeds number from QCI. Redistributing.
 imageredistribution2> total distance=     45.47791418     regular spacing      1.467029490    
 imageredistribution2> placing image      2 at image      1 energy     -154.2335661    
 imageredistribution2> placing image      3 at image      2 energy     -149.5255239    
 imageredistribution2> placing image      4 at image      3 energy     -138.2136192    
 imageredistribution2> placing image      5 at image      3 energy     -138.2136192    
 imageredistribution2> placing image      6 at image      4 energy     -124.5335632    
 imageredistribution2> placing image      7 at image      5 energy     -110.5273206    
 imageredistribution2> placing image      8 at image      6 energy     -96.35327079    
 imageredistribution2> placing image      9 at image      6 energy     -96.35327079    
 imageredistribution2> placing image     10 at image      7 energy     -80.62263200    
 imageredistribution2> placing image     11 at image      7 energy     -80.62263200    
 imageredistribution2> placing image     12 at image      8 energy     -66.74196686    
 imageredistribution2> placing image     13 at image      9 energy     -55.89912852    
 imageredistribution2> placing image     14 at image      9 energy     -55.89912852    
 imageredistribution2> placing image     15 at image     10 energy     -46.06043957    
 imageredistribution2> placing image     16 at image     10 energy     -46.06043957    
 imageredistribution2> placing image     17 at image     11 energy     -37.41668115    
 imageredistribution2> placing image     18 at image     11 energy     -37.41668115    
 imageredistribution2> placing image     19 at image     12 energy     -39.52204542    
 imageredistribution2> placing image     20 at image     13 energy     -49.92064138    
 imageredistribution2> placing image     21 at image     13 energy     -49.92064138    
 imageredistribution2> placing image     22 at image     14 energy     -62.22991713    
 imageredistribution2> placing image     23 at image     14 energy     -62.22991713    
 imageredistribution2> placing image     24 at image     15 energy     -74.79437869    
 imageredistribution2> placing image     25 at image     16 energy     -89.17680497    
 imageredistribution2> placing image     26 at image     16 energy     -89.17680497    
 imageredistribution2> placing image     27 at image     17 energy     -104.0858321    
 imageredistribution2> placing image     28 at image     18 energy     -118.7616099    
 imageredistribution2> placing image     29 at image     18 energy     -118.7616099    
 imageredistribution2> placing image     30 at image     19 energy     -132.9139276    
 imageredistribution2> placing image     31 at image     20 energy     -144.1003834    
 imageredistribution2> new distances:
       1     0.000000000    
       2     0.000000000    
       3     2.092548991    
       4     4.169780744    
       5     4.169780744    
       6     6.204973252    
       7     8.206818958    
       8     10.26310745    
       9     10.26310745    
      10     12.45997343    
      11     12.45997343    
      12     14.75748807    
      13     17.08201387    
      14     17.08201387    
      15     19.40803070    
      16     19.40803070    
      17     22.34929292    
      18     22.34929292    
      19     25.14026167    
      20     27.87151330    
      21     27.87151330    
      22     30.35710390    
      23     30.35710390    
      24     32.66350407    
      25     34.91315099    
      26     34.91315099    
      27     37.06233655    
      28     39.15639619    
      29     39.15639619    
      30     41.25677681    
      31     43.36578005    
      32     45.47791418    
tryconnect> After imageredistribution2 number of interpolation images is       30
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -149.5255239    
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -110.5273206    
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -96.35327079    
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -66.74196686    
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -55.89912852    
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -46.06043957    
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -37.41668115    
tangent vector problem for image       20 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -49.92064138    
tangent vector problem for image       22 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -62.22991713    
tangent vector problem for image       25 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -89.17680497    
tangent vector problem for image       28 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -118.7616099    
 nebbfgs> identified persistent minimum, image number       17 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       56 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       57 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       58 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       59 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       60 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       61 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       62 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       63 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       64 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       65 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       66 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       67 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       68 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       69 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       70 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       71 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       72 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       73 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       74 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       75 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       76 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       77 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       78 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       79 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       80 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       11 minimum for       27 steps
 Time to go through NEB:    153.295782000000     
 Double-ended search iterations= 600 RMS= 0.1198 Dev= 1.85% S= 43.07 time= 153.30
 Following    2 images are candidates for TS:   18   20  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=    365.02
 Energies:
  -152.403742834795     
  -151.549107928056     

 >>>>>  Path run for ts 3 ...
 path> golden section + pushoff, energy, delta, step:     -152.406028850370       -0.228601557483898E-02    0.157354213762942    
 Plus  side of path:                     848 steps. Energy=    -152.4141025       time=       6.61
 path> golden section - pushoff, energy, delta, step:     -152.407765485539       -0.402265074393426E-02   -0.199689437999062    
 Minus side of path:                     812 steps. Energy=    -152.4380258       time=       6.14
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -152.4141025 0.10360E-01     -152.4037428 0.34283E-01     -152.4380258   1.889   1.812  41.234   5.287
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 path> golden section + pushoff, energy, delta, step:     -151.549625806711       -0.517878654932247E-03    0.540286524946551E-01
 Plus  side of path:                    1347 steps. Energy=    -151.7376124       time=      10.25
 path> golden section - pushoff, energy, delta, step:     -151.549973721814       -0.865793757867550E-03   -0.659420219901063E-01
 Minus side of path:                    1155 steps. Energy=    -152.4380258       time=       8.75
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -151.7376124 0.18850         -151.5491079 0.88892         -152.4380258   8.203   4.764   8.877  24.558
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 6_U using 10 initial images  (interp attempt set to #1)  ...
 intlbfgs> extra distance before turning on constraint potential is initially     0.200000
 intlbfgs> Number of chiral sites=      13
 intlbfgs> Maximum number of steps for constraint potential phase is 300000
 intlbfgs> Updates:      4 maximum step size=    0.2000000000    
 intlbfgs> calling lopermdist for regional alignment before checking for atom displacements between end minima
lopermdist> with permutations off, setting size of maximum region to       30 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       58 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       65 and saving orientation
lopermdist> with permutations off, setting size of maximum region to       66 and saving orientation
 intlbfgs> Total number of atoms moving less than threshold=     0
readtopology> Number of bonds:     225
 intlbfgs> First and second neighbour constraints:    225   399 total:    624
           7
          12
 intlbfgs> maximum constraints     12 for atom      5
 intlbfgs> largest number of common constraint atoms for any group is:      3
 intlbfgs> constrained potential finished, time=       0.0 number of repulsions=     0
 intlbfgs> switch on true potential at step    722 fraction=    0.000000 images=    10 time=     1.886814000    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> extra distance before turning on constraint potential is now     0.050000
 intlbfgs> After   4722 steps, energy/image=    0.4469573903     RMS= 0.49056483E-04 images=  10
 intlbfgs> retaining       10 QCI images, highest energy=    0.8259663153    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 tryconnect> Number of proposed DNEB images       30 exceeds number from QCI. Redistributing.
 imageredistribution2> total distance=     52.77710295     regular spacing      1.702487192    
 imageredistribution2> placing image      2 at image      1 energy     -147.6000190    
 imageredistribution2> placing image      3 at image      1 energy     -147.6000190    
 imageredistribution2> placing image      4 at image      2 energy     -135.9587691    
 imageredistribution2> placing image      5 at image      2 energy     -135.9587691    
 imageredistribution2> placing image      6 at image      2 energy     -135.9587691    
 imageredistribution2> placing image      7 at image      3 energy     -112.4744495    
 imageredistribution2> placing image      8 at image      3 energy     -112.4744495    
 imageredistribution2> placing image      9 at image      3 energy     -112.4744495    
 imageredistribution2> placing image     10 at image      4 energy     -88.84647443    
 imageredistribution2> placing image     11 at image      4 energy     -88.84647443    
 imageredistribution2> placing image     12 at image      4 energy     -88.84647443    
 imageredistribution2> placing image     13 at image      5 energy     -71.89931016    
 imageredistribution2> placing image     14 at image      5 energy     -71.89931016    
 imageredistribution2> placing image     15 at image      5 energy     -71.89931016    
 imageredistribution2> placing image     16 at image      6 energy     -62.18881249    
 imageredistribution2> placing image     17 at image      6 energy     -62.18881249    
 imageredistribution2> placing image     18 at image      7 energy     -61.96968840    
 imageredistribution2> placing image     19 at image      7 energy     -61.96968840    
 imageredistribution2> placing image     20 at image      7 energy     -61.96968840    
 imageredistribution2> placing image     21 at image      8 energy     -70.76322009    
 imageredistribution2> placing image     22 at image      8 energy     -70.76322009    
 imageredistribution2> placing image     23 at image      8 energy     -70.76322009    
 imageredistribution2> placing image     24 at image      9 energy     -88.96294666    
 imageredistribution2> placing image     25 at image      9 energy     -88.96294666    
 imageredistribution2> placing image     26 at image      9 energy     -88.96294666    
 imageredistribution2> placing image     27 at image     10 energy     -112.5043498    
 imageredistribution2> placing image     28 at image     10 energy     -112.5043498    
 imageredistribution2> placing image     29 at image     10 energy     -112.5043498    
 imageredistribution2> placing image     30 at image     11 energy     -135.7424637    
 imageredistribution2> placing image     31 at image     11 energy     -135.7424637    
 imageredistribution2> new distances:
       1     0.000000000    
       2     0.000000000    
       3     0.000000000    
       4     4.733560817    
       5     4.733560817    
       6     4.733560817    
       7     9.488356410    
       8     9.488356410    
       9     9.488356410    
      10     14.27650637    
      11     14.27650637    
      12     14.27650637    
      13     19.10407851    
      14     19.10407851    
      15     19.10407851    
      16     23.96236781    
      17     23.96236781    
      18     28.83177478    
      19     28.83177478    
      20     28.83177478    
      21     33.69060215    
      22     33.69060215    
      23     33.69060215    
      24     38.51583577    
      25     38.51583577    
      26     38.51583577    
      27     43.29725764    
      28     43.29725764    
      29     43.29725764    
      30     48.04693692    
      31     48.04693692    
      32     52.77710295    
tryconnect> After imageredistribution2 number of interpolation images is       30
tangent vector problem for image        1 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -147.6000190    
tangent vector problem for image        3 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -147.6000190    
tangent vector problem for image        4 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -135.9587691    
tangent vector problem for image        6 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -135.9587691    
tangent vector problem for image        7 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -112.4744495    
tangent vector problem for image        9 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -112.4744495    
tangent vector problem for image       10 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -88.84647443    
tangent vector problem for image       12 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -88.84647443    
tangent vector problem for image       13 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -71.89931016    
tangent vector problem for image       15 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -71.89931016    
tangent vector problem for image       17 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -62.18881249    
tangent vector problem for image       18 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -61.96968840    
tangent vector problem for image       19 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -61.96968840    
tangent vector problem for image       21 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -70.76322009    
tangent vector problem for image       22 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -70.76322009    
tangent vector problem for image       24 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -88.96294666    
tangent vector problem for image       25 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -88.96294666    
tangent vector problem for image       27 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -112.5043498    
tangent vector problem for image       28 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -112.5043498    
tangent vector problem for image       30 WMINUS and WPLUS=     13.01409385         0.000000000     EM=    -135.7424637    
 nebbfgs> identified persistent minimum, image number       16 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       16 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       56 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       57 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       58 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       59 steps
 nebbfgs> identified persistent minimum, image number       17 minimum for       60 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       10 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       11 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       12 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       13 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       14 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       15 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       16 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       17 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       18 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       19 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       20 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       21 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       22 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       23 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       24 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       25 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       26 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       27 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       28 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       29 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       30 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       31 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       32 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       33 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       34 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       35 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       36 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       37 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       38 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       39 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       40 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       41 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       42 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       43 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       44 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       45 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       46 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       47 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       48 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       49 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       50 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       51 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       52 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       53 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       54 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       55 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       56 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       57 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       58 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       59 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       60 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       61 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       62 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       63 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       64 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       65 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       66 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       67 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       68 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       69 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       70 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       71 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       72 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       73 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       74 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       75 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       76 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       77 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       78 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       79 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       80 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       81 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       82 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       83 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       84 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       85 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       86 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       87 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       88 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       89 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       90 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       91 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       92 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       93 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       94 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       95 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       96 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       97 steps
 nebbfgs> identified persistent minimum, image number       18 minimum for       98 steps
 Time to go through NEB:    151.488338000000     
 Double-ended search iterations= 600 RMS= 0.0726 Dev= 0.76% S= 54.72 time= 151.49
 Following    2 images are candidates for TS:   13   20  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=    116.57
 Energies:
  -145.284783088022     
  -147.616645911811     

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -145.290547332392       -0.576424437034007E-02    0.199689437999062    
 Plus  side of path:                    1740 steps. Energy=    -146.7637658       time=      13.04
 path> golden section - pushoff, energy, delta, step:     -145.290565382113       -0.578229409123310E-02   -0.199689437999062    
 Minus side of path:                    1537 steps. Energy=    -146.4510932       time=      11.32
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -146.7637658  1.4790         -145.2847831  1.1663         -146.4510932  14.036  12.033  18.449  11.816
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -147.617520574750       -0.874662938826987E-03    0.105262247006311    
 Plus  side of path:                    1131 steps. Energy=    -148.0708412       time=       8.53
 path> golden section - pushoff, energy, delta, step:     -147.617504488522       -0.858576710953685E-03   -0.104641123003311    
 Minus side of path:                    1272 steps. Energy=    -147.8596934       time=       9.38
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -148.0708412 0.45420         -147.6166459 0.24305         -147.8596934   6.999   5.612  26.286   8.293
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U using 10 initial images  (interp attempt set to #1)  ...
 intlbfgs> extra distance before turning on constraint potential is initially     0.200000
 intlbfgs> Number of chiral sites=      13
 intlbfgs> Maximum number of steps for constraint potential phase is 300000
 intlbfgs> Updates:      4 maximum step size=    0.2000000000    
 intlbfgs> calling lopermdist for regional alignment before checking for atom displacements between end minima
lopermdist> with permutations off, setting size of maximum region to      205 and saving orientation
 intlbfgs> Total number of atoms moving less than threshold=     0
readtopology> Number of bonds:     225
 intlbfgs> First and second neighbour constraints:    225   399 total:    624
           7
          12
 intlbfgs> maximum constraints     12 for atom      5
 intlbfgs> largest number of common constraint atoms for any group is:      3
 intlbfgs> constrained potential finished, time=       0.1 number of repulsions=     0
 intlbfgs> switch on true potential at step    556 fraction=    0.000000 images=    10 time=     1.323882000    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> extra distance before turning on constraint potential is now     0.050000
 intlbfgs> After   4556 steps, energy/image=    0.4841478061E-01 RMS= 0.23566906E-05 images=  10
 intlbfgs> retaining       10 QCI images, highest energy=    0.1159330866    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 tryconnect> Number of proposed DNEB images       20 exceeds number from QCI. Redistributing.
 imageredistribution2> total distance=     12.59404119     regular spacing     0.5997162474    
 imageredistribution2> placing image      2 at image      1 energy     -147.3414779    
 imageredistribution2> placing image      3 at image      2 energy     -144.8450934    
 imageredistribution2> placing image      4 at image      2 energy     -144.8450934    
 imageredistribution2> placing image      5 at image      3 energy     -139.6370985    
 imageredistribution2> placing image      6 at image      3 energy     -139.6370985    
 imageredistribution2> placing image      7 at image      4 energy     -133.6668894    
 imageredistribution2> placing image      8 at image      4 energy     -133.6668894    
 imageredistribution2> placing image      9 at image      5 energy     -127.8339115    
 imageredistribution2> placing image     10 at image      5 energy     -127.8339115    
 imageredistribution2> placing image     11 at image      6 energy     -124.6675003    
 imageredistribution2> placing image     12 at image      6 energy     -124.6675003    
 imageredistribution2> placing image     13 at image      7 energy     -124.0984417    
 imageredistribution2> placing image     14 at image      7 energy     -124.0984417    
 imageredistribution2> placing image     15 at image      8 energy     -126.5827093    
 imageredistribution2> placing image     16 at image      8 energy     -126.5827093    
 imageredistribution2> placing image     17 at image      9 energy     -131.5355370    
 imageredistribution2> placing image     18 at image      9 energy     -131.5355370    
 imageredistribution2> placing image     19 at image     10 energy     -137.7960548    
 imageredistribution2> placing image     20 at image     10 energy     -137.7960548    
 imageredistribution2> placing image     21 at image     11 energy     -144.3687698    
 imageredistribution2> new distances:
       1     0.000000000    
       2     0.000000000    
       3     1.107807930    
       4     1.107807930    
       5     2.222790492    
       6     2.222790492    
       7     3.352783775    
       8     3.352783775    
       9     4.507172002    
      10     4.507172002    
      11     5.694181645    
      12     5.694181645    
      13     6.895673464    
      14     6.895673464    
      15     8.083854701    
      16     8.083854701    
      17     9.239180189    
      18     9.239180189    
      19     10.36901479    
      20     10.36901479    
      21     11.48502710    
      22     12.59404119    
tryconnect> After imageredistribution2 number of interpolation images is       20
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -147.3414779    
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -144.8450934    
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -139.6370985    
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -133.6668894    
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -127.8339115    
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -124.6675003    
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -124.0984417    
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -126.5827093    
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -131.5355370    
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EM=    -137.7960548    
 Time to go through NEB:    63.5266340000001     
 Double-ended search iterations= 400 RMS= 0.0564 Dev= 0.89% S= 12.39 time= 63.53
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=     53.04
 Energies:
  -146.258713385497     

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -146.259447267633       -0.733882135847352E-03    0.199689437999062    
 Plus  side of path:                    1539 steps. Energy=    -146.5372527       time=      11.55
 path> golden section - pushoff, energy, delta, step:     -146.259473145277       -0.759759779782598E-03   -0.199689437999062    
 Minus side of path:                    1680 steps. Energy=    -147.4025191       time=      12.46
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -146.5372527 0.27854         -146.2587134  1.1438         -147.4025191  12.316  10.755   4.260  51.175
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 Number of allowed connection steps reached - exit newconnect
 
 Elapsed time=                              1819.90
 OPTIM> # of energy calls=                        416 time=           2.98 %=  0.2
 OPTIM> # of energy+gradient calls=            228018 time=        1637.91 %= 90.0
 OPTIM> # of energy+gradient+Hessian calls=         2 time=          25.92 %=  1.4
