
 OPTIM version , 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
maria
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Maximum number of secondary sets in perm.allow file=  5
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38  
 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> Initial maximum for EF uphill step=     0.10000000
 fetchz> Maximum value for maximum allowed EF uphill steps=     0.30000000
 fetchz> Minimum value for maximum allowed EF uphill steps=     0.01000000
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

 fetchz> Coordinates of second point read from file finish
 fetchz>  114 Cartesian coordinates will be optimised for   38 Lennard-Jones+Axilrod-Teller atoms
 fetchz> Axilrod-Teller Z*=  0.00000000

 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> Pathways will be calculated saving    100 frames on each side
 fetchz> Best pathway will be printed to path.info
 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps=   60000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=     1500
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   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=     0.0200
 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 +/-     0.2000000000E-01
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -168.2482098     RMS force=    0.6887720289E-06
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744089E-08
 minpermdist> initial energy for structure A=                  -173.252378415649929 RMS=        0.000000007462744
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.296431821    
 minpermdist> final   energy for structure A=                  -173.252378415650043 RMS=        0.000000007462737
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 KeyConnect> Maximum cycles = 1, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 25 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose 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 0.001
 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
 KeyConnect> Using 25 images and 2000 iterations in the first NEB run
 KeyConnect> Verbose printing is on
 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=     9.9387    
 decide> The unconnected minima in the chain and their distances are:
     2        2.30     1 
 
 minpermdist> initial energy for structure A=                  -173.252378415650043 RMS=        0.000000007462737
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.296431821    
 minpermdist> final   energy for structure A=                  -173.252378415650043 RMS=        0.000000007462748
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 2000-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-02 for first run
 newneb> Number of atoms or variables =           38
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Using 25 images
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 25 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Number of iterations: min, max = 0, 2000
 KeyMin> RMS convergence criterion is set to 0.001
 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

 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images      k(1)
 writeprofile> NEB profile was saved to file "neb.EofS.0"
 nebbfgs> steps:      1    -151.6789634         15.40427848        1.99%  2.36             0.21113E-01        1.0000    
 nebbfgs> steps:      2    -155.0530759         9.360861935        2.49%  2.35             0.56337E-02        1.0000    
 nebbfgs> steps:      3    -158.6890462         4.853787371        3.31%  2.37             0.11010E-01        1.0000    
 nebbfgs> steps:      4    -161.2049298         3.441461076        4.28%  2.43             0.13919E-01        1.0000    
 nebbfgs> Increasing DNEB force constant to      1.030000000    
 nebbfgs> steps:      5    -163.4142164         3.051275723        7.05%  2.59             0.23006E-01        1.0300    
 nebbfgs> steps:      6    -164.1979137         2.418739169       11.46%  2.87             0.26408E-01        1.0300    
 nebbfgs> steps:      7    -164.7878190         1.485978989       11.63%  2.89             0.82196E-02        1.0300    
 nebbfgs> steps:      8    -165.3665697         1.280440886       13.53%  2.94             0.13264E-01        1.0300    
 nebbfgs> steps:      9    -165.8010262         1.530532975       17.01%  3.07             0.15204E-01        1.0300    
 nebbfgs> Increasing DNEB force constant to      1.060900000    
 nebbfgs> steps:     10    -166.2504779         1.784368465       21.99%  3.39             0.26745E-01        1.0609    
 nebbfgs> steps:     11    -166.6171671         1.543620808       26.71%  3.63             0.17279E-01        1.0609    
 nebbfgs> steps:     12    -166.9938212        0.9442205044       29.44%  3.53             0.87114E-02        1.0609    
 nebbfgs> steps:     13    -167.2716911        0.7341591057       34.09%  3.61             0.12317E-01        1.0609    
 nebbfgs> steps:     14    -167.4820912        0.8146463598       38.39%  3.75             0.14615E-01        1.0609    
 nebbfgs> Increasing DNEB force constant to      1.092727000    
 nebbfgs> steps:     15    -167.6536672        0.7289006370       41.13%  3.90             0.11289E-01        1.0927    
 nebbfgs> steps:     16    -167.8154336        0.6463090956       42.34%  4.01             0.87824E-02        1.0927    
 nebbfgs> steps:     17    -167.9946106        0.6582352849       43.27%  4.27             0.12835E-01        1.0927    
 nebbfgs> steps:     18    -168.1571955        0.6293272011       45.54%  4.50             0.11463E-01        1.0927    
 nebbfgs> steps:     19    -168.3319123        0.6473141457       48.19%  4.74             0.13097E-01        1.0927    
 nebbfgs> Increasing DNEB force constant to      1.125508810    
 nebbfgs> steps:     20    -168.4808569        0.6252267317       49.61%  4.97             0.13358E-01        1.1255    
 nebbfgs> steps:     21    -168.6042470        0.6550467428       50.55%  4.97             0.92873E-02        1.1255    
 nebbfgs> steps:     22    -168.7058147        0.4581808866       51.59%  4.92             0.70276E-02        1.1255    
 nebbfgs> steps:     23    -168.8041416        0.3979287582       51.87%  4.98             0.74599E-02        1.1255    
 nebbfgs> steps:     24    -168.9502543        0.5283496498       49.37%  5.36             0.16039E-01        1.1255    
 nebbfgs> Increasing DNEB force constant to      1.159274074    
 nebbfgs> steps:     25    -169.0452115        0.6973912361       48.03%  5.75             0.14759E-01        1.1593    
 writeprofile> NEB profile was saved to file "neb.EofS.25"
 nebbfgs> steps:     26    -169.1257786        0.5025576871       48.09%  5.83             0.56277E-02        1.1593    
 nebbfgs> steps:     27    -169.2114056        0.4975806630       47.83%  5.86             0.94035E-02        1.1593    
 nebbfgs> steps:     28    -169.2663827        0.4508393846       46.95%  6.13             0.95198E-02        1.1593    
 nebbfgs> steps:     29    -169.3266214        0.4491574547       46.25%  6.28             0.72563E-02        1.1593    
 nebbfgs> Increasing DNEB force constant to      1.194052297    
 nebbfgs> steps:     30    -169.3720409        0.5891466784       43.16%  6.77             0.13506E-01        1.1941    
 nebbfgs> steps:     31    -169.4332189        0.4576043080       43.00%  6.78             0.57530E-02        1.1941    
 nebbfgs> steps:     32    -169.4689947        0.2893811047       43.70%  6.65             0.35551E-02        1.1941    
 nebbfgs> steps:     33    -169.5086666        0.2591918178       43.88%  6.71             0.47732E-02        1.1941    
 nebbfgs> steps:     34    -169.5505163        0.3339133273       44.75%  6.94             0.77513E-02        1.1941    
 nebbfgs> Increasing DNEB force constant to      1.229873865    
 nebbfgs> steps:     35    -169.5839283        0.2470701305       45.12%  7.14             0.50812E-02        1.2299    
 nebbfgs> steps:     36    -169.6147988        0.2196801413       45.28%  7.30             0.48999E-02        1.2299    
 nebbfgs> steps:     37    -169.6399349        0.3161902250       45.21%  7.44             0.55888E-02        1.2299    
 nebbfgs> steps:     38    -169.6629498        0.2373195733       45.07%  7.50             0.38304E-02        1.2299    
 nebbfgs> steps:     39    -169.6822453        0.2115754397       44.85%  7.50             0.34577E-02        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:     40    -169.7021614        0.3084788089       44.34%  7.54             0.60059E-02        1.2668    
 nebbfgs> steps:     41    -169.7200808        0.2178926853       44.03%  7.58             0.39699E-02        1.2668    
 nebbfgs> steps:     42    -169.7315495        0.1821712726       44.03%  7.59             0.16413E-02        1.2668    
 nebbfgs> steps:     43    -169.7570128        0.2519625979       43.70%  7.69             0.66637E-02        1.2668    
 nebbfgs> steps:     44    -169.7740148        0.3746966299       43.23%  7.81             0.54156E-02        1.2668    
 nebbfgs> Increasing DNEB force constant to      1.304773184    
 nebbfgs> steps:     45    -169.7881809        0.2429188161       43.23%  7.82             0.12011E-02        1.3048    
 nebbfgs> steps:     46    -169.8231044        0.2746332877       42.64%  8.05             0.75435E-02        1.3048    
 nebbfgs> steps:     47    -169.8489546        0.3889489680       42.31%  8.40             0.83772E-02        1.3048    
 nebbfgs> steps:     48    -169.8892988        0.5331650010       43.11%  8.80             0.10334E-01        1.3048    
 nebbfgs> steps:     49    -169.9187859        0.5399813080       44.03%  9.00             0.71924E-02        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:     50    -169.9481597        0.3019160286       43.51%  8.73             0.49061E-02        1.3439    
 writeprofile> NEB profile was saved to file "neb.EofS.50"
 nebbfgs> steps:     51    -169.9730339        0.2550251720       43.62%  8.74             0.25743E-02        1.3439    
 nebbfgs> steps:     52    -170.0046009        0.2547865822       44.41%  8.91             0.57148E-02        1.3439    
 nebbfgs> steps:     53    -170.0287532        0.3646478326       45.91%  9.18             0.86133E-02        1.3439    
 nebbfgs> steps:     54    -170.0471465        0.2796877598       45.77%  9.15             0.32546E-02        1.3439    
 nebbfgs> Increasing DNEB force constant to      1.384233871    
 nebbfgs> steps:     55    -170.0538768        0.1774229833       45.21%  9.03             0.24172E-02        1.3842    
 nebbfgs> steps:     56    -170.0609765        0.1313016962       45.02%  8.97             0.19211E-02        1.3842    
 nebbfgs> steps:     57    -170.0688904        0.1597636954       45.04%  8.95             0.31245E-02        1.3842    
 nebbfgs> steps:     58    -170.0750898        0.1432945804       45.11%  8.93             0.26178E-02        1.3842    
 nebbfgs> steps:     59    -170.0789044        0.9565962930E-01   45.09%  8.92             0.11422E-02        1.3842    
 nebbfgs> Increasing DNEB force constant to      1.425760887    
 nebbfgs> steps:     60    -170.0823914        0.1174722683       45.13%  8.89             0.26831E-02        1.4258    
 nebbfgs> steps:     61    -170.0839829        0.1163527929       45.18%  8.85             0.12431E-02        1.4258    
 nebbfgs> steps:     62    -170.0845956        0.8592145729E-01   45.14%  8.80             0.12355E-02        1.4258    
 nebbfgs> steps:     63    -170.0830013        0.1065103605       45.23%  8.71             0.25611E-02        1.4258    
 nebbfgs> steps:     64    -170.0800961        0.1257730166       45.26%  8.62             0.19322E-02        1.4258    
 nebbfgs> Increasing DNEB force constant to      1.468533713    
 nebbfgs> steps:     65    -170.0774778        0.1129599131       45.29%  8.54             0.19149E-02        1.4685    
 nebbfgs> steps:     66    -170.0611484        0.1350926713       45.12%  8.32             0.59467E-02        1.4685    
 nebbfgs> steps:     67    -170.0378132        0.2163597559       44.68%  8.13             0.55420E-02        1.4685    
 nebbfgs> steps:     68    -170.0386417        0.1436699407       44.49%  8.07             0.14202E-02        1.4685    
 nebbfgs> steps:     69    -170.0344987        0.1212551864       44.09%  7.98             0.30138E-02        1.4685    
 nebbfgs> Increasing DNEB force constant to      1.512589725    
 nebbfgs> steps:     70    -170.0246056        0.1451772339       44.37%  7.89             0.24807E-02        1.5126    
 nebbfgs> steps:     71    -170.0142854        0.1276550317       45.25%  7.80             0.26343E-02        1.5126    
 nebbfgs> steps:     72    -169.9727194        0.1597412500       48.32%  7.58             0.94908E-02        1.5126    
 nebbfgs> steps:     73    -169.9616138        0.2704839181       48.71%  7.52             0.28130E-02        1.5126    
 nebbfgs> steps:     74    -169.9795378        0.1059181302       47.78%  7.56             0.31374E-02        1.5126    
 nebbfgs> Increasing DNEB force constant to      1.557967417    
 nebbfgs> steps:     75    -169.9804824        0.6569999768E-01   47.62%  7.55             0.67373E-03        1.5580    
 writeprofile> NEB profile was saved to file "neb.EofS.75"
 nebbfgs> steps:     76    -169.9777095        0.9069471893E-01   47.41%  7.51             0.15562E-02        1.5580    
 nebbfgs> steps:     77    -169.9738623        0.1083638105       47.18%  7.47             0.14306E-02        1.5580    
 nebbfgs> steps:     78    -169.9661999        0.8516500258E-01   46.84%  7.41             0.26052E-02        1.5580    
 nebbfgs> steps:     79    -169.9538963        0.1359906262       46.36%  7.33             0.38195E-02        1.5580    
 nebbfgs> Increasing DNEB force constant to      1.604706439    
 nebbfgs> steps:     80    -169.9501667        0.8725655607E-01   46.11%  7.30             0.18058E-02        1.6047    
 nebbfgs> steps:     81    -169.9497279        0.9621348052E-01   45.98%  7.29             0.12250E-02        1.6047    
 nebbfgs> steps:     82    -169.9438394        0.1198184181       45.55%  7.27             0.27485E-02        1.6047    
 nebbfgs> steps:     83    -169.9404100        0.1015616150       45.21%  7.27             0.25234E-02        1.6047    
 nebbfgs> steps:     84    -169.9403856        0.9197900309E-01   45.08%  7.28             0.13942E-02        1.6047    
 nebbfgs> Increasing DNEB force constant to      1.652847632    
 nebbfgs> steps:     85    -169.9399401        0.1041644612       44.95%  7.31             0.25902E-02        1.6528    
 nebbfgs> steps:     86    -169.9416442        0.1096490726       44.97%  7.33             0.11166E-02        1.6528    
 nebbfgs> steps:     87    -169.9433495        0.7661012173E-01   45.01%  7.33             0.60583E-03        1.6528    
 nebbfgs> steps:     88    -169.9447125        0.8110436970E-01   45.05%  7.35             0.14747E-02        1.6528    
 nebbfgs> steps:     89    -169.9449497        0.7310709541E-01   45.03%  7.36             0.62022E-03        1.6528    
 nebbfgs> Increasing DNEB force constant to      1.702433061    
 nebbfgs> steps:     90    -169.9446476        0.9118941021E-01   44.99%  7.40             0.18015E-02        1.7024    
 nebbfgs> steps:     91    -169.9447039        0.7816701244E-01   44.95%  7.42             0.11981E-02        1.7024    
 nebbfgs> steps:     92    -169.9438679        0.7390933071E-01   44.91%  7.47             0.26996E-02        1.7024    
 nebbfgs> steps:     93    -169.9445361        0.6727731527E-01   44.90%  7.45             0.65849E-03        1.7024    
 nebbfgs> steps:     94    -169.9447238        0.6311337290E-01   44.90%  7.45             0.57816E-03        1.7024    
 nebbfgs> Increasing DNEB force constant to      1.753506053    
 nebbfgs> steps:     95    -169.9444809        0.6057876039E-01   44.92%  7.46             0.12381E-02        1.7535    
 nebbfgs> steps:     96    -169.9436438        0.6722334661E-01   44.98%  7.50             0.21710E-02        1.7535    
 nebbfgs> steps:     97    -169.9439488        0.6388775338E-01   44.99%  7.51             0.43275E-03        1.7535    
 nebbfgs> steps:     98    -169.9437117        0.7967087351E-01   45.05%  7.52             0.12447E-02        1.7535    
 nebbfgs> steps:     99    -169.9440820        0.7109311886E-01   45.01%  7.50             0.94875E-03        1.7535    
 nebbfgs> Increasing DNEB force constant to      1.806111235    
 nebbfgs> steps:    100    -169.9442048        0.4763990309E-01   45.03%  7.51             0.71441E-03        1.8061    
 rwg> NEB coordinates were saved to xyz file "neb.100.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.100"
 nebbfgs> steps:    101    -169.9253616        0.4617607272       45.78%  7.69             0.10602E-01        1.8061    
 nebbfgs> steps:    102    -169.9435745        0.9948769217E-01   45.15%  7.53             0.77005E-02        1.8061    
 nebbfgs> steps:    103    -169.9441592        0.5539621065E-01   45.06%  7.50             0.10726E-02        1.8061    
 nebbfgs> steps:    104    -169.9441789        0.6231215410E-01   45.09%  7.50             0.92487E-03        1.8061    
 nebbfgs> Increasing DNEB force constant to      1.860294572    
 nebbfgs> steps:    105    -169.9447111        0.6454121320E-01   45.20%  7.50             0.32946E-02        1.8603    
 nebbfgs> steps:    106    -169.9464992        0.1908295899       47.92%  7.68             0.15682E-01        1.8603    
 nebbfgs> steps:    107    -169.9460101        0.2589410920       46.20%  7.48             0.66429E-02        1.8603    
 nebbfgs> steps:    108    -169.9509734        0.1004031617       45.96%  7.48             0.18682E-02        1.8603    
 nebbfgs> steps:    109    -169.9526835        0.7164244499E-01   46.25%  7.49             0.13094E-02        1.8603    
 nebbfgs> Increasing DNEB force constant to      1.916103409    
 nebbfgs> steps:    110    -169.9566712        0.1157811448       47.22%  7.54             0.42634E-02        1.9161    
 nebbfgs> steps:    111    -169.9597727        0.1237729678       47.34%  7.51             0.13075E-02        1.9161    
 nebbfgs> steps:    112    -169.9662719        0.1175746805       47.31%  7.37             0.43406E-02        1.9161    
 nebbfgs> steps:    113    -169.9716279        0.1910200061       47.60%  7.36             0.27044E-02        1.9161    
 nebbfgs> steps:    114    -169.9728557        0.9180281219E-01   47.57%  7.36             0.70119E-03        1.9161    
 nebbfgs> Increasing DNEB force constant to      1.973586511    
 nebbfgs> steps:    115    -169.9737284        0.8858398282E-01   47.59%  7.37             0.72497E-03        1.9736    
 nebbfgs> steps:    116    -169.9765323        0.8121480729E-01   47.61%  7.36             0.10077E-02        1.9736    
 nebbfgs> steps:    117    -169.9852835        0.1294381602       47.51%  7.37             0.36055E-02        1.9736    
 nebbfgs> steps:    118    -169.9863288        0.9353956539E-01   47.41%  7.37             0.79259E-03        1.9736    
 nebbfgs> steps:    119    -169.9846540        0.6279628524E-01   47.36%  7.37             0.84716E-03        1.9736    
 nebbfgs> Increasing DNEB force constant to      2.032794106    
 nebbfgs> steps:    120    -169.9791892        0.8479304846E-01   47.24%  7.38             0.23249E-02        2.0328    
 nebbfgs> steps:    121    -169.9830051        0.5874666371E-01   47.18%  7.37             0.12357E-02        2.0328    
 nebbfgs> steps:    122    -169.9868877        0.7277766460E-01   47.09%  7.37             0.13436E-02        2.0328    
 nebbfgs> steps:    123    -169.9877669        0.6894674201E-01   47.01%  7.37             0.48661E-03        2.0328    
 nebbfgs> steps:    124    -169.9902874        0.6903439056E-01   46.72%  7.37             0.18165E-02        2.0328    
 nebbfgs> Increasing DNEB force constant to      2.093777930    
 nebbfgs> steps:    125    -169.9935673        0.8274737749E-01   46.43%  7.36             0.16860E-02        2.0938    
 writeprofile> NEB profile was saved to file "neb.EofS.125"
 nebbfgs> steps:    126    -169.9964159        0.6208958204E-01   46.19%  7.35             0.11955E-02        2.0938    
 nebbfgs> steps:    127    -170.0034186        0.1024954070       45.80%  7.32             0.31763E-02        2.0938    
 nebbfgs> steps:    128    -170.0058149        0.8551732183E-01   45.64%  7.30             0.97068E-03        2.0938    
 nebbfgs> steps:    129    -170.0116084        0.1016709606       45.24%  7.24             0.26240E-02        2.0938    
 nebbfgs> Increasing DNEB force constant to      2.156591268    
 nebbfgs> steps:    130    -170.0130228        0.8612050923E-01   45.04%  7.20             0.13857E-02        2.1566    
 nebbfgs> steps:    131    -170.0108654        0.9460085875E-01   45.03%  7.18             0.15091E-02        2.1566    
 nebbfgs> steps:    132    -170.0101195        0.5973680289E-01   45.12%  7.19             0.68414E-03        2.1566    
 nebbfgs> steps:    133    -170.0055243        0.1129716557       45.49%  7.27             0.23645E-02        2.1566    
 nebbfgs> steps:    134    -170.0083413        0.6284466797E-01   45.22%  7.22             0.15436E-02        2.1566    
 nebbfgs> Increasing DNEB force constant to      2.221289006    
 nebbfgs> steps:    135    -170.0084716        0.8318224852E-01   45.19%  7.21             0.55833E-03        2.2213    
 nebbfgs> steps:    136    -170.0085212        0.5260266701E-01   45.20%  7.21             0.15151E-03        2.2213    
 nebbfgs> steps:    137    -170.0052845        0.1444823164       45.39%  7.25             0.13147E-02        2.2213    
 nebbfgs> steps:    138    -170.0080010        0.5652805570E-01   45.24%  7.22             0.10854E-02        2.2213    
 nebbfgs> steps:    139    -170.0082564        0.5541584276E-01   45.21%  7.22             0.47441E-03        2.2213    
 nebbfgs> Increasing DNEB force constant to      2.287927676    
 nebbfgs> steps:    140    -170.0080393        0.4774366125E-01   45.23%  7.22             0.18752E-03        2.2879    
 nebbfgs> steps:    141    -169.9420432        0.5415984947       47.29%  7.91             0.14919E-01        2.2879    
 nebbfgs> steps:    142    -170.0048711        0.1044752734       45.36%  7.30             0.12294E-01        2.2879    
 nebbfgs> steps:    143    -170.0059349        0.1702704307       45.00%  7.20             0.23216E-02        2.2879    
 nebbfgs> steps:    144    -170.0072997        0.4781761258E-01   45.09%  7.23             0.74374E-03        2.2879    
 nebbfgs> Increasing DNEB force constant to      2.356565506    
 nebbfgs> steps:    145    -170.0008011        0.1703024537       45.53%  7.36             0.30915E-02        2.3566    
 nebbfgs> steps:    146    -170.0056643        0.5671009987E-01   45.22%  7.27             0.19254E-02        2.3566    
 nebbfgs> steps:    147    -170.0057909        0.8017273804E-01   45.19%  7.27             0.38008E-03        2.3566    
 nebbfgs> steps:    148    -170.0058657        0.4537644902E-01   45.19%  7.27             0.13880E-03        2.3566    
 nebbfgs> steps:    149    -170.0037798        0.1183588997       45.32%  7.31             0.98924E-03        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:    150    -170.0054505        0.4886541780E-01   45.22%  7.28             0.72860E-03        2.4273    
 writeprofile> NEB profile was saved to file "neb.EofS.150"
 nebbfgs> steps:    151    -170.0055444        0.5256549176E-01   45.20%  7.28             0.25137E-03        2.4273    
 nebbfgs> steps:    152    -170.0053687        0.4339508758E-01   45.21%  7.28             0.14401E-03        2.4273    
 nebbfgs> steps:    153    -169.8950583        0.8745645853       46.18%  8.10             0.15903E-01        2.4273    
 nebbfgs> steps:    154    -170.0024929        0.1008964024       45.24%  7.35             0.14188E-01        2.4273    
 nebbfgs> Increasing DNEB force constant to      2.500080345    
 nebbfgs> steps:    155    -170.0050015        0.7957906378E-01   45.04%  7.26             0.18363E-02        2.5001    
 nebbfgs> steps:    156    -170.0044453        0.4332999843E-01   45.07%  7.28             0.58928E-03        2.5001    
 nebbfgs> steps:    157    -169.9705477        0.4786119858       45.57%  7.62             0.72191E-02        2.5001    
 nebbfgs> steps:    158    -170.0027873        0.8515647238E-01   45.12%  7.33             0.61867E-02        2.5001    
 nebbfgs> steps:    159    -170.0042364        0.7405744932E-01   44.99%  7.27             0.12608E-02        2.5001    
 nebbfgs> Increasing DNEB force constant to      2.575082756    
 nebbfgs> steps:    160    -170.0036886        0.3808246156E-01   45.03%  7.29             0.58661E-03        2.5751    
 nebbfgs> steps:    161    -169.9918472        0.2512421100       45.31%  7.48             0.40523E-02        2.5751    
 nebbfgs> steps:    162    -170.0022812        0.7280093627E-01   45.08%  7.33             0.30764E-02        2.5751    
 nebbfgs> steps:    163    -170.0030501        0.8143662194E-01   44.98%  7.30             0.80489E-03        2.5751    
 nebbfgs> steps:    164    -170.0028784        0.3780562596E-01   45.00%  7.31             0.34171E-03        2.5751    
 nebbfgs> Increasing DNEB force constant to      2.652335238    
 nebbfgs> steps:    165    -169.9972144        0.1878792399       45.18%  7.41             0.21784E-02        2.6523    
 nebbfgs> steps:    166    -170.0020218        0.6720825202E-01   45.03%  7.33             0.15947E-02        2.6523    
 nebbfgs> steps:    167    -170.0025052        0.7374199186E-01   44.96%  7.31             0.52968E-03        2.6523    
 nebbfgs> steps:    168    -170.0023329        0.3662189911E-01   44.98%  7.32             0.26224E-03        2.6523    
 nebbfgs> steps:    169    -169.9997910        0.1248378304       45.10%  7.38             0.12429E-02        2.6523    
 nebbfgs> Increasing DNEB force constant to      2.731905296    
 nebbfgs> steps:    170    -170.0017668        0.5817135524E-01   45.00%  7.34             0.83971E-03        2.7319    
 nebbfgs> steps:    171    -170.0020433        0.6674225874E-01   44.96%  7.33             0.32274E-03        2.7319    
 nebbfgs> steps:    172    -170.0019721        0.3651803003E-01   44.96%  7.33             0.13629E-03        2.7319    
 nebbfgs> steps:    173    -170.0008490        0.9375769936E-01   45.02%  7.36             0.64479E-03        2.7319    
 nebbfgs> steps:    174    -170.0016544        0.4789978188E-01   44.97%  7.34             0.41126E-03        2.7319    
 nebbfgs> Increasing DNEB force constant to      2.813862454    
 nebbfgs> steps:    175    -170.0017603        0.4859864212E-01   44.94%  7.34             0.19584E-03        2.8139    
 writeprofile> NEB profile was saved to file "neb.EofS.175"
 nebbfgs> steps:    176    -170.0016562        0.3969061845E-01   44.94%  7.34             0.13532E-03        2.8139    
 nebbfgs> steps:    177    -169.9877130        0.2887271463       44.74%  7.57             0.63324E-02        2.8139    
 nebbfgs> steps:    178    -169.9996625        0.1002875446       44.80%  7.39             0.42836E-02        2.8139    
 nebbfgs> steps:    179    -170.0012511        0.9877377705E-01   44.71%  7.31             0.17761E-02        2.8139    
 nebbfgs> Increasing DNEB force constant to      2.898278328    
 nebbfgs> steps:    180    -170.0012737        0.6336869804E-01   44.71%  7.33             0.36827E-03        2.8983    
 nebbfgs> steps:    181    -169.9862005        0.3464860244       44.76%  7.51             0.45571E-02        2.8983    
 nebbfgs> steps:    182    -170.0005318        0.8194099872E-01   44.69%  7.35             0.38157E-02        2.8983    
 nebbfgs> steps:    183    -170.0008577        0.9354976157E-01   44.66%  7.33             0.56710E-03        2.8983    
 nebbfgs> steps:    184    -170.0008831        0.4345704784E-01   44.66%  7.34             0.26061E-03        2.8983    
 nebbfgs> Increasing DNEB force constant to      2.985226678    
 nebbfgs> steps:    185    -169.9930122        0.2693908187       44.68%  7.43             0.25072E-02        2.9852    
 nebbfgs> steps:    186    -170.0001944        0.8667347017E-01   44.65%  7.36             0.18709E-02        2.9852    
 nebbfgs> steps:    187    -170.0005642        0.7774458850E-01   44.59%  7.33             0.52571E-03        2.9852    
 nebbfgs> steps:    188    -170.0004176        0.4161079471E-01   44.60%  7.35             0.31332E-03        2.9852    
 nebbfgs> steps:    189    -169.9986622        0.1321868436       44.63%  7.39             0.11337E-02        2.9852    
 nebbfgs> Increasing DNEB force constant to      3.074783478    
 nebbfgs> steps:    190    -169.9999947        0.7020555172E-01   44.59%  7.36             0.66620E-03        3.0748    
 nebbfgs> steps:    191    -170.0002126        0.5577567387E-01   44.56%  7.35             0.20771E-03        3.0748    
 nebbfgs> steps:    192    -170.0001189        0.4607203468E-01   44.57%  7.36             0.17049E-03        3.0748    
 nebbfgs> steps:    193    -169.9989302        0.1013280156       44.60%  7.41             0.13760E-02        3.0748    
 nebbfgs> steps:    194    -169.9990432        0.8975987951E-01   44.57%  7.40             0.37726E-03        3.0748    
 nebbfgs> Increasing DNEB force constant to      3.167026983    
 nebbfgs> steps:    195    -169.9498502        0.6000061117       43.96%  7.56             0.13654E-01        3.1670    
 nebbfgs> steps:    196    -169.9965760        0.1645504270       44.31%  7.39             0.93426E-02        3.1670    
 nebbfgs> steps:    197    -169.9991875        0.1234375839       44.43%  7.35             0.37666E-02        3.1670    
 nebbfgs> steps:    198    -169.9994203        0.6503850056E-01   44.35%  7.36             0.15903E-02        3.1670    
 nebbfgs> steps:    199    -169.9911816        0.2563993379       44.16%  7.42             0.56191E-02        3.1670    
 nebbfgs> Increasing DNEB force constant to      3.262037792    
 nebbfgs> steps:    200    -169.9984632        0.1173827850       44.28%  7.38             0.33534E-02        3.2620    
 rwg> NEB coordinates were saved to xyz file "neb.200.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.200"
 nebbfgs> steps:    201    -169.9996786        0.7069443177E-01   44.31%  7.36             0.98675E-03        3.2620    
 nebbfgs> steps:    202    -169.9997290        0.7574150541E-01   44.28%  7.37             0.10077E-02        3.2620    
 nebbfgs> steps:    203    -169.9782188        0.2876578387       44.17%  7.60             0.13506E-01        3.2620    
 nebbfgs> steps:    204    -169.9963279        0.2038576595       44.36%  7.48             0.60936E-02        3.2620    
 nebbfgs> Increasing DNEB force constant to      3.359898926    
 nebbfgs> steps:    205    -169.9967079        0.1955587881       44.39%  7.49             0.11488E-02        3.3599    
 nebbfgs> steps:    206    -169.9906444        0.2317201175       44.44%  7.55             0.33961E-02        3.3599    
 nebbfgs> steps:    207    -169.9581005        0.3736855977       44.73%  7.75             0.73758E-02        3.3599    
 nebbfgs> steps:    208    -169.9852671        0.1651312887       44.84%  7.64             0.35177E-02        3.3599    
 nebbfgs> steps:    209    -169.9874878        0.1638423163       45.00%  7.65             0.79114E-03        3.3599    
 nebbfgs> Increasing DNEB force constant to      3.460695894    
 nebbfgs> steps:    210    -169.9882364        0.1489215354       45.22%  7.69             0.13042E-02        3.4607    
 nebbfgs> steps:    211    -169.9681721        0.2496601162       46.70%  8.09             0.11121E-01        3.4607    
 nebbfgs> steps:    212    -169.9102663        0.4573196557       48.87%  8.61             0.11133E-01        3.4607    
 nebbfgs> steps:    213    -169.8040206        0.8628611256       51.68%  9.22             0.11127E-01        3.4607    
 nebbfgs> steps:    214    -169.6397975         1.413101099       54.28%  9.91             0.11134E-01        3.4607    
 nebbfgs> Increasing DNEB force constant to      3.564516770    
 nebbfgs> steps:    215    -169.3936031         2.181755792       56.60%  10.6             0.11135E-01        3.5645    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> steps:    216    -169.0170199         3.527263457       58.78%  11.4             0.11137E-01        3.5645    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> steps:    217    -168.3891673         6.540661516       60.60%  12.3             0.11136E-01        3.5645    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4209.729182     to     -4181.360992     by      28.36819053     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4209.729182         0.000000000        -4181.360992         0.000000000    
 nebbfgs> steps:    218    -168.3037077         7.002887746       60.77%  12.3             0.11135E-02        3.5645    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4207.592692     to     -4176.955692     by      30.63700016     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4207.592692         0.000000000        -4176.955692         0.000000000    
 nebbfgs> steps:    219    -168.2123625         7.511882048       60.93%  12.4             0.11135E-02        3.5645    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4205.309063     to     -4172.488616     by      32.82044732     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4205.309063         0.000000000        -4172.488616         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.671452273    
 nebbfgs> steps:    220    -168.1148719         8.064977232       61.09%  12.5             0.11135E-02        3.6715    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4202.871798     to     -4167.801287     by      35.07051168     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4202.871798         0.000000000        -4167.801287         0.000000000    
 nebbfgs> steps:    221    -168.0109532         8.663876018       61.27%  12.6             0.11135E-02        3.6715    
 nebbfgs> Energy rose from     -4200.273831     to     -4162.775003     by      37.49882757     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4200.273831         0.000000000        -4162.775003         0.000000000    
 nebbfgs> steps:    222    -167.9001642         9.311909295       61.45%  12.7             0.11135E-02        3.6715    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4197.504106     to     -4157.426692     by      40.07741415     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4197.504106         0.000000000        -4157.426692         0.000000000    
 nebbfgs> steps:    223    -167.7819528         10.01154873       61.63%  12.8             0.11135E-02        3.6715    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4194.548821     to     -4151.752034     by      42.79678666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4194.548821         0.000000000        -4151.752034         0.000000000    
 nebbfgs> steps:    224    -167.6558555         10.76534990       61.80%  12.8             0.11135E-02        3.6715    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -4191.396388     to     -4145.741078     by      45.65530998     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4191.396388         0.000000000        -4145.741078         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.781595842    
 nebbfgs> steps:    225    -167.5214065         11.57585135       61.97%  12.9             0.11135E-02        3.7816    
 writeprofile> NEB profile was saved to file "neb.EofS.225"
 nebbfgs> Energy rose from     -4188.035162     to     -4139.329494     by      48.70566842     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4188.035162         0.000000000        -4139.329494         0.000000000    
 nebbfgs> steps:    226    -167.3780280         12.44675117       62.15%  13.0             0.11135E-02        3.7816    
 nebbfgs> Energy rose from     -4184.450699     to     -4132.659526     by      51.79117315     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4184.450699         0.000000000        -4132.659526         0.000000000    
 nebbfgs> steps:    227    -167.2254696         13.37843170       62.32%  13.1             0.11134E-02        3.7816    
 nebbfgs> Energy rose from     -4180.636741     to     -4125.507771     by      55.12896915     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4180.636741         0.000000000        -4125.507771         0.000000000    
 nebbfgs> steps:    228    -167.0629779         14.37531654       62.48%  13.2             0.11134E-02        3.7816    
 nebbfgs> Energy rose from     -4176.574448     to     -4118.421888     by      58.15255950     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4176.574448         0.000000000        -4118.421888         0.000000000    
 nebbfgs> steps:    229    -166.8910371         15.43251327       62.65%  13.3             0.11134E-02        3.7816    
 nebbfgs> Energy rose from     -4172.275928     to     -4110.952045     by      61.32388298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4172.275928         0.000000000        -4110.952045         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.895043717    
 nebbfgs> steps:    230    -166.7091708         16.55254908       62.81%  13.4             0.11134E-02        3.8950    
 nebbfgs> Energy rose from     -4167.729270     to     -4103.015988     by      64.71328206     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4167.729270         0.000000000        -4103.015988         0.000000000    
 nebbfgs> steps:    231    -166.5167325         17.73929681       62.97%  13.4             0.11134E-02        3.8950    
 nebbfgs> Energy rose from     -4162.918312     to     -4094.942991     by      67.97532148     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4162.918312         0.000000000        -4094.942991         0.000000000    
 nebbfgs> steps:    232    -166.3138464         18.99012009       63.13%  13.5             0.11133E-02        3.8950    
 nebbfgs> Energy rose from     -4157.846159     to     -4086.284530     by      71.56162906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4157.846159         0.000000000        -4086.284530         0.000000000    
 nebbfgs> steps:    233    -166.0995850         20.31034686       63.28%  13.6             0.11133E-02        3.8950    
 nebbfgs> Energy rose from     -4152.489624     to     -4077.268280     by      75.22134435     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4152.489624         0.000000000        -4077.268280         0.000000000    
 nebbfgs> steps:    234    -165.8735936         21.70095307       63.43%  13.7             0.11132E-02        3.8950    
 nebbfgs> Energy rose from     -4146.839841     to     -4067.922270     by      78.91757061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4146.839841         0.000000000        -4067.922270         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.011895028    
 nebbfgs> steps:    235    -165.6356067         23.16224107       63.58%  13.8             0.11132E-02        4.0119    
 nebbfgs> Energy rose from     -4140.890166     to     -4058.220362     by      82.66980481     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4140.890166         0.000000000        -4058.220362         0.000000000    
 nebbfgs> steps:    236    -165.3853301         24.69496488       63.72%  13.9             0.11132E-02        4.0119    
 nebbfgs> Energy rose from     -4134.633253     to     -4048.790726     by      85.84252663     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4134.633253         0.000000000        -4048.790726         0.000000000    
 nebbfgs> steps:    237    -165.1239626         26.28764010       63.87%  14.0             0.11131E-02        4.0119    
 nebbfgs> Energy rose from     -4128.099064     to     -4038.726507     by      89.37255768     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4128.099064         0.000000000        -4038.726507         0.000000000    
 nebbfgs> steps:    238    -164.8505388         27.94600012       64.01%  14.0             0.11130E-02        4.0119    
 nebbfgs> Energy rose from     -4121.263469     to     -4028.426406     by      92.83706296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4121.263469         0.000000000        -4028.426406         0.000000000    
 nebbfgs> steps:    239    -164.5650824         29.66787297       64.15%  14.1             0.11130E-02        4.0119    
 nebbfgs> Energy rose from     -4114.127059     to     -4017.942558     by      96.18450122     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4114.127059         0.000000000        -4017.942558         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.132251879    
 nebbfgs> steps:    240    -164.2677603         31.45000168       64.28%  14.2             0.11129E-02        4.1323    
 nebbfgs> Energy rose from     -4106.694009     to     -4007.336879     by      99.35712961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4106.694009         0.000000000        -4007.336879         0.000000000    
 nebbfgs> steps:    241    -163.9589139         33.28798604       64.42%  14.3             0.11129E-02        4.1323    
 nebbfgs> Energy rose from     -4098.972848     to     -3997.404393     by      101.5684548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4098.972848         0.000000000        -3997.404393         0.000000000    
 nebbfgs> steps:    242    -163.6408893         35.16144596       64.55%  14.4             0.11128E-02        4.1323    
 nebbfgs> Energy rose from     -4091.022231     to     -3987.186599     by      103.8356320     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4091.022231         0.000000000        -3987.186599         0.000000000    
 nebbfgs> steps:    243    -163.3135547         37.07004690       64.68%  14.5             0.11127E-02        4.1323    
 nebbfgs> Energy rose from     -4082.838866     to     -3977.191403     by      105.6474636     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4082.838866         0.000000000        -3977.191403         0.000000000    
 nebbfgs> steps:    244    -162.9781095         39.00308903       64.80%  14.6             0.11126E-02        4.1323    
 nebbfgs> Energy rose from     -4074.452737     to     -3967.560399     by      106.8923383     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4074.452737         0.000000000        -3967.560399         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:    245    -162.6361167         40.94742856       64.93%  14.7             0.11125E-02        4.2562    
 nebbfgs> Energy rose from     -4065.902917     to     -3958.480527     by      107.4223903     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4065.902917         0.000000000        -3958.480527         0.000000000    
 nebbfgs> steps:    246    -162.2896416         42.88660851       65.05%  14.8             0.11123E-02        4.2562    
 nebbfgs> Energy rose from     -4057.241040     to     -3951.072264     by      106.1687761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4057.241040         0.000000000        -3951.072264         0.000000000    
 nebbfgs> steps:    247    -161.9438368         44.78082784       65.17%  14.8             0.11121E-02        4.2562    
 nebbfgs> Energy rose from     -4048.595919     to     -3944.432984     by      104.1629346     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4048.595919         0.000000000        -3944.432984         0.000000000    
 nebbfgs> steps:    248    -161.6011473         46.61324838       65.29%  14.9             0.11119E-02        4.2562    
 nebbfgs> Energy rose from     -4040.028683     to     -3939.432001     by      100.5966816     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4040.028683         0.000000000        -3939.432001         0.000000000    
 nebbfgs> steps:    249    -161.2665373         48.34872351       65.41%  15.0             0.11116E-02        4.2562    
 nebbfgs> Energy rose from     -4031.663432     to     -3936.635509     by      95.02792308     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4031.663432         0.000000000        -3936.635509         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:    250    -160.9466297         49.94276184       65.52%  15.1             0.11112E-02        4.3839    
 writeprofile> NEB profile was saved to file "neb.EofS.250"
 nebbfgs> Energy rose from     -4023.665743     to     -3936.947723     by      86.71801979     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4023.665743         0.000000000        -3936.947723         0.000000000    
 nebbfgs> steps:    251    -160.6509448         51.33001040       65.63%  15.2             0.11107E-02        4.3839    
 nebbfgs> Energy rose from     -4016.273619     to     -3943.333085     by      72.94053383     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4016.273619         0.000000000        -3943.333085         0.000000000    
 nebbfgs> steps:    252    -160.3991341         52.37489474       65.74%  15.3             0.11097E-02        4.3839    
 nebbfgs> Energy rose from     -4009.978352     to     -3957.633008     by      52.34534344     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -4009.978352         0.000000000        -3957.633008         0.000000000    
 nebbfgs> steps:    253    -160.2174188         52.91121261       65.85%  15.4             0.11080E-02        4.3839    
 nebbfgs> steps:    254    -159.5590166         50.34291244       66.83%  16.3             0.11034E-01        4.3839    
 nebbfgs> Increasing DNEB force constant to      4.515423199    
 nebbfgs> steps:    255    -162.5569319         26.46131121       67.64%  17.1             0.10569E-01        4.5154    
 nebbfgs> steps:    256    -165.8627117         11.91006721       67.22%  16.5             0.74872E-02        4.5154    
 nebbfgs> steps:    257    -167.3319582         6.157215516       66.52%  15.7             0.96743E-02        4.5154    
 nebbfgs> steps:    258    -168.2990234         3.363658205       65.55%  14.8             0.10957E-01        4.5154    
 nebbfgs> steps:    259    -168.9626756         1.671412935       64.43%  14.0             0.10988E-01        4.5154    
 nebbfgs> Increasing DNEB force constant to      4.650885895    
 nebbfgs> steps:    260    -169.3373102         1.044113383       63.12%  13.1             0.11013E-01        4.6509    
 nebbfgs> steps:    261    -169.5854868        0.6672085146       61.66%  12.3             0.10891E-01        4.6509    
 nebbfgs> steps:    262    -169.7572278        0.5727337928       60.13%  11.5             0.10757E-01        4.6509    
 nebbfgs> steps:    263    -169.8881784        0.6348301790       58.99%  10.9             0.10532E-01        4.6509    
 nebbfgs> steps:    264    -169.9771822        0.6341036657       58.17%  10.4             0.10444E-01        4.6509    
 nebbfgs> Increasing DNEB force constant to      4.790412472    
 nebbfgs> steps:    265    -170.0649872        0.5892093534       58.52%  10.4             0.51692E-02        4.7904    
 nebbfgs> steps:    266    -170.1611805        0.6254315561       59.37%  10.4             0.86468E-02        4.7904    
 nebbfgs> steps:    267    -170.2260522        0.4463706081       59.67%  10.4             0.42859E-02        4.7904    
 nebbfgs> steps:    268    -170.3007457        0.4661153094       60.07%  10.4             0.74046E-02        4.7904    
 nebbfgs> steps:    269    -170.3456357        0.5954137326       59.99%  10.3             0.64519E-02        4.7904    
 nebbfgs> Increasing DNEB force constant to      4.934124846    
 nebbfgs> steps:    270    -170.3888391        0.4330477460       59.62%  10.3             0.38037E-02        4.9341    
 nebbfgs> steps:    271    -170.4450916        0.4570618420       59.18%  10.2             0.81917E-02        4.9341    
 nebbfgs> steps:    272    -170.4742454        0.4670356596       58.55%  10.1             0.59147E-02        4.9341    
 nebbfgs> steps:    273    -170.4992303        0.4405535792       57.49%  9.98             0.66517E-02        4.9341    
 nebbfgs> steps:    274    -170.5099870        0.4492894993       56.52%  9.83             0.57689E-02        4.9341    
 nebbfgs> Increasing DNEB force constant to      5.082148592    
 nebbfgs> steps:    275    -170.5232806        0.3230435943       55.90%  9.73             0.33100E-02        5.0821    
 writeprofile> NEB profile was saved to file "neb.EofS.275"
 nebbfgs> steps:    276    -170.5354988        0.2658811277       55.51%  9.67             0.27889E-02        5.0821    
 nebbfgs> steps:    277    -170.5391515        0.2841277825       54.75%  9.54             0.49844E-02        5.0821    
 nebbfgs> steps:    278    -170.5417817        0.2606843637       54.19%  9.46             0.33974E-02        5.0821    
 nebbfgs> steps:    279    -170.5462681        0.2121965420       53.92%  9.42             0.16655E-02        5.0821    
 nebbfgs> Increasing DNEB force constant to      5.234613049    
 nebbfgs> steps:    280    -170.5471465        0.2338848694       53.38%  9.34             0.34543E-02        5.2346    
 nebbfgs> steps:    281    -170.5472131        0.2040217100       52.99%  9.29             0.25281E-02        5.2346    
 nebbfgs> steps:    282    -170.5493961        0.1823313194       52.81%  9.25             0.16082E-02        5.2346    
 nebbfgs> steps:    283    -170.5486684        0.1820808153       52.52%  9.20             0.23485E-02        5.2346    
 nebbfgs> steps:    284    -170.5479534        0.1819511136       52.37%  9.17             0.16832E-02        5.2346    
 nebbfgs> Increasing DNEB force constant to      5.391651441    
 nebbfgs> steps:    285    -170.5475986        0.1573557726       52.29%  9.15             0.13115E-02        5.3917    
 nebbfgs> steps:    286    -170.5423065        0.2167200632       52.23%  9.12             0.29095E-02        5.3917    
 nebbfgs> steps:    287    -170.5413694        0.1611771071       52.12%  9.09             0.13373E-02        5.3917    
 nebbfgs> steps:    288    -170.5406950        0.1604893758       52.09%  9.07             0.10576E-02        5.3917    
 nebbfgs> steps:    289    -170.5353253        0.1659454136       52.06%  9.03             0.22542E-02        5.3917    
 nebbfgs> Increasing DNEB force constant to      5.553400984    
 nebbfgs> steps:    290    -170.5260797        0.2242758480       52.20%  8.97             0.32476E-02        5.5534    
 nebbfgs> steps:    291    -170.5208371        0.1840904699       52.32%  8.93             0.23387E-02        5.5534    
 nebbfgs> steps:    292    -170.5084665        0.2450194478       52.78%  8.87             0.47830E-02        5.5534    
 nebbfgs> steps:    293    -170.5099965        0.1756287298       52.70%  8.85             0.60401E-03        5.5534    
 nebbfgs> steps:    294    -170.5059385        0.2211525366       52.57%  8.80             0.16480E-02        5.5534    
 nebbfgs> Increasing DNEB force constant to      5.720003014    
 nebbfgs> steps:    295    -170.5010645        0.1950585668       52.66%  8.76             0.19890E-02        5.7200    
 nebbfgs> steps:    296    -170.4867108        0.2165449958       52.72%  8.66             0.47011E-02        5.7200    
 nebbfgs> steps:    297    -170.4830412        0.1666176618       52.51%  8.61             0.12887E-02        5.7200    
 nebbfgs> steps:    298    -170.4769074        0.2067569605       51.99%  8.57             0.20021E-02        5.7200    
 nebbfgs> steps:    299    -170.4659871        0.1849536140       51.59%  8.50             0.23055E-02        5.7200    
 nebbfgs> Increasing DNEB force constant to      5.891603104    
 nebbfgs> steps:    300    -170.4369489        0.2945924348       50.46%  8.38             0.43768E-02        5.8916    
 rwg> NEB coordinates were saved to xyz file "neb.300.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.300"
 nebbfgs> steps:    301    -170.4424867        0.1710285156       50.46%  8.38             0.74106E-03        5.8916    
 nebbfgs> steps:    302    -170.4399811        0.2059052547       50.20%  8.37             0.13923E-02        5.8916    
 nebbfgs> steps:    303    -170.4334366        0.1672099831       49.82%  8.34             0.11425E-02        5.8916    
 nebbfgs> steps:    304    -170.4204215        0.1681202217       49.07%  8.30             0.22743E-02        5.8916    
 nebbfgs> Increasing DNEB force constant to      6.068351197    
 nebbfgs> steps:    305    -170.4113404        0.1532052243       48.52%  8.28             0.15924E-02        6.0684    
 nebbfgs> steps:    306    -170.4022262        0.1473770119       47.97%  8.27             0.16307E-02        6.0684    
 nebbfgs> steps:    307    -170.3909270        0.1423090483       47.32%  8.25             0.18486E-02        6.0684    
 nebbfgs> steps:    308    -170.3850527        0.1658879094       47.05%  8.25             0.13256E-02        6.0684    
 nebbfgs> steps:    309    -170.3856887        0.1420988180       47.11%  8.25             0.11536E-02        6.0684    
 nebbfgs> Increasing DNEB force constant to      6.250401733    
 nebbfgs> steps:    310    -170.3805444        0.1691278079       46.90%  8.26             0.14198E-02        6.2504    
 nebbfgs> steps:    311    -170.3781785        0.1289456914       46.70%  8.25             0.55522E-03        6.2504    
 nebbfgs> steps:    312    -170.3486345        0.2790581599       46.14%  8.26             0.43131E-02        6.2504    
 nebbfgs> steps:    313    -170.3582295        0.1606412094       46.12%  8.24             0.15251E-02        6.2504    
 nebbfgs> steps:    314    -170.3568605        0.1634380787       46.03%  8.23             0.79025E-03        6.2504    
 nebbfgs> Increasing DNEB force constant to      6.437913785    
 nebbfgs> steps:    315    -170.3516556        0.1348494074       45.93%  8.23             0.92936E-03        6.4379    
 nebbfgs> steps:    316    -170.2670536        0.4419313108       45.77%  8.34             0.13915E-01        6.4379    
 nebbfgs> steps:    317    -170.3151283        0.2074743551       45.50%  8.24             0.74609E-02        6.4379    
 nebbfgs> steps:    318    -170.3206647        0.2108793181       45.53%  8.22             0.15374E-02        6.4379    
 nebbfgs> steps:    319    -170.3201302        0.1277925218       45.54%  8.22             0.50379E-03        6.4379    
 nebbfgs> Increasing DNEB force constant to      6.631051199    
 nebbfgs> steps:    320    -170.3006865        0.3011735940       45.73%  8.27             0.35172E-02        6.6311    
 nebbfgs> steps:    321    -170.3151578        0.1550441337       45.66%  8.24             0.23402E-02        6.6311    
 nebbfgs> steps:    322    -170.3179715        0.1396674247       45.71%  8.24             0.83519E-03        6.6311    
 nebbfgs> steps:    323    -170.3161949        0.1507251286       45.82%  8.25             0.93789E-03        6.6311    
 nebbfgs> steps:    324    -170.3021123        0.2054133197       46.37%  8.33             0.50322E-02        6.6311    
 nebbfgs> Increasing DNEB force constant to      6.829982735    
 nebbfgs> steps:    325    -170.2885693        0.2382557755       46.96%  8.44             0.59542E-02        6.8300    
 writeprofile> NEB profile was saved to file "neb.EofS.325"
 nebbfgs> steps:    326    -170.2901746        0.1896887382       46.94%  8.43             0.73033E-03        6.8300    
 nebbfgs> steps:    327    -170.2955668        0.2019640985       46.75%  8.38             0.17887E-02        6.8300    
 nebbfgs> steps:    328    -170.2905223        0.1926805187       46.98%  8.43             0.29502E-02        6.8300    
 nebbfgs> steps:    329    -170.2600020        0.3238672069       47.58%  8.63             0.10148E-01        6.8300    
 nebbfgs> Increasing DNEB force constant to      7.034882217    
 nebbfgs> steps:    330    -170.2842290        0.3251841945       46.82%  8.39             0.77325E-02        7.0349    
 nebbfgs> steps:    331    -170.2947197        0.3591211029       46.09%  8.26             0.69998E-02        7.0349    
 nebbfgs> steps:    332    -170.2999233        0.1565661412       46.11%  8.26             0.11929E-02        7.0349    
 nebbfgs> steps:    333    -170.2742009        0.4726501431       46.78%  8.41             0.70783E-02        7.0349    
 nebbfgs> steps:    334    -170.2965925        0.1754825289       46.32%  8.30             0.47487E-02        7.0349    
 nebbfgs> Increasing DNEB force constant to      7.245928683    
 nebbfgs> steps:    335    -170.2966217        0.2231171336       46.28%  8.31             0.71388E-03        7.2459    
 nebbfgs> steps:    336    -170.2968751        0.1247644630       46.32%  8.32             0.60410E-03        7.2459    
 nebbfgs> steps:    337    -170.2839693        0.3533300267       46.64%  8.40             0.37835E-02        7.2459    
 nebbfgs> steps:    338    -170.2951235        0.1549584804       46.38%  8.35             0.26004E-02        7.2459    
 nebbfgs> steps:    339    -170.2960887        0.1719780598       46.24%  8.34             0.73379E-03        7.2459    
 nebbfgs> Increasing DNEB force constant to      7.463306544    
 nebbfgs> steps:    340    -170.2956202        0.1172974092       46.27%  8.35             0.51983E-03        7.4633    
 nebbfgs> steps:    341    -170.2865289        0.2827173709       46.44%  8.43             0.34304E-02        7.4633    
 nebbfgs> steps:    342    -170.2934001        0.1610651020       46.19%  8.38             0.20496E-02        7.4633    
 nebbfgs> steps:    343    -170.2946295        0.2039185064       45.82%  8.36             0.13938E-02        7.4633    
 nebbfgs> steps:    344    -170.2944421        0.1213899144       45.88%  8.37             0.61648E-03        7.4633    
 nebbfgs> Increasing DNEB force constant to      7.687205740    
 nebbfgs> steps:    345    -170.2893589        0.2362059603       46.03%  8.42             0.20589E-02        7.6872    
 nebbfgs> steps:    346    -170.2928420        0.1321280572       45.79%  8.39             0.12363E-02        7.6872    
 nebbfgs> steps:    347    -170.2935008        0.1479148313       45.56%  8.38             0.69045E-03        7.6872    
 nebbfgs> steps:    348    -170.2933432        0.1180747443       45.47%  8.38             0.34265E-03        7.6872    
 nebbfgs> steps:    349    -170.2856667        0.2798059241       44.63%  8.45             0.41793E-02        7.6872    
 nebbfgs> Increasing DNEB force constant to      7.917821912    
 nebbfgs> steps:    350    -170.2910405        0.1875842390       44.31%  8.41             0.16202E-02        7.9178    
 writeprofile> NEB profile was saved to file "neb.EofS.350"
 nebbfgs> steps:    351    -170.2934349        0.2985254583       43.42%  8.35             0.41034E-02        7.9178    
 nebbfgs> steps:    352    -170.2940649        0.1971374878       43.45%  8.36             0.11252E-02        7.9178    
 nebbfgs> steps:    353    -170.2913512        0.1894342080       43.52%  8.37             0.12638E-02        7.9178    
 nebbfgs> steps:    354    -170.2925195        0.1244714376       43.42%  8.36             0.68768E-03        7.9178    
 nebbfgs> Increasing DNEB force constant to      8.155356569    
 nebbfgs> steps:    355    -170.2919931        0.1278942962       43.44%  8.36             0.37904E-03        8.1554    
 nebbfgs> steps:    356    -170.2892890        0.1426586399       43.55%  8.38             0.10597E-02        8.1554    
 nebbfgs> steps:    357    -170.2826731        0.2307439631       43.69%  8.41             0.18767E-02        8.1554    
 nebbfgs> steps:    358    -170.2855521        0.1540584872       43.57%  8.39             0.90190E-03        8.1554    
 nebbfgs> steps:    359    -170.2862595        0.1892678545       43.38%  8.37             0.14676E-02        8.1554    
 nebbfgs> Increasing DNEB force constant to      8.400017267    
 nebbfgs> steps:    360    -170.2855692        0.1506219677       43.28%  8.36             0.85470E-03        8.4000    
 nebbfgs> steps:    361    -170.2787912        0.2289132083       43.17%  8.36             0.19114E-02        8.4000    
 nebbfgs> steps:    362    -170.2795995        0.1606984319       43.10%  8.35             0.35335E-03        8.4000    
 nebbfgs> steps:    363    -170.2780512        0.1757093428       42.99%  8.34             0.73402E-03        8.4000    
 nebbfgs> steps:    364    -170.2763026        0.1187459562       42.94%  8.34             0.57058E-03        8.4000    
 nebbfgs> Increasing DNEB force constant to      8.652017785    
 nebbfgs> steps:    365    -170.2736199        0.1486118045       42.91%  8.34             0.69793E-03        8.6520    
 nebbfgs> steps:    366    -170.2712973        0.1471306367       42.82%  8.34             0.58791E-03        8.6520    
 nebbfgs> steps:    367    -170.2533624        0.1908535321       42.25%  8.34             0.39651E-02        8.6520    
 nebbfgs> steps:    368    -170.2567246        0.1601930084       42.34%  8.34             0.95605E-03        8.6520    
 nebbfgs> steps:    369    -170.2650463        0.1880665810       42.65%  8.33             0.24688E-02        8.6520    
 nebbfgs> Increasing DNEB force constant to      8.911578318    
 nebbfgs> steps:    370    -170.2641417        0.1600456372       42.62%  8.32             0.53306E-03        8.9116    
 nebbfgs> steps:    371    -170.2536292        0.1848697894       42.30%  8.31             0.20074E-02        8.9116    
 nebbfgs> steps:    372    -170.2506394        0.1879160927       42.24%  8.29             0.15582E-02        8.9116    
 nebbfgs> steps:    373    -170.2421139        0.2026072835       41.97%  8.26             0.18153E-02        8.9116    
 nebbfgs> steps:    374    -170.2444126        0.1262671541       41.97%  8.26             0.82397E-03        8.9116    
 nebbfgs> Increasing DNEB force constant to      9.178925668    
 nebbfgs> steps:    375    -170.2420176        0.1774368445       41.85%  8.27             0.15739E-02        9.1789    
 writeprofile> NEB profile was saved to file "neb.EofS.375"
 nebbfgs> steps:    376    -170.2387898        0.1459948005       41.69%  8.28             0.11410E-02        9.1789    
 nebbfgs> steps:    377    -170.2293341        0.1830630147       41.35%  8.28             0.17978E-02        9.1789    
 nebbfgs> steps:    378    -170.2280350        0.1555731126       41.31%  8.27             0.58102E-03        9.1789    
 nebbfgs> steps:    379    -170.2162278        0.1654959215       40.90%  8.26             0.19652E-02        9.1789    
 nebbfgs> Increasing DNEB force constant to      9.454293438    
 nebbfgs> steps:    380    -170.1947810        0.2122424381       40.09%  8.25             0.34218E-02        9.4543    
 nebbfgs> steps:    381    -170.1684286        0.2386980624       38.93%  8.24             0.42367E-02        9.4543    
 nebbfgs> steps:    382    -170.1511063        0.2025701697       38.14%  8.22             0.29191E-02        9.4543    
 nebbfgs> steps:    383    -170.1182879        0.2247346288       36.72%  8.21             0.56268E-02        9.4543    
 nebbfgs> steps:    384    -170.1074517        0.2181951161       36.30%  8.18             0.19602E-02        9.4543    
 nebbfgs> Increasing DNEB force constant to      9.737922241    
 nebbfgs> steps:    385    -170.1128808        0.2041230401       36.85%  8.11             0.25247E-02        9.7379    
 nebbfgs> steps:    386    -170.0888271        0.2168457781       35.99%  8.07             0.39218E-02        9.7379    
 nebbfgs> steps:    387    -170.0820131        0.1840033182       35.83%  8.05             0.14067E-02        9.7379    
 nebbfgs> steps:    388    -170.0759444        0.1824832052       35.59%  8.06             0.13526E-02        9.7379    
 nebbfgs> steps:    389    -170.0633012        0.1934520956       35.30%  8.06             0.25796E-02        9.7379    
 nebbfgs> Increasing DNEB force constant to      10.03005991    
 nebbfgs> steps:    390    -170.0477014        0.2400571025       34.91%  8.07             0.27920E-02        10.030    
 nebbfgs> steps:    391    -170.0501319        0.1903398554       34.95%  8.06             0.54006E-03        10.030    
 nebbfgs> steps:    392    -170.0400307        0.3040443447       34.78%  8.04             0.23953E-02        10.030    
 nebbfgs> steps:    393    -170.0354911        0.2146071526       34.52%  8.03             0.12519E-02        10.030    
 nebbfgs> steps:    394    -170.0171186        0.2701746342       33.91%  8.01             0.29617E-02        10.030    
 nebbfgs> Increasing DNEB force constant to      10.33096171    
 nebbfgs> steps:    395    -170.0104649        0.2242446167       33.61%  7.99             0.15722E-02        10.331    
 nebbfgs> steps:    396    -169.9931014        0.2300166796       32.92%  7.96             0.33046E-02        10.331    
 nebbfgs> steps:    397    -169.9871260        0.1550939414       32.64%  7.95             0.12470E-02        10.331    
 nebbfgs> steps:    398    -169.9819104        0.1936518808       32.48%  7.94             0.11222E-02        10.331    
 nebbfgs> steps:    399    -169.9769234        0.1717114414       32.30%  7.93             0.95753E-03        10.331    
 nebbfgs> Increasing DNEB force constant to      10.64089056    
 nebbfgs> steps:    400    -169.9575435        0.2136335176       31.68%  7.90             0.34166E-02        10.641    
 rwg> NEB coordinates were saved to xyz file "neb.400.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.400"
 nebbfgs> steps:    401    -169.9506306        0.1745634674       31.41%  7.89             0.12923E-02        10.641    
 nebbfgs> steps:    402    -169.9475112        0.1849186197       31.29%  7.88             0.75727E-03        10.641    
 nebbfgs> steps:    403    -169.9398019        0.1723661783       30.99%  7.86             0.13381E-02        10.641    
 nebbfgs> steps:    404    -169.9223164        0.1765828931       30.27%  7.85             0.31364E-02        10.641    
 nebbfgs> Increasing DNEB force constant to      10.96011727    
 nebbfgs> steps:    405    -169.9096704        0.2049613966       29.68%  7.84             0.23561E-02        10.960    
 nebbfgs> steps:    406    -169.9054200        0.1887657900       29.42%  7.83             0.10215E-02        10.960    
 nebbfgs> steps:    407    -169.8862827        0.2246242567       28.82%  7.81             0.43814E-02        10.960    
 nebbfgs> steps:    408    -169.8736859        0.2311614782       28.63%  7.80             0.28116E-02        10.960    
 nebbfgs> steps:    409    -169.8700425        0.1988461101       28.58%  7.77             0.12728E-02        10.960    
 nebbfgs> Increasing DNEB force constant to      11.28892079    
 nebbfgs> steps:    410    -169.8490280        0.2668514310       28.41%  7.71             0.53546E-02        11.289    
 nebbfgs> steps:    411    -169.8464227        0.2306920355       28.40%  7.67             0.13672E-02        11.289    
 nebbfgs> steps:    412    -169.8489072        0.2075026584       28.47%  7.65             0.81675E-03        11.289    
 nebbfgs> steps:    413    -169.8455551        0.2090780158       28.66%  7.58             0.25660E-02        11.289    
 nebbfgs> steps:    414    -169.8366852        0.2328009699       28.67%  7.54             0.23533E-02        11.289    
 nebbfgs> Increasing DNEB force constant to      11.62758842    
 nebbfgs> steps:    415    -169.8303849        0.2037656683       28.66%  7.51             0.17588E-02        11.628    
 nebbfgs> steps:    416    -169.8110100        0.2372745342       28.95%  7.44             0.50054E-02        11.628    
 nebbfgs> steps:    417    -169.8030337        0.1951616097       29.33%  7.40             0.22509E-02        11.628    
 nebbfgs> steps:    418    -169.7933108        0.2141295016       29.78%  7.36             0.26290E-02        11.628    
 nebbfgs> steps:    419    -169.7843619        0.2079602482       30.08%  7.33             0.23365E-02        11.628    
 nebbfgs> Increasing DNEB force constant to      11.97641607    
 nebbfgs> steps:    420    -169.7667289        0.2426544484       30.30%  7.29             0.44502E-02        11.976    
 nebbfgs> steps:    421    -169.7618841        0.2711765324       30.01%  7.28             0.28865E-02        11.976    
 nebbfgs> steps:    422    -169.7673933        0.2142266547       29.94%  7.28             0.21593E-02        11.976    
 nebbfgs> steps:    423    -169.7726414        0.2262368079       29.47%  7.31             0.33560E-02        11.976    
 nebbfgs> steps:    424    -169.7714208        0.1927261204       29.46%  7.30             0.64509E-03        11.976    
 nebbfgs> Increasing DNEB force constant to      12.33570855    
 nebbfgs> steps:    425    -169.7657975        0.2054624647       29.42%  7.29             0.13099E-02        12.336    
 writeprofile> NEB profile was saved to file "neb.EofS.425"
 nebbfgs> steps:    426    -169.7596197        0.1919387238       29.28%  7.29             0.12329E-02        12.336    
 nebbfgs> steps:    427    -169.7381645        0.2469307142       28.37%  7.30             0.36230E-02        12.336    
 nebbfgs> steps:    428    -169.7345553        0.1967991514       28.13%  7.30             0.82523E-03        12.336    
 nebbfgs> steps:    429    -169.7309924        0.1955008997       27.96%  7.29             0.79475E-03        12.336    
 nebbfgs> Increasing DNEB force constant to      12.70577981    
 nebbfgs> steps:    430    -169.7211750        0.1847874801       27.43%  7.29             0.13497E-02        12.706    
 nebbfgs> steps:    431    -169.7024402        0.1947351914       26.64%  7.29             0.24188E-02        12.706    
 nebbfgs> steps:    432    -169.6959820        0.2053167996       26.44%  7.29             0.92063E-03        12.706    
 nebbfgs> steps:    433    -169.6980004        0.1505045528       26.57%  7.29             0.50538E-03        12.706    
 nebbfgs> steps:    434    -169.6925502        0.1938754166       26.48%  7.29             0.10178E-02        12.706    
 nebbfgs> Increasing DNEB force constant to      13.08695320    
 nebbfgs> steps:    435    -169.6912101        0.1323070185       26.40%  7.29             0.25273E-03        13.087    
 nebbfgs> steps:    436    -169.6839377        0.1748736876       26.14%  7.29             0.77103E-03        13.087    
 nebbfgs> steps:    437    -169.6792075        0.1647055644       25.94%  7.30             0.47191E-03        13.087    
 nebbfgs> steps:    438    -169.6526790        0.1991826820       24.87%  7.33             0.24841E-02        13.087    
 nebbfgs> steps:    439    -169.6569664        0.1416660395       25.11%  7.32             0.60043E-03        13.087    
 nebbfgs> Increasing DNEB force constant to      13.47956180    
 nebbfgs> steps:    440    -169.6556214        0.1075359025       25.08%  7.32             0.20057E-03        13.480    
 nebbfgs> steps:    441    -169.6372520        0.2232358014       24.53%  7.36             0.16555E-02        13.480    
 nebbfgs> steps:    442    -169.6431799        0.1476939187       24.69%  7.34             0.64016E-03        13.480    
 nebbfgs> steps:    443    -169.6440779        0.1208049378       24.73%  7.34             0.43547E-03        13.480    
 nebbfgs> steps:    444    -169.6391463        0.1068506842       24.56%  7.35             0.41768E-03        13.480    
 nebbfgs> Increasing DNEB force constant to      13.88394865    
 nebbfgs> steps:    445    -169.6034177        0.1796407677       23.41%  7.42             0.29730E-02        13.884    
 nebbfgs> steps:    446    -169.6013600        0.1825819058       23.39%  7.42             0.74969E-03        13.884    
 nebbfgs> steps:    447    -169.6094076        0.1668570896       23.81%  7.40             0.12340E-02        13.884    
 nebbfgs> steps:    448    -169.6069493        0.1380118608       23.79%  7.41             0.32439E-03        13.884    
 nebbfgs> steps:    449    -169.5935953        0.1756646774       23.40%  7.43             0.11358E-02        13.884    
 nebbfgs> Increasing DNEB force constant to      14.30046711    
 nebbfgs> steps:    450    -169.5874858        0.1585301270       23.35%  7.44             0.62513E-03        14.300    
 writeprofile> NEB profile was saved to file "neb.EofS.450"
 nebbfgs> steps:    451    -169.5739721        0.1839337509       23.24%  7.46             0.13141E-02        14.300    
 nebbfgs> steps:    452    -169.5677827        0.1639055201       23.18%  7.47             0.63209E-03        14.300    
 nebbfgs> steps:    453    -169.5439413        0.2058399839       22.86%  7.50             0.20735E-02        14.300    
 nebbfgs> steps:    454    -169.5426372        0.1651804785       22.89%  7.50             0.31336E-03        14.300    
 nebbfgs> Increasing DNEB force constant to      14.72948112    
 nebbfgs> steps:    455    -169.5188246        0.2187793574       22.92%  7.50             0.21879E-02        14.729    
 nebbfgs> steps:    456    -169.5229817        0.2120941096       22.90%  7.49             0.52760E-03        14.729    
 nebbfgs> steps:    457    -169.5268918        0.1815398100       22.89%  7.47             0.48163E-03        14.729    
 nebbfgs> steps:    458    -169.5241107        0.1375892429       22.81%  7.47             0.33966E-03        14.729    
 nebbfgs> steps:    459    -169.5128946        0.1502286555       22.75%  7.47             0.10104E-02        14.729    
 nebbfgs> Increasing DNEB force constant to      15.17136556    
 nebbfgs> steps:    460    -169.4994390        0.1447378335       22.79%  7.46             0.12598E-02        15.171    
 nebbfgs> steps:    461    -169.4895906        0.1771938595       22.80%  7.46             0.95346E-03        15.171    
 nebbfgs> steps:    462    -169.4738535        0.2063119614       22.73%  7.45             0.16065E-02        15.171    
 nebbfgs> steps:    463    -169.4680854        0.2127358437       22.54%  7.44             0.79793E-03        15.171    
 nebbfgs> steps:    464    -169.4489095        0.2758447767       21.53%  7.40             0.30607E-02        15.171    
 nebbfgs> Increasing DNEB force constant to      15.62650652    
 nebbfgs> steps:    465    -169.4450385        0.3454618927       21.14%  7.36             0.18056E-02        15.627    
 nebbfgs> steps:    466    -169.4554326        0.2920844959       21.12%  7.34             0.12589E-02        15.627    
 nebbfgs> steps:    467    -169.4626930        0.2824607322       21.24%  7.30             0.18158E-02        15.627    
 nebbfgs> steps:    468    -169.4610775        0.1838849014       21.04%  7.26             0.73243E-03        15.627    
 nebbfgs> steps:    469    -169.4565407        0.2451487030       21.10%  7.26             0.72297E-03        15.627    
 nebbfgs> Increasing DNEB force constant to      16.09530172    
 nebbfgs> steps:    470    -169.4586074        0.1601155427       21.16%  7.25             0.46066E-03        16.095    
 nebbfgs> steps:    471    -169.4601183        0.2573578096       21.36%  7.27             0.85993E-03        16.095    
 nebbfgs> steps:    472    -169.4579854        0.1389119248       21.29%  7.26             0.46863E-03        16.095    
 nebbfgs> steps:    473    -169.4543174        0.1754398932       21.28%  7.26             0.45022E-03        16.095    
 nebbfgs> steps:    474    -169.4545939        0.1219632199       21.33%  7.26             0.19576E-03        16.095    
 nebbfgs> Increasing DNEB force constant to      16.57816077    
 nebbfgs> steps:    475    -169.4536683        0.1709877776       21.47%  7.28             0.61070E-03        16.578    
 writeprofile> NEB profile was saved to file "neb.EofS.475"
 nebbfgs> steps:    476    -169.4508411        0.1400953612       21.51%  7.28             0.33289E-03        16.578    
 nebbfgs> steps:    477    -169.4395533        0.1951220039       21.62%  7.31             0.11639E-02        16.578    
 nebbfgs> steps:    478    -169.4373984        0.1583119908       21.72%  7.31             0.41103E-03        16.578    
 nebbfgs> steps:    479    -169.4344393        0.1708359532       21.90%  7.33             0.72130E-03        16.578    
 nebbfgs> Increasing DNEB force constant to      17.07550559    
 nebbfgs> steps:    480    -169.4313224        0.1298848958       21.96%  7.34             0.35240E-03        17.076    
 nebbfgs> steps:    481    -169.4222715        0.1820043266       22.14%  7.35             0.10523E-02        17.076    
 nebbfgs> steps:    482    -169.4210241        0.1772533680       22.15%  7.36             0.27191E-03        17.076    
 nebbfgs> steps:    483    -169.4257645        0.2019863608       21.95%  7.33             0.97366E-03        17.076    
 nebbfgs> steps:    484    -169.4313089        0.2166976418       21.67%  7.31             0.12226E-02        17.076    
 nebbfgs> Increasing DNEB force constant to      17.58777076    
 nebbfgs> steps:    485    -169.4316478        0.2061629930       21.59%  7.29             0.57829E-03        17.588    
 nebbfgs> steps:    486    -169.4327022        0.1545298673       21.47%  7.28             0.46366E-03        17.588    
 nebbfgs> steps:    487    -169.4296845        0.2223625828       21.53%  7.29             0.73163E-03        17.588    
 nebbfgs> steps:    488    -169.4315789        0.1422213495       21.37%  7.28             0.50816E-03        17.588    
 nebbfgs> steps:    489    -169.4314005        0.1218225317       21.31%  7.29             0.21965E-03        17.588    
 nebbfgs> Increasing DNEB force constant to      18.11540388    
 nebbfgs> steps:    490    -169.4298936        0.1131887579       21.29%  7.30             0.29761E-03        18.115    
 nebbfgs> steps:    491    -169.4188010        0.2018069976       21.23%  7.37             0.20252E-02        18.115    
 nebbfgs> steps:    492    -169.4230154        0.2410696880       21.28%  7.35             0.11241E-02        18.115    
 nebbfgs> steps:    493    -169.4296849        0.1530585331       21.26%  7.31             0.15596E-02        18.115    
 nebbfgs> steps:    494    -169.4267485        0.1811216662       21.23%  7.32             0.58259E-03        18.115    
 nebbfgs> Increasing DNEB force constant to      18.65886600    
 nebbfgs> steps:    495    -169.4242988        0.1236190628       21.20%  7.34             0.49381E-03        18.659    
 nebbfgs> steps:    496    -169.4151412        0.2771724784       21.23%  7.40             0.15830E-02        18.659    
 nebbfgs> steps:    497    -169.4217656        0.1694053015       21.18%  7.35             0.12181E-02        18.659    
 nebbfgs> steps:    498    -169.4222837        0.1939338304       21.15%  7.35             0.36517E-03        18.659    
 nebbfgs> steps:    499    -169.4222887        0.1160236848       21.13%  7.35             0.91656E-04        18.659    
 nebbfgs> Increasing DNEB force constant to      19.21863198    
 nebbfgs> steps:    500    -169.4172424        0.3065169519       21.15%  7.38             0.83911E-03        19.219    
 rwg> NEB coordinates were saved to xyz file "neb.500.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.500"
 nebbfgs> steps:    501    -169.4208206        0.1452460187       21.11%  7.36             0.62237E-03        19.219    
 nebbfgs> steps:    502    -169.4213270        0.2245432042       21.11%  7.36             0.37648E-03        19.219    
 nebbfgs> steps:    503    -169.4209463        0.1128822125       21.10%  7.36             0.15760E-03        19.219    
 nebbfgs> steps:    504    -169.4186842        0.2393806960       21.11%  7.37             0.43945E-03        19.219    
 nebbfgs> Increasing DNEB force constant to      19.79519094    
 nebbfgs> steps:    505    -169.4197195        0.1119541166       21.10%  7.37             0.25961E-03        19.795    
 nebbfgs> steps:    506    -169.4198361        0.1155105088       21.10%  7.37             0.15688E-03        19.795    
 nebbfgs> steps:    507    -169.4194034        0.9096324204E-01   21.11%  7.37             0.94458E-04        19.795    
 nebbfgs> steps:    508    -169.4117206        0.2761603854       21.21%  7.45             0.15732E-02        19.795    
 nebbfgs> steps:    509    -169.4148445        0.1406101880       21.11%  7.42             0.62818E-03        19.795    
 nebbfgs> Increasing DNEB force constant to      20.38904667    
 nebbfgs> steps:    510    -169.4144344        0.1467967713       21.10%  7.42             0.41777E-03        20.389    
 nebbfgs> steps:    511    -169.4133619        0.9360687377E-01   21.12%  7.43             0.25272E-03        20.389    
 nebbfgs> steps:    512    -169.4055867        0.3405947393       21.31%  7.50             0.16508E-02        20.389    
 nebbfgs> steps:    513    -169.4110606        0.1688213611       21.18%  7.45             0.11522E-02        20.389    
 nebbfgs> steps:    514    -169.4116622        0.2178541715       21.18%  7.44             0.31623E-03        20.389    
 nebbfgs> Increasing DNEB force constant to      21.00071807    
 nebbfgs> steps:    515    -169.4115893        0.1287131174       21.18%  7.44             0.81857E-04        21.001    
 nebbfgs> steps:    516    -169.4083407        0.3139160076       21.23%  7.46             0.61264E-03        21.001    
 nebbfgs> steps:    517    -169.4103570        0.1605355336       21.20%  7.45             0.39439E-03        21.001    
 nebbfgs> steps:    518    -169.4106331        0.2030368112       21.21%  7.44             0.23536E-03        21.001    
 nebbfgs> steps:    519    -169.4101458        0.1254388665       21.21%  7.45             0.12023E-03        21.001    
 nebbfgs> Increasing DNEB force constant to      21.63073961    
 nebbfgs> steps:    520    -169.4083180        0.2155407750       21.24%  7.46             0.36311E-03        21.631    
 nebbfgs> steps:    521    -169.4077591        0.1844247908       21.24%  7.46             0.20691E-03        21.631    
 nebbfgs> steps:    522    -169.4025330        0.3322385146       21.44%  7.49             0.15325E-02        21.631    
 nebbfgs> steps:    523    -169.4024378        0.2739212226       21.38%  7.48             0.20716E-03        21.631    
 nebbfgs> steps:    524    -169.3994892        0.3050137593       21.28%  7.47             0.57165E-03        21.631    
 nebbfgs> Increasing DNEB force constant to      22.27966180    
 nebbfgs> steps:    525    -169.3990035        0.2754206710       21.18%  7.46             0.30888E-03        22.280    
 writeprofile> NEB profile was saved to file "neb.EofS.525"
 nebbfgs> steps:    526    -169.3918899        0.3076702794       21.14%  7.39             0.16129E-02        22.280    
 nebbfgs> steps:    527    -169.3832434        0.3047995803       21.70%  7.32             0.16899E-02        22.280    
 nebbfgs> steps:    528    -169.3744333        0.2857762290       22.34%  7.23             0.21797E-02        22.280    
 nebbfgs> steps:    529    -169.3718693        0.3179653227       22.33%  7.19             0.13980E-02        22.280    
 nebbfgs> Increasing DNEB force constant to      22.94805165    
 nebbfgs> steps:    530    -169.3740008        0.2658413014       21.81%  7.19             0.11248E-02        22.948    
 nebbfgs> steps:    531    -169.3809037        0.3799479597       20.69%  7.28             0.50649E-02        22.948    
 nebbfgs> steps:    532    -169.3700584        0.3713297044       20.39%  7.16             0.22481E-02        22.948    
 nebbfgs> steps:    533    -169.3463615        0.4177885543       22.05%  7.01             0.44744E-02        22.948    
 nebbfgs> steps:    534    -169.3471479        0.3133547117       21.17%  6.98             0.17075E-02        22.948    
 nebbfgs> Increasing DNEB force constant to      23.63649320    
 nebbfgs> steps:    535    -169.3479903        0.3473965205       20.01%  7.01             0.27467E-02        23.636    
 nebbfgs> steps:    536    -169.3458611        0.2163662736       20.05%  6.98             0.64384E-03        23.636    
 nebbfgs> steps:    537    -169.3449945        0.3258480389       19.65%  7.01             0.13528E-02        23.636    
 nebbfgs> steps:    538    -169.3448273        0.1693437956       19.66%  7.00             0.48407E-03        23.636    
 nebbfgs> steps:    539    -169.3457041        0.2271717647       19.52%  7.01             0.46968E-03        23.636    
 nebbfgs> Increasing DNEB force constant to      24.34558800    
 nebbfgs> steps:    540    -169.3454991        0.1740142768       19.38%  7.02             0.28992E-03        24.346    
 nebbfgs> steps:    541    -169.3435129        0.3013934064       19.71%  7.10             0.19040E-02        24.346    
 nebbfgs> steps:    542    -169.3437191        0.2134185376       19.52%  7.09             0.40273E-03        24.346    
 nebbfgs> steps:    543    -169.3417111        0.2926373701       19.57%  7.11             0.11458E-02        24.346    
 nebbfgs> steps:    544    -169.3420514        0.2130885762       19.48%  7.10             0.32637E-03        24.346    
 nebbfgs> Increasing DNEB force constant to      25.07595564    
 nebbfgs> steps:    545    -169.3411873        0.2700456472       19.56%  7.12             0.54789E-03        25.076    
 nebbfgs> steps:    546    -169.3409555        0.2078548227       19.53%  7.11             0.34576E-03        25.076    
 nebbfgs> steps:    547    -169.3366255        0.2986084126       19.68%  7.13             0.21070E-02        25.076    
 nebbfgs> steps:    548    -169.3376601        0.2062158215       19.62%  7.12             0.53518E-03        25.076    
 nebbfgs> steps:    549    -169.3393586        0.2679120327       19.56%  7.12             0.95721E-03        25.076    
 nebbfgs> Increasing DNEB force constant to      25.82823431    
 nebbfgs> steps:    550    -169.3392442        0.2389207521       19.53%  7.12             0.47949E-03        25.828    
 writeprofile> NEB profile was saved to file "neb.EofS.550"
 nebbfgs> steps:    551    -169.3360155        0.4061889194       21.34%  7.14             0.41390E-02        25.828    
 nebbfgs> steps:    552    -169.3344264        0.2853805448       20.23%  7.10             0.21370E-02        25.828    
 nebbfgs> steps:    553    -169.3336402        0.2478343507       19.83%  7.09             0.89082E-03        25.828    
 nebbfgs> steps:    554    -169.3337448        0.1593407558       19.97%  7.09             0.35638E-03        25.828    
 nebbfgs> Increasing DNEB force constant to      26.60308134    
 nebbfgs> steps:    555    -169.3333174        0.1902200934       19.85%  7.09             0.33829E-03        26.603    
 nebbfgs> steps:    556    -169.3332487        0.1510881755       19.83%  7.10             0.19008E-03        26.603    
 nebbfgs> steps:    557    -169.3313345        0.2995615236       19.62%  7.14             0.13919E-02        26.603    
 nebbfgs> steps:    558    -169.3319129        0.1615292147       19.76%  7.13             0.57654E-03        26.603    
 nebbfgs> steps:    559    -169.3313233        0.1990212753       19.83%  7.13             0.29484E-03        26.603    
 nebbfgs> Increasing DNEB force constant to      27.40117378    
 nebbfgs> steps:    560    -169.3311967        0.1219836523       19.79%  7.14             0.13350E-03        27.401    
 nebbfgs> steps:    561    -169.3292298        0.3202169154       19.79%  7.17             0.85225E-03        27.401    
 nebbfgs> steps:    562    -169.3301718        0.1681896912       19.72%  7.15             0.50573E-03        27.401    
 nebbfgs> steps:    563    -169.3299943        0.1486344971       19.68%  7.16             0.20769E-03        27.401    
 nebbfgs> steps:    564    -169.3295278        0.1413418741       19.66%  7.16             0.22314E-03        27.401    
 nebbfgs> Increasing DNEB force constant to      28.22320899    
 nebbfgs> steps:    565    -169.3045876        0.5641045291       21.02%  7.53             0.74975E-02        28.223    
 nebbfgs> steps:    566    -169.3250949        0.2683256720       19.58%  7.23             0.58724E-02        28.223    
 nebbfgs> steps:    567    -169.3115504        0.6854699398       20.08%  7.15             0.26759E-02        28.223    
 nebbfgs> steps:    568    -169.3220796        0.5426529472       20.36%  7.10             0.10754E-02        28.223    
 nebbfgs> steps:    569    -169.2897378        0.7830315082       19.84%  7.01             0.31465E-02        28.223    
 nebbfgs> Increasing DNEB force constant to      29.06990526    
 nebbfgs> steps:    570    -169.3111260        0.4628608799       21.07%  6.85             0.36391E-02        29.070    
 nebbfgs> steps:    571    -169.2949121        0.5674524810       20.56%  6.78             0.24415E-02        29.070    
 nebbfgs> steps:    572    -169.3001104        0.3588557002       20.42%  6.74             0.95878E-03        29.070    
 nebbfgs> steps:    573    -169.2720700        0.6954497477       19.32%  6.79             0.28126E-02        29.070    
 nebbfgs> steps:    574    -169.2903672        0.3243667344       19.45%  6.74             0.16571E-02        29.070    
 nebbfgs> Increasing DNEB force constant to      29.94200242    
 nebbfgs> steps:    575    -169.2826872        0.4259769987       18.94%  6.73             0.12763E-02        29.942    
 writeprofile> NEB profile was saved to file "neb.EofS.575"
 nebbfgs> steps:    576    -169.2844256        0.2406208520       18.88%  6.73             0.55592E-03        29.942    
 nebbfgs> steps:    577    -169.2781697        0.4089310226       18.49%  6.76             0.11359E-02        29.942    
 nebbfgs> steps:    578    -169.2792600        0.2288496815       18.42%  6.74             0.56349E-03        29.942    
 nebbfgs> steps:    579    -169.2753928        0.2672400290       18.19%  6.75             0.60173E-03        29.942    
 nebbfgs> Increasing DNEB force constant to      30.84026249    
 nebbfgs> steps:    580    -169.2736397        0.1970296334       18.04%  6.76             0.32946E-03        30.840    
 nebbfgs> steps:    581    -169.2577436        0.3778508980       17.56%  6.82             0.20098E-02        30.840    
 nebbfgs> steps:    582    -169.2599017        0.2105710844       17.48%  6.80             0.51652E-03        30.840    
 nebbfgs> steps:    583    -169.2538012        0.1836191584       17.47%  6.80             0.60742E-03        30.840    
 nebbfgs> steps:    584    -169.2464835        0.1854937993       17.57%  6.83             0.76969E-03        30.840    
 nebbfgs> Increasing DNEB force constant to      31.76547037    
 nebbfgs> steps:    585    -169.2125014        0.3512687397       18.33%  6.95             0.35540E-02        31.765    
 nebbfgs> steps:    586    -169.2297736        0.3309742513       18.19%  6.92             0.16868E-02        31.765    
 nebbfgs> steps:    587    -169.2628626        0.3288223024       17.74%  6.86             0.35233E-02        31.765    
 nebbfgs> steps:    588    -169.2830006        0.2706185323       19.31%  6.83             0.23384E-02        31.765    
 nebbfgs> steps:    589    -169.2690253        0.2464707581       18.49%  6.86             0.15593E-02        31.765    
 nebbfgs> Increasing DNEB force constant to      32.71843448    
 nebbfgs> steps:    590    -169.2430204        0.2346956224       17.97%  6.92             0.26252E-02        32.718    
 nebbfgs> steps:    591    -169.2390669        0.3371924086       18.17%  6.95             0.91699E-03        32.718    
 nebbfgs> steps:    592    -169.2523322        0.2222930088       17.99%  6.93             0.13538E-02        32.718    
 nebbfgs> steps:    593    -169.2557441        0.2380154922       18.04%  6.94             0.66266E-03        32.718    
 nebbfgs> steps:    594    -169.2517674        0.1784327985       18.15%  6.96             0.50605E-03        32.718    
 nebbfgs> Increasing DNEB force constant to      33.69998751    
 nebbfgs> steps:    595    -169.2290968        0.4985504104       18.89%  7.09             0.29551E-02        33.700    
 nebbfgs> steps:    596    -169.2506993        0.3613281546       18.33%  7.01             0.23109E-02        33.700    
 nebbfgs> steps:    597    -169.2549804        0.4866402616       18.42%  6.95             0.15180E-02        33.700    
 nebbfgs> steps:    598    -169.2626592        0.4241139148       18.81%  6.90             0.97335E-03        33.700    
 nebbfgs> steps:    599    -169.2613221        0.5240799386       19.86%  6.86             0.21374E-02        33.700    
 nebbfgs> Increasing DNEB force constant to      34.71098714    
 nebbfgs> steps:    600    -169.2720632        0.3143178252       20.15%  6.82             0.10704E-02        34.711    
 rwg> NEB coordinates were saved to xyz file "neb.600.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.600"
 nebbfgs> steps:    601    -169.2499236        0.5796787331       19.38%  6.86             0.19494E-02        34.711    
 nebbfgs> steps:    602    -169.2647918        0.2989299545       19.95%  6.82             0.12245E-02        34.711    
 nebbfgs> steps:    603    -169.2574817        0.5185384028       20.08%  6.84             0.12522E-02        34.711    
 nebbfgs> steps:    604    -169.2612392        0.2524965700       19.96%  6.83             0.72745E-03        34.711    
 nebbfgs> Increasing DNEB force constant to      35.75231675    
 nebbfgs> steps:    605    -169.2511298        0.4197464256       19.56%  6.84             0.11394E-02        35.752    
 nebbfgs> steps:    606    -169.2550924        0.2616953365       19.75%  6.84             0.56825E-03        35.752    
 nebbfgs> steps:    607    -169.2508540        0.4292528481       19.84%  6.85             0.81861E-03        35.752    
 nebbfgs> steps:    608    -169.2512985        0.2139853437       19.72%  6.84             0.42505E-03        35.752    
 nebbfgs> steps:    609    -169.2462262        0.3361117010       19.51%  6.85             0.66843E-03        35.752    
 nebbfgs> Increasing DNEB force constant to      36.82488625    
 nebbfgs> steps:    610    -169.2462914        0.2036630303       19.57%  6.85             0.30438E-03        36.825    
 nebbfgs> steps:    611    -169.2421631        0.2656223611       19.53%  6.87             0.58899E-03        36.825    
 nebbfgs> steps:    612    -169.2378939        0.2347736846       19.50%  6.87             0.45426E-03        36.825    
 nebbfgs> steps:    613    -169.2139270        0.3445196861       19.44%  6.93             0.23726E-02        36.825    
 nebbfgs> steps:    614    -169.2149967        0.2215246648       19.45%  6.92             0.36762E-03        36.825    
 nebbfgs> Increasing DNEB force constant to      37.92963284    
 nebbfgs> steps:    615    -169.2132527        0.1999875887       19.43%  6.92             0.28250E-03        37.930    
 nebbfgs> steps:    616    -169.2024364        0.3375515191       19.31%  6.95             0.11412E-02        37.930    
 nebbfgs> steps:    617    -169.2038425        0.2383405497       19.18%  6.95             0.63781E-03        37.930    
 nebbfgs> steps:    618    -169.2002490        0.2164516268       19.01%  6.98             0.91627E-03        37.930    
 nebbfgs> steps:    619    -169.1972228        0.2953812426       18.75%  7.01             0.10656E-02        37.930    
 nebbfgs> Increasing DNEB force constant to      39.06752182    
 nebbfgs> steps:    620    -169.2002054        0.2791691250       18.60%  7.02             0.61386E-03        39.068    
 nebbfgs> steps:    621    -169.2071482        0.2566545583       18.50%  7.03             0.95899E-03        39.068    
 nebbfgs> steps:    622    -169.2199039        0.4032106685       19.15%  7.06             0.20995E-02        39.068    
 nebbfgs> steps:    623    -169.2246772        0.3961354846       19.09%  7.05             0.90705E-03        39.068    
 nebbfgs> steps:    624    -169.2214257        0.3274500144       18.71%  7.01             0.10813E-02        39.068    
 nebbfgs> Increasing DNEB force constant to      40.23954748    
 nebbfgs> steps:    625    -169.2133069        0.3092029611       18.32%  6.99             0.15360E-02        40.240    
 writeprofile> NEB profile was saved to file "neb.EofS.625"
 nebbfgs> steps:    626    -169.2178373        0.2106328909       18.50%  7.00             0.92971E-03        40.240    
 nebbfgs> steps:    627    -169.2201849        0.1750662078       18.72%  7.02             0.61153E-03        40.240    
 nebbfgs> steps:    628    -169.2213644        0.1950386318       18.89%  7.04             0.44283E-03        40.240    
 nebbfgs> steps:    629    -169.2221220        0.2356542280       19.12%  7.08             0.67096E-03        40.240    
 nebbfgs> Increasing DNEB force constant to      41.44673390    
 nebbfgs> steps:    630    -169.2234136        0.4754330694       19.72%  7.18             0.19986E-02        41.447    
 nebbfgs> steps:    631    -169.2210854        0.4088312936       19.27%  7.13             0.10004E-02        41.447    
 nebbfgs> steps:    632    -169.2163151        0.3557862006       18.40%  7.02             0.22380E-02        41.447    
 nebbfgs> steps:    633    -169.2158887        0.2774005261       18.31%  7.01             0.34742E-03        41.447    
 nebbfgs> steps:    634    -169.2180741        0.2932014687       18.66%  7.06             0.10238E-02        41.447    
 nebbfgs> Increasing DNEB force constant to      42.69013592    
 nebbfgs> steps:    635    -169.2201726        0.2173778012       19.11%  7.12             0.12349E-02        42.690    
 nebbfgs> steps:    636    -169.2222441        0.7027791923       20.51%  7.29             0.33150E-02        42.690    
 nebbfgs> steps:    637    -169.2206554        0.3283253839       19.17%  7.14             0.29787E-02        42.690    
 nebbfgs> steps:    638    -169.2154467        0.7276196376       19.00%  7.12             0.97337E-03        42.690    
 nebbfgs> steps:    639    -169.2118947        0.6889041450       18.53%  7.06             0.96770E-03        42.690    
 nebbfgs> Increasing DNEB force constant to      43.97084000    
 nebbfgs> steps:    640    -169.1999304        0.5954700567       17.31%  6.89             0.30637E-02        43.971    
 nebbfgs> steps:    641    -169.1789801        0.5370983665       18.51%  6.68             0.36375E-02        43.971    
 nebbfgs> steps:    642    -169.1692546        0.4188534210       18.87%  6.60             0.15299E-02        43.971    
 nebbfgs> steps:    643    -169.1726780        0.4022669819       18.12%  6.65             0.13817E-02        43.971    
 nebbfgs> steps:    644    -169.1725006        0.3324997512       17.20%  6.70             0.18162E-02        43.971    
 nebbfgs> Increasing DNEB force constant to      45.28996520    
 nebbfgs> steps:    645    -169.1739693        0.3123862316       16.73%  6.77             0.15308E-02        45.290    
 nebbfgs> steps:    646    -169.1767941        0.3354407446       17.25%  6.86             0.16176E-02        45.290    
 nebbfgs> steps:    647    -169.1784731        0.2843201012       17.31%  6.87             0.62098E-03        45.290    
 nebbfgs> steps:    648    -169.1797289        0.2999164793       17.75%  6.93             0.10679E-02        45.290    
 nebbfgs> steps:    649    -169.1803616        0.2994257353       18.03%  6.97             0.72110E-03        45.290    
 nebbfgs> Increasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    650    -169.1808986        0.3018685001       18.35%  7.02             0.84521E-03        46.649    
 writeprofile> NEB profile was saved to file "neb.EofS.650"
 nebbfgs> steps:    651    -169.1821846        0.4427314699       19.13%  7.15             0.20944E-02        46.649    
 nebbfgs> steps:    652    -169.1833727        0.4837993030       18.81%  7.11             0.81710E-03        46.649    
 nebbfgs> steps:    653    -169.1806075        0.4365703205       17.24%  6.89             0.35658E-02        46.649    
 nebbfgs> steps:    654    -169.1768155        0.4973334349       16.88%  6.83             0.11689E-02        46.649    
 nebbfgs> Increasing DNEB force constant to      48.04812408    
 nebbfgs> steps:    655    -169.1609945        0.5579841122       18.39%  6.61             0.38524E-02        48.048    
 nebbfgs> steps:    656    -169.1323932        0.5102803165       20.38%  6.39             0.41846E-02        48.048    
 nebbfgs> steps:    657    -169.0939926        0.9218602638       17.61%  6.51             0.44864E-02        48.048    
 nebbfgs> steps:    658    -169.1139413        0.4938653928       19.13%  6.37             0.31222E-02        48.048    
 nebbfgs> steps:    659    -169.0998460        0.8163110630       18.78%  6.42             0.26432E-02        48.048    
 nebbfgs> Increasing DNEB force constant to      49.48956780    
 nebbfgs> steps:    660    -169.1011886        0.4483479835       18.81%  6.33             0.19136E-02        49.490    
 nebbfgs> steps:    661    -169.0713795        0.7098169194       17.24%  6.35             0.25279E-02        49.490    
 nebbfgs> steps:    662    -169.0808177        0.4394143335       17.64%  6.31             0.10983E-02        49.490    
 nebbfgs> steps:    663    -169.0739748        0.6163609216       17.40%  6.33             0.17241E-02        49.490    
 nebbfgs> steps:    664    -169.0712357        0.3388667801       17.10%  6.31             0.97097E-03        49.490    
 nebbfgs> Increasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    665    -169.0555092        0.5261161186       16.19%  6.32             0.14840E-02        50.974    
 nebbfgs> steps:    666    -169.0592558        0.3241478715       16.29%  6.32             0.59192E-03        50.974    
 nebbfgs> steps:    667    -169.0555678        0.3857802145       15.98%  6.34             0.93283E-03        50.974    
 nebbfgs> steps:    668    -169.0507960        0.2878804081       15.63%  6.35             0.50812E-03        50.974    
 nebbfgs> steps:    669    -169.0159219        0.4997260669       15.06%  6.41             0.31821E-02        50.974    
 nebbfgs> Increasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    670    -169.0207616        0.3202657617       14.95%  6.41             0.67801E-03        52.503    
 nebbfgs> steps:    671    -169.0171056        0.3833760885       15.08%  6.43             0.90786E-03        52.503    
 nebbfgs> steps:    672    -169.0161842        0.2622526713       15.12%  6.43             0.27310E-03        52.503    
 nebbfgs> steps:    673    -168.9957772        0.5559506630       15.77%  6.50             0.23189E-02        52.503    
 nebbfgs> steps:    674    -169.0035482        0.4190582383       15.53%  6.48             0.74363E-03        52.503    
 nebbfgs> Increasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    675    -169.0121179        0.3534382200       15.25%  6.47             0.94251E-03        54.079    
 writeprofile> NEB profile was saved to file "neb.EofS.675"
 nebbfgs> steps:    676    -169.0105483        0.2882212782       15.31%  6.49             0.63437E-03        54.079    
 nebbfgs> steps:    677    -168.9974800        0.5142257055       15.81%  6.59             0.32106E-02        54.079    
 nebbfgs> steps:    678    -169.0067947        0.3882933267       15.46%  6.58             0.95893E-03        54.079    
 nebbfgs> steps:    679    -169.0169055        0.3530383346       15.31%  6.56             0.10446E-02        54.079    
 nebbfgs> Increasing DNEB force constant to      55.70094456    
 nebbfgs> steps:    680    -169.0209812        0.2728156381       15.24%  6.56             0.43940E-03        55.701    
 nebbfgs> steps:    681    -169.0227550        0.3846072466       15.34%  6.59             0.91303E-03        55.701    
 nebbfgs> steps:    682    -169.0298347        0.3039188725       15.22%  6.59             0.85970E-03        55.701    
 nebbfgs> steps:    683    -169.0452697        0.2934036751       15.12%  6.65             0.23985E-02        55.701    
 nebbfgs> steps:    684    -169.0543105        0.5218183740       15.30%  6.69             0.15936E-02        55.701    
 nebbfgs> Increasing DNEB force constant to      57.37197290    
 nebbfgs> steps:    685    -169.0535181        0.4450368132       15.16%  6.67             0.13142E-02        57.372    
 nebbfgs> steps:    686    -169.0550744        0.6546038601       15.19%  6.68             0.17692E-02        57.372    
 nebbfgs> steps:    687    -169.0472977        0.3419107300       15.01%  6.63             0.14049E-02        57.372    
 nebbfgs> steps:    688    -169.0465509        0.5433913893       15.07%  6.65             0.12029E-02        57.372    
 nebbfgs> steps:    689    -169.0471074        0.2365009561       15.02%  6.64             0.39384E-03        57.372    
 nebbfgs> Increasing DNEB force constant to      59.09313209    
 nebbfgs> steps:    690    -169.0505225        0.3962487433       15.08%  6.65             0.65519E-03        59.093    
 nebbfgs> steps:    691    -169.0497684        0.1929101924       15.06%  6.65             0.31683E-03        59.093    
 nebbfgs> steps:    692    -169.0511179        0.1954613440       15.10%  6.66             0.31845E-03        59.093    
 nebbfgs> steps:    693    -169.0561555        0.2918011495       15.22%  6.71             0.99728E-03        59.093    
 nebbfgs> steps:    694    -169.0648511        0.3710963727       15.43%  6.78             0.18217E-02        59.093    
 nebbfgs> Increasing DNEB force constant to      60.86592605    
 nebbfgs> steps:    695    -169.0811465        0.7519092584       16.10%  6.95             0.40590E-02        60.866    
 nebbfgs> steps:    696    -169.0707693        0.4783350871       15.58%  6.83             0.28177E-02        60.866    
 nebbfgs> steps:    697    -169.0575621        0.8141275831       15.24%  6.76             0.20807E-02        60.866    
 nebbfgs> steps:    698    -168.9394650         1.325702210       15.34%  6.50             0.84435E-02        60.866    
 nebbfgs> steps:    699    -168.9904066         1.028161911       15.77%  6.54             0.31858E-02        60.866    
 nebbfgs> Increasing DNEB force constant to      62.69190383    
 nebbfgs> steps:    700    -168.9961323        0.9375920094       16.52%  6.50             0.19774E-02        62.692    
 rwg> NEB coordinates were saved to xyz file "neb.700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.700"
 nebbfgs> steps:    701    -168.9652713        0.8803747054       17.28%  6.33             0.37110E-02        62.692    
 nebbfgs> steps:    702    -168.8056569        0.9268578293       21.23%  5.82             0.14458E-01        62.692    
 nebbfgs> steps:    703    -168.8297876        0.5650952374       21.04%  5.76             0.25903E-02        62.692    
 nebbfgs> steps:    704    -168.8586544        0.9234044389       17.03%  5.98             0.87042E-02        62.692    
 nebbfgs> Increasing DNEB force constant to      64.57266095    
 nebbfgs> steps:    705    -168.8451380        0.4763350222       18.91%  5.81             0.45053E-02        64.573    
 nebbfgs> steps:    706    -168.8536720        0.5545192915       17.51%  5.87             0.24748E-02        64.573    
 nebbfgs> steps:    707    -168.8681780        0.3955429184       16.33%  5.94             0.22798E-02        64.573    
 nebbfgs> steps:    708    -168.9069424         1.122794765       16.01%  6.52             0.13406E-01        64.573    
 nebbfgs> steps:    709    -168.8716694        0.6347324881       14.62%  6.05             0.99806E-02        64.573    
 nebbfgs> Increasing DNEB force constant to      66.50984078    
 nebbfgs> steps:    710    -168.8357996        0.8772454478       15.57%  5.95             0.35237E-02        66.510    
 nebbfgs> steps:    711    -168.8406201        0.6218311322       16.16%  5.90             0.13797E-02        66.510    
 nebbfgs> steps:    712    -168.7499759         1.539296460       14.63%  6.05             0.55516E-02        66.510    
 nebbfgs> steps:    713    -168.8341815        0.5792488193       16.16%  5.88             0.44851E-02        66.510    
 nebbfgs> steps:    714    -168.8080530        0.8689324467       16.15%  5.87             0.22900E-02        66.510    
 nebbfgs> Increasing DNEB force constant to      68.50513600    
 nebbfgs> steps:    715    -168.8238874        0.4378304078       16.37%  5.85             0.11651E-02        68.505    
 nebbfgs> steps:    716    -168.8167321        0.8367553418       15.79%  5.89             0.20250E-02        68.505    
 nebbfgs> steps:    717    -168.8236326        0.3763596425       16.09%  5.86             0.12878E-02        68.505    
 nebbfgs> steps:    718    -168.8198002        0.5067835789       15.90%  5.87             0.80235E-03        68.505    
 nebbfgs> steps:    719    -168.8224861        0.2964995449       15.84%  5.87             0.43975E-03        68.505    
 nebbfgs> Increasing DNEB force constant to      70.56029008    
 nebbfgs> steps:    720    -168.8237033        0.4041653082       15.55%  5.90             0.70753E-03        70.560    
 nebbfgs> steps:    721    -168.8227530        0.3366282273       15.42%  5.91             0.37726E-03        70.560    
 nebbfgs> steps:    722    -168.6151937         1.910663328       18.60%  6.60             0.16791E-01        70.560    
 nebbfgs> steps:    723    -168.8086122        0.6106357606       14.25%  6.01             0.13570E-01        70.560    
 nebbfgs> steps:    724    -168.7822544        0.8101730213       14.92%  5.87             0.36735E-02        70.560    
 nebbfgs> Increasing DNEB force constant to      72.67709878    
 nebbfgs> steps:    725    -168.7981409        0.5684556028       15.21%  5.86             0.10916E-02        72.677    
 writeprofile> NEB profile was saved to file "neb.EofS.725"
 nebbfgs> steps:    726    -168.7751010         1.018391832       14.16%  5.99             0.38666E-02        72.677    
 nebbfgs> steps:    727    -168.7929547        0.4685336233       14.90%  5.86             0.30985E-02        72.677    
 nebbfgs> steps:    728    -168.7869326        0.6597643404       14.35%  5.88             0.14559E-02        72.677    
 nebbfgs> steps:    729    -168.7925272        0.3110480846       14.40%  5.88             0.76513E-03        72.677    
 nebbfgs> Increasing DNEB force constant to      74.85741174    
 nebbfgs> steps:    730    -168.7862201        0.7129051586       13.94%  5.95             0.19571E-02        74.857    
 nebbfgs> steps:    731    -168.7925383        0.3592033905       14.04%  5.92             0.11578E-02        74.857    
 nebbfgs> steps:    732    -168.7893091        0.5095197914       13.82%  5.93             0.88569E-03        74.857    
 nebbfgs> steps:    733    -168.7915292        0.3098379382       13.76%  5.94             0.44198E-03        74.857    
 nebbfgs> steps:    734    -168.7886444        0.6671661086       13.77%  6.01             0.16917E-02        74.857    
 nebbfgs> Increasing DNEB force constant to      77.10313410    
 nebbfgs> steps:    735    -168.7908174        0.3553891798       13.71%  5.99             0.75919E-03        77.103    
 nebbfgs> steps:    736    -168.7882081        0.4321884678       13.78%  6.01             0.10394E-02        77.103    
 nebbfgs> steps:    737    -168.7878617        0.3717644602       14.03%  6.04             0.83126E-03        77.103    
 nebbfgs> steps:    738    -168.7530003         1.424865635       20.28%  6.50             0.10909E-01        77.103    
 nebbfgs> steps:    739    -168.7887361        0.4657848671       14.29%  6.11             0.86022E-02        77.103    
 nebbfgs> Increasing DNEB force constant to      79.41622812    
 nebbfgs> steps:    740    -168.7787176         1.021728915       13.92%  6.11             0.17780E-02        79.416    
 nebbfgs> steps:    741    -168.7874269        0.8303717197       13.39%  6.07             0.12161E-02        79.416    
 nebbfgs> steps:    742    -168.6559703         1.720432623       13.48%  6.04             0.61027E-02        79.416    
 nebbfgs> steps:    743    -168.7785294        0.8701399749       13.84%  5.94             0.33181E-02        79.416    
 nebbfgs> steps:    744    -168.7488901        0.9997144732       14.76%  5.84             0.36664E-02        79.416    
 nebbfgs> Increasing DNEB force constant to      81.79871496    
 nebbfgs> steps:    745    -168.7684507        0.5910466770       15.15%  5.81             0.16630E-02        81.799    
 nebbfgs> steps:    746    -168.7335091         1.050290701       14.77%  5.84             0.28057E-02        81.799    
 nebbfgs> steps:    747    -168.7579506        0.5380436339       15.09%  5.78             0.17446E-02        81.799    
 nebbfgs> steps:    748    -168.7332386        0.9643899936       14.54%  5.80             0.23150E-02        81.799    
 nebbfgs> steps:    749    -168.7506143        0.4868046979       14.81%  5.78             0.13939E-02        81.799    
 nebbfgs> Increasing DNEB force constant to      84.25267641    
 nebbfgs> steps:    750    -168.7355713        0.8438253192       14.61%  5.79             0.18121E-02        84.253    
 writeprofile> NEB profile was saved to file "neb.EofS.750"
 nebbfgs> steps:    751    -168.7455152        0.4167185570       14.64%  5.78             0.10844E-02        84.253    
 nebbfgs> steps:    752    -168.7390694        0.6996592534       14.32%  5.78             0.12145E-02        84.253    
 nebbfgs> steps:    753    -168.7424392        0.3419905037       14.39%  5.78             0.71458E-03        84.253    
 nebbfgs> steps:    754    -168.7408531        0.4281534653       14.23%  5.79             0.56594E-03        84.253    
 nebbfgs> Increasing DNEB force constant to      86.78025670    
 nebbfgs> steps:    755    -168.7403183        0.3021294247       14.11%  5.79             0.27467E-03        86.780    
 nebbfgs> steps:    756    -168.7356498        0.4138589690       13.53%  5.82             0.86795E-03        86.780    
 nebbfgs> steps:    757    -168.7312941        0.4176131811       13.06%  5.84             0.68884E-03        86.780    
 nebbfgs> steps:    758    -168.6637929         1.246701075       15.72%  6.18             0.93301E-02        86.780    
 nebbfgs> steps:    759    -168.7112679        0.5880848325       12.03%  5.93             0.62653E-02        86.780    
 nebbfgs> Increasing DNEB force constant to      89.38366441    
 nebbfgs> steps:    760    -168.7166763        0.7801997571       12.83%  5.87             0.21047E-02        89.384    
 nebbfgs> steps:    761    -168.7227555        0.5997220902       13.31%  5.83             0.98590E-03        89.384    
 nebbfgs> steps:    762    -168.7048080        0.9596649127       13.33%  5.85             0.19530E-02        89.384    
 nebbfgs> steps:    763    -168.7195351        0.5735868753       13.99%  5.80             0.14132E-02        89.384    
 nebbfgs> steps:    764    -168.7013007        0.9731416447       14.19%  5.80             0.19890E-02        89.384    
 nebbfgs> Increasing DNEB force constant to      92.06517434    
 nebbfgs> steps:    765    -168.7151870        0.5445599811       14.57%  5.78             0.11091E-02        92.065    
 nebbfgs> steps:    766    -168.6922844        0.9557111661       14.66%  5.79             0.20806E-02        92.065    
 nebbfgs> steps:    767    -168.7086959        0.5370976762       15.03%  5.76             0.12135E-02        92.065    
 nebbfgs> steps:    768    -168.6850374        0.9601011998       15.23%  5.77             0.21595E-02        92.065    
 nebbfgs> steps:    769    -168.7022544        0.5445158039       15.50%  5.75             0.12098E-02        92.065    
 nebbfgs> Increasing DNEB force constant to      94.82712957    
 nebbfgs> steps:    770    -168.6698595        0.9646743004       15.56%  5.77             0.24182E-02        94.827    
 nebbfgs> steps:    771    -168.6935443        0.5803995179       15.97%  5.74             0.13958E-02        94.827    
 nebbfgs> steps:    772    -168.6459049         1.223096007       16.12%  5.74             0.28885E-02        94.827    
 nebbfgs> steps:    773    -168.6855133        0.6054174840       16.25%  5.72             0.17303E-02        94.827    
 nebbfgs> steps:    774    -168.6484040         1.102032940       16.31%  5.75             0.27306E-02        94.827    
 nebbfgs> Increasing DNEB force constant to      97.67194346    
 nebbfgs> steps:    775    -168.6766147        0.5991442789       16.53%  5.71             0.16447E-02        97.672    
 writeprofile> NEB profile was saved to file "neb.EofS.775"
 nebbfgs> steps:    776    -168.6391647         1.120498684       16.48%  5.70             0.26534E-02        97.672    
 nebbfgs> steps:    777    -168.6664239        0.6131216748       16.73%  5.68             0.14587E-02        97.672    
 nebbfgs> steps:    778    -168.6197998         1.190180265       16.89%  5.71             0.30471E-02        97.672    
 nebbfgs> steps:    779    -168.6563244        0.6162066421       17.01%  5.66             0.19122E-02        97.672    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    780    -168.6161109         1.144922632       17.02%  5.65             0.27227E-02        100.00    
 nebbfgs> steps:    781    -168.6448253        0.6367538842       17.16%  5.63             0.14485E-02        100.00    
 nebbfgs> steps:    782    -168.5967790         1.148193687       17.30%  5.66             0.31043E-02        100.00    
 nebbfgs> steps:    783    -168.6338438        0.6472100061       17.49%  5.61             0.19441E-02        100.00    
 nebbfgs> steps:    784    -168.5611420         1.320435437       17.37%  5.59             0.35528E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    785    -168.6197818        0.7212811827       17.44%  5.58             0.20485E-02        100.00    
 nebbfgs> steps:    786    -168.5611538         1.322331073       17.88%  5.61             0.35526E-02        100.00    
 nebbfgs> steps:    787    -168.6077679        0.7112827790       17.56%  5.55             0.23611E-02        100.00    
 nebbfgs> steps:    788    -168.5428968         1.265881088       16.74%  5.54             0.35755E-02        100.00    
 nebbfgs> steps:    789    -168.5874490        0.7799054003       17.08%  5.50             0.18143E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    790    -168.5264759         1.224079892       17.21%  5.49             0.35764E-02        100.00    
 nebbfgs> steps:    791    -168.5671423        0.6810694024       17.11%  5.44             0.21312E-02        100.00    
 nebbfgs> steps:    792    -168.5056796         1.186379038       16.16%  5.44             0.35257E-02        100.00    
 nebbfgs> steps:    793    -168.5469191        0.6957680446       16.69%  5.40             0.19108E-02        100.00    
 nebbfgs> steps:    794    -168.4937795         1.132620998       16.56%  5.40             0.33023E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    795    -168.5299442        0.6238647305       16.54%  5.36             0.19162E-02        100.00    
 nebbfgs> steps:    796    -168.4858605         1.076599120       15.86%  5.37             0.30067E-02        100.00    
 nebbfgs> steps:    797    -168.5161473        0.5913818842       16.23%  5.34             0.17128E-02        100.00    
 nebbfgs> steps:    798    -168.4788910         1.029834519       16.16%  5.35             0.28089E-02        100.00    
 nebbfgs> steps:    799    -168.5059076        0.5537546681       16.16%  5.32             0.16716E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    800    -168.4748900        0.9700794516       15.70%  5.33             0.25087E-02        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.800"
 nebbfgs> steps:    801    -168.4965620        0.5179340899       15.96%  5.31             0.14541E-02        100.00    
 nebbfgs> steps:    802    -168.4737973        0.8907754354       15.96%  5.32             0.22666E-02        100.00    
 nebbfgs> steps:    803    -168.4893881        0.4939218310       15.95%  5.30             0.13172E-02        100.00    
 nebbfgs> steps:    804    -168.4664314        0.8479455441       15.64%  5.30             0.21249E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    805    -168.4810022        0.4872448715       15.80%  5.29             0.12003E-02        100.00    
 nebbfgs> steps:    806    -168.4613339        0.8025039561       15.83%  5.29             0.20894E-02        100.00    
 nebbfgs> steps:    807    -168.4728996        0.4977267184       15.81%  5.28             0.11252E-02        100.00    
 nebbfgs> steps:    808    -168.4434702        0.8513362039       15.55%  5.28             0.23470E-02        100.00    
 nebbfgs> steps:    809    -168.4608758        0.5108745419       15.67%  5.26             0.12433E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    810    -168.4308179        0.8597645977       15.82%  5.26             0.25981E-02        100.00    
 nebbfgs> steps:    811    -168.4477730        0.5314354369       15.77%  5.24             0.13413E-02        100.00    
 nebbfgs> steps:    812    -168.4073848        0.9034677938       15.46%  5.23             0.28184E-02        100.00    
 nebbfgs> steps:    813    -168.4293296        0.5202949331       15.71%  5.21             0.14042E-02        100.00    
 nebbfgs> steps:    814    -168.3968045        0.8807082826       15.86%  5.20             0.27967E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    815    -168.4125805        0.5066256039       15.80%  5.18             0.14511E-02        100.00    
 nebbfgs> steps:    816    -168.3764577        0.8373496975       15.45%  5.15             0.26671E-02        100.00    
 nebbfgs> steps:    817    -168.3907191        0.5309389862       15.70%  5.13             0.12372E-02        100.00    
 nebbfgs> steps:    818    -168.3600086        0.8475916293       15.80%  5.12             0.26826E-02        100.00    
 nebbfgs> steps:    819    -168.3709000        0.5140905587       15.86%  5.09             0.13925E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    820    -168.3339229        0.8371266378       15.70%  5.07             0.28014E-02        100.00    
 nebbfgs> steps:    821    -168.3469809        0.5276570734       15.90%  5.05             0.12315E-02        100.00    
 nebbfgs> steps:    822    -168.3195610        0.7802366472       15.90%  5.03             0.26225E-02        100.00    
 nebbfgs> steps:    823    -168.3245521        0.5065040333       16.07%  5.01             0.13035E-02        100.00    
 nebbfgs> steps:    824    -168.2780820        0.8370589957       16.48%  4.97             0.33297E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    825    -168.2921771        0.5415991817       16.50%  4.95             0.13950E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.825"
 nebbfgs> steps:    826    -168.2497247        0.8251085418       16.60%  4.91             0.36195E-02        100.00    
 nebbfgs> steps:    827    -168.2576456        0.5272525011       16.93%  4.87             0.17086E-02        100.00    
 nebbfgs> steps:    828    -168.2026612        0.8178926679       18.07%  4.81             0.42841E-02        100.00    
 nebbfgs> steps:    829    -168.2100356        0.5554830647       18.24%  4.77             0.15624E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    830    -168.1657924        0.7244793442       18.99%  4.70             0.41043E-02        100.00    
 nebbfgs> steps:    831    -168.1557334        0.5231968976       19.75%  4.64             0.21627E-02        100.00    
 nebbfgs> steps:    832    -168.0897753        0.7698355919       21.42%  4.55             0.61995E-02        100.00    
 nebbfgs> steps:    833    -168.0815811        0.5708310023       22.18%  4.49             0.26752E-02        100.00    
 nebbfgs> steps:    834    -168.0268962        0.7236364106       23.68%  4.36             0.66516E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    835    -168.0151341        0.5333837455       24.27%  4.31             0.34100E-02        100.00    
 nebbfgs> steps:    836    -167.9785419        0.7827739574       25.41%  4.25             0.69128E-02        100.00    
 nebbfgs> steps:    837    -167.9804725        0.5812853995       25.47%  4.21             0.30669E-02        100.00    
 nebbfgs> steps:    838    -167.9624253        0.6982322060       25.59%  4.13             0.10529E-01        100.00    
 nebbfgs> steps:    839    -167.9703660        0.6275268664       25.63%  4.11             0.41317E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    840    -167.9894409        0.5279173331       25.57%  4.08             0.30377E-02        100.00    
 nebbfgs> steps:    841    -168.0043801        0.5991073393       25.41%  4.08             0.47138E-02        100.00    
 nebbfgs> steps:    842    -168.0228155        0.5482549515       25.01%  4.08             0.27807E-02        100.00    
 nebbfgs> steps:    843    -168.0383225        0.4999551531       24.41%  4.08             0.24152E-02        100.00    
 nebbfgs> steps:    844    -168.0544788        0.4618629347       23.90%  4.08             0.23087E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    845    -168.0797771        0.4370120693       23.16%  4.11             0.35051E-02        100.00    
 nebbfgs> steps:    846    -168.1063462        0.5078855771       22.56%  4.15             0.35518E-02        100.00    
 nebbfgs> steps:    847    -168.1219596        0.4091403867       21.95%  4.16             0.17742E-02        100.00    
 nebbfgs> steps:    848    -168.1587499        0.5099283593       20.81%  4.23             0.44525E-02        100.00    
 nebbfgs> steps:    849    -168.1807067        0.4742185700       19.79%  4.25             0.24092E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    850    -168.2132296        0.4733986914       19.02%  4.29             0.34510E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.850"
 nebbfgs> steps:    851    -168.2448516        0.5820990095       18.81%  4.35             0.32155E-02        100.00    
 nebbfgs> steps:    852    -168.2429900        0.3998237640       18.08%  4.33             0.15207E-02        100.00    
 nebbfgs> steps:    853    -168.2680598        0.5412858832       17.18%  4.37             0.29417E-02        100.00    
 nebbfgs> steps:    854    -168.2715031        0.3945599953       16.75%  4.36             0.10632E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    855    -168.2842122        0.3662370063       16.25%  4.37             0.11508E-02        100.00    
 nebbfgs> steps:    856    -168.3169852        0.3966705130       15.59%  4.43             0.29278E-02        100.00    
 nebbfgs> steps:    857    -168.3575207        0.5221192064       14.99%  4.50             0.35406E-02        100.00    
 nebbfgs> steps:    858    -168.3511510        0.4229181803       14.74%  4.47             0.12217E-02        100.00    
 nebbfgs> steps:    859    -168.3341692        0.3374211367       14.29%  4.42             0.22371E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    860    -168.3463517        0.3295269368       13.98%  4.44             0.99538E-03        100.00    
 nebbfgs> steps:    861    -168.3563859        0.2765906123       13.74%  4.46             0.75935E-03        100.00    
 nebbfgs> steps:    862    -168.4198445        0.5410672117       12.60%  4.59             0.52355E-02        100.00    
 nebbfgs> steps:    863    -168.3877571        0.2884533137       12.88%  4.50             0.28825E-02        100.00    
 nebbfgs> steps:    864    -168.3902376        0.3100810877       12.90%  4.51             0.54216E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    865    -168.3984888        0.2428870983       12.82%  4.52             0.61536E-03        100.00    
 nebbfgs> steps:    866    -168.5419134         1.547160808       16.71%  5.13             0.18600E-01        100.00    
 nebbfgs> steps:    867    -168.4322307        0.5957755951       13.02%  4.59             0.15892E-01        100.00    
 nebbfgs> steps:    868    -168.2984528         1.250742127       14.29%  4.47             0.64496E-02        100.00    
 nebbfgs> steps:    869    -168.3807181        0.5879889407       13.67%  4.47             0.26567E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    870    -168.3710667        0.6142528866       13.38%  4.45             0.20870E-02        100.00    
 nebbfgs> steps:    871    -168.3522037        0.2984705627       14.09%  4.39             0.20964E-02        100.00    
 nebbfgs> steps:    872    -168.3623227        0.4199177179       13.48%  4.42             0.11377E-02        100.00    
 nebbfgs> steps:    873    -168.3695078        0.2242722983       13.34%  4.43             0.64797E-03        100.00    
 nebbfgs> steps:    874    -168.4013030        0.6745452744       13.29%  4.52             0.33242E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    875    -168.3828878        0.2855193858       13.24%  4.46             0.22254E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.875"
 nebbfgs> steps:    876    -168.3854461        0.3110940439       13.30%  4.46             0.55949E-03        100.00    
 nebbfgs> steps:    877    -168.3911631        0.2226272946       13.29%  4.47             0.44640E-03        100.00    
 nebbfgs> steps:    878    -168.4415025        0.7286274075       13.36%  4.61             0.48249E-02        100.00    
 nebbfgs> steps:    879    -168.4136014        0.4203836533       13.24%  4.52             0.31284E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    880    -168.4017546        0.4756471483       13.34%  4.49             0.13011E-02        100.00    
 nebbfgs> steps:    881    -168.4094521        0.2113472720       13.21%  4.50             0.62533E-03        100.00    
 nebbfgs> steps:    882    -168.4361333        0.9537022739       13.18%  4.63             0.43430E-02        100.00    
 nebbfgs> steps:    883    -168.4218176        0.3612192518       13.12%  4.53             0.33979E-02        100.00    
 nebbfgs> steps:    884    -168.4147554        0.4748057188       13.20%  4.51             0.94898E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    885    -168.4191650        0.2455315995       13.13%  4.52             0.44618E-03        100.00    
 nebbfgs> steps:    886    -168.4302474        0.6780066211       13.08%  4.56             0.17397E-02        100.00    
 nebbfgs> steps:    887    -168.4253782        0.2774825829       13.07%  4.53             0.12583E-02        100.00    
 nebbfgs> steps:    888    -168.4250713        0.2997138553       13.19%  4.53             0.51617E-03        100.00    
 nebbfgs> steps:    889    -168.4283852        0.2354577875       13.19%  4.53             0.25676E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    890    -168.4510462        0.5048690982       13.25%  4.59             0.20178E-02        100.00    
 nebbfgs> steps:    891    -168.4528951        0.3286291593       13.52%  4.59             0.68011E-03        100.00    
 nebbfgs> steps:    892    -168.4729733        0.7196044173       14.97%  4.66             0.35932E-02        100.00    
 nebbfgs> steps:    893    -168.4637380        0.4516814257       14.23%  4.61             0.19321E-02        100.00    
 nebbfgs> steps:    894    -168.4689060        0.3505116833       14.00%  4.60             0.81633E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    895    -168.4726896        0.2393667298       14.11%  4.61             0.34898E-03        100.00    
 nebbfgs> steps:    896    -168.5013218        0.5881199788       15.34%  4.69             0.29092E-02        100.00    
 nebbfgs> steps:    897    -168.5126323        0.4907150635       15.41%  4.70             0.93056E-03        100.00    
 nebbfgs> steps:    898    -168.6004439         1.105535400       17.22%  4.92             0.81241E-02        100.00    
 nebbfgs> steps:    899    -168.5453132        0.8322231621       14.56%  4.73             0.56382E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    900    -168.4636288        0.7474987421       13.28%  4.58             0.68884E-02        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.900"
 nebbfgs> steps:    901    -168.5019208        0.5412469462       13.41%  4.58             0.26991E-02        100.00    
 nebbfgs> steps:    902    -168.5023553        0.4602068032       13.09%  4.57             0.12921E-02        100.00    
 nebbfgs> steps:    903    -168.5058229        0.2527911809       13.12%  4.57             0.63391E-03        100.00    
 nebbfgs> steps:    904    -168.5194421        0.4622785757       13.68%  4.61             0.12609E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    905    -168.5239083        0.3072731272       13.64%  4.61             0.46141E-03        100.00    
 nebbfgs> steps:    906    -168.5488917        0.4875781042       14.07%  4.66             0.22058E-02        100.00    
 nebbfgs> steps:    907    -168.5484575        0.3054717839       14.21%  4.66             0.57477E-03        100.00    
 nebbfgs> steps:    908    -168.5653271        0.3944344405       15.07%  4.70             0.16720E-02        100.00    
 nebbfgs> steps:    909    -168.5969914        0.8304240327       16.59%  4.79             0.30817E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    910    -168.5847895        0.4762797967       15.66%  4.74             0.17126E-02        100.00    
 nebbfgs> steps:    911    -168.5901831        0.4468699280       15.50%  4.74             0.54938E-03        100.00    
 nebbfgs> steps:    912    -168.5951395        0.3153071058       15.41%  4.74             0.41240E-03        100.00    
 nebbfgs> steps:    913    -168.6179322        0.5547670096       15.60%  4.78             0.17049E-02        100.00    
 nebbfgs> steps:    914    -168.6145581        0.2838957950       15.34%  4.77             0.47529E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    915    -168.6210212        0.2353444267       15.23%  4.77             0.44526E-03        100.00    
 nebbfgs> steps:    916    -168.6536219        0.4000854614       14.92%  4.81             0.22453E-02        100.00    
 nebbfgs> steps:    917    -168.6698146        0.3881704114       14.80%  4.83             0.11228E-02        100.00    
 nebbfgs> steps:    918    -168.6949396        0.3219627888       14.54%  4.86             0.17598E-02        100.00    
 nebbfgs> steps:    919    -168.7171144        0.3805870966       14.33%  4.88             0.15464E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    920    -168.7258172        0.3080954783       14.15%  4.89             0.68755E-03        100.00    
 nebbfgs> steps:    921    -168.7478323        0.4022913988       13.73%  4.91             0.16952E-02        100.00    
 nebbfgs> steps:    922    -168.7442562        0.4667580648       13.30%  4.90             0.11817E-02        100.00    
 nebbfgs> steps:    923    -168.7006440        0.5061108231       13.20%  4.84             0.31992E-02        100.00    
 nebbfgs> steps:    924    -168.6956770        0.4667231636       13.11%  4.83             0.66011E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    925    -168.6896650        0.3036045712       13.13%  4.82             0.59769E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.925"
 nebbfgs> steps:    926    -168.7031645        0.3509771308       13.17%  4.84             0.11064E-02        100.00    
 nebbfgs> steps:    927    -168.6990372        0.1805017442       13.09%  4.83             0.41896E-03        100.00    
 nebbfgs> steps:    928    -168.7045160        0.2220249771       13.01%  4.84             0.39183E-03        100.00    
 nebbfgs> steps:    929    -168.7142639        0.2625169865       12.91%  4.86             0.68370E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    930    -168.7355883        0.4472568090       12.67%  4.90             0.15710E-02        100.00    
 nebbfgs> steps:    931    -168.7361898        0.3638060641       12.58%  4.90             0.44246E-03        100.00    
 nebbfgs> steps:    932    -168.7389232        0.3582077415       12.51%  4.91             0.65306E-03        100.00    
 nebbfgs> steps:    933    -168.7330585        0.4306356456       12.57%  4.90             0.21775E-02        100.00    
 nebbfgs> steps:    934    -168.7257789        0.4942984984       12.44%  4.88             0.71887E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    935    -168.7126352        0.5048034727       12.44%  4.85             0.10823E-02        100.00    
 nebbfgs> steps:    936    -168.6755776        0.4031900478       12.85%  4.76             0.27586E-02        100.00    
 nebbfgs> steps:    937    -168.6851099        0.3853313403       12.58%  4.77             0.95770E-03        100.00    
 nebbfgs> steps:    938    -168.6990458        0.3247324691       12.30%  4.80             0.13173E-02        100.00    
 nebbfgs> steps:    939    -168.7044320        0.2974605527       12.19%  4.81             0.50691E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    940    -168.7054580        0.2327353780       12.16%  4.81             0.38039E-03        100.00    
 nebbfgs> steps:    941    -168.7086293        0.1886901144       12.20%  4.83             0.32769E-03        100.00    
 nebbfgs> steps:    942    -168.7205435        0.3844758714       12.37%  4.87             0.11801E-02        100.00    
 nebbfgs> steps:    943    -168.7153197        0.2069666308       12.27%  4.85             0.58486E-03        100.00    
 nebbfgs> steps:    944    -168.7169662        0.2825738751       12.29%  4.86             0.30475E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    945    -168.7179220        0.1729178266       12.30%  4.86             0.19791E-03        100.00    
 nebbfgs> steps:    946    -168.7276730        0.5852317926       12.51%  4.90             0.12883E-02        100.00    
 nebbfgs> steps:    947    -168.7218503        0.2096134808       12.35%  4.88             0.75337E-03        100.00    
 nebbfgs> steps:    948    -168.7228957        0.2033958673       12.33%  4.88             0.21253E-03        100.00    
 nebbfgs> steps:    949    -168.7252160        0.1820064293       12.32%  4.89             0.32696E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    950    -168.7425829        0.5205624304       12.37%  4.96             0.25498E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.950"
 nebbfgs> steps:    951    -168.7358218        0.4159263006       12.30%  4.93             0.10651E-02        100.00    
 nebbfgs> steps:    952    -168.7302932        0.2432410298       12.24%  4.90             0.81986E-03        100.00    
 nebbfgs> steps:    953    -168.7336028        0.1473327033       12.23%  4.91             0.46504E-03        100.00    
 nebbfgs> steps:    954    -168.7489382        0.6016504403       12.27%  4.98             0.23262E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    955    -168.7401112        0.3345149814       12.19%  4.93             0.13878E-02        100.00    
 nebbfgs> steps:    956    -168.7376744        0.4768759943       12.11%  4.92             0.44879E-03        100.00    
 nebbfgs> steps:    957    -168.7332691        0.4799566068       12.09%  4.90             0.62561E-03        100.00    
 nebbfgs> steps:    958    -168.7031157        0.5303498460       12.61%  4.79             0.36887E-02        100.00    
 nebbfgs> steps:    959    -168.6649883        0.7173335894       13.15%  4.69             0.33140E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    960    -168.6445877        0.6659376934       13.33%  4.63             0.17303E-02        100.00    
 nebbfgs> steps:    961    -168.6251447        0.7248652243       13.62%  4.55             0.37680E-02        100.00    
 nebbfgs> steps:    962    -168.6044740        0.5169196359       13.73%  4.47             0.24653E-02        100.00    
 nebbfgs> steps:    963    -168.6019799        0.5796825848       12.93%  4.48             0.21490E-02        100.00    
 nebbfgs> steps:    964    -168.5984975        0.3983085636       12.72%  4.45             0.10213E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    965    -168.6037385        0.5208602131       11.83%  4.48             0.19167E-02        100.00    
 nebbfgs> steps:    966    -168.5995071        0.3019741034       11.82%  4.46             0.81697E-03        100.00    
 nebbfgs> steps:    967    -168.6004910        0.3784788328       11.34%  4.48             0.10067E-02        100.00    
 nebbfgs> steps:    968    -168.6043793        0.2802342665       11.05%  4.50             0.56591E-03        100.00    
 nebbfgs> steps:    969    -168.6184605         1.032889786       13.81%  4.73             0.67406E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    970    -168.6161612        0.4175827681       10.77%  4.54             0.51674E-02        100.00    
 nebbfgs> steps:    971    -168.5990285        0.6623952782       10.81%  4.51             0.18011E-02        100.00    
 nebbfgs> steps:    972    -168.6067848        0.3848842678       10.87%  4.50             0.69906E-03        100.00    
 nebbfgs> steps:    973    -168.6029773        0.9129199735       10.68%  4.58             0.28243E-02        100.00    
 nebbfgs> steps:    974    -168.6102194        0.3363808170       10.85%  4.51             0.22419E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    975    -168.6063052        0.5035051820       10.83%  4.51             0.86057E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.975"
 nebbfgs> steps:    976    -168.6096324        0.2503896752       10.85%  4.51             0.44946E-03        100.00    
 nebbfgs> steps:    977    -168.6131292        0.4594937600       10.79%  4.53             0.76646E-03        100.00    
 nebbfgs> steps:    978    -168.6119953        0.2150233532       10.81%  4.52             0.47774E-03        100.00    
 nebbfgs> steps:    979    -168.6125743        0.2018599151       10.78%  4.52             0.21738E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    980    -168.6159048        0.2762514085       10.68%  4.54             0.68072E-03        100.00    
 nebbfgs> steps:    981    -168.6236127        0.3534672196       10.57%  4.60             0.17002E-02        100.00    
 nebbfgs> steps:    982    -168.6328356        0.5444683251       10.54%  4.68             0.27198E-02        100.00    
 nebbfgs> steps:    983    -168.6293540        0.3467568695       10.50%  4.63             0.14136E-02        100.00    
 nebbfgs> steps:    984    -168.6271745        0.2265918450       10.49%  4.61             0.82858E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    985    -168.6295481        0.1700869250       10.51%  4.62             0.50420E-03        100.00    
 nebbfgs> steps:    986    -168.6451534        0.9148093100       11.19%  4.93             0.80874E-02        100.00    
 nebbfgs> steps:    987    -168.6369810        0.4914318059       10.48%  4.67             0.68909E-02        100.00    
 nebbfgs> steps:    988    -168.5834980        0.9984341163       10.63%  4.57             0.39075E-02        100.00    
 nebbfgs> steps:    989    -168.5902555        0.7491934244       10.87%  4.50             0.21559E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    990    -168.5627056        0.6999677274       11.62%  4.40             0.40891E-02        100.00    
 nebbfgs> steps:    991    -168.5469285        0.4322160767       12.30%  4.31             0.31549E-02        100.00    
 nebbfgs> steps:    992    -168.5679439        0.4567893294       11.61%  4.38             0.26294E-02        100.00    
 nebbfgs> steps:    993    -168.5823950        0.3158537528       11.07%  4.42             0.17004E-02        100.00    
 nebbfgs> steps:    994    -168.5964082         1.289212534       12.02%  4.85             0.10907E-01        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:    995    -168.5945322        0.4060998770       10.55%  4.48             0.90796E-02        100.00    
 nebbfgs> steps:    996    -168.5844382        0.6639687368       10.52%  4.47             0.16855E-02        100.00    
 nebbfgs> steps:    997    -168.5890858        0.3297096068       10.63%  4.45             0.90562E-03        100.00    
 nebbfgs> steps:    998    -168.5739750        0.9699328091       10.37%  4.54             0.34567E-02        100.00    
 nebbfgs> steps:    999    -168.5935258        0.3721257151       10.55%  4.46             0.25512E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1000    -168.5884516        0.5426629670       10.50%  4.46             0.10875E-02        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1000.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1000"
 nebbfgs> steps:   1001    -168.5936294        0.2638429678       10.52%  4.46             0.60181E-03        100.00    
 nebbfgs> steps:   1002    -168.5950035        0.5766662429       10.44%  4.49             0.12691E-02        100.00    
 nebbfgs> steps:   1003    -168.5960210        0.2545160663       10.48%  4.48             0.76942E-03        100.00    
 nebbfgs> steps:   1004    -168.5961007        0.2485461487       10.43%  4.48             0.34109E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1005    -168.5975096        0.2098832478       10.39%  4.49             0.27303E-03        100.00    
 nebbfgs> steps:   1006    -168.6082172        0.7483787009        9.88%  4.68             0.61236E-02        100.00    
 nebbfgs> steps:   1007    -168.6041421        0.3495720567       10.12%  4.53             0.43855E-02        100.00    
 nebbfgs> steps:   1008    -168.5953191        0.5487380014       10.16%  4.52             0.11789E-02        100.00    
 nebbfgs> steps:   1009    -168.5986954        0.3599790991       10.18%  4.51             0.59752E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1010    -168.5692910         1.081671953       10.18%  4.58             0.29085E-02        100.00    
 nebbfgs> steps:   1011    -168.5997265        0.3314456571       10.07%  4.51             0.24192E-02        100.00    
 nebbfgs> steps:   1012    -168.5967854        0.5149764556        9.96%  4.52             0.10118E-02        100.00    
 nebbfgs> steps:   1013    -168.5998018        0.2521184112       10.01%  4.51             0.52500E-03        100.00    
 nebbfgs> steps:   1014    -168.6005650        0.4267355307        9.98%  4.52             0.78117E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1015    -168.6017341        0.2113041919        9.95%  4.52             0.46246E-03        100.00    
 nebbfgs> steps:   1016    -168.6025912        0.2662176250        9.97%  4.53             0.37454E-03        100.00    
 nebbfgs> steps:   1017    -168.6038721        0.1957531235        9.98%  4.53             0.19326E-03        100.00    
 nebbfgs> steps:   1018    -168.6108656        0.4562031282       10.18%  4.59             0.14781E-02        100.00    
 nebbfgs> steps:   1019    -168.6094728        0.2592639745       10.02%  4.57             0.55767E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1020    -168.6103306        0.2002515035        9.95%  4.57             0.38727E-03        100.00    
 nebbfgs> steps:   1021    -168.6136972        0.1800283089        9.94%  4.59             0.60660E-03        100.00    
 nebbfgs> steps:   1022    -168.6332952         1.417802976       14.20%  5.38             0.16079E-01        100.00    
 nebbfgs> steps:   1023    -168.6409352        0.5649678488       10.05%  4.73             0.12711E-01        100.00    
 nebbfgs> steps:   1024    -168.5103662         1.107112736       12.61%  4.41             0.12214E-01        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1025    -168.5730353        0.4717072441       12.04%  4.40             0.31509E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1025"
 nebbfgs> steps:   1026    -168.5882759        0.5083976618       10.93%  4.45             0.28897E-02        100.00    
 nebbfgs> steps:   1027    -168.5825230        0.2627194223       11.44%  4.42             0.13977E-02        100.00    
 nebbfgs> steps:   1028    -168.5908089        0.4094506311       10.66%  4.46             0.15715E-02        100.00    
 nebbfgs> steps:   1029    -168.5936768        0.2102641243       10.43%  4.47             0.55692E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1030    -168.6000690        0.7375809922        9.68%  4.59             0.35761E-02        100.00    
 nebbfgs> steps:   1031    -168.5968721        0.2701166076        9.96%  4.50             0.27962E-02        100.00    
 nebbfgs> steps:   1032    -168.5959862        0.3462780998        9.83%  4.50             0.54114E-03        100.00    
 nebbfgs> steps:   1033    -168.5978882        0.2066718336        9.79%  4.51             0.31361E-03        100.00    
 nebbfgs> steps:   1034    -168.6019200        0.4422367121        9.56%  4.54             0.10816E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1035    -168.6003911        0.2150924177        9.65%  4.52             0.65207E-03        100.00    
 nebbfgs> steps:   1036    -168.6012548        0.1839590619        9.61%  4.53             0.25138E-03        100.00    
 nebbfgs> steps:   1037    -168.6052119        0.2728104327        9.81%  4.56             0.91967E-03        100.00    
 nebbfgs> steps:   1038    -168.6104875        0.3116496884       10.00%  4.60             0.12186E-02        100.00    
 nebbfgs> steps:   1039    -168.6180366        0.5249643427       10.49%  4.67             0.16564E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1040    -168.6165431        0.2735382184       10.10%  4.63             0.94127E-03        100.00    
 nebbfgs> steps:   1041    -168.6211961        0.4499497046       10.10%  4.65             0.69950E-03        100.00    
 nebbfgs> steps:   1042    -168.6228605        0.4289069915        9.86%  4.65             0.61893E-03        100.00    
 nebbfgs> steps:   1043    -168.6266924        0.4983129771        9.89%  4.65             0.19319E-02        100.00    
 nebbfgs> steps:   1044    -168.6265921        0.5349066700       10.42%  4.64             0.16047E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1045    -168.6215620        0.4141724773       10.31%  4.60             0.11601E-02        100.00    
 nebbfgs> steps:   1046    -168.6111765        0.3976699818       10.23%  4.56             0.16607E-02        100.00    
 nebbfgs> steps:   1047    -168.6123378        0.2387768223       10.13%  4.56             0.39448E-03        100.00    
 nebbfgs> steps:   1048    -168.6149464        0.3875128645        9.66%  4.59             0.10840E-02        100.00    
 nebbfgs> steps:   1049    -168.6132070        0.2150988341        9.75%  4.57             0.52471E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1050    -168.6129363        0.1859792236        9.66%  4.58             0.27296E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1050"
 nebbfgs> steps:   1051    -168.6140073        0.2088028876        9.37%  4.59             0.53477E-03        100.00    
 nebbfgs> steps:   1052    -168.6182705        0.4382367691        9.85%  4.67             0.18819E-02        100.00    
 nebbfgs> steps:   1053    -168.6187019        0.3117950415        9.58%  4.65             0.65786E-03        100.00    
 nebbfgs> steps:   1054    -168.6191448        0.1709152711        9.36%  4.63             0.44642E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1055    -168.6212130        0.1602465771        9.47%  4.65             0.48168E-03        100.00    
 nebbfgs> steps:   1056    -168.6387113        0.8228632823       12.67%  4.95             0.70074E-02        100.00    
 nebbfgs> steps:   1057    -168.6342580        0.5606277101        9.93%  4.73             0.51113E-02        100.00    
 nebbfgs> steps:   1058    -168.5671638        0.6746444957       12.82%  4.43             0.10312E-01        100.00    
 nebbfgs> steps:   1059    -168.5838598        0.4970776940       11.95%  4.44             0.26918E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1060    -168.5975231        0.4153603883       10.35%  4.51             0.30150E-02        100.00    
 nebbfgs> steps:   1061    -168.6010361        0.3406426461        9.83%  4.53             0.98315E-03        100.00    
 nebbfgs> steps:   1062    -168.6052264        0.2887609788        9.42%  4.57             0.10264E-02        100.00    
 nebbfgs> steps:   1063    -168.6081289         1.022350846       12.70%  4.90             0.81397E-02        100.00    
 nebbfgs> steps:   1064    -168.6073364        0.3947244832        9.10%  4.59             0.73759E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1065    -168.5859635        0.7154126876        9.50%  4.54             0.23747E-02        100.00    
 nebbfgs> steps:   1066    -168.5823799        0.6024559560       10.39%  4.48             0.16646E-02        100.00    
 nebbfgs> steps:   1067    -168.5440747        0.9385276721       10.84%  4.45             0.34866E-02        100.00    
 nebbfgs> steps:   1068    -168.5676366        0.4447324967       11.47%  4.39             0.21056E-02        100.00    
 nebbfgs> steps:   1069    -168.5605605        0.7492050969       10.31%  4.45             0.28641E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1070    -168.5703756        0.3605403665       10.83%  4.41             0.16521E-02        100.00    
 nebbfgs> steps:   1071    -168.5686557        0.4982285308       10.38%  4.42             0.12828E-02        100.00    
 nebbfgs> steps:   1072    -168.5731319        0.2864802730       10.22%  4.43             0.62007E-03        100.00    
 nebbfgs> steps:   1073    -168.5708664        0.5817992354        9.24%  4.48             0.19419E-02        100.00    
 nebbfgs> steps:   1074    -168.5758767        0.3129528238        9.44%  4.46             0.90776E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1075    -168.5734536        0.4394409099        9.19%  4.46             0.10413E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1075"
 nebbfgs> steps:   1076    -168.5766361        0.2523488920        9.24%  4.47             0.47131E-03        100.00    
 nebbfgs> steps:   1077    -168.5774132        0.4655838463        9.42%  4.50             0.11927E-02        100.00    
 nebbfgs> steps:   1078    -168.5792177        0.2719846245        9.51%  4.49             0.53243E-03        100.00    
 nebbfgs> steps:   1079    -168.5797830        0.4079717083        9.72%  4.50             0.80963E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1080    -168.5812188        0.2105808834        9.66%  4.50             0.30996E-03        100.00    
 nebbfgs> steps:   1081    -168.5832280        0.2884656385        9.70%  4.52             0.44589E-03        100.00    
 nebbfgs> steps:   1082    -168.5848142        0.2187514371        9.73%  4.52             0.26780E-03        100.00    
 nebbfgs> steps:   1083    -168.5984534        0.5280004985       10.72%  4.60             0.27429E-02        100.00    
 nebbfgs> steps:   1084    -168.5943135        0.3330691043       10.10%  4.56             0.13818E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1085    -168.5915969        0.3872073905        9.56%  4.53             0.10411E-02        100.00    
 nebbfgs> steps:   1086    -168.5897707        0.3765698618        9.17%  4.52             0.73640E-03        100.00    
 nebbfgs> steps:   1087    -168.5908582        0.3222526107        9.13%  4.51             0.84032E-03        100.00    
 nebbfgs> steps:   1088    -168.5935117        0.2528495819        9.18%  4.52             0.51082E-03        100.00    
 nebbfgs> steps:   1089    -168.5941942        0.1857524369        9.13%  4.52             0.20032E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1090    -168.5990656        0.4424241876        9.46%  4.56             0.14632E-02        100.00    
 nebbfgs> steps:   1091    -168.5981550        0.2087309171        9.03%  4.54             0.10365E-02        100.00    
 nebbfgs> steps:   1092    -168.6000551        0.2130217864        9.02%  4.55             0.36525E-03        100.00    
 nebbfgs> steps:   1093    -168.6036966        0.2585949504        8.96%  4.57             0.68671E-03        100.00    
 nebbfgs> steps:   1094    -168.6120904        0.3153213481        8.86%  4.62             0.17968E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1095    -168.6257253        0.5549268313        8.78%  4.74             0.41391E-02        100.00    
 nebbfgs> steps:   1096    -168.6177491        0.3824749714        8.80%  4.65             0.27394E-02        100.00    
 nebbfgs> steps:   1097    -168.6046814        0.5201762385        8.90%  4.59             0.25806E-02        100.00    
 nebbfgs> steps:   1098    -168.5851653        0.5415275888        9.16%  4.52             0.29287E-02        100.00    
 nebbfgs> steps:   1099    -168.5630401        0.5608488748        9.45%  4.44             0.29289E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1100    -168.5758159        0.3859456959        9.41%  4.45             0.17021E-02        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1100.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1100"
 nebbfgs> steps:   1101    -168.5899068        0.9475771096        9.52%  4.69             0.92308E-02        100.00    
 nebbfgs> steps:   1102    -168.5822257        0.4870562641        9.32%  4.47             0.70131E-02        100.00    
 nebbfgs> steps:   1103    -168.5493237        0.7672892527        9.19%  4.43             0.28811E-02        100.00    
 nebbfgs> steps:   1104    -168.5610624        0.4741507915        9.31%  4.40             0.11035E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1105    -168.5414619        0.9725548762        9.18%  4.47             0.37306E-02        100.00    
 nebbfgs> steps:   1106    -168.5601374        0.3640952991        9.32%  4.39             0.30981E-02        100.00    
 nebbfgs> steps:   1107    -168.5528932        0.5490002561        9.13%  4.39             0.13937E-02        100.00    
 nebbfgs> steps:   1108    -168.5602439        0.2625937594        9.22%  4.39             0.80074E-03        100.00    
 nebbfgs> steps:   1109    -168.5645444        0.4758819149        9.14%  4.42             0.12698E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1110    -168.5636924        0.2369493581        9.13%  4.41             0.70471E-03        100.00    
 nebbfgs> steps:   1111    -168.5640814        0.2390002116        9.03%  4.41             0.40137E-03        100.00    
 nebbfgs> steps:   1112    -168.5667491        0.2389818579        8.88%  4.43             0.63199E-03        100.00    
 nebbfgs> steps:   1113    -168.5795281        0.8421520764        8.78%  4.75             0.90155E-02        100.00    
 nebbfgs> steps:   1114    -168.5791333        0.4451420699        8.14%  4.52             0.65032E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1115    -168.5615963        0.6128644287        8.60%  4.44             0.30976E-02        100.00    
 nebbfgs> steps:   1116    -168.5580869        0.4657190854        9.00%  4.40             0.13852E-02        100.00    
 nebbfgs> steps:   1117    -168.5449869        0.7728942615        9.05%  4.42             0.22411E-02        100.00    
 nebbfgs> steps:   1118    -168.5579466        0.3573177349        9.18%  4.39             0.13407E-02        100.00    
 nebbfgs> steps:   1119    -168.5492531        0.7320966763        8.62%  4.44             0.21157E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1120    -168.5599521        0.3145679557        9.01%  4.40             0.13180E-02        100.00    
 nebbfgs> steps:   1121    -168.5590100        0.4680889071        8.94%  4.41             0.96309E-03        100.00    
 nebbfgs> steps:   1122    -168.5618135        0.2522233625        8.93%  4.41             0.48393E-03        100.00    
 nebbfgs> steps:   1123    -168.5625504        0.4457770486        8.67%  4.44             0.98537E-03        100.00    
 nebbfgs> steps:   1124    -168.5635784        0.2423916462        8.76%  4.43             0.40837E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1125    -168.5640566        0.2532084242        8.71%  4.44             0.58531E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1125"
 nebbfgs> steps:   1126    -168.5649983        0.2432968977        8.61%  4.45             0.59778E-03        100.00    
 nebbfgs> steps:   1127    -168.5641425        0.6706198467        8.78%  4.65             0.62845E-02        100.00    
 nebbfgs> steps:   1128    -168.5700714        0.3400913258        8.11%  4.51             0.46386E-02        100.00    
 nebbfgs> steps:   1129    -168.5661813        0.5427108389        7.99%  4.49             0.14321E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1130    -168.5680492        0.3829384729        8.07%  4.48             0.68448E-03        100.00    
 nebbfgs> steps:   1131    -168.5526533        0.7777033044        8.03%  4.50             0.20798E-02        100.00    
 nebbfgs> steps:   1132    -168.5680762        0.3400542114        8.13%  4.47             0.16076E-02        100.00    
 nebbfgs> steps:   1133    -168.5628802        0.5571967843        8.02%  4.47             0.12662E-02        100.00    
 nebbfgs> steps:   1134    -168.5683413        0.2601214453        8.11%  4.47             0.72709E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1135    -168.5678084        0.4324723812        8.04%  4.48             0.85616E-03        100.00    
 nebbfgs> steps:   1136    -168.5697577        0.2152656564        8.04%  4.47             0.50521E-03        100.00    
 nebbfgs> steps:   1137    -168.5707613        0.2663609610        8.01%  4.48             0.37467E-03        100.00    
 nebbfgs> steps:   1138    -168.5718257        0.1926718240        8.03%  4.49             0.19298E-03        100.00    
 nebbfgs> steps:   1139    -168.5764638        0.3492273223        8.22%  4.52             0.94113E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1140    -168.5773856        0.2497423124        8.21%  4.52             0.21062E-03        100.00    
 nebbfgs> steps:   1141    -168.5834421        0.4397322355        8.63%  4.57             0.15037E-02        100.00    
 nebbfgs> steps:   1142    -168.5831994        0.2497151338        8.47%  4.56             0.45136E-03        100.00    
 nebbfgs> steps:   1143    -168.5856544        0.2209036755        8.57%  4.57             0.43429E-03        100.00    
 nebbfgs> steps:   1144    -168.5908774        0.2612460421        8.88%  4.60             0.84864E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1145    -168.6274205        0.7723933523       11.89%  4.91             0.69824E-02        100.00    
 nebbfgs> steps:   1146    -168.6177994        0.6429105337       10.07%  4.74             0.37587E-02        100.00    
 nebbfgs> steps:   1147    -168.5466494        0.5695988901        9.14%  4.43             0.11464E-01        100.00    
 nebbfgs> steps:   1148    -168.5616323        0.5842941084        8.82%  4.44             0.30465E-02        100.00    
 nebbfgs> steps:   1149    -168.5767086        0.3785527950        8.52%  4.47             0.23112E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1150    -168.5884244        0.4284591925        8.29%  4.54             0.25507E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1150"
 nebbfgs> steps:   1151    -168.5892288        0.2583973967        8.22%  4.53             0.49849E-03        100.00    
 nebbfgs> steps:   1152    -168.5970513        0.4467581301        8.88%  4.59             0.16149E-02        100.00    
 nebbfgs> steps:   1153    -168.5945705        0.2855278846        8.57%  4.56             0.93238E-03        100.00    
 nebbfgs> steps:   1154    -168.5972783        0.2206087882        8.71%  4.58             0.50600E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1155    -168.6033147        0.2660618571        9.16%  4.62             0.99518E-03        100.00    
 nebbfgs> steps:   1156    -168.6323163        0.9088932646       12.37%  4.88             0.59125E-02        100.00    
 nebbfgs> steps:   1157    -168.6175911        0.4460789789        9.71%  4.68             0.45474E-02        100.00    
 nebbfgs> steps:   1158    -168.6048754        0.6557463755        8.67%  4.61             0.24551E-02        100.00    
 nebbfgs> steps:   1159    -168.5335312         1.080871775        8.62%  4.51             0.69156E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1160    -168.5840761        0.6464515512        8.37%  4.52             0.35932E-02        100.00    
 nebbfgs> steps:   1161    -168.5959832        0.5107119668        8.30%  4.51             0.13998E-02        100.00    
 nebbfgs> steps:   1162    -168.5971230        0.3305690223        8.22%  4.50             0.67761E-03        100.00    
 nebbfgs> steps:   1163    -168.6012669        0.4908744654        7.98%  4.54             0.14679E-02        100.00    
 nebbfgs> steps:   1164    -168.5975759        0.2987604629        7.90%  4.51             0.11811E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1165    -168.5992380        0.2432442295        7.78%  4.52             0.40768E-03        100.00    
 nebbfgs> steps:   1166    -168.6021231        0.2366332126        7.67%  4.53             0.49070E-03        100.00    
 nebbfgs> steps:   1167    -168.6292791        0.5509304737       10.01%  4.76             0.56190E-02        100.00    
 nebbfgs> steps:   1168    -168.6241389        0.4373351657        9.18%  4.67             0.22241E-02        100.00    
 nebbfgs> steps:   1169    -168.6190679        0.3501400132        8.60%  4.61             0.15689E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1170    -168.6219882        0.1989065839        8.74%  4.63             0.44761E-03        100.00    
 nebbfgs> steps:   1171    -168.6171244         1.331040029       11.95%  4.94             0.71177E-02        100.00    
 nebbfgs> steps:   1172    -168.6306513        0.4108533460        8.93%  4.66             0.63383E-02        100.00    
 nebbfgs> steps:   1173    -168.6182651        0.7055894083        8.48%  4.63             0.18209E-02        100.00    
 nebbfgs> steps:   1174    -168.6171747        0.5868500176        8.14%  4.60             0.98357E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1175    -168.6051693        0.5982668861        8.40%  4.54             0.22582E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1175"
 nebbfgs> steps:   1176    -168.6042250        0.3602862795        8.32%  4.51             0.12239E-02        100.00    
 nebbfgs> steps:   1177    -168.6078098        0.4081217836        7.87%  4.53             0.10626E-02        100.00    
 nebbfgs> steps:   1178    -168.6128676        0.3116622519        7.61%  4.55             0.83297E-03        100.00    
 nebbfgs> steps:   1179    -168.6238876        0.5533069874        8.52%  4.65             0.26356E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1180    -168.6183846        0.2477845729        7.86%  4.58             0.16622E-02        100.00    
 nebbfgs> steps:   1181    -168.6216229        0.3102879289        8.15%  4.61             0.72497E-03        100.00    
 nebbfgs> steps:   1182    -168.6261544        0.2600741525        8.52%  4.64             0.77058E-03        100.00    
 nebbfgs> steps:   1183    -168.6345719         1.596495215       14.74%  5.17             0.10812E-01        100.00    
 nebbfgs> steps:   1184    -168.6368189        0.4653102693        8.95%  4.69             0.98795E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1185    -168.6108510        0.9250255771        9.18%  4.64             0.26978E-02        100.00    
 nebbfgs> steps:   1186    -168.6108653        0.7563821836        8.49%  4.58             0.16941E-02        100.00    
 nebbfgs> steps:   1187    -168.5650590        0.8201230377        8.72%  4.45             0.47843E-02        100.00    
 nebbfgs> steps:   1188    -168.5648147        0.4851535141        9.31%  4.36             0.27322E-02        100.00    
 nebbfgs> steps:   1189    -168.5650460        0.5808860182        8.76%  4.38             0.19746E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1190    -168.5715327        0.3416655558        8.73%  4.37             0.84004E-03        100.00    
 nebbfgs> steps:   1191    -168.5703670        0.7670358540        7.79%  4.46             0.31174E-02        100.00    
 nebbfgs> steps:   1192    -168.5764858        0.3205556977        8.29%  4.39             0.19978E-02        100.00    
 nebbfgs> steps:   1193    -168.5759073        0.3974122049        8.06%  4.41             0.96247E-03        100.00    
 nebbfgs> steps:   1194    -168.5803234        0.2602203177        7.91%  4.42             0.54666E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1195    -168.5856319        0.7297936191        7.59%  4.53             0.32611E-02        100.00    
 nebbfgs> steps:   1196    -168.5849159        0.3210879607        7.52%  4.45             0.22601E-02        100.00    
 nebbfgs> steps:   1197    -168.5835229        0.4043230522        7.39%  4.45             0.76266E-03        100.00    
 nebbfgs> steps:   1198    -168.5863630        0.2276479551        7.36%  4.46             0.42646E-03        100.00    
 nebbfgs> steps:   1199    -168.5904530        0.3710832666        7.38%  4.49             0.86368E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1200    -168.5912208        0.2631628980        7.37%  4.49             0.25378E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1200.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1200"
 nebbfgs> steps:   1201    -168.5953403        0.3606215174        7.71%  4.53             0.11679E-02        100.00    
 nebbfgs> steps:   1202    -168.5978518        0.2709616967        7.85%  4.54             0.31761E-03        100.00    
 nebbfgs> steps:   1203    -168.6042168         1.069103594       10.95%  4.77             0.57710E-02        100.00    
 nebbfgs> steps:   1204    -168.6085749        0.4616311643        8.43%  4.58             0.44382E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1205    -168.5959494        0.6882889218        8.05%  4.53             0.18057E-02        100.00    
 nebbfgs> steps:   1206    -168.5921029        0.6095832361        7.43%  4.50             0.10927E-02        100.00    
 nebbfgs> steps:   1207    -168.5688621        0.7169540080        7.69%  4.46             0.27015E-02        100.00    
 nebbfgs> steps:   1208    -168.5811648        0.3772738955        7.98%  4.42             0.14982E-02        100.00    
 nebbfgs> steps:   1209    -168.5794610        0.5203123594        7.67%  4.45             0.16760E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1210    -168.5834939        0.2941708587        7.90%  4.43             0.90254E-03        100.00    
 nebbfgs> steps:   1211    -168.5832122        0.4426222995        7.71%  4.45             0.12081E-02        100.00    
 nebbfgs> steps:   1212    -168.5874072        0.2758104188        7.72%  4.45             0.62063E-03        100.00    
 nebbfgs> steps:   1213    -168.5858260        0.4572733238        7.37%  4.49             0.15380E-02        100.00    
 nebbfgs> steps:   1214    -168.5908360        0.3121488238        7.44%  4.49             0.64985E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1215    -168.5872032        0.5138727918        7.28%  4.51             0.16559E-02        100.00    
 nebbfgs> steps:   1216    -168.5929788        0.2900441388        7.30%  4.51             0.70331E-03        100.00    
 nebbfgs> steps:   1217    -168.5892584        0.4937537845        7.10%  4.53             0.14189E-02        100.00    
 nebbfgs> steps:   1218    -168.5939315        0.2684155749        7.19%  4.53             0.72423E-03        100.00    
 nebbfgs> steps:   1219    -168.5930082        0.4144592849        7.11%  4.54             0.10143E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1220    -168.5951088        0.2285976518        7.12%  4.54             0.46647E-03        100.00    
 nebbfgs> steps:   1221    -168.5955068        0.2813562130        7.05%  4.55             0.59023E-03        100.00    
 nebbfgs> steps:   1222    -168.5966030        0.2329802288        7.02%  4.56             0.33224E-03        100.00    
 nebbfgs> steps:   1223    -168.5991725        0.2871733746        6.87%  4.59             0.13036E-02        100.00    
 nebbfgs> steps:   1224    -168.6017033        0.3790388126        6.84%  4.63             0.14437E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1225    -168.6038207        0.3521111934        6.91%  4.66             0.11957E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1225"
 nebbfgs> steps:   1226    -168.6058648        0.3942734646        7.14%  4.70             0.16770E-02        100.00    
 nebbfgs> steps:   1227    -168.6067150        0.3741039323        7.17%  4.70             0.32249E-03        100.00    
 nebbfgs> steps:   1228    -168.6079192        0.3605919291        7.19%  4.69             0.85976E-03        100.00    
 nebbfgs> steps:   1229    -168.6089308        0.4444846936        7.44%  4.69             0.24042E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1230    -168.6102018        0.6148210341        8.09%  4.72             0.21311E-02        100.00    
 nebbfgs> steps:   1231    -168.6122304        0.5007708720        7.94%  4.70             0.56334E-03        100.00    
 nebbfgs> steps:   1232    -168.6152040        0.4827261045        8.58%  4.69             0.18944E-02        100.00    
 nebbfgs> steps:   1233    -168.6167180        0.4462115507        9.11%  4.68             0.18856E-02        100.00    
 nebbfgs> steps:   1234    -168.6213364        0.4445129074        9.69%  4.68             0.13416E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1235    -168.6251020        0.4262569059       10.20%  4.69             0.13345E-02        100.00    
 nebbfgs> steps:   1236    -168.6323594        0.4898890448       11.32%  4.72             0.26785E-02        100.00    
 nebbfgs> steps:   1237    -168.6441866        0.9352498446       12.64%  4.76             0.35240E-02        100.00    
 nebbfgs> steps:   1238    -168.6449772        0.5821226469       11.24%  4.71             0.23221E-02        100.00    
 nebbfgs> steps:   1239    -168.6463600        0.7781562471       10.14%  4.70             0.22487E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1240    -168.6412721        0.7101481397        8.64%  4.68             0.25372E-02        100.00    
 nebbfgs> steps:   1241    -168.6338210        0.6667536670        7.75%  4.63             0.29914E-02        100.00    
 nebbfgs> steps:   1242    -168.6339699        0.4139901076        7.75%  4.59             0.12508E-02        100.00    
 nebbfgs> steps:   1243    -168.6337464        0.4878215331        7.30%  4.60             0.18658E-02        100.00    
 nebbfgs> steps:   1244    -168.6348039        0.2514889262        7.26%  4.59             0.59826E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1245    -168.6367894        0.2955243439        7.06%  4.60             0.41916E-03        100.00    
 nebbfgs> steps:   1246    -168.6382868        0.2274629414        7.01%  4.61             0.22341E-03        100.00    
 nebbfgs> steps:   1247    -168.6458253        0.8658603911        8.73%  4.75             0.31475E-02        100.00    
 nebbfgs> steps:   1248    -168.6430877        0.2628242710        7.19%  4.64             0.24977E-02        100.00    
 nebbfgs> steps:   1249    -168.6445569        0.3103755247        7.17%  4.65             0.40701E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1250    -168.6457734        0.2445380959        7.25%  4.66             0.20569E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1250"
 nebbfgs> steps:   1251    -168.6521553        0.4435154837        7.78%  4.71             0.11852E-02        100.00    
 nebbfgs> steps:   1252    -168.6527867        0.3315347457        7.69%  4.70             0.41478E-03        100.00    
 nebbfgs> steps:   1253    -168.6558214        0.2575827414        7.74%  4.71             0.52034E-03        100.00    
 nebbfgs> steps:   1254    -168.6624376        0.2595173579        8.11%  4.75             0.89100E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1255    -168.6959859         1.705308742       15.12%  5.35             0.10809E-01        100.00    
 nebbfgs> steps:   1256    -168.6759358        0.4286807311        8.42%  4.80             0.96734E-02        100.00    
 nebbfgs> steps:   1257    -168.6555854        0.9575774667        8.16%  4.78             0.18673E-02        100.00    
 nebbfgs> steps:   1258    -168.6410042        0.8708510078        7.43%  4.70             0.18508E-02        100.00    
 nebbfgs> steps:   1259    -168.5666658         1.012831721        9.57%  4.50             0.74557E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1260    -168.6012035        0.4424664427        8.93%  4.46             0.20944E-02        100.00    
 nebbfgs> steps:   1261    -168.6150338        0.6492991349        6.94%  4.55             0.38411E-02        100.00    
 nebbfgs> steps:   1262    -168.6229683        0.3743019834        6.90%  4.54             0.90223E-03        100.00    
 nebbfgs> steps:   1263    -168.6325488        0.5414552449        7.09%  4.61             0.23253E-02        100.00    
 nebbfgs> steps:   1264    -168.6367915        0.3499313808        7.19%  4.60             0.62428E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1265    -168.6418615        0.4006273917        7.66%  4.64             0.10727E-02        100.00    
 nebbfgs> steps:   1266    -168.6475079        0.3153745883        8.06%  4.66             0.67331E-03        100.00    
 nebbfgs> steps:   1267    -168.6708159         1.143826815       12.55%  4.90             0.54945E-02        100.00    
 nebbfgs> steps:   1268    -168.6577743        0.4793235165        8.52%  4.69             0.45615E-02        100.00    
 nebbfgs> steps:   1269    -168.6519474        0.7353726351        8.48%  4.67             0.16715E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1270    -168.6539853        0.4378936455        8.08%  4.65             0.73143E-03        100.00    
 nebbfgs> steps:   1271    -168.6462991        0.8895065136        8.40%  4.69             0.20765E-02        100.00    
 nebbfgs> steps:   1272    -168.6555731        0.4008217010        7.98%  4.64             0.14869E-02        100.00    
 nebbfgs> steps:   1273    -168.6518178        0.6742815278        8.12%  4.65             0.12544E-02        100.00    
 nebbfgs> steps:   1274    -168.6565714        0.2793138952        7.97%  4.64             0.70629E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1275    -168.6578020        0.4783619524        8.01%  4.65             0.78464E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1275"
 nebbfgs> steps:   1276    -168.6591670        0.2218664194        8.01%  4.65             0.48885E-03        100.00    
 nebbfgs> steps:   1277    -168.6610789        0.2290818952        8.06%  4.65             0.24000E-03        100.00    
 nebbfgs> steps:   1278    -168.6650092        0.2373024343        8.15%  4.67             0.33524E-03        100.00    
 nebbfgs> steps:   1279    -168.7214963        0.8890417718       10.04%  4.94             0.60266E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1280    -168.6904601        0.5566229952        8.60%  4.75             0.39747E-02        100.00    
 nebbfgs> steps:   1281    -168.6639355        0.4816088754        7.53%  4.64             0.26244E-02        100.00    
 nebbfgs> steps:   1282    -168.6627794        0.2665063621        7.34%  4.63             0.39380E-03        100.00    
 nebbfgs> steps:   1283    -168.6774299        0.7406682869        7.76%  4.71             0.20506E-02        100.00    
 nebbfgs> steps:   1284    -168.6686615        0.3078744966        7.33%  4.65             0.15031E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1285    -168.6683035        0.4016598858        7.31%  4.66             0.45973E-03        100.00    
 nebbfgs> steps:   1286    -168.6706054        0.1930029835        7.32%  4.66             0.29040E-03        100.00    
 nebbfgs> steps:   1287    -168.6762114        0.3781568324        7.44%  4.68             0.59193E-03        100.00    
 nebbfgs> steps:   1288    -168.6755894        0.2211694766        7.38%  4.68             0.21398E-03        100.00    
 nebbfgs> steps:   1289    -168.6785009        0.2229339785        7.37%  4.69             0.36798E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1290    -168.6838950        0.2734377768        7.40%  4.72             0.54754E-03        100.00    
 nebbfgs> steps:   1291    -168.7029079        0.4195485516        7.62%  4.80             0.20169E-02        100.00    
 nebbfgs> steps:   1292    -168.7087032        0.4890721572        7.86%  4.82             0.81542E-03        100.00    
 nebbfgs> steps:   1293    -168.6974927        0.4632140344        7.81%  4.77             0.14736E-02        100.00    
 nebbfgs> steps:   1294    -168.6821311        0.4598891751        8.01%  4.70             0.19693E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1295    -168.6827314        0.3510161478        7.93%  4.70             0.57754E-03        100.00    
 nebbfgs> steps:   1296    -168.6926797        0.2694358628        7.85%  4.73             0.10055E-02        100.00    
 nebbfgs> steps:   1297    -168.7313342         1.146836301        9.06%  5.18             0.98754E-02        100.00    
 nebbfgs> steps:   1298    -168.7064551        0.3960339773        7.79%  4.78             0.87746E-02        100.00    
 nebbfgs> steps:   1299    -168.6657658         1.028941285        8.49%  4.73             0.31189E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1300    -168.6705177        0.7420045291        8.34%  4.68             0.13956E-02        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1300.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1300"
 nebbfgs> steps:   1301    -168.6060685         1.281478999        7.50%  4.68             0.41874E-02        100.00    
 nebbfgs> steps:   1302    -168.6460145        0.6909302833        8.10%  4.58             0.35631E-02        100.00    
 nebbfgs> steps:   1303    -168.6417927        0.7806796655        7.56%  4.58             0.23380E-02        100.00    
 nebbfgs> steps:   1304    -168.6517658        0.4316082477        7.73%  4.55             0.10943E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1305    -168.6492997        0.7317515113        7.26%  4.59             0.21976E-02        100.00    
 nebbfgs> steps:   1306    -168.6543480        0.4230822861        7.48%  4.56             0.10643E-02        100.00    
 nebbfgs> steps:   1307    -168.6449647        0.5947832355        7.25%  4.55             0.13927E-02        100.00    
 nebbfgs> steps:   1308    -168.6515858        0.3397215015        7.28%  4.55             0.69117E-03        100.00    
 nebbfgs> steps:   1309    -168.6493841        0.5843846974        6.95%  4.57             0.14380E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1310    -168.6525173        0.3358969770        7.03%  4.56             0.72475E-03        100.00    
 nebbfgs> steps:   1311    -168.6457749        0.5299240267        6.80%  4.56             0.10605E-02        100.00    
 nebbfgs> steps:   1312    -168.6507643        0.2648118431        6.85%  4.56             0.57519E-03        100.00    
 nebbfgs> steps:   1313    -168.6518852        0.4119920462        6.69%  4.57             0.73243E-03        100.00    
 nebbfgs> steps:   1314    -168.6519555        0.2338116478        6.68%  4.57             0.39229E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1315    -168.6516000        0.2691553661        6.52%  4.58             0.36366E-03        100.00    
 nebbfgs> steps:   1316    -168.6524303        0.2123775761        6.44%  4.58             0.20908E-03        100.00    
 nebbfgs> steps:   1317    -168.6565394        0.5153637393        6.04%  4.65             0.22147E-02        100.00    
 nebbfgs> steps:   1318    -168.6554299        0.2983767032        5.79%  4.63             0.77802E-03        100.00    
 nebbfgs> steps:   1319    -168.6551071        0.2459894418        5.82%  4.63             0.34982E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1320    -168.6560706        0.2138485460        5.89%  4.64             0.45174E-03        100.00    
 nebbfgs> steps:   1321    -168.6530540        0.9892821612       10.54%  5.03             0.94891E-02        100.00    
 nebbfgs> steps:   1322    -168.6642216        0.4490618064        6.64%  4.71             0.79789E-02        100.00    
 nebbfgs> steps:   1323    -168.6371883        0.9228829372        6.27%  4.63             0.35147E-02        100.00    
 nebbfgs> steps:   1324    -168.6352158        0.8022009438        7.57%  4.56             0.23791E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1325    -168.5984088        0.9141104685        8.59%  4.46             0.47468E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1325"
 nebbfgs> steps:   1326    -168.6227461        0.4182901845        9.06%  4.42             0.18416E-02        100.00    
 nebbfgs> steps:   1327    -168.6087083        0.9930145725        6.31%  4.56             0.54396E-02        100.00    
 nebbfgs> steps:   1328    -168.6316485        0.4065684002        7.41%  4.46             0.30500E-02        100.00    
 nebbfgs> steps:   1329    -168.6274690        0.5973662867        6.66%  4.48             0.16422E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1330    -168.6339581        0.2864879774        6.73%  4.48             0.76375E-03        100.00    
 nebbfgs> steps:   1331    -168.6329276        0.6378238603        6.20%  4.53             0.19769E-02        100.00    
 nebbfgs> steps:   1332    -168.6358167        0.2820691028        6.39%  4.50             0.11045E-02        100.00    
 nebbfgs> steps:   1333    -168.6356287        0.3062056419        6.27%  4.51             0.58644E-03        100.00    
 nebbfgs> steps:   1334    -168.6372678        0.2323397967        6.16%  4.52             0.47244E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1335    -168.6310573        0.9378278872        8.55%  4.74             0.66649E-02        100.00    
 nebbfgs> steps:   1336    -168.6409750        0.3833956429        5.94%  4.56             0.53948E-02        100.00    
 nebbfgs> steps:   1337    -168.6337614        0.6660256885        5.91%  4.55             0.15319E-02        100.00    
 nebbfgs> steps:   1338    -168.6388653        0.3637747271        5.84%  4.54             0.63739E-03        100.00    
 nebbfgs> steps:   1339    -168.6151983         1.012169085        6.32%  4.61             0.29543E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1340    -168.6403642        0.3599728616        5.83%  4.55             0.23796E-02        100.00    
 nebbfgs> steps:   1341    -168.6378896        0.5337571655        5.85%  4.54             0.94771E-03        100.00    
 nebbfgs> steps:   1342    -168.6407851        0.2377502435        5.83%  4.54             0.50525E-03        100.00    
 nebbfgs> steps:   1343    -168.6419035        0.4383595982        5.93%  4.56             0.67352E-03        100.00    
 nebbfgs> steps:   1344    -168.6423246        0.2131675198        5.91%  4.55             0.41609E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1345    -168.6434276        0.2030800344        5.97%  4.56             0.15504E-03        100.00    
 nebbfgs> steps:   1346    -168.6507443        0.3232088704        6.40%  4.60             0.10345E-02        100.00    
 nebbfgs> steps:   1347    -168.6575006        0.3447233838        6.85%  4.64             0.10161E-02        100.00    
 nebbfgs> steps:   1348    -168.6871372         1.492445646       13.20%  5.20             0.11887E-01        100.00    
 nebbfgs> steps:   1349    -168.6718903        0.3262374935        7.33%  4.70             0.10400E-01        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1350    -168.6749875        0.7120222198        7.53%  4.73             0.12804E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1350"
 nebbfgs> steps:   1351    -168.6729425        0.4036123291        7.23%  4.69             0.84435E-03        100.00    
 nebbfgs> steps:   1352    -168.6655271        0.7770699088        7.61%  4.71             0.16904E-02        100.00    
 nebbfgs> steps:   1353    -168.6707447        0.4045594412        7.26%  4.67             0.11833E-02        100.00    
 nebbfgs> steps:   1354    -168.6680193        0.6317332971        7.20%  4.68             0.16672E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1355    -168.6721627        0.3318321413        7.31%  4.67             0.89508E-03        100.00    
 nebbfgs> steps:   1356    -168.6688566        0.5239573918        7.54%  4.68             0.12307E-02        100.00    
 nebbfgs> steps:   1357    -168.6736130        0.2967720168        7.51%  4.67             0.67803E-03        100.00    
 nebbfgs> steps:   1358    -168.6742817        0.4840213070        7.47%  4.68             0.97944E-03        100.00    
 nebbfgs> steps:   1359    -168.6765945        0.2474911862        7.59%  4.68             0.58851E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1360    -168.6778570        0.3312015365        7.74%  4.69             0.53384E-03        100.00    
 nebbfgs> steps:   1361    -168.6794681        0.2142256819        7.75%  4.69             0.25522E-03        100.00    
 nebbfgs> steps:   1362    -168.6835433        0.2588176918        7.85%  4.70             0.44524E-03        100.00    
 nebbfgs> steps:   1363    -168.6884864        0.2710804407        8.08%  4.72             0.47410E-03        100.00    
 nebbfgs> steps:   1364    -168.7594444         1.322204023       13.23%  5.14             0.98621E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1365    -168.7119341        0.4001537891        8.70%  4.78             0.80467E-02        100.00    
 nebbfgs> steps:   1366    -168.6986484        0.8625299415        8.14%  4.77             0.16754E-02        100.00    
 nebbfgs> steps:   1367    -168.6661882        0.8896544853        6.90%  4.69             0.24283E-02        100.00    
 nebbfgs> steps:   1368    -168.5808531        0.8874965284        7.13%  4.47             0.69682E-02        100.00    
 nebbfgs> steps:   1369    -168.5708782        0.4684099456        8.00%  4.38             0.32704E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1370    -168.5964220        0.3993411422        7.40%  4.42             0.24548E-02        100.00    
 nebbfgs> steps:   1371    -168.6210331        0.3223895533        6.69%  4.48             0.21213E-02        100.00    
 nebbfgs> steps:   1372    -168.6863340        0.8999509036        8.06%  4.78             0.76557E-02        100.00    
 nebbfgs> steps:   1373    -168.6290437        0.3996998209        6.15%  4.52             0.66693E-02        100.00    
 nebbfgs> steps:   1374    -168.6182888        0.6863129545        6.08%  4.51             0.15500E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1375    -168.6233787        0.3758553529        6.19%  4.50             0.82619E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1375"
 nebbfgs> steps:   1376    -168.5872653         1.363626776        5.98%  4.63             0.41227E-02        100.00    
 nebbfgs> steps:   1377    -168.6293217        0.3909594536        6.01%  4.51             0.32862E-02        100.00    
 nebbfgs> steps:   1378    -168.6230938        0.5231657933        5.96%  4.51             0.10593E-02        100.00    
 nebbfgs> steps:   1379    -168.6290103        0.2424198166        5.94%  4.51             0.56785E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1380    -168.6343479        0.4876681943        5.88%  4.54             0.88175E-03        100.00    
 nebbfgs> steps:   1381    -168.6329868        0.2353924193        5.93%  4.53             0.50284E-03        100.00    
 nebbfgs> steps:   1382    -168.6338964        0.2158171710        5.96%  4.53             0.24374E-03        100.00    
 nebbfgs> steps:   1383    -168.6379463        0.2452515726        6.21%  4.55             0.51980E-03        100.00    
 nebbfgs> steps:   1384    -168.6705738        0.7759501053        9.16%  4.78             0.52314E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1385    -168.6568454        0.3835675884        7.15%  4.64             0.32005E-02        100.00    
 nebbfgs> steps:   1386    -168.6566171        0.4494283763        6.99%  4.63             0.69981E-03        100.00    
 nebbfgs> steps:   1387    -168.6567352        0.2493725662        6.88%  4.62             0.26694E-03        100.00    
 nebbfgs> steps:   1388    -168.6602010        0.7441735617        7.59%  4.68             0.16247E-02        100.00    
 nebbfgs> steps:   1389    -168.6604474        0.2943141161        6.92%  4.64             0.12647E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1390    -168.6617458        0.3710955993        6.82%  4.64             0.57654E-03        100.00    
 nebbfgs> steps:   1391    -168.6631949        0.2123886675        6.86%  4.65             0.25515E-03        100.00    
 nebbfgs> steps:   1392    -168.6670281        0.3655196031        7.05%  4.67             0.61206E-03        100.00    
 nebbfgs> steps:   1393    -168.6682194        0.2279478782        6.97%  4.67             0.26185E-03        100.00    
 nebbfgs> steps:   1394    -168.6738067        0.2122392801        6.97%  4.69             0.69092E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1395    -168.6892993        0.4700306344        7.19%  4.76             0.20381E-02        100.00    
 nebbfgs> steps:   1396    -168.6901548        0.3374946618        7.11%  4.75             0.37609E-03        100.00    
 nebbfgs> steps:   1397    -168.6961888        0.3188761661        7.19%  4.77             0.77729E-03        100.00    
 nebbfgs> steps:   1398    -168.7037862        0.3469017407        7.33%  4.79             0.90174E-03        100.00    
 nebbfgs> steps:   1399    -168.7092608        0.4047543404        7.46%  4.80             0.10530E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1400    -168.7079998        0.3129127085        7.42%  4.79             0.47761E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1400.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1400"
 nebbfgs> steps:   1401    -168.7082025        0.2956866216        7.44%  4.79             0.55641E-03        100.00    
 nebbfgs> steps:   1402    -168.7101127        0.2666047018        7.54%  4.79             0.44157E-03        100.00    
 nebbfgs> steps:   1403    -168.7213768        0.3979097090        8.33%  4.84             0.20447E-02        100.00    
 nebbfgs> steps:   1404    -168.7264313        0.4142893598        8.36%  4.85             0.71143E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1405    -168.7297060        0.3237847137        8.27%  4.86             0.72446E-03        100.00    
 nebbfgs> steps:   1406    -168.7341148        0.3213815469        8.40%  4.87             0.56578E-03        100.00    
 nebbfgs> steps:   1407    -168.7441368        0.3062900418        8.74%  4.90             0.12177E-02        100.00    
 nebbfgs> steps:   1408    -168.7646488        0.5309125430        9.70%  4.98             0.25737E-02        100.00    
 nebbfgs> steps:   1409    -168.7650795        0.5818536141        9.51%  4.97             0.48962E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1410    -168.7375443        0.7264021172        8.09%  4.86             0.34574E-02        100.00    
 nebbfgs> steps:   1411    -168.5534331         1.326974749        9.84%  4.68             0.14178E-01        100.00    
 nebbfgs> steps:   1412    -168.6997297        0.6977371723        8.59%  4.69             0.10544E-01        100.00    
 nebbfgs> steps:   1413    -168.6934767        0.7831069412        7.76%  4.67             0.20150E-02        100.00    
 nebbfgs> steps:   1414    -168.6823902        0.6148917394        7.68%  4.61             0.19435E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1415    -168.6808055        0.5667565962        7.51%  4.58             0.19457E-02        100.00    
 nebbfgs> steps:   1416    -168.6722989        0.3747526217        7.27%  4.55             0.11967E-02        100.00    
 nebbfgs> steps:   1417    -168.6733460        0.3846538001        6.90%  4.56             0.73285E-03        100.00    
 nebbfgs> steps:   1418    -168.6762950        0.2632307776        6.72%  4.57             0.40718E-03        100.00    
 nebbfgs> steps:   1419    -168.6867807        0.4968654386        5.88%  4.61             0.17201E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1420    -168.6816062        0.2442366444        6.08%  4.59             0.84031E-03        100.00    
 nebbfgs> steps:   1421    -168.6819738        0.2109776766        5.94%  4.60             0.32676E-03        100.00    
 nebbfgs> steps:   1422    -168.6860482        0.3146544903        5.63%  4.64             0.12533E-02        100.00    
 nebbfgs> steps:   1423    -168.6877174        0.2837911358        5.75%  4.65             0.46473E-03        100.00    
 nebbfgs> steps:   1424    -168.6927875        0.2943102390        5.98%  4.69             0.89569E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1425    -168.6989196        0.3358448587        6.28%  4.72             0.88482E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1425"
 nebbfgs> steps:   1426    -168.7069581        0.3875650268        6.65%  4.77             0.11344E-02        100.00    
 nebbfgs> steps:   1427    -168.7147114        0.4118402057        6.96%  4.80             0.11332E-02        100.00    
 nebbfgs> steps:   1428    -168.7201762        0.3902460476        7.13%  4.81             0.78759E-03        100.00    
 nebbfgs> steps:   1429    -168.7301780        0.3366077377        7.67%  4.84             0.14011E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1430    -168.7422063        0.4705588906        8.43%  4.88             0.15544E-02        100.00    
 nebbfgs> steps:   1431    -168.7407032        0.4283244115        8.09%  4.86             0.66202E-03        100.00    
 nebbfgs> steps:   1432    -168.7351677        0.2834889965        7.58%  4.84             0.10364E-02        100.00    
 nebbfgs> steps:   1433    -168.7398706        0.2366190859        7.73%  4.85             0.51660E-03        100.00    
 nebbfgs> steps:   1434    -168.7513209        0.3534587259        8.28%  4.89             0.12366E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1435    -168.7583777        0.3267823886        8.54%  4.91             0.72751E-03        100.00    
 nebbfgs> steps:   1436    -168.7775589        0.4264028867        9.27%  4.97             0.20284E-02        100.00    
 nebbfgs> steps:   1437    -168.7748561        0.4504148155        9.04%  4.96             0.51951E-03        100.00    
 nebbfgs> steps:   1438    -168.7558099        0.4754622648        8.08%  4.88             0.21196E-02        100.00    
 nebbfgs> steps:   1439    -168.7342547        0.4560533175        7.10%  4.81             0.22457E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1440    -168.7198976        0.3780224777        6.42%  4.76             0.15925E-02        100.00    
 nebbfgs> steps:   1441    -168.7392759        0.2987375688        7.10%  4.81             0.18906E-02        100.00    
 nebbfgs> steps:   1442    -168.7623049        0.2864399296        8.08%  4.88             0.23140E-02        100.00    
 nebbfgs> steps:   1443    -168.7707484        0.2706492046        8.48%  4.92             0.88050E-03        100.00    
 nebbfgs> steps:   1444    -168.7779580        0.2448507328        8.81%  4.94             0.74268E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1445    -168.8423991         1.112186618       15.71%  5.51             0.12778E-01        100.00    
 nebbfgs> steps:   1446    -168.7735973         1.068067148        9.16%  5.02             0.12355E-01        100.00    
 nebbfgs> steps:   1447    -168.5896065         1.347063679        8.21%  4.72             0.13809E-01        100.00    
 nebbfgs> steps:   1448    -168.6328246         1.253720070        8.84%  4.63             0.81401E-02        100.00    
 nebbfgs> steps:   1449    -168.6924655        0.6507342519        8.04%  4.58             0.27593E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1450    -168.7360673        0.7198594141        7.60%  4.65             0.42407E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1450"
 nebbfgs> steps:   1451    -168.7154016        0.4686156063        7.10%  4.56             0.27190E-02        100.00    
 nebbfgs> steps:   1452    -168.7116248        0.3622851597        6.81%  4.55             0.11911E-02        100.00    
 nebbfgs> steps:   1453    -168.7221784        0.2947855094        6.56%  4.57             0.11543E-02        100.00    
 nebbfgs> steps:   1454    -168.7583017        0.4878489965        6.75%  4.71             0.40575E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1455    -168.7540628        0.5488757377        6.54%  4.68             0.12069E-02        100.00    
 nebbfgs> steps:   1456    -168.7215273        0.4960397178        6.61%  4.58             0.33350E-02        100.00    
 nebbfgs> steps:   1457    -168.7229379        0.3635177372        6.48%  4.58             0.77067E-03        100.00    
 nebbfgs> steps:   1458    -168.7385870        0.3841419677        6.23%  4.63             0.17665E-02        100.00    
 nebbfgs> steps:   1459    -168.7416536        0.2180799463        6.19%  4.64             0.42084E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1460    -168.7539534        0.4800455534        6.47%  4.70             0.15424E-02        100.00    
 nebbfgs> steps:   1461    -168.7467921        0.2375478204        6.28%  4.66             0.10763E-02        100.00    
 nebbfgs> steps:   1462    -168.7488225        0.2292710720        6.37%  4.67             0.31941E-03        100.00    
 nebbfgs> steps:   1463    -168.7535738        0.2299456736        6.51%  4.69             0.53297E-03        100.00    
 nebbfgs> steps:   1464    -168.7957363        0.9978684924        8.96%  4.99             0.62157E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1465    -168.7646812        0.3625849424        6.73%  4.75             0.51205E-02        100.00    
 nebbfgs> steps:   1466    -168.7597457        0.7172327928        6.52%  4.74             0.10171E-02        100.00    
 nebbfgs> steps:   1467    -168.7539801        0.5978809141        6.21%  4.70             0.85154E-03        100.00    
 nebbfgs> steps:   1468    -168.7211989        0.9050536259        6.18%  4.66             0.25349E-02        100.00    
 nebbfgs> steps:   1469    -168.7194673        0.6455819723        6.22%  4.60             0.17517E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1470    -168.6748442        0.8158194658        6.85%  4.52             0.35753E-02        100.00    
 nebbfgs> steps:   1471    -168.6772934        0.4847130478        7.41%  4.47             0.16216E-02        100.00    
 nebbfgs> steps:   1472    -168.6683655        0.7405676080        7.01%  4.49             0.22335E-02        100.00    
 nebbfgs> steps:   1473    -168.6735389        0.4053034028        7.42%  4.46             0.12833E-02        100.00    
 nebbfgs> steps:   1474    -168.6704779        0.6136498407        6.99%  4.48             0.15302E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1475    -168.6752834        0.3101568284        7.18%  4.46             0.87796E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1475"
 nebbfgs> steps:   1476    -168.6762614        0.4678720638        6.85%  4.48             0.10374E-02        100.00    
 nebbfgs> steps:   1477    -168.6783136        0.2716092648        6.87%  4.48             0.45952E-03        100.00    
 nebbfgs> steps:   1478    -168.6801313        0.3567673940        6.57%  4.50             0.72041E-03        100.00    
 nebbfgs> steps:   1479    -168.6814242        0.2557449245        6.52%  4.50             0.33205E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1480    -168.6842688        0.4601924452        6.04%  4.56             0.18718E-02        100.00    
 nebbfgs> steps:   1481    -168.6843912        0.2870557287        6.15%  4.54             0.52485E-03        100.00    
 nebbfgs> steps:   1482    -168.6848781        0.2691944050        6.12%  4.55             0.47015E-03        100.00    
 nebbfgs> steps:   1483    -168.6861545        0.2556403678        6.04%  4.57             0.66319E-03        100.00    
 nebbfgs> steps:   1484    -168.6880303        0.7824861346        7.79%  4.86             0.67047E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1485    -168.6928841        0.3143726955        5.76%  4.64             0.51322E-02        100.00    
 nebbfgs> steps:   1486    -168.6911398        0.6626669805        5.98%  4.65             0.14062E-02        100.00    
 nebbfgs> steps:   1487    -168.6935375        0.3928588448        5.73%  4.62             0.73946E-03        100.00    
 nebbfgs> steps:   1488    -168.6871120        0.6761093147        5.69%  4.64             0.15586E-02        100.00    
 nebbfgs> steps:   1489    -168.6933231        0.3234858254        5.65%  4.61             0.13384E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1490    -168.6933684        0.5361677415        5.79%  4.62             0.10309E-02        100.00    
 nebbfgs> steps:   1491    -168.6947000        0.2386240833        5.67%  4.61             0.54851E-03        100.00    
 nebbfgs> steps:   1492    -168.6945684        0.3409431217        5.66%  4.62             0.61000E-03        100.00    
 nebbfgs> steps:   1493    -168.6958148        0.1962769480        5.71%  4.62             0.34641E-03        100.00    
 nebbfgs> steps:   1494    -168.6975026        0.2119536062        5.81%  4.63             0.27264E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1495    -168.7015615        0.2761845131        6.05%  4.66             0.66524E-03        100.00    
 nebbfgs> steps:   1496    -168.7126341        0.4406150786        6.81%  4.75             0.21255E-02        100.00    
 nebbfgs> steps:   1497    -168.7213060        0.7193822228        7.63%  4.83             0.18468E-02        100.00    
 nebbfgs> steps:   1498    -168.7156734        0.4794056797        6.87%  4.75             0.15901E-02        100.00    
 nebbfgs> steps:   1499    -168.7141355        0.5757865505        6.67%  4.73             0.10895E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1500    -168.7112895        0.3656990626        6.30%  4.70             0.72580E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1500.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1500"
 nebbfgs> steps:   1501    -168.7119462        0.5343644823        6.39%  4.71             0.92176E-03        100.00    
 nebbfgs> steps:   1502    -168.7126228        0.2143047632        6.30%  4.70             0.52899E-03        100.00    
 nebbfgs> steps:   1503    -168.7147614        0.3467236667        6.44%  4.71             0.45167E-03        100.00    
 nebbfgs> steps:   1504    -168.7154519        0.1902315915        6.43%  4.72             0.20389E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1505    -168.7187403        0.3113659676        6.57%  4.74             0.62323E-03        100.00    
 nebbfgs> steps:   1506    -168.7201709        0.2316350674        6.61%  4.75             0.19395E-03        100.00    
 nebbfgs> steps:   1507    -168.7351697        0.9762965858        7.95%  4.93             0.42320E-02        100.00    
 nebbfgs> steps:   1508    -168.7278640        0.4366105890        6.74%  4.78             0.33000E-02        100.00    
 nebbfgs> steps:   1509    -168.7181230        0.6927443370        6.42%  4.74             0.12723E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1510    -168.7076163        0.7084768966        5.97%  4.69             0.12409E-02        100.00    
 nebbfgs> steps:   1511    -168.6544348        0.6988486264        7.26%  4.50             0.52561E-02        100.00    
 nebbfgs> steps:   1512    -168.6355358        0.7004470143        7.89%  4.44             0.25685E-02        100.00    
 nebbfgs> steps:   1513    -168.6550335        0.4478026654        7.43%  4.45             0.11923E-02        100.00    
 nebbfgs> steps:   1514    -168.6832534        0.9129531454        6.21%  4.68             0.59968E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1515    -168.6614857        0.4015949675        6.85%  4.47             0.50730E-02        100.00    
 nebbfgs> steps:   1516    -168.6595091        0.4991603145        6.55%  4.48             0.11833E-02        100.00    
 nebbfgs> steps:   1517    -168.6658561        0.2690462117        6.34%  4.49             0.63663E-03        100.00    
 nebbfgs> steps:   1518    -168.6677141        0.9661536374        6.00%  4.64             0.39734E-02        100.00    
 nebbfgs> steps:   1519    -168.6715036        0.3361696930        5.84%  4.52             0.30996E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1520    -168.6666793        0.4895531896        5.55%  4.52             0.10518E-02        100.00    
 nebbfgs> steps:   1521    -168.6713934        0.2399480753        5.59%  4.53             0.52598E-03        100.00    
 nebbfgs> steps:   1522    -168.6769417        0.5458747357        5.50%  4.57             0.13820E-02        100.00    
 nebbfgs> steps:   1523    -168.6758268        0.2683330481        5.52%  4.55             0.82529E-03        100.00    
 nebbfgs> steps:   1524    -168.6759748        0.2850468287        5.68%  4.56             0.48142E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1525    -168.6787886        0.2161405713        5.77%  4.57             0.36224E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1525"
 nebbfgs> steps:   1526    -168.6955894         1.113860961        8.60%  4.85             0.65916E-02        100.00    
 nebbfgs> steps:   1527    -168.6897158        0.4227185502        5.81%  4.62             0.53603E-02        100.00    
 nebbfgs> steps:   1528    -168.6779203        0.6031261572        5.56%  4.59             0.15064E-02        100.00    
 nebbfgs> steps:   1529    -168.6822697        0.3429552596        5.51%  4.58             0.61389E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1530    -168.6704108         1.000611951        6.21%  4.67             0.30052E-02        100.00    
 nebbfgs> steps:   1531    -168.6855732        0.3705684378        5.59%  4.59             0.23669E-02        100.00    
 nebbfgs> steps:   1532    -168.6795649        0.6243259850        5.61%  4.59             0.10866E-02        100.00    
 nebbfgs> steps:   1533    -168.6837869        0.2953637248        5.52%  4.58             0.58094E-03        100.00    
 nebbfgs> steps:   1534    -168.6837659        0.6526119281        5.61%  4.61             0.11995E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1535    -168.6857169        0.2531267793        5.51%  4.59             0.82993E-03        100.00    
 nebbfgs> steps:   1536    -168.6856491        0.3060341673        5.53%  4.59             0.37163E-03        100.00    
 nebbfgs> steps:   1537    -168.6868492        0.1921483038        5.54%  4.59             0.20524E-03        100.00    
 nebbfgs> steps:   1538    -168.6892501        0.2466627361        5.60%  4.61             0.32652E-03        100.00    
 nebbfgs> steps:   1539    -168.6916569        0.2526645353        5.67%  4.62             0.31123E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1540    -168.7381641        0.9953820106        8.43%  5.07             0.96963E-02        100.00    
 nebbfgs> steps:   1541    -168.7072156        0.3863530036        5.82%  4.70             0.76582E-02        100.00    
 nebbfgs> steps:   1542    -168.6964220        0.6841505763        5.65%  4.67             0.14919E-02        100.00    
 nebbfgs> steps:   1543    -168.6885648        0.5904371720        5.52%  4.62             0.12253E-02        100.00    
 nebbfgs> steps:   1544    -168.6610639        0.7239276127        6.00%  4.54             0.27841E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1545    -168.6474867        0.5349619124        6.90%  4.45             0.24044E-02        100.00    
 nebbfgs> steps:   1546    -168.6173889        0.7766685900        7.12%  4.42             0.28043E-02        100.00    
 nebbfgs> steps:   1547    -168.6270860        0.4213606995        7.60%  4.38             0.12892E-02        100.00    
 nebbfgs> steps:   1548    -168.6255870        0.8387719203        6.58%  4.46             0.30502E-02        100.00    
 nebbfgs> steps:   1549    -168.6325073        0.3431602936        7.29%  4.40             0.21421E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1550    -168.6329089        0.4544319204        6.92%  4.41             0.10619E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1550"
 nebbfgs> steps:   1551    -168.6385168        0.2721680037        6.77%  4.42             0.57737E-03        100.00    
 nebbfgs> steps:   1552    -168.6480517        0.6271925917        5.64%  4.50             0.24267E-02        100.00    
 nebbfgs> steps:   1553    -168.6448240        0.2998194995        6.17%  4.46             0.14071E-02        100.00    
 nebbfgs> steps:   1554    -168.6440781        0.2951951726        5.98%  4.46             0.57578E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1555    -168.6474128        0.2437557779        5.71%  4.48             0.50682E-03        100.00    
 nebbfgs> steps:   1556    -168.6336788         1.545774814       11.67%  5.08             0.12510E-01        100.00    
 nebbfgs> steps:   1557    -168.6629732        0.5499865720        5.41%  4.57             0.10655E-01        100.00    
 nebbfgs> steps:   1558    -168.5895456         1.096897985        5.83%  4.46             0.44298E-02        100.00    
 nebbfgs> steps:   1559    -168.6314262        0.5855277981        6.34%  4.43             0.15708E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1560    -168.6307808        0.6881910778        6.15%  4.46             0.22127E-02        100.00    
 nebbfgs> steps:   1561    -168.6242225        0.3064504613        7.27%  4.39             0.22489E-02        100.00    
 nebbfgs> steps:   1562    -168.6317684        0.3909392304        6.58%  4.42             0.11927E-02        100.00    
 nebbfgs> steps:   1563    -168.6405440        0.2616796236        6.00%  4.46             0.10901E-02        100.00    
 nebbfgs> steps:   1564    -168.6146738         1.713475215       11.60%  5.11             0.13558E-01        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1565    -168.6506872        0.4777541072        5.37%  4.52             0.11850E-01        100.00    
 nebbfgs> steps:   1566    -168.6242375        0.8007487843        5.63%  4.48             0.26750E-02        100.00    
 nebbfgs> steps:   1567    -168.6331098        0.4860310228        6.12%  4.44             0.12371E-02        100.00    
 nebbfgs> steps:   1568    -168.6143531         1.060911701        5.48%  4.54             0.36449E-02        100.00    
 nebbfgs> steps:   1569    -168.6346330        0.3889481959        6.10%  4.44             0.29660E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1570    -168.6318917        0.5822905870        5.83%  4.46             0.12844E-02        100.00    
 nebbfgs> steps:   1571    -168.6369332        0.2760265515        5.93%  4.45             0.71334E-03        100.00    
 nebbfgs> steps:   1572    -168.6406031        0.4872407754        5.58%  4.48             0.10058E-02        100.00    
 nebbfgs> steps:   1573    -168.6403849        0.2333707696        5.69%  4.47             0.53377E-03        100.00    
 nebbfgs> steps:   1574    -168.6420089        0.2415609088        5.53%  4.48             0.37074E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1575    -168.6466445        0.2780716521        5.22%  4.51             0.83185E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1575"
 nebbfgs> steps:   1576    -168.6612746        0.4420827915        5.40%  4.63             0.31311E-02        100.00    
 nebbfgs> steps:   1577    -168.6640503        0.5248411017        5.47%  4.65             0.10687E-02        100.00    
 nebbfgs> steps:   1578    -168.6546661        0.4632820534        5.10%  4.57             0.22561E-02        100.00    
 nebbfgs> steps:   1579    -168.6495720        0.5184146095        5.14%  4.54             0.15861E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1580    -168.6507826        0.2666722370        5.13%  4.53             0.60997E-03        100.00    
 nebbfgs> steps:   1581    -168.6571561        0.6297084576        5.20%  4.61             0.25035E-02        100.00    
 nebbfgs> steps:   1582    -168.6545188        0.2631709929        5.03%  4.55             0.16405E-02        100.00    
 nebbfgs> steps:   1583    -168.6567467        0.2432411864        4.98%  4.57             0.48750E-03        100.00    
 nebbfgs> steps:   1584    -168.6603983        0.2463377513        5.06%  4.59             0.72138E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1585    -168.6801228         1.055600331        7.81%  5.06             0.98745E-02        100.00    
 nebbfgs> steps:   1586    -168.6744630        0.3389567449        5.37%  4.67             0.81685E-02        100.00    
 nebbfgs> steps:   1587    -168.6596342        0.8439284493        5.40%  4.67             0.18278E-02        100.00    
 nebbfgs> steps:   1588    -168.6644833        0.6355001956        5.09%  4.62             0.12803E-02        100.00    
 nebbfgs> steps:   1589    -168.5913847         1.210346199        5.05%  4.61             0.39449E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1590    -168.6497827        0.5799109706        5.55%  4.53             0.28841E-02        100.00    
 nebbfgs> steps:   1591    -168.6310669        0.7605264146        5.75%  4.51             0.22518E-02        100.00    
 nebbfgs> steps:   1592    -168.6404353        0.4267914053        5.96%  4.48             0.11500E-02        100.00    
 nebbfgs> steps:   1593    -168.6312384        0.6826911922        5.59%  4.50             0.17594E-02        100.00    
 nebbfgs> steps:   1594    -168.6395971        0.3470165365        5.79%  4.48             0.99849E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1595    -168.6343122        0.5857009289        5.66%  4.49             0.12570E-02        100.00    
 nebbfgs> steps:   1596    -168.6399150        0.2781931364        5.67%  4.49             0.76080E-03        100.00    
 nebbfgs> steps:   1597    -168.6401304        0.4014054516        5.50%  4.50             0.67393E-03        100.00    
 nebbfgs> steps:   1598    -168.6412578        0.2282779123        5.51%  4.49             0.35647E-03        100.00    
 nebbfgs> steps:   1599    -168.6422526        0.2688620364        5.39%  4.51             0.38746E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1600    -168.6434338        0.2399329069        5.29%  4.52             0.29312E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.1600.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1600"
 nebbfgs> steps:   1601    -168.6323105         1.104479234        8.48%  4.94             0.99444E-02        100.00    
 nebbfgs> steps:   1602    -168.6512788        0.3786116747        4.65%  4.59             0.80167E-02        100.00    
 nebbfgs> steps:   1603    -168.6316793        0.7271250108        5.07%  4.55             0.22307E-02        100.00    
 nebbfgs> steps:   1604    -168.6335159        0.5756409758        5.63%  4.50             0.13201E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1605    -168.6115703        0.8044301247        6.27%  4.46             0.29833E-02        100.00    
 nebbfgs> steps:   1606    -168.6185481        0.4325040896        7.21%  4.40             0.21438E-02        100.00    
 nebbfgs> steps:   1607    -168.6201164        0.7414363420        5.80%  4.47             0.27905E-02        100.00    
 nebbfgs> steps:   1608    -168.6260099        0.3303672905        6.52%  4.43             0.16136E-02        100.00    
 nebbfgs> steps:   1609    -168.6291417        0.4580840883        6.02%  4.45             0.11544E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1610    -168.6322287        0.2592052035        5.88%  4.46             0.52488E-03        100.00    
 nebbfgs> steps:   1611    -168.6328593        0.6501793584        5.05%  4.53             0.22974E-02        100.00    
 nebbfgs> steps:   1612    -168.6342294        0.2858068892        5.55%  4.48             0.15424E-02        100.00    
 nebbfgs> steps:   1613    -168.6340028        0.3039937028        5.48%  4.49             0.45783E-03        100.00    
 nebbfgs> steps:   1614    -168.6352766        0.2381054962        5.37%  4.50             0.29020E-03        100.00    
 nebbfgs> Decreasing DNEB force constant to      97.08737864    
 nebbfgs> steps:   1615    -168.6383960        0.5145037233        4.92%  4.56             0.17862E-02        97.087    
 nebbfgs> steps:   1616    -168.6378668        0.2594237653        4.97%  4.53             0.99362E-03        97.087    
 nebbfgs> steps:   1617    -168.6386985        0.2116904565        4.82%  4.54             0.35928E-03        97.087    
 nebbfgs> steps:   1618    -168.6406385        0.2697131607        4.78%  4.56             0.80421E-03        97.087    
 nebbfgs> steps:   1619    -168.6450049        0.3695021865        5.07%  4.62             0.15074E-02        97.087    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1620    -168.6475922        0.2634176118        5.09%  4.64             0.56724E-03        100.00    
 nebbfgs> steps:   1621    -168.6564015        0.7634596765        6.60%  4.79             0.37896E-02        100.00    
 nebbfgs> steps:   1622    -168.6554856        0.3998577669        5.23%  4.67             0.28725E-02        100.00    
 nebbfgs> steps:   1623    -168.6539447        0.4456104081        5.05%  4.63             0.13379E-02        100.00    
 nebbfgs> steps:   1624    -168.6539555        0.3445231597        4.95%  4.61             0.65224E-03        100.00    
 nebbfgs> Decreasing DNEB force constant to      97.08737864    
 nebbfgs> steps:   1625    -168.6559815        0.3192202422        4.98%  4.62             0.72834E-03        97.087    
 writeprofile> NEB profile was saved to file "neb.EofS.1625"
 nebbfgs> steps:   1626    -168.6567214        0.2061123624        4.99%  4.62             0.21927E-03        97.087    
 nebbfgs> steps:   1627    -168.6586476        0.3722044843        5.13%  4.65             0.83537E-03        97.087    
 nebbfgs> steps:   1628    -168.6597910        0.2200691786        5.12%  4.64             0.35207E-03        97.087    
 nebbfgs> steps:   1629    -168.6633306        0.2507518858        5.26%  4.66             0.61794E-03        97.087    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1630    -168.6669360        0.2870638317        5.39%  4.68             0.62089E-03        100.00    
 nebbfgs> steps:   1631    -168.6818626        0.6693607784        5.95%  4.79             0.28070E-02        100.00    
 nebbfgs> steps:   1632    -168.6755843        0.3305407294        5.50%  4.72             0.16861E-02        100.00    
 nebbfgs> steps:   1633    -168.6761967        0.3197306859        5.45%  4.72             0.36073E-03        100.00    
 nebbfgs> steps:   1634    -168.6776013        0.1991993963        5.47%  4.72             0.17624E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1635    -168.6918409        0.8583195386        6.29%  4.84             0.32011E-02        100.00    
 nebbfgs> steps:   1636    -168.6860159        0.3775954146        5.55%  4.75             0.23579E-02        100.00    
 nebbfgs> steps:   1637    -168.6827538        0.5876417905        5.47%  4.73             0.10179E-02        100.00    
 nebbfgs> steps:   1638    -168.6810107        0.4818608806        5.38%  4.72             0.40650E-03        100.00    
 nebbfgs> steps:   1639    -168.6810893        0.4099971741        5.26%  4.71             0.55216E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1640    -168.6802600        0.2155973132        5.22%  4.70             0.33547E-03        100.00    
 nebbfgs> steps:   1641    -168.6817710        0.2231495234        5.28%  4.71             0.27871E-03        100.00    
 nebbfgs> steps:   1642    -168.6834475        0.1985216731        5.34%  4.72             0.27234E-03        100.00    
 nebbfgs> steps:   1643    -168.6896794        0.3142085252        5.62%  4.76             0.99130E-03        100.00    
 nebbfgs> steps:   1644    -168.6914966        0.2145241707        5.68%  4.77             0.24278E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1645    -168.7054909        0.7821252173        6.46%  4.87             0.23298E-02        100.00    
 nebbfgs> steps:   1646    -168.6971607        0.3803102089        5.85%  4.79             0.18751E-02        100.00    
 nebbfgs> steps:   1647    -168.6946767        0.4693047393        5.81%  4.77             0.82756E-03        100.00    
 nebbfgs> steps:   1648    -168.6939534        0.2686629789        5.74%  4.76             0.30252E-03        100.00    
 nebbfgs> steps:   1649    -168.6965528        0.3810128584        5.80%  4.78             0.47194E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1650    -168.6959812        0.1607784111        5.76%  4.77             0.22092E-03        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1650"
 nebbfgs> steps:   1651    -168.6973121        0.1646689542        5.80%  4.78             0.19584E-03        100.00    
 nebbfgs> steps:   1652    -168.7032181        0.3050564340        5.95%  4.81             0.88581E-03        100.00    
 nebbfgs> steps:   1653    -168.7058191        0.3033204996        6.01%  4.83             0.37537E-03        100.00    
 nebbfgs> steps:   1654    -168.7061969        0.2242497661        6.03%  4.82             0.12990E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1655    -168.7131330        0.4947572925        6.27%  4.86             0.97411E-03        100.00    
 nebbfgs> steps:   1656    -168.7112506        0.2466322740        6.21%  4.84             0.46104E-03        100.00    
 nebbfgs> steps:   1657    -168.7128043        0.2243248750        6.26%  4.85             0.25696E-03        100.00    
 nebbfgs> steps:   1658    -168.7161488        0.2183752042        6.38%  4.86             0.43579E-03        100.00    
 nebbfgs> steps:   1659    -168.7532887        0.4928087303        7.97%  5.03             0.51966E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1660    -168.7458481        0.7370591097        7.59%  4.98             0.13799E-02        100.00    
 nebbfgs> steps:   1661    -168.4269189         2.083581507        7.72%  4.67             0.18916E-01        100.00    
 nebbfgs> steps:   1662    -168.6721435        0.9058806221        5.74%  4.73             0.11303E-01        100.00    
 nebbfgs> steps:   1663    -168.6607217        0.8436566453        5.59%  4.65             0.21432E-02        100.00    
 nebbfgs> steps:   1664    -168.6163753        0.8108495238        6.15%  4.48             0.51343E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1665    -168.5225342        0.6491742645        8.60%  4.23             0.10413E-01        100.00    
 nebbfgs> steps:   1666    -168.5773907        0.3842666699        7.54%  4.29             0.45434E-02        100.00    
 nebbfgs> steps:   1667    -168.6887279        0.7324023630        5.98%  4.69             0.13005E-01        100.00    
 nebbfgs> steps:   1668    -168.6230074        0.5034872716        6.02%  4.41             0.85363E-02        100.00    
 nebbfgs> steps:   1669    -168.6032216        0.5500713087        6.37%  4.36             0.25771E-02        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1670    -168.6157766        0.2934678321        6.22%  4.37             0.11083E-02        100.00    
 nebbfgs> steps:   1671    -168.4621001         2.760695813        7.58%  5.09             0.17934E-01        100.00    
 nebbfgs> steps:   1672    -168.6345782        0.4430742950        5.70%  4.43             0.15735E-01        100.00    
 nebbfgs> steps:   1673    -168.6189502        0.4499714673        5.91%  4.40             0.17336E-02        100.00    
 nebbfgs> steps:   1674    -168.6268801        0.2406841410        5.83%  4.41             0.72540E-03        100.00    
 nebbfgs> Increasing DNEB force constant to      100.0000000    
 nebbfgs> steps:   1675    -168.6435002        0.7402366553        5.14%  4.52             0.36792E-02        100.00    
 writeprofile> NEB profile was saved to file "neb.EofS.1675"
 nebbfgs> steps:   1676    -168.6342615        0.3039143292        5.54%  4.44             0.27645E-02        100.00    
 nebbfgs> steps:   1677    -168.6316728        0.3047598920        5.52%  4.44             0.57032E-03        100.00    
 nebbfgs> steps:   1678    -168.6350459        0.2377424387        5.40%  4.45             0.38200E-03        100.00    
 nebbfgs> steps:   1679    -168.6550023        0.6341246724        4.64%  4.57             0.35973E-02        100.00    
 nebbfgs> Decreasing DNEB force constant to      97.08737864    
 nebbfgs> steps:   1680    -168.6428074        0.3347491074        4.94%  4.49             0.23537E-02        97.087    
 nebbfgs> steps:   1681    -168.6404031        0.3108842953        4.86%  4.48             0.60136E-03        97.087    
 nebbfgs> steps:   1682    -168.6443827        0.2287973039        4.78%  4.50             0.47863E-03        97.087    
 nebbfgs> steps:   1683    -168.6622014        0.6892083034        4.44%  4.62             0.35985E-02        97.087    
 nebbfgs> steps:   1684    -168.6508944        0.3151218205        4.56%  4.53             0.26650E-02        97.087    
 nebbfgs> Decreasing DNEB force constant to      94.25959091    
 nebbfgs> steps:   1685    -168.6486465        0.3958041373        4.42%  4.53             0.70433E-03        94.260    
 nebbfgs> steps:   1686    -168.6515684        0.1923172524        4.44%  4.54             0.40292E-03        94.260    
 nebbfgs> steps:   1687    -168.6593572        0.5120406240        4.39%  4.59             0.15833E-02        94.260    
 nebbfgs> steps:   1688    -168.6553446        0.2354645869        4.35%  4.56             0.10403E-02        94.260    
 nebbfgs> steps:   1689    -168.6557981        0.2050981858        4.31%  4.56             0.28712E-03        94.260    
 nebbfgs> Decreasing DNEB force constant to      91.51416594    
 nebbfgs> steps:   1690    -168.6592618        0.2349504602        4.25%  4.58             0.72941E-03        91.514    
 nebbfgs> steps:   1691    -168.6737658        0.3393928239        4.32%  4.70             0.33321E-02        91.514    
 nebbfgs> steps:   1692    -168.6823047        0.4947752952        4.87%  4.77             0.22343E-02        91.514    
 nebbfgs> steps:   1693    -168.6768529        0.3309408932        4.61%  4.71             0.17958E-02        91.514    
 nebbfgs> steps:   1694    -168.6776683        0.4748876636        4.80%  4.71             0.86510E-03        91.514    
 nebbfgs> Decreasing DNEB force constant to      88.84870479    
 nebbfgs> steps:   1695    -168.6765826        0.2999255642        4.67%  4.70             0.52944E-03        88.849    
 nebbfgs> steps:   1696    -168.6769405        0.5008581240        4.62%  4.71             0.93737E-03        88.849    
 nebbfgs> steps:   1697    -168.6773411        0.3100617906        4.59%  4.70             0.56012E-03        88.849    
 nebbfgs> steps:   1698    -168.6770294        0.4298356619        4.62%  4.71             0.77650E-03        88.849    
 nebbfgs> steps:   1699    -168.6779252        0.2800852391        4.64%  4.70             0.34204E-03        88.849    
 nebbfgs> Decreasing DNEB force constant to      86.26087844    
 nebbfgs> steps:   1700    -168.6769533        0.4089635588        4.65%  4.71             0.90663E-03        86.261    
 rwg> NEB coordinates were saved to xyz file "neb.1700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1700"
 nebbfgs> steps:   1701    -168.6783093        0.2966377259        4.78%  4.72             0.43763E-03        86.261    
 nebbfgs> steps:   1702    -168.6771190        0.4316329979        5.01%  4.73             0.12709E-02        86.261    
 nebbfgs> steps:   1703    -168.6782171        0.2595812062        5.09%  4.73             0.50204E-03        86.261    
 nebbfgs> steps:   1704    -168.6768248        0.3564277312        5.21%  4.75             0.97990E-03        86.261    
 nebbfgs> Increasing DNEB force constant to      88.84870479    
 nebbfgs> steps:   1705    -168.6771557        0.2277980175        5.23%  4.74             0.34948E-03        88.849    
 nebbfgs> steps:   1706    -168.6766652        0.2571899397        5.22%  4.75             0.49055E-03        88.849    
 nebbfgs> steps:   1707    -168.6761695        0.2235576932        5.22%  4.76             0.42187E-03        88.849    
 nebbfgs> steps:   1708    -168.6734166        0.3467753046        5.20%  4.79             0.18657E-02        88.849    
 nebbfgs> steps:   1709    -168.6729606        0.4231392821        5.15%  4.79             0.48793E-03        88.849    
 nebbfgs> Decreasing DNEB force constant to      86.26087844    
 nebbfgs> steps:   1710    -168.6723461        0.4900088778        4.97%  4.75             0.23055E-02        86.261    
 nebbfgs> steps:   1711    -168.6282427        0.9978958717        7.11%  4.73             0.95411E-02        86.261    
 nebbfgs> steps:   1712    -168.6681499        0.6158378387        5.07%  4.70             0.54538E-02        86.261    
 nebbfgs> steps:   1713    -168.6718403        0.4982875813        5.20%  4.73             0.47980E-02        86.261    
 nebbfgs> steps:   1714    -168.6729561        0.3405110206        5.06%  4.70             0.14731E-02        86.261    
 nebbfgs> Decreasing DNEB force constant to      83.74842567    
 nebbfgs> steps:   1715    -168.6714013        0.3422506061        4.95%  4.68             0.81974E-03        83.748    
 nebbfgs> steps:   1716    -168.6703043        0.3193433641        5.09%  4.69             0.12953E-02        83.748    
 nebbfgs> steps:   1717    -168.6697234        0.3512075850        5.01%  4.70             0.56053E-03        83.748    
 nebbfgs> steps:   1718    -168.6699750        0.1809771583        4.96%  4.69             0.32162E-03        83.748    
 nebbfgs> steps:   1719    -168.6699907        0.1873670574        4.89%  4.70             0.22531E-03        83.748    
 nebbfgs> Decreasing DNEB force constant to      81.30915113    
 nebbfgs> steps:   1720    -168.6699827        0.1836181632        4.76%  4.70             0.27616E-03        81.309    
 nebbfgs> steps:   1721    -168.6672165        0.4907721079        4.70%  4.81             0.30118E-02        81.309    
 nebbfgs> steps:   1722    -168.6703480        0.2669393157        4.20%  4.74             0.19537E-02        81.309    
 nebbfgs> steps:   1723    -168.6702841        0.3849933102        4.11%  4.73             0.83697E-03        81.309    
 nebbfgs> steps:   1724    -168.6703709        0.3467444534        4.33%  4.72             0.68522E-03        81.309    
 nebbfgs> Decreasing DNEB force constant to      78.94092343    
 nebbfgs> steps:   1725    -168.6699803        0.4368141354        4.95%  4.70             0.19990E-02        78.941    
 writeprofile> NEB profile was saved to file "neb.EofS.1725"
 nebbfgs> steps:   1726    -168.6705718        0.2229505120        4.62%  4.70             0.88873E-03        78.941    
 nebbfgs> steps:   1727    -168.6707814        0.1786765620        4.15%  4.72             0.93404E-03        78.941    
 nebbfgs> steps:   1728    -168.6700494        0.2840242011        4.30%  4.77             0.20592E-02        78.941    
 nebbfgs> steps:   1729    -168.6715867        0.1903705593        4.14%  4.75             0.10162E-02        78.941    
 nebbfgs> Decreasing DNEB force constant to      76.64167323    
 nebbfgs> steps:   1730    -168.6725049        0.1529578332        4.19%  4.75             0.33116E-03        76.642    
 nebbfgs> steps:   1731    -168.6736035        0.1521725172        4.27%  4.76             0.28643E-03        76.642    
 nebbfgs> steps:   1732    -168.6863194        0.4840949995        6.12%  4.96             0.42637E-02        76.642    
 nebbfgs> steps:   1733    -168.6901903        0.5632981224        6.21%  4.91             0.26002E-02        76.642    
 nebbfgs> steps:   1734    -168.6442380        0.6279525526        7.66%  4.59             0.98553E-02        76.642    
 nebbfgs> Increasing DNEB force constant to      78.94092343    
 nebbfgs> steps:   1735    -168.6556602        0.5750538461        5.96%  4.60             0.32589E-02        78.941    
 nebbfgs> steps:   1736    -168.6593155        0.3551111038        5.48%  4.58             0.15885E-02        78.941    
 nebbfgs> steps:   1737    -168.6590716        0.5233497468        4.44%  4.65             0.29837E-02        78.941    
 nebbfgs> steps:   1738    -168.6587374        0.3482589755        4.92%  4.60             0.13855E-02        78.941    
 nebbfgs> steps:   1739    -168.6569250        0.3257968587        4.91%  4.59             0.86610E-03        78.941    
 nebbfgs> Decreasing DNEB force constant to      76.64167323    
 nebbfgs> steps:   1740    -168.6579084        0.2012217189        4.74%  4.61             0.82709E-03        76.642    
 nebbfgs> steps:   1741    -168.6557933        0.5544279223        5.12%  4.72             0.32296E-02        76.642    
 nebbfgs> steps:   1742    -168.6588504        0.2479293881        4.32%  4.64             0.22988E-02        76.642    
 nebbfgs> steps:   1743    -168.6581976        0.3537598206        4.25%  4.64             0.54779E-03        76.642    
 nebbfgs> steps:   1744    -168.6589813        0.2019432567        4.23%  4.64             0.25436E-03        76.642    
 nebbfgs> Decreasing DNEB force constant to      74.40939149    
 nebbfgs> steps:   1745    -168.6584011        0.4263517414        4.08%  4.66             0.78416E-03        74.409    
 nebbfgs> steps:   1746    -168.6594676        0.1962025580        4.06%  4.64             0.58253E-03        74.409    
 nebbfgs> steps:   1747    -168.6597000        0.2197692277        3.95%  4.65             0.33601E-03        74.409    
 nebbfgs> steps:   1748    -168.6600930        0.1751558845        3.89%  4.65             0.18022E-03        74.409    
 nebbfgs> steps:   1749    -168.6615861        0.4472953936        4.41%  4.72             0.20406E-02        74.409    
 nebbfgs> Decreasing DNEB force constant to      72.24212766    
 nebbfgs> steps:   1750    -168.6619471        0.2071590241        3.80%  4.68             0.10731E-02        72.242    
 writeprofile> NEB profile was saved to file "neb.EofS.1750"
 nebbfgs> steps:   1751    -168.6625420        0.1796926170        3.84%  4.69             0.33046E-03        72.242    
 nebbfgs> steps:   1752    -168.6633020        0.1720738257        4.01%  4.70             0.36808E-03        72.242    
 nebbfgs> steps:   1753    -168.6679350        0.4170116161        5.97%  4.85             0.34782E-02        72.242    
 nebbfgs> steps:   1754    -168.6691462        0.3289688062        4.85%  4.77             0.19618E-02        72.242    
 nebbfgs> Decreasing DNEB force constant to      70.13798802    
 nebbfgs> steps:   1755    -168.6664612        0.3282528564        3.78%  4.70             0.22714E-02        70.138    
 nebbfgs> steps:   1756    -168.6661485        0.2036582438        3.87%  4.68             0.54491E-03        70.138    
 nebbfgs> steps:   1757    -168.6674136        0.3637555869        3.88%  4.71             0.10187E-02        70.138    
 nebbfgs> steps:   1758    -168.6673469        0.1664699650        3.75%  4.70             0.57153E-03        70.138    
 nebbfgs> steps:   1759    -168.6679428        0.1917420229        3.80%  4.71             0.34894E-03        70.138    
 nebbfgs> Decreasing DNEB force constant to      68.09513400    
 nebbfgs> steps:   1760    -168.6688658        0.1537170270        3.91%  4.72             0.38060E-03        68.095    
 nebbfgs> steps:   1761    -168.6448253         1.047747529       10.83%  5.27             0.11402E-01        68.095    
 nebbfgs> steps:   1762    -168.6757404        0.4025546524        4.44%  4.78             0.10205E-01        68.095    
 nebbfgs> steps:   1763    -168.6330310        0.7852310465        4.89%  4.66             0.41995E-02        68.095    
 nebbfgs> steps:   1764    -168.6540849        0.4998363205        5.06%  4.63             0.12969E-02        68.095    
 nebbfgs> Decreasing DNEB force constant to      66.11178058    
 nebbfgs> steps:   1765    -168.6465922        0.6093051831        4.59%  4.64             0.24506E-02        66.112    
 nebbfgs> steps:   1766    -168.6474127        0.3338029135        5.86%  4.55             0.23532E-02        66.112    
 nebbfgs> steps:   1767    -168.6465353        0.4599155491        5.14%  4.58             0.16628E-02        66.112    
 nebbfgs> steps:   1768    -168.6514526        0.2475421329        5.11%  4.58             0.71735E-03        66.112    
 nebbfgs> steps:   1769    -168.6481041        0.5517782894        4.12%  4.65             0.24005E-02        66.112    
 nebbfgs> Decreasing DNEB force constant to      64.18619474    
 nebbfgs> steps:   1770    -168.6530576        0.2421091707        4.56%  4.60             0.14825E-02        64.186    
 nebbfgs> steps:   1771    -168.6518976        0.3075465029        4.41%  4.61             0.72334E-03        64.186    
 nebbfgs> steps:   1772    -168.6541158        0.1869133164        4.31%  4.61             0.40037E-03        64.186    
 nebbfgs> steps:   1773    -168.6554105        0.3736432536        4.06%  4.66             0.13200E-02        64.186    
 nebbfgs> steps:   1774    -168.6565007        0.2224151922        4.04%  4.64             0.59695E-03        64.186    
 nebbfgs> Decreasing DNEB force constant to      62.31669392    
 nebbfgs> steps:   1775    -168.6567376        0.2230314496        4.24%  4.65             0.49597E-03        62.317    
 writeprofile> NEB profile was saved to file "neb.EofS.1775"
 nebbfgs> steps:   1776    -168.6580987        0.1610975061        4.39%  4.66             0.32388E-03        62.317    
 nebbfgs> steps:   1777    -168.6629835        0.5137107052        6.15%  4.78             0.29317E-02        62.317    
 nebbfgs> steps:   1778    -168.6623402        0.2347081540        4.67%  4.69             0.20797E-02        62.317    
 nebbfgs> steps:   1779    -168.6622022        0.3572016670        4.73%  4.69             0.63471E-03        62.317    
 nebbfgs> Decreasing DNEB force constant to      60.50164458    
 nebbfgs> steps:   1780    -168.6628503        0.2009234151        4.55%  4.68             0.29852E-03        60.502    
 nebbfgs> steps:   1781    -168.6615106        0.4725754649        4.73%  4.72             0.11012E-02        60.502    
 nebbfgs> steps:   1782    -168.6641244        0.2126946206        4.47%  4.69             0.83133E-03        60.502    
 nebbfgs> steps:   1783    -168.6646874        0.2573149792        4.35%  4.69             0.45485E-03        60.502    
 nebbfgs> steps:   1784    -168.6653804        0.1623833633        4.31%  4.69             0.19591E-03        60.502    
 nebbfgs> Decreasing DNEB force constant to      58.73946076    
 nebbfgs> steps:   1785    -168.6664903        0.2572951117        4.31%  4.71             0.47671E-03        58.739    
 nebbfgs> steps:   1786    -168.6673187        0.1671797403        4.25%  4.71             0.21725E-03        58.739    
 nebbfgs> steps:   1787    -168.6697096        0.1569475274        4.13%  4.72             0.54871E-03        58.739    
 nebbfgs> steps:   1788    -168.6735542        0.2079423559        3.99%  4.75             0.98984E-03        58.739    
 nebbfgs> steps:   1789    -168.6777332        0.2674995821        4.12%  4.79             0.13528E-02        58.739    
 nebbfgs> Decreasing DNEB force constant to      57.02860268    
 nebbfgs> steps:   1790    -168.6777899        0.1988579023        4.05%  4.79             0.38885E-03        57.029    
 nebbfgs> steps:   1791    -168.6780542        0.1660319169        4.06%  4.79             0.42210E-03        57.029    
 nebbfgs> steps:   1792    -168.6796894        0.1782355170        4.22%  4.80             0.57236E-03        57.029    
 nebbfgs> steps:   1793    -168.6838791        0.1866537727        4.62%  4.84             0.12374E-02        57.029    
 nebbfgs> steps:   1794    -168.6923470        0.3688402230        5.56%  4.92             0.23959E-02        57.029    
 nebbfgs> Decreasing DNEB force constant to      55.36757542    
 nebbfgs> steps:   1795    -168.6899313        0.2460566873        4.99%  4.88             0.12785E-02        55.368    
 nebbfgs> steps:   1796    -168.6887717        0.2158149623        4.72%  4.85             0.95516E-03        55.368    
 nebbfgs> steps:   1797    -168.6896456        0.1580272369        4.78%  4.85             0.45803E-03        55.368    
 nebbfgs> steps:   1798    -168.6937564        0.2270931650        5.12%  4.87             0.82382E-03        55.368    
 nebbfgs> steps:   1799    -168.6966314        0.1917190203        5.33%  4.89             0.62288E-03        55.368    
 nebbfgs> Increasing DNEB force constant to      57.02860268    
 nebbfgs> steps:   1800    -168.7049677        0.2803862180        5.99%  4.94             0.17695E-02        57.029    
 rwg> NEB coordinates were saved to xyz file "neb.1800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1800"
 nebbfgs> steps:   1801    -168.7042076        0.2408682483        5.80%  4.92             0.49762E-03        57.029    
 nebbfgs> steps:   1802    -168.7020638        0.1886004958        5.53%  4.90             0.71375E-03        57.029    
 nebbfgs> steps:   1803    -168.7033021        0.1338247885        5.58%  4.91             0.22259E-03        57.029    
 nebbfgs> steps:   1804    -168.7076673        0.2570063039        5.87%  4.93             0.83433E-03        57.029    
 nebbfgs> Increasing DNEB force constant to      58.73946076    
 nebbfgs> steps:   1805    -168.7072701        0.1835694230        5.71%  4.92             0.35408E-03        58.739    
 nebbfgs> steps:   1806    -168.7087222        0.1529113079        5.65%  4.92             0.35822E-03        58.739    
 nebbfgs> steps:   1807    -168.7118634        0.1544799215        5.77%  4.93             0.62606E-03        58.739    
 nebbfgs> steps:   1808    -168.7160773        0.1703356889        6.02%  4.95             0.82201E-03        58.739    
 nebbfgs> steps:   1809    -168.7208134        0.1997532820        6.36%  4.97             0.95341E-03        58.739    
 nebbfgs> Increasing DNEB force constant to      60.50164458    
 nebbfgs> steps:   1810    -168.7200860        0.1432508408        6.19%  4.97             0.24695E-03        60.502    
 nebbfgs> steps:   1811    -168.7207692        0.2111643929        6.13%  4.97             0.41231E-03        60.502    
 nebbfgs> steps:   1812    -168.7191035        0.1741032599        5.97%  4.97             0.41714E-03        60.502    
 nebbfgs> steps:   1813    -168.7176586        0.2281297724        5.89%  4.97             0.56006E-03        60.502    
 nebbfgs> steps:   1814    -168.7177215        0.1435599323        5.88%  4.97             0.17694E-03        60.502    
 nebbfgs> Increasing DNEB force constant to      62.31669392    
 nebbfgs> steps:   1815    -168.7189860        0.1201042809        5.92%  4.97             0.25827E-03        62.317    
 nebbfgs> steps:   1816    -168.7208231        0.1262618422        5.98%  4.98             0.36258E-03        62.317    
 nebbfgs> steps:   1817    -168.7231995        0.1650290616        6.02%  4.99             0.57277E-03        62.317    
 nebbfgs> steps:   1818    -168.7252861        0.1882536400        6.05%  5.01             0.57631E-03        62.317    
 nebbfgs> steps:   1819    -168.7268207        0.2117607944        6.14%  5.02             0.71634E-03        62.317    
 nebbfgs> Increasing DNEB force constant to      64.18619474    
 nebbfgs> steps:   1820    -168.7289726        0.3488365795        6.28%  5.04             0.81375E-03        64.186    
 nebbfgs> steps:   1821    -168.7274880        0.2916441284        6.15%  5.02             0.57426E-03        64.186    
 nebbfgs> steps:   1822    -168.7245767        0.3405939535        5.93%  5.00             0.10478E-02        64.186    
 nebbfgs> steps:   1823    -168.7195235        0.2963159541        5.72%  4.96             0.14449E-02        64.186    
 nebbfgs> steps:   1824    -168.7183663        0.3473581368        5.79%  4.94             0.61710E-03        64.186    
 nebbfgs> Increasing DNEB force constant to      66.11178058    
 nebbfgs> steps:   1825    -168.7190671        0.2736234455        5.76%  4.94             0.34500E-03        66.112    
 writeprofile> NEB profile was saved to file "neb.EofS.1825"
 nebbfgs> steps:   1826    -168.7219133        0.3104959521        5.57%  4.96             0.13677E-02        66.112    
 nebbfgs> steps:   1827    -168.7201995        0.2052977983        5.65%  4.94             0.55351E-03        66.112    
 nebbfgs> steps:   1828    -168.7195722        0.1731574587        5.59%  4.94             0.26297E-03        66.112    
 nebbfgs> steps:   1829    -168.7197640        0.1342142425        5.50%  4.94             0.21036E-03        66.112    
 nebbfgs> Increasing DNEB force constant to      68.09513400    
 nebbfgs> steps:   1830    -168.7209986        0.2294518726        5.26%  4.96             0.95057E-03        68.095    
 nebbfgs> steps:   1831    -168.7203805        0.1705206119        5.23%  4.96             0.25588E-03        68.095    
 nebbfgs> steps:   1832    -168.7198592        0.1244303649        5.21%  4.95             0.25700E-03        68.095    
 nebbfgs> steps:   1833    -168.7200664        0.1177138275        5.23%  4.96             0.22372E-03        68.095    
 nebbfgs> steps:   1834    -168.7206263        0.1383191849        5.28%  4.98             0.55210E-03        68.095    
 nebbfgs> Increasing DNEB force constant to      70.13798802    
 nebbfgs> steps:   1835    -168.7217425        0.2461143361        5.39%  5.00             0.84282E-03        70.138    
 nebbfgs> steps:   1836    -168.7219175        0.2813223179        5.42%  5.00             0.24298E-03        70.138    
 nebbfgs> steps:   1837    -168.7195641        0.3799776564        5.49%  4.95             0.18731E-02        70.138    
 nebbfgs> steps:   1838    -168.7000596        0.5298060658        8.37%  4.85             0.51679E-02        70.138    
 nebbfgs> steps:   1839    -168.7108180        0.4658440011        6.35%  4.88             0.31061E-02        70.138    
 nebbfgs> Increasing DNEB force constant to      72.24212766    
 nebbfgs> steps:   1840    -168.7099011        0.4508726589        5.81%  4.87             0.11979E-02        72.242    
 nebbfgs> steps:   1841    -168.7060265        0.4106361350        5.85%  4.83             0.93979E-03        72.242    
 nebbfgs> steps:   1842    -168.6958877        0.4010651875        6.19%  4.76             0.20443E-02        72.242    
 nebbfgs> steps:   1843    -168.6874047        0.3367100658        6.43%  4.71             0.15434E-02        72.242    
 nebbfgs> steps:   1844    -168.6839732        0.2635130344        6.22%  4.69             0.77170E-03        72.242    
 nebbfgs> Increasing DNEB force constant to      74.40939149    
 nebbfgs> steps:   1845    -168.6860642        0.2300688048        5.77%  4.70             0.63344E-03        74.409    
 nebbfgs> steps:   1846    -168.6913361        0.2821905714        4.53%  4.77             0.17871E-02        74.409    
 nebbfgs> steps:   1847    -168.6895601        0.2577813462        4.45%  4.76             0.48560E-03        74.409    
 nebbfgs> steps:   1848    -168.6896566        0.1576201598        4.40%  4.76             0.16224E-03        74.409    
 nebbfgs> steps:   1849    -168.6905025        0.4583879425        4.49%  4.80             0.12530E-02        74.409    
 nebbfgs> Decreasing DNEB force constant to      72.24212766    
 nebbfgs> steps:   1850    -168.6898121        0.1980209437        4.13%  4.77             0.85646E-03        72.242    
 writeprofile> NEB profile was saved to file "neb.EofS.1850"
 nebbfgs> steps:   1851    -168.6895434        0.2104256757        4.01%  4.77             0.29032E-03        72.242    
 nebbfgs> steps:   1852    -168.6898553        0.1392241183        4.01%  4.78             0.17787E-03        72.242    
 nebbfgs> steps:   1853    -168.6906824        0.3780912676        4.33%  4.82             0.12664E-02        72.242    
 nebbfgs> steps:   1854    -168.6906349        0.1844512094        4.01%  4.80             0.61197E-03        72.242    
 nebbfgs> Decreasing DNEB force constant to      70.13798802    
 nebbfgs> steps:   1855    -168.6906526        0.1791176179        3.91%  4.80             0.28685E-03        70.138    
 nebbfgs> steps:   1856    -168.6909569        0.1178493292        3.95%  4.81             0.19934E-03        70.138    
 nebbfgs> steps:   1857    -168.6836405        0.7576232608        6.18%  5.03             0.51755E-02        70.138    
 nebbfgs> steps:   1858    -168.6939596        0.3050829307        4.07%  4.84             0.45051E-02        70.138    
 nebbfgs> steps:   1859    -168.6804371        0.6248054637        4.05%  4.79             0.20785E-02        70.138    
 nebbfgs> Decreasing DNEB force constant to      68.09513400    
 nebbfgs> steps:   1860    -168.6823237        0.5379294203        4.61%  4.76             0.11080E-02        68.095    
 nebbfgs> steps:   1861    -168.6712804        0.4661830786        6.30%  4.66             0.28884E-02        68.095    
 nebbfgs> steps:   1862    -168.6727400        0.2689115496        6.34%  4.64             0.82907E-03        68.095    
 nebbfgs> steps:   1863    -168.6746162        0.4588883558        4.75%  4.70             0.22529E-02        68.095    
 nebbfgs> steps:   1864    -168.6739166        0.2567645855        5.29%  4.67             0.10685E-02        68.095    
 nebbfgs> Decreasing DNEB force constant to      66.11178058    
 nebbfgs> steps:   1865    -168.6745246        0.2431219000        4.88%  4.68             0.62124E-03        66.112    
 nebbfgs> steps:   1866    -168.6760709        0.1781803904        4.38%  4.70             0.69317E-03        66.112    
 nebbfgs> steps:   1867    -168.6742619        0.6367517085        5.97%  4.90             0.50192E-02        66.112    
 nebbfgs> steps:   1868    -168.6783603        0.2639898678        3.83%  4.73             0.40316E-02        66.112    
 nebbfgs> steps:   1869    -168.6726632        0.4755022444        3.97%  4.72             0.10743E-02        66.112    
 nebbfgs> Decreasing DNEB force constant to      64.18619474    
 nebbfgs> steps:   1870    -168.6762740        0.3163911121        4.13%  4.71             0.50128E-03        64.186    
 nebbfgs> steps:   1871    -168.6533582        0.7771152576        3.89%  4.76             0.22697E-02        64.186    
 nebbfgs> steps:   1872    -168.6755464        0.2984816922        4.30%  4.71             0.18397E-02        64.186    
 nebbfgs> steps:   1873    -168.6694981        0.4663593053        4.41%  4.70             0.11203E-02        64.186    
 nebbfgs> steps:   1874    -168.6738034        0.2506639483        4.46%  4.69             0.56878E-03        64.186    
 nebbfgs> Decreasing DNEB force constant to      62.31669392    
 nebbfgs> steps:   1875    -168.6679519        0.5080376745        4.23%  4.71             0.12396E-02        62.317    
 writeprofile> NEB profile was saved to file "neb.EofS.1875"
 nebbfgs> steps:   1876    -168.6734150        0.2349047358        4.44%  4.70             0.82718E-03        62.317    
 nebbfgs> steps:   1877    -168.6699404        0.4095809363        4.42%  4.70             0.81585E-03        62.317    
 nebbfgs> steps:   1878    -168.6727684        0.1833059204        4.43%  4.70             0.48997E-03        62.317    
 nebbfgs> steps:   1879    -168.6726225        0.3235166874        4.33%  4.70             0.53345E-03        62.317    
 nebbfgs> Decreasing DNEB force constant to      60.50164458    
 nebbfgs> steps:   1880    -168.6730097        0.1495262758        4.37%  4.70             0.33312E-03        60.502    
 nebbfgs> steps:   1881    -168.6730497        0.1557409951        4.32%  4.70             0.16476E-03        60.502    
 nebbfgs> steps:   1882    -168.6733121        0.1429354388        4.26%  4.71             0.13018E-03        60.502    
 nebbfgs> steps:   1883    -168.6279208         1.135495618       10.18%  5.28             0.11944E-01        60.502    
 nebbfgs> steps:   1884    -168.6798541        0.3092996979        3.94%  4.79             0.10071E-01        60.502    
 nebbfgs> Decreasing DNEB force constant to      58.73946076    
 nebbfgs> steps:   1885    -168.6543785        0.6393523703        4.41%  4.71             0.26427E-02        58.739    
 nebbfgs> steps:   1886    -168.6648985        0.4124435950        4.91%  4.67             0.12286E-02        58.739    
 nebbfgs> steps:   1887    -168.6610997        0.5742230042        4.51%  4.70             0.23328E-02        58.739    
 nebbfgs> steps:   1888    -168.6636260        0.2641452392        5.49%  4.62             0.21507E-02        58.739    
 nebbfgs> steps:   1889    -168.6630266        0.3851626552        4.81%  4.66             0.13181E-02        58.739    
 nebbfgs> Decreasing DNEB force constant to      57.02860268    
 nebbfgs> steps:   1890    -168.6656145        0.1884575275        4.91%  4.65             0.59867E-03        57.029    
 nebbfgs> steps:   1891    -168.6666232        0.3543720404        4.39%  4.68             0.10696E-02        57.029    
 nebbfgs> steps:   1892    -168.6667290        0.1715549115        4.53%  4.66             0.58598E-03        57.029    
 nebbfgs> steps:   1893    -168.6665212        0.2064821232        4.34%  4.68             0.44075E-03        57.029    
 nebbfgs> steps:   1894    -168.6675283        0.1544725791        4.17%  4.69             0.33299E-03        57.029    
 nebbfgs> Increasing DNEB force constant to      58.73946076    
 nebbfgs> steps:   1895    -168.6378399        0.9537788047        8.82%  5.06             0.80397E-02        58.739    
 nebbfgs> steps:   1896    -168.6721444        0.2990708639        3.81%  4.74             0.67374E-02        58.739    
 nebbfgs> steps:   1897    -168.6520123        0.5600443759        4.02%  4.68             0.22989E-02        58.739    
 nebbfgs> steps:   1898    -168.6617753        0.3697776175        4.28%  4.66             0.89951E-03        58.739    
 nebbfgs> steps:   1899    -168.6569326        0.5872042589        4.07%  4.70             0.22562E-02        58.739    
 nebbfgs> Decreasing DNEB force constant to      57.02860268    
 nebbfgs> steps:   1900    -168.6609639        0.2619059612        4.76%  4.63             0.20067E-02        57.029    
 rwg> NEB coordinates were saved to xyz file "neb.1900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1900"
 nebbfgs> steps:   1901    -168.6595101        0.3862452757        4.36%  4.65             0.11554E-02        57.029    
 nebbfgs> steps:   1902    -168.6626376        0.1913588277        4.46%  4.65             0.56889E-03        57.029    
 nebbfgs> steps:   1903    -168.6640719        0.3471286364        4.14%  4.67             0.95123E-03        57.029    
 nebbfgs> steps:   1904    -168.6640795        0.1666861457        4.24%  4.66             0.50748E-03        57.029    
 nebbfgs> Decreasing DNEB force constant to      55.36757542    
 nebbfgs> steps:   1905    -168.6639667        0.2099197292        4.09%  4.67             0.41965E-03        55.368    
 nebbfgs> steps:   1906    -168.6649554        0.1537024475        3.97%  4.68             0.29634E-03        55.368    
 nebbfgs> steps:   1907    -168.6601686        0.5708960749        4.55%  4.86             0.45005E-02        55.368    
 nebbfgs> steps:   1908    -168.6670311        0.2351781853        3.67%  4.72             0.34741E-02        55.368    
 nebbfgs> steps:   1909    -168.6587920        0.4399562008        3.88%  4.70             0.11580E-02        55.368    
 nebbfgs> Decreasing DNEB force constant to      53.75492759    
 nebbfgs> steps:   1910    -168.6640603        0.2562993537        3.89%  4.69             0.60962E-03        53.755    
 nebbfgs> steps:   1911    -168.6460131        0.7320272093        3.74%  4.76             0.24420E-02        53.755    
 nebbfgs> steps:   1912    -168.6653338        0.2351969791        3.76%  4.70             0.19462E-02        53.755    
 nebbfgs> steps:   1913    -168.6617492        0.3533179360        3.82%  4.70             0.81840E-03        53.755    
 nebbfgs> steps:   1914    -168.6644799        0.1697913488        3.82%  4.69             0.42584E-03        53.755    
 nebbfgs> Decreasing DNEB force constant to      52.18925009    
 nebbfgs> steps:   1915    -168.6649109        0.3563316708        3.66%  4.71             0.78603E-03        52.189    
 nebbfgs> steps:   1916    -168.6653845        0.1513949483        3.76%  4.70             0.53244E-03        52.189    
 nebbfgs> steps:   1917    -168.6653055        0.1697833738        3.74%  4.70             0.23062E-03        52.189    
 nebbfgs> steps:   1918    -168.6658821        0.1275865113        3.71%  4.71             0.12564E-03        52.189    
 nebbfgs> steps:   1919    -168.6682544        0.2403912230        3.65%  4.74             0.65361E-03        52.189    
 nebbfgs> Decreasing DNEB force constant to      50.66917484    
 nebbfgs> steps:   1920    -168.6678997        0.1507404462        3.64%  4.73             0.20280E-03        50.669    
 nebbfgs> steps:   1921    -168.6683942        0.1266853147        3.73%  4.74             0.30418E-03        50.669    
 nebbfgs> steps:   1922    -168.6699532        0.1655307703        3.94%  4.76             0.53842E-03        50.669    
 nebbfgs> steps:   1923    -168.6733391        0.2364552675        4.47%  4.80             0.11333E-02        50.669    
 nebbfgs> steps:   1924    -168.6753151        0.1920404459        4.51%  4.82             0.43152E-03        50.669    
 nebbfgs> Decreasing DNEB force constant to      49.19337363    
 nebbfgs> steps:   1925    -168.6770268        0.1796176052        4.53%  4.83             0.35193E-03        49.193    
 writeprofile> NEB profile was saved to file "neb.EofS.1925"
 nebbfgs> steps:   1926    -168.6834544        0.2378954388        4.99%  4.89             0.14920E-02        49.193    
 nebbfgs> steps:   1927    -168.6827991        0.1790818583        4.63%  4.87             0.62543E-03        49.193    
 nebbfgs> steps:   1928    -168.6832999        0.1266187406        4.50%  4.86             0.28131E-03        49.193    
 nebbfgs> steps:   1929    -168.6870750        0.1425880584        4.55%  4.89             0.69180E-03        49.193    
 nebbfgs> Decreasing DNEB force constant to      47.76055693    
 nebbfgs> steps:   1930    -168.6957062        0.1996007145        4.99%  4.95             0.16458E-02        47.761    
 nebbfgs> steps:   1931    -168.7005973        0.2607834663        5.22%  4.97             0.10257E-02        47.761    
 nebbfgs> steps:   1932    -168.6967663        0.2524194611        4.75%  4.92             0.11171E-02        47.761    
 nebbfgs> steps:   1933    -168.6881188        0.2646069847        4.12%  4.85             0.19898E-02        47.761    
 nebbfgs> steps:   1934    -168.6636372        0.2767947769        4.34%  4.70             0.42975E-02        47.761    
 nebbfgs> Decreasing DNEB force constant to      46.36947274    
 nebbfgs> steps:   1935    -168.6735015        0.2214497603        3.93%  4.74             0.17033E-02        46.369    
 nebbfgs> steps:   1936    -168.6866011        0.2132261695        4.06%  4.83             0.24029E-02        46.369    
 nebbfgs> steps:   1937    -168.6856930        0.1710041957        3.99%  4.82             0.44370E-03        46.369    
 nebbfgs> steps:   1938    -168.6879997        0.1239453222        4.10%  4.84             0.41811E-03        46.369    
 nebbfgs> steps:   1939    -168.5802441         1.656442738       12.04%  5.77             0.18002E-01        46.369    
 nebbfgs> Decreasing DNEB force constant to      45.01890558    
 nebbfgs> steps:   1940    -168.6927884        0.3499264820        4.38%  4.89             0.16991E-01        45.019    
 nebbfgs> steps:   1941    -168.6172059        0.8916896032        3.93%  4.74             0.53406E-02        45.019    
 nebbfgs> steps:   1942    -168.6389594        0.5321581814        4.82%  4.66             0.38399E-02        45.019    
 nebbfgs> steps:   1943    -168.6537176        0.2258464939        4.45%  4.64             0.13055E-02        45.019    
 nebbfgs> steps:   1944    -168.6721640        0.4153606935        3.90%  4.76             0.37668E-02        45.019    
 nebbfgs> Decreasing DNEB force constant to      43.70767532    
 nebbfgs> steps:   1945    -168.6653265        0.2130825539        4.03%  4.69             0.20327E-02        43.708    
 nebbfgs> steps:   1946    -168.6668505        0.2262882896        3.92%  4.70             0.64392E-03        43.708    
 nebbfgs> steps:   1947    -168.6706724        0.1421480467        3.85%  4.72             0.53568E-03        43.708    
 nebbfgs> steps:   1948    -168.6429432         1.188356999        6.79%  5.18             0.10510E-01        43.708    
 nebbfgs> steps:   1949    -168.6795217        0.2538319420        3.82%  4.77             0.90034E-02        43.708    
 nebbfgs> Decreasing DNEB force constant to      42.43463623    
 nebbfgs> steps:   1950    -168.6653515        0.3416731392        3.73%  4.72             0.18184E-02        42.435    
 writeprofile> NEB profile was saved to file "neb.EofS.1950"
 nebbfgs> steps:   1951    -168.6673506        0.2315971468        3.80%  4.71             0.48710E-03        42.435    
 nebbfgs> steps:   1952    -168.6744963        0.4518878361        3.91%  4.79             0.23569E-02        42.435    
 nebbfgs> steps:   1953    -168.6701927        0.1737165798        3.81%  4.72             0.19219E-02        42.435    
 nebbfgs> steps:   1954    -168.6707397        0.2514423872        3.74%  4.73             0.58955E-03        42.435    
 nebbfgs> Decreasing DNEB force constant to      41.19867595    
 nebbfgs> steps:   1955    -168.6728691        0.1383427386        3.75%  4.74             0.33426E-03        41.199    
 nebbfgs> steps:   1956    -168.6772367        0.2443929609        3.70%  4.76             0.80397E-03        41.199    
 nebbfgs> steps:   1957    -168.6756744        0.1312117630        3.70%  4.75             0.37651E-03        41.199    
 nebbfgs> steps:   1958    -168.6764836        0.1247956661        3.66%  4.76             0.28260E-03        41.199    
 nebbfgs> steps:   1959    -168.6797108        0.1444953183        3.64%  4.79             0.65119E-03        41.199    
 nebbfgs> Decreasing DNEB force constant to      39.99871452    
 nebbfgs> steps:   1960    -168.6934266        0.2856945147        4.64%  4.92             0.30553E-02        39.999    
 nebbfgs> steps:   1961    -168.6872287        0.2218730564        3.85%  4.84             0.18022E-02        39.999    
 nebbfgs> steps:   1962    -168.6796793        0.1847028071        3.76%  4.78             0.18229E-02        39.999    
 nebbfgs> steps:   1963    -168.6821934        0.1254501005        3.73%  4.80             0.55273E-03        39.999    
 nebbfgs> steps:   1964    -168.6885309        0.2341193611        3.94%  4.86             0.15303E-02        39.999    
 nebbfgs> Decreasing DNEB force constant to      38.83370341    
 nebbfgs> steps:   1965    -168.6852809        0.1284396346        3.70%  4.82             0.85370E-03        38.834    
 nebbfgs> steps:   1966    -168.6862141        0.1131132184        3.76%  4.83             0.24274E-03        38.834    
 nebbfgs> steps:   1967    -168.6885454        0.1215024695        3.93%  4.85             0.51446E-03        38.834    
 nebbfgs> steps:   1968    -168.6974991        0.2378550459        4.86%  4.95             0.20488E-02        38.834    
 nebbfgs> steps:   1969    -168.6935348        0.1527263070        4.31%  4.90             0.11842E-02        38.834    
 nebbfgs> Decreasing DNEB force constant to      37.70262467    
 nebbfgs> steps:   1970    -168.6935865        0.1586307392        4.30%  4.89             0.24418E-03        37.703    
 nebbfgs> steps:   1971    -168.6942613        0.8842284584E-01    4.34%  4.90             0.13933E-03        37.703    
 nebbfgs> steps:   1972    -168.6970222        0.5109758707        5.60%  5.04             0.31515E-02        37.703    
 nebbfgs> steps:   1973    -168.6976943        0.2228411775        4.56%  4.93             0.25097E-02        37.703    
 nebbfgs> steps:   1974    -168.6855367        0.3823963269        4.27%  4.87             0.17962E-02        37.703    
 nebbfgs> Decreasing DNEB force constant to      36.60448997    
 nebbfgs> steps:   1975    -168.6863316        0.3237020654        4.11%  4.85             0.45989E-03        36.604    
 writeprofile> NEB profile was saved to file "neb.EofS.1975"
 nebbfgs> steps:   1976    -168.6836066        0.2498182867        4.21%  4.81             0.10763E-02        36.604    
 nebbfgs> steps:   1977    -168.6819418        0.1479640158        4.26%  4.79             0.67120E-03        36.604    
 nebbfgs> steps:   1978    -168.6845713        0.1623426207        4.10%  4.81             0.59293E-03        36.604    
 nebbfgs> steps:   1979    -168.6867991        0.1031087604        3.99%  4.83             0.44135E-03        36.604    
 nebbfgs> Increasing DNEB force constant to      37.70262467    
 nebbfgs> steps:   1980    -168.4975549         1.841038234       13.78%  5.90             0.17240E-01        37.703    
 nebbfgs> steps:   1981    -168.6929087        0.2767749191        4.07%  4.90             0.15791E-01        37.703    
 nebbfgs> steps:   1982    -168.6647327        0.4113662760        4.60%  4.74             0.39373E-02        37.703    
 nebbfgs> steps:   1983    -168.6726814        0.2989764716        4.39%  4.75             0.77522E-03        37.703    
 nebbfgs> steps:   1984    -168.6799865        0.2415214948        4.08%  4.79             0.12901E-02        37.703    
 nebbfgs> Decreasing DNEB force constant to      36.60448997    
 nebbfgs> steps:   1985    -168.6754542        0.1465459451        4.27%  4.75             0.10049E-02        36.604    
 nebbfgs> steps:   1986    -168.6801984        0.1531577949        4.00%  4.79             0.84091E-03        36.604    
 nebbfgs> steps:   1987    -168.6893546        0.1814840464        3.83%  4.87             0.18038E-02        36.604    
 nebbfgs> steps:   1988    -168.6893874        0.1685158890        3.87%  4.87             0.30088E-03        36.604    
 nebbfgs> steps:   1989    -168.6896173        0.9678285425E-01    3.86%  4.87             0.11291E-03        36.604    
 nebbfgs> Decreasing DNEB force constant to      35.53833978    
 nebbfgs> steps:   1990    -168.6934584        0.3955222313        4.59%  4.96             0.20544E-02        35.538    
 nebbfgs> steps:   1991    -168.6921051        0.1730716130        4.01%  4.89             0.15440E-02        35.538    
 nebbfgs> steps:   1992    -168.6894862        0.2733882910        3.87%  4.88             0.68286E-03        35.538    
 nebbfgs> steps:   1993    -168.6900208        0.1926487394        3.84%  4.87             0.26986E-03        35.538    
 nebbfgs> steps:   1994    -168.6878954        0.3679440606        4.01%  4.89             0.10516E-02        35.538    
 nebbfgs> Decreasing DNEB force constant to      34.50324251    
 nebbfgs> steps:   1995    -168.6899205        0.1723474831        3.94%  4.87             0.82800E-03        34.503    
 nebbfgs> steps:   1996    -168.6869532        0.2961028087        3.93%  4.86             0.67775E-03        34.503    
 nebbfgs> steps:   1997    -168.6890365        0.1504341531        3.95%  4.86             0.38081E-03        34.503    
 nebbfgs> steps:   1998    -168.6882637        0.3031668039        3.87%  4.87             0.71786E-03        34.503    
 nebbfgs> steps:   1999    -168.6894168        0.1328929210        3.94%  4.86             0.48925E-03        34.503    
 nebbfgs> Decreasing DNEB force constant to      33.49829369    
 nebbfgs> steps:   2000    -168.6883905        0.2170805311        3.92%  4.86             0.38253E-03        33.498    
 nebbfgs> Final DNEB force constant      33.49829369    
 newneb> mean image separation is       0.1871
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.xyz"
 Time to go through NEB:    2.5356329999999998     
 Reached maximal number of iterations limit.
 time= 2.54 sec (0. sec/iteration)
 Following    2 images are candidates for TS:    3   18  
 Index of first candidate is            4
bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2874        -3.2874        -3.2874     -0.230254547205E-03  0.226967147057E-03  -167.882935838      2.17    
 secdiag> predicted and actual gradient components,=   -0.2286108471       -0.2286165302    
 xmylbfgs> Eigenvalue and RMS=    -3.287377135         2.169604688     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.95951       -0.95949       -0.95953     -0.222882413681E-03  0.221922903847E-03  -167.882935838      8.78    
 secdiag> predicted and actual gradient components,=   -0.2224026588       -0.2224038838    
 eigenvalue increased from       -3.2873771352 to       -0.9594931574 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4724        -3.4723        -3.4724     -0.229825769679E-03  0.226353414490E-03  -167.882935838      1.42    
 secdiag> predicted and actual gradient components,=   -0.2280895921       -0.2280947863    
 xmylbfgs> Eigenvalue, RMS, % change=   -3.472333030        1.423011551        5.326559797     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7230        -3.7230        -3.7230     -0.223638345261E-03  0.219915353142E-03  -167.882935838      1.04    
 secdiag> predicted and actual gradient components,=   -0.2217768492       -0.2217805770    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.722971558        1.036967082        6.732217084        11.70018131     after      2 steps, step: 0.0253226814
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8834        -3.8834        -3.8835     -0.214584495183E-03  0.210701050776E-03  -167.882935838     0.968    
 secdiag> predicted and actual gradient components,=   -0.2126427730       -0.2126455263    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.883425338       0.9678228002        4.131759126        10.58581722     after      3 steps, step: 0.0244460504
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1031        -4.1031        -4.1031     -0.193968795088E-03  0.189865682557E-03  -167.882935838     0.994    
 secdiag> predicted and actual gradient components,=   -0.1919172388       -0.1919192699    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.103095336       0.9944117745        5.353762947        9.264317484     after      4 steps, step: 0.0566253551
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0882        -4.0882        -4.0882     -0.173914265332E-03  0.169826050183E-03  -167.882935838      1.68    
 secdiag> predicted and actual gradient components,=   -0.1718701578       -0.1718714171    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.088198521        1.676422040       0.3643858127        5.008885487     after      5 steps, step: 0.0523064146
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.2137        -4.2136        -4.2137     -0.180811345160E-03  0.176597689489E-03  -167.882935838     0.428    
 secdiag> predicted and actual gradient components,=   -0.1787045173       -0.1787063351    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.213638793       0.4281123945        2.977005821        2.623467795     after      6 steps, step: 0.0190836291
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.2366        -4.2365        -4.2366     -0.180503174391E-03  0.176266620713E-03  -167.882935838     0.305    
 secdiag> predicted and actual gradient components,=   -0.1783848976       -0.1783868570    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.236536674       0.3052762379       0.5404858386        3.501401364     after      7 steps, step: 0.0070185475
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.2841        -4.2841        -4.2842     -0.175148773650E-03  0.170864625744E-03  -167.882935838     0.369    
 secdiag> predicted and actual gradient components,=   -0.1730066997       -0.1730088181    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.284130583       0.3688765052        1.110935065        1.645416457     after      8 steps, step: 0.0285237352
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3052        -4.3051        -4.3052     -0.169772744130E-03  0.165467578142E-03  -167.882935838     0.761    
 secdiag> predicted and actual gradient components,=   -0.1676201611       -0.1676222039    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.305148561       0.7608914592       0.4882056471        1.593717065     after      9 steps, step: 0.0295590269
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3318        -4.3318        -4.3318     -0.166468840376E-03  0.162137048562E-03  -167.882935838     0.314    
 secdiag> predicted and actual gradient components,=   -0.1643029445       -0.1643048993    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.331774235       0.3138794859       0.6146597901        1.099864633     after     10 steps, step: 0.0115068581
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3456        -4.3455        -4.3456     -0.163656368557E-03  0.159310810574E-03  -167.882935838     0.218    
 secdiag> predicted and actual gradient components,=   -0.1614835896       -0.1614853785    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.345540276       0.2175875105       0.3167854759       0.9294981130     after     11 steps, step: 0.0111143208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3547        -4.3546        -4.3547     -0.161687527765E-03  0.157332868838E-03  -167.882935838     0.223    
 secdiag> predicted and actual gradient components,=   -0.1595101983       -0.1595118940    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.354641140       0.2232931740       0.2089922837       0.5251157024     after     12 steps, step: 0.0102416393
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3648        -4.3648        -4.3648     -0.159245763172E-03  0.154880966676E-03  -167.882935838     0.354    
 secdiag> predicted and actual gradient components,=   -0.1570633649       -0.1570650750    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.364778389       0.3535545229       0.2322511693       0.4407580660     after     13 steps, step: 0.0191139472
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3706        -4.3706        -4.3706     -0.158398060819E-03  0.154027451231E-03  -167.882935838     0.208    
 secdiag> predicted and actual gradient components,=   -0.1562127560       -0.1562144410    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.370591307       0.2081218775       0.1330007363       0.3649430098     after     14 steps, step: 0.0130958691
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3736        -4.3736        -4.3736     -0.159343872269E-03  0.154970288150E-03  -167.882935838     0.103    
 secdiag> predicted and actual gradient components,=   -0.1571570802       -0.1571587883    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.373565808       0.1028469996       0.6801088608E-01   0.2009211674     after     15 steps, step: 0.0040553949
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3759        -4.3759        -4.3759     -0.160219461407E-03  0.155843590875E-03  -167.882935838     0.782E-01
 secdiag> predicted and actual gradient components,=   -0.1580315261       -0.1580332471    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.375852261       0.7821880054E-01   0.5225159401E-01   0.1202269433     after     16 steps, step: 0.0034367022
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3781        -4.3781        -4.3781     -0.161432320112E-03  0.157054214213E-03  -167.882935838     0.107    
 secdiag> predicted and actual gradient components,=   -0.1592432672       -0.1592449988    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.378087573       0.1070779618       0.5105682107E-01   0.1032817371     after     17 steps, step: 0.0067069821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3798        -4.3798        -4.3798     -0.162774182940E-03  0.158394405503E-03  -167.882935838     0.105    
 secdiag> predicted and actual gradient components,=   -0.1605842942       -0.1605860323    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.379759123       0.1054641975       0.3816534230E-01   0.8920267736E-01 after     18 steps, step: 0.0075764089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3809        -4.3809        -4.3809     -0.163515973242E-03  0.159135104724E-03  -167.882935838     0.595E-01
 secdiag> predicted and actual gradient components,=   -0.1613255390       -0.1613272924    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.380850133       0.5949701260E-01   0.2490407517E-01   0.6305991275E-01 after     19 steps, step: 0.0029864300
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3819        -4.3819        -4.3819     -0.164707614886E-03  0.160325737653E-03  -167.882935838     0.523E-01
 secdiag> predicted and actual gradient components,=   -0.1625166763       -0.1625184547    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.381858883       0.5233657010E-01   0.2302104118E-01   0.4791938317E-01 after     20 steps, step: 0.0043109685
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3827        -4.3827        -4.3827     -0.166146496127E-03  0.161763804755E-03  -167.882935838     0.600E-01
 secdiag> predicted and actual gradient components,=   -0.1639551504       -0.1639569570    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.382672845       0.6001398562E-01   0.1857226599E-01   0.4158903164E-01 after     21 steps, step: 0.0039898284
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3832        -4.3832        -4.3832     -0.169436612453E-03  0.165053386809E-03  -167.882935838     0.987E-01
 secdiag> predicted and actual gradient components,=   -0.1672449996       -0.1672468652    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.383206932       0.9871389930E-01   0.1218486081E-01   0.3075486379E-01 after     22 steps, step: 0.0083977820
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3839        -4.3839        -4.3839     -0.169424422239E-03  0.165040536331E-03  -167.882935838     0.366E-01
 secdiag> predicted and actual gradient components,=   -0.1672324793       -0.1672343504    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.383867330       0.3664098633E-01   0.1506426429E-01   0.2724728954E-01 after     23 steps, step: 0.0013435169
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3841        -4.3841        -4.3841     -0.169642559797E-03  0.165258430656E-03  -167.882935838     0.346E-01
 secdiag> predicted and actual gradient components,=   -0.1674504952       -0.1674523708    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.384110614       0.3463673396E-01   0.5549236969E-02   0.2061266531E-01 after     24 steps, step: 0.0010552844
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3845        -4.3845        -4.3845     -0.170719083968E-03  0.166334571503E-03  -167.882935838     0.433E-01
 secdiag> predicted and actual gradient components,=   -0.1685268277       -0.1685287173    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.384493888       0.4328916668E-01   0.8741583061E-02   0.1429033494E-01 after     25 steps, step: 0.0026485906
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3845        -4.3845        -4.3846     -0.173477167436E-03  0.169092619245E-03  -167.882935838     0.107    
 secdiag> predicted and actual gradient components,=   -0.1712848933       -0.1712868231    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.384529571       0.1069435655       0.8138322303E-03   0.9555344150E-02 after     26 steps, step: 0.0056132497
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3850        -4.3850        -4.3850     -0.173155269437E-03  0.168770288894E-03  -167.882935838     0.290E-01
 secdiag> predicted and actual gradient components,=   -0.1709627792       -0.1709646995    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.384961892       0.2898040644E-01   0.9859158562E-02   0.1067291056E-01 after     27 steps, step: 0.0007994237
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3851        -4.3851        -4.3851     -0.173423111505E-03  0.169038042827E-03  -167.882935838     0.203E-01
 secdiag> predicted and actual gradient components,=   -0.1712305772       -0.1712324993    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385050091       0.2034223142E-01   0.2011369195E-02   0.1187032945E-01 after     28 steps, step: 0.0007335344
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3852        -4.3852        -4.3852     -0.174185138604E-03  0.169799961583E-03  -167.882935838     0.215E-01
 secdiag> predicted and actual gradient components,=   -0.1719925501       -0.1719944811    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385158387       0.2146590474E-01   0.2469604432E-02   0.4480923954E-02 after     29 steps, step: 0.0016973611
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3853        -4.3853        -4.3853     -0.175059409031E-03  0.170674079612E-03  -167.882935838     0.305E-01
 secdiag> predicted and actual gradient components,=   -0.1728667443       -0.1728686885    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385310816       0.3054752059E-01   0.3475898113E-02   0.5945416704E-02 after     30 steps, step: 0.0019617866
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3855        -4.3855        -4.3855     -0.176212154798E-03  0.171826667327E-03  -167.882935838     0.238E-01
 secdiag> predicted and actual gradient components,=   -0.1740194111       -0.1740213746    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385468836       0.2381816052E-01   0.3603260851E-02   0.7079033719E-02 after     31 steps, step: 0.0028941740
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3856        -4.3856        -4.3856     -0.176406448134E-03  0.172020848197E-03  -167.882935838     0.169E-01
 secdiag> predicted and actual gradient components,=   -0.1742136482       -0.1742156158    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385581199       0.1693681962E-01   0.2562103864E-02   0.6165272396E-02 after     32 steps, step: 0.0010635707
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3857        -4.3857        -4.3857     -0.176628353103E-03  0.172242637433E-03  -167.882935838     0.180E-01
 secdiag> predicted and actual gradient components,=   -0.1744354953       -0.1744374639    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385696942       0.1798794759E-01   0.2639093333E-02   0.5201129580E-02 after     33 steps, step: 0.0019293960
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3857        -4.3856        -4.3857     -0.176737179913E-03  0.172351523275E-03  -167.882935838     0.569E-01
 secdiag> predicted and actual gradient components,=   -0.1745443516       -0.1745463220    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385637918       0.5689227801E-01   0.1345838059E-02   0.1293290791E-02 after     34 steps, step: 0.0016270231
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3858        -4.3858        -4.3858     -0.176673662708E-03  0.172287887438E-03  -167.882935838     0.130E-01
 secdiag> predicted and actual gradient components,=   -0.1744807751       -0.1744827428    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385756523       0.1304657471E-01   0.2704310006E-02   0.1358508342E-02 after     35 steps, step: 0.0006996750
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3858        -4.3858        -4.3858     -0.176634440010E-03  0.172248646578E-03  -167.882935838     0.935E-02
 secdiag> predicted and actual gradient components,=   -0.1744415433       -0.1744435092    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385774695       0.9354956175E-02   0.4143545847E-03   0.3118653385E-02 after     36 steps, step: 0.0001854939
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3858        -4.3858        -4.3859     -0.176526870348E-03  0.172141037240E-03  -167.882935838     0.104E-01
 secdiag> predicted and actual gradient components,=   -0.1743339538       -0.1743359149    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385814345       0.1039821228E-01   0.9040553426E-03   0.1318406181E-02 after     37 steps, step: 0.0007986656
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3858        -4.3859     -0.176482919613E-03  0.172097056691E-03  -167.882935838     0.910E-02
 secdiag> predicted and actual gradient components,=   -0.1742899882       -0.1742919492    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385844181       0.9103833811E-02   0.6802644426E-03   0.1584313635E-02 after     38 steps, step: 0.0006811781
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3858        -4.3858        -4.3859     -0.176382303977E-03  0.171996455720E-03  -167.882935838     0.304E-01
 secdiag> predicted and actual gradient components,=   -0.1741893798       -0.1741913418    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385829498       0.3036512746E-01   0.3347814415E-03   0.3454852785E-03 after     39 steps, step: 0.0013334692
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176453472079E-03  0.172067585680E-03  -167.882935838     0.561E-02
 secdiag> predicted and actual gradient components,=   -0.1742605289       -0.1742624917    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385867717       0.5611185013E-02   0.8714093869E-03   0.5366308627E-03 after     40 steps, step: 0.0004770181
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176466683030E-03  0.172080793135E-03  -167.882935838     0.438E-02
 secdiag> predicted and actual gradient components,=   -0.1742737381       -0.1742757014    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385871159       0.4382329554E-02   0.7847475836E-04   0.9498834614E-03 after     41 steps, step: 0.0000745463
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176505775556E-03  0.172119874776E-03  -167.882935838     0.435E-02
 secdiag> predicted and actual gradient components,=   -0.1743128252       -0.1743147899    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385882095       0.4348496585E-02   0.2493459048E-03   0.3278204675E-03 after     42 steps, step: 0.0004995716
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176542412959E-03  0.172156505670E-03  -167.882935838     0.633E-02
 secdiag> predicted and actual gradient components,=   -0.1743494593       -0.1743514248    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385888589       0.6326028750E-02   0.1480768896E-03   0.3974224252E-03 after     43 steps, step: 0.0004623663
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176606406029E-03  0.172220494250E-03  -167.882935838     0.548E-02
 secdiag> predicted and actual gradient components,=   -0.1744134501       -0.1744154170    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385893128       0.5480105071E-02   0.1035015441E-03   0.2515782804E-03 after     44 steps, step: 0.0006747737
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176606029783E-03  0.172220115161E-03  -167.882935838     0.282E-02
 secdiag> predicted and actual gradient components,=   -0.1744130725       -0.1744150391    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385895907       0.2815648009E-02   0.6335849210E-04   0.1668599706E-03 after     45 steps, step: 0.0000964698
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176624535641E-03  0.172238619484E-03  -167.882935838     0.238E-02
 secdiag> predicted and actual gradient components,=   -0.1744315776       -0.1744335445    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385897477       0.2380302849E-02   0.3577835940E-04   0.9913682883E-04 after     46 steps, step: 0.0001026195
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176663567515E-03  0.172277649909E-03  -167.882935838     0.298E-02
 secdiag> predicted and actual gradient components,=   -0.1744706087       -0.1744725761    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385898818       0.2984359236E-02   0.3059431657E-04   0.6637266502E-04 after     47 steps, step: 0.0001887667
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176725420971E-03  0.172339501972E-03  -167.882935838     0.185E-02
 secdiag> predicted and actual gradient components,=   -0.1745324615       -0.1745344302    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385900187       0.1845534910E-02   0.3119857648E-04   0.6179288350E-04 after     48 steps, step: 0.0002240595
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176766991274E-03  0.172381071565E-03  -167.882935838     0.159E-02
 secdiag> predicted and actual gradient components,=   -0.1745740314       -0.1745760009    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385900992       0.1593151896E-02   0.1836765677E-04   0.4956622751E-04 after     49 steps, step: 0.0001473466
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176854035089E-03  0.172468114840E-03  -167.882935838     0.405E-02
 secdiag> predicted and actual gradient components,=   -0.1746610750       -0.1746630461    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385901481       0.4049434433E-02   0.1114759251E-04   0.2951524724E-04 after     50 steps, step: 0.0002812891
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176867998846E-03  0.172482077659E-03  -167.882935838     0.125E-02
 secdiag> predicted and actual gradient components,=   -0.1746750383       -0.1746770094    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385902414       0.1246802317E-02   0.2126405589E-04   0.3241164604E-04 after     51 steps, step: 0.0000516323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176871411981E-03  0.172485490481E-03  -167.882935838     0.112E-02
 secdiag> predicted and actual gradient components,=   -0.1746784512       -0.1746804224    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385902753       0.1124235808E-02   0.7727871731E-05   0.2899192598E-04 after     52 steps, step: 0.0000419609
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176907313204E-03  0.172521391050E-03  -167.882935838     0.155E-02
 secdiag> predicted and actual gradient components,=   -0.1747143521       -0.1747163236    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385903450       0.1546236845E-02   0.1590797763E-04   0.2363584813E-04 after     53 steps, step: 0.0001211551
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176977996063E-03  0.172592074051E-03  -167.882935838     0.546E-02
 secdiag> predicted and actual gradient components,=   -0.1747850351       -0.1747870071    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385903291       0.5455191412E-02   0.3631732082E-05   0.1227624613E-04 after     54 steps, step: 0.0002405779
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.176986705526E-03  0.172600782349E-03  -167.882935838     0.158E-02
 secdiag> predicted and actual gradient components,=   -0.1747937439       -0.1747957164    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385904427       0.1578740109E-02   0.2590369033E-04   0.2227195919E-04 after     55 steps, step: 0.0000358260
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.177005927867E-03  0.172620004378E-03  -167.882935838     0.964E-03
 secdiag> predicted and actual gradient components,=   -0.1748129661       -0.1748149389    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385904721       0.9641133979E-03   0.6705596880E-05   0.3260928548E-04 after     56 steps, step: 0.0000520756
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.177050022643E-03  0.172664098784E-03  -167.882935838     0.938E-03
 secdiag> predicted and actual gradient components,=   -0.1748570607       -0.1748590341    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385905041       0.9384372340E-03   0.7282479185E-05   0.1398807558E-04 after     57 steps, step: 0.0001191442
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.177080842548E-03  0.172694918518E-03  -167.882935838     0.124E-02
 secdiag> predicted and actual gradient components,=   -0.1748878805       -0.1748898544    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385905291       0.1237123193E-02   0.5700567053E-05   0.1298304582E-04 after     58 steps, step: 0.0000911990
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.177118627761E-03  0.172732703589E-03  -167.882935838     0.821E-03
 secdiag> predicted and actual gradient components,=   -0.1749256657       -0.1749276401    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385905444       0.8211991071E-03   0.3500252414E-05   0.9200819267E-05 after     59 steps, step: 0.0001016084
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3859        -4.3859        -4.3859     -0.177110774587E-03  0.172724850302E-03  -167.882935838     0.479E-03
 secdiag> predicted and actual gradient components,=   -0.1749178124       -0.1749197868    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.385905519       0.4787463274E-03   0.1699293017E-05   0.5199545371E-05 after     60 steps, step: 0.0000235825
 xmylbfgs> Smallest eigenvalue converged in   60 steps. Eigenvalue=     -4.3859055 RMS force=      0.0004787 % changes=    0.16993E-05    0.51995E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0014632685
 beig> Overlap with previous vector=      0.9759809
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.174920E+00   -0.438591E+01 -0.398190E-01  0.110000E+00    0.365772E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.87954821963728591        0.7309857558E-01 after      0 steps
 energy increase:    -167.879548219637     to     -167.874935955552     decreasing step to  0.20000000E-02
 mylbfgs> Energy and RMS force=    -167.88090587136105114        0.7070573536E-01 after      1 steps, step:  0.20000E-02
 mylbfgs> Energy and RMS force=    -167.88713374083224039        0.1417222035     after      2 steps, step:  0.12521E-01
 mylbfgs> Energy and RMS force=    -167.89443682820575532        0.1352188903     after      3 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.90168100793542294        0.1321137949     after      4 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.90645568873651428        0.1195562958     after      5 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.90974669572676703        0.6227851434E-01 after      6 steps, step:  0.16094E-01
 mylbfgs> Energy and RMS force=    -167.91128968532089516        0.6247801067E-01 after      7 steps, step:  0.48499E-02
 mylbfgs> Energy and RMS force=    -167.91498809512296475        0.8835958022E-01 after      8 steps, step:  0.18575E-01
 mylbfgs> Energy and RMS force=    -167.91518831228577824        0.1667704145     after      9 steps, step:  0.17923E-01
 mylbfgs> Energy and RMS force=    -167.91789476077789800        0.5553874612E-01 after     10 steps, step:  0.55191E-02
 mylbfgs> Energy and RMS force=    -167.91885567388800382        0.3963891331E-01 after     11 steps, step:  0.26864E-02
 mylbfgs> Energy and RMS force=    -167.92031061397420899        0.5325722538E-01 after     12 steps, step:  0.81401E-02
 mylbfgs> Energy and RMS force=    -167.92189208619191731        0.5634874751E-01 after     13 steps, step:  0.10014E-01
 mylbfgs> Energy and RMS force=    -167.92247609891575166        0.1258756179     after     14 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.92447254489150055        0.3787701437E-01 after     15 steps, step:  0.36804E-02
 mylbfgs> Energy and RMS force=    -167.92512079853418072        0.3555354952E-01 after     16 steps, step:  0.27076E-02
 mylbfgs> Energy and RMS force=    -167.92606208941035106        0.3899786888E-01 after     17 steps, step:  0.75765E-02
 mylbfgs> Energy and RMS force=    -167.92602837371657643        0.1022111353     after     18 steps, step:  0.10828E-01
 mylbfgs> Energy and RMS force=    -167.92706033671515797        0.1986055070E-01 after     19 steps, step:  0.26690E-02
 mylbfgs> Energy and RMS force=    -167.92716852408000250        0.1234756947E-01 after     20 steps, step:  0.86134E-03
 bfgsts> RMS grad=    0.1556175893E-01 subspace grad=    0.1234756947E-01 unscaled EF step length=    0.3981901601E-01

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.8936        -1.8936        -1.8936     -0.102071657892E-03  0.100178048058E-03  -167.927168524      1.60    
 secdiag> predicted and actual gradient components,=   -0.1011248530       -0.1011260636    
 xmylbfgs> Eigenvalue and RMS=    -1.893590719         1.596170071     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.59697       -0.59695       -0.59698     -0.100206734601E-03  0.996097674317E-04  -167.927168524      6.31    
 secdiag> predicted and actual gradient components,=   -0.9990825102E-01   -0.9991061843E-01
 eigenvalue increased from       -1.8935907194 to       -0.5969504983 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.0339        -2.0339        -2.0339     -0.102064890541E-03  0.100031008941E-03  -167.927168524      1.14    
 secdiag> predicted and actual gradient components,=   -0.1010479497       -0.1010492978    
 xmylbfgs> Eigenvalue, RMS, % change=   -2.033862795        1.141348074        6.896830775     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.2854        -2.2854        -2.2854     -0.102004257030E-03  0.997188455472E-04  -167.927168524     0.861    
 secdiag> predicted and actual gradient components,=   -0.1008615513       -0.1008632946    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.285393374       0.8614914067        11.00600810        17.14377312     after      2 steps, step: 0.0334269451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.4173        -2.4173        -2.4173     -0.101855485497E-03  0.994382023976E-04  -167.927168524     0.859    
 secdiag> predicted and actual gradient components,=   -0.1006468439       -0.1006488509    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.417265620       0.8587946148        5.455430489        15.86101347     after      3 steps, step: 0.0300933720
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.4884        -2.4884        -2.4885     -0.101644986444E-03  0.991565422623E-04  -167.927168524     0.795    
 secdiag> predicted and actual gradient components,=   -0.1004007644       -0.1004029322    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.488427361       0.7951899374        2.859707390        8.159128530     after      4 steps, step: 0.0368805848
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5295        -2.5295        -2.5295     -0.101648031091E-03  0.991185505370E-04  -167.927168524     0.350    
 secdiag> predicted and actual gradient components,=   -0.1003832908       -0.1003854516    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.529463590       0.3496831481        1.622329299        4.435642817     after      5 steps, step: 0.0079796095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5509        -2.5509        -2.5509     -0.101598236967E-03  0.990473175762E-04  -167.927168524     0.292    
 secdiag> predicted and actual gradient components,=   -0.1003227773       -0.1003249451    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.550902363       0.2919184550       0.8404387961        2.449133410     after      6 steps, step: 0.0094169557
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5715        -2.5715        -2.5715     -0.101473558743E-03  0.989020463464E-04  -167.927168524     0.275    
 secdiag> predicted and actual gradient components,=   -0.1001878025       -0.1001900012    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.571495266       0.2747743328       0.8008143310        1.634522773     after      7 steps, step: 0.0140818183
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5823        -2.5823        -2.5823     -0.101162328463E-03  0.985800031117E-04  -167.927168524     0.583    
 secdiag> predicted and actual gradient components,=   -0.9987116579E-01   -0.9987346769E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.582308139       0.5827485087       0.4187290118        1.216190101     after      8 steps, step: 0.0238621613
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5993        -2.5993        -2.5993     -0.101104925136E-03  0.985056217928E-04  -167.927168524     0.190    
 secdiag> predicted and actual gradient components,=   -0.9980527346E-01   -0.9980756864E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.599285996       0.1900998896       0.6531738705        1.069167854     after      9 steps, step: 0.0081406745
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6054        -2.6054        -2.6055     -0.101069673349E-03  0.984642272499E-04  -167.927168524     0.161    
 secdiag> predicted and actual gradient components,=   -0.9976695030E-01   -0.9976925833E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.605428637       0.1608730050       0.2357631592       0.8873970863     after     10 steps, step: 0.0048873120
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6145        -2.6145        -2.6145     -0.100955008094E-03  0.983404940769E-04  -167.927168524     0.173    
 secdiag> predicted and actual gradient components,=   -0.9964775109E-01   -0.9965010180E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.614496591       0.1727594422       0.3468336610       0.5817791142     after     11 steps, step: 0.0122651105
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6213        -2.6213        -2.6213     -0.100872862163E-03  0.982515317673E-04  -167.927168524     0.291    
 secdiag> predicted and actual gradient components,=   -0.9956219697E-01   -0.9956457555E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.621312612       0.2913180362       0.2600231937       0.6059550068     after     12 steps, step: 0.0173674196
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6276        -2.6276        -2.6276     -0.100848611424E-03  0.982210087273E-04  -167.927168524     0.152    
 secdiag> predicted and actual gradient components,=   -0.9953481008E-01   -0.9953722477E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.627584737       0.1522291630       0.2387030390       0.4981055494     after     13 steps, step: 0.0112761833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6303        -2.6302        -2.6303     -0.100908332911E-03  0.982780744891E-04  -167.927168524     0.103    
 secdiag> predicted and actual gradient components,=   -0.9959320370E-01   -0.9959562445E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.630240499       0.1031612714       0.1009703306       0.3394323503     after     14 steps, step: 0.0027817672
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6336        -2.6336        -2.6337     -0.101034596781E-03  0.984009508045E-04  -167.927168524     0.943E-01
 secdiag> predicted and actual gradient components,=   -0.9971777379E-01   -0.9972020136E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.633628027       0.9427511410E-01   0.1286258917       0.2294663482     after     15 steps, step: 0.0071038345
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6359        -2.6358        -2.6359     -0.101131891171E-03  0.984960246626E-04  -167.927168524     0.173    
 secdiag> predicted and actual gradient components,=   -0.9981395792E-01   -0.9981640787E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.635848550       0.1731158298       0.8424318600E-01   0.2127607191     after     16 steps, step: 0.0108756715
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6374        -2.6374        -2.6374     -0.101158326061E-03  0.985209564419E-04  -167.927168524     0.862E-01
 secdiag> predicted and actual gradient components,=   -0.9983964125E-01   -0.9984210240E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.637351580       0.8624457765E-01   0.5699012660E-01   0.1411853023     after     17 steps, step: 0.0055436943
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6378        -2.6378        -2.6378     -0.101140405803E-03  0.985025806415E-04  -167.927168524     0.451E-01
 secdiag> predicted and actual gradient components,=   -0.9982149322E-01   -0.9982394867E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.637807068       0.4514825526E-01   0.1726770573E-01   0.7424799144E-01 after     18 steps, step: 0.0014489181
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6382        -2.6382        -2.6382     -0.101127236775E-03  0.984890657492E-04  -167.927168524     0.381E-01
 secdiag> predicted and actual gradient components,=   -0.9980815126E-01   -0.9981060582E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.638152856       0.3806283340E-01   0.1310717223E-01   0.3037261465E-01 after     19 steps, step: 0.0011281048
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6387        -2.6387        -2.6387     -0.101121991776E-03  0.984832966537E-04  -167.927168524     0.470E-01
 secdiag> predicted and actual gradient components,=   -0.9980264421E-01   -0.9980510295E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.638677025       0.4700943432E-01   0.1986484435E-01   0.3296941286E-01 after     20 steps, step: 0.0031810064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6388        -2.6388        -2.6388     -0.101133839223E-03  0.984950199268E-04  -167.927168524     0.933E-01
 secdiag> predicted and actual gradient components,=   -0.9981442957E-01   -0.9981689831E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.638801192       0.9334234657E-01   0.4705430064E-02   0.2456933968E-01 after     21 steps, step: 0.0043626633
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6392        -2.6392        -2.6392     -0.101148486635E-03  0.985092572705E-04  -167.927168524     0.293E-01
 secdiag> predicted and actual gradient components,=   -0.9982887195E-01   -0.9983134268E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639211308       0.2934471368E-01   0.1553935376E-01   0.2024405263E-01 after     22 steps, step: 0.0008200053
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6393        -2.6393        -2.6394     -0.101167182578E-03  0.985278462906E-04  -167.927168524     0.192E-01
 secdiag> predicted and actual gradient components,=   -0.9984751443E-01   -0.9984998745E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639318148       0.1918775103E-01   0.4048030189E-02   0.1958675491E-01 after     23 steps, step: 0.0007447858
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6394        -2.6394        -2.6395     -0.101199941724E-03  0.985605007315E-04  -167.927168524     0.184E-01
 secdiag> predicted and actual gradient components,=   -0.9988022123E-01   -0.9988269779E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639423000       0.1844549647E-01   0.3972537628E-02   0.8020407008E-02 after     24 steps, step: 0.0013777908
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6395        -2.6395        -2.6395     -0.101249518139E-03  0.986100366731E-04  -167.927168524     0.469E-01
 secdiag> predicted and actual gradient components,=   -0.9992977741E-01   -0.9993225655E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639463251       0.4692417812E-01   0.1524967533E-02   0.5497444581E-02 after     25 steps, step: 0.0017875186
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6396     -0.101261171039E-03  0.986215983971E-04  -167.927168524     0.128E-01
 secdiag> predicted and actual gradient components,=   -0.9994138472E-01   -0.9994386479E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639554452       0.1281378259E-01   0.3455142477E-02   0.4980057319E-02 after     26 steps, step: 0.0004806254
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6396     -0.101265960183E-03  0.986263688958E-04  -167.927168524     0.826E-02
 secdiag> predicted and actual gradient components,=   -0.9994616454E-01   -0.9994864479E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639573192       0.8262923490E-02   0.7099699029E-03   0.4165087849E-02 after     27 steps, step: 0.0002458163
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6396     -0.101278400365E-03  0.986387919681E-04  -167.927168524     0.895E-02
 secdiag> predicted and actual gradient components,=   -0.9995859617E-01   -0.9996107694E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639590300       0.8953477035E-02   0.6481473220E-03   0.1358112623E-02 after     28 steps, step: 0.0004100905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6396     -0.101298917400E-03  0.986592950483E-04  -167.927168524     0.167E-01
 secdiag> predicted and actual gradient components,=   -0.9997910622E-01   -0.9998158903E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639604105       0.1665449983E-01   0.5229795996E-03   0.1171123532E-02 after     29 steps, step: 0.0006047967
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6397     -0.101311648592E-03  0.986720126548E-04  -167.927168524     0.678E-02
 secdiag> predicted and actual gradient components,=   -0.9999183062E-01   -0.9999431308E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639617750       0.6776712326E-02   0.5169504176E-03   0.1039927314E-02 after     30 steps, step: 0.0002854109
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6397     -0.101317156521E-03  0.986775160072E-04  -167.927168524     0.504E-02
 secdiag> predicted and actual gradient components,=   -0.9999733626E-01   -0.9999981869E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639622294       0.5039373142E-02   0.1721292609E-03   0.6890787886E-03 after     31 steps, step: 0.0001167141
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6396        -2.6396        -2.6397     -0.101331004259E-03  0.986913578913E-04  -167.927168524     0.517E-02
 secdiag> predicted and actual gradient components,=   -0.1000111811       -0.1000136634    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639628178       0.5174769762E-02   0.2229273513E-03   0.3950562284E-03 after     32 steps, step: 0.0002441645
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101353786278E-03  0.987141330313E-04  -167.927168524     0.490E-02
 secdiag> predicted and actual gradient components,=   -0.1000339597       -0.1000364419    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639635055       0.4896279292E-02   0.2604981936E-03   0.4834249642E-03 after     33 steps, step: 0.0003585753
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101384597031E-03  0.987449434149E-04  -167.927168524     0.907E-02
 secdiag> predicted and actual gradient components,=   -0.1000647702       -0.1000672527    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639635525       0.9074524710E-02   0.1783462825E-04   0.2783327754E-03 after     34 steps, step: 0.0004689874
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101379121418E-03  0.987394638230E-04  -167.927168524     0.233E-02
 secdiag> predicted and actual gradient components,=   -0.1000592926       -0.1000617751    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639639382       0.2327042901E-02   0.1460845777E-03   0.1639191799E-03 after     35 steps, step: 0.0001143869
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101378637794E-03  0.987389796876E-04  -167.927168524     0.158E-02
 secdiag> predicted and actual gradient components,=   -0.1000588087       -0.1000612911    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639639910       0.1582545039E-02   0.2002035386E-04   0.1661049023E-03 after     36 steps, step: 0.0000348545
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101382859356E-03  0.987432003967E-04  -167.927168524     0.147E-02
 secdiag> predicted and actual gradient components,=   -0.1000630299       -0.1000655121    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639640765       0.1467871580E-02   0.3240631882E-04   0.5242666619E-04 after     37 steps, step: 0.0001067881
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101391474260E-03  0.987518150168E-04  -167.927168524     0.362E-02
 secdiag> predicted and actual gradient components,=   -0.1000716446       -0.1000741261    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639641066       0.3616458725E-02   0.1140506358E-04   0.4381137870E-04 after     38 steps, step: 0.0001667638
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101391495178E-03  0.987518353952E-04  -167.927168524     0.132E-02
 secdiag> predicted and actual gradient components,=   -0.1000716653       -0.1000741469    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639641602       0.1324963750E-02   0.2028013077E-04   0.3168519204E-04 after     39 steps, step: 0.0000229396
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101392629290E-03  0.987529692793E-04  -167.927168524     0.852E-03
 secdiag> predicted and actual gradient components,=   -0.1000727993       -0.1000752809    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639641794       0.8517343738E-03   0.7271869378E-05   0.2755199868E-04 after     40 steps, step: 0.0000357097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101394137545E-03  0.987544774489E-04  -167.927168524     0.946E-03
 secdiag> predicted and actual gradient components,=   -0.1000743075       -0.1000767888    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639641950       0.9464864957E-03   0.5903388494E-05   0.1317525744E-04 after     41 steps, step: 0.0000501317
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101394229631E-03  0.987545693079E-04  -167.927168524     0.106E-02
 secdiag> predicted and actual gradient components,=   -0.1000743995       -0.1000768804    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642203       0.1056399021E-02   0.9609553454E-05   0.1551294138E-04 after     42 steps, step: 0.0000680547
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101390873141E-03  0.987512128461E-04  -167.927168524     0.331E-02
 secdiag> predicted and actual gradient components,=   -0.1000710430       -0.1000735231    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642058       0.3306694727E-02   0.5503021525E-05   0.4106532458E-05 after     43 steps, step: 0.0001275807
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101390968894E-03  0.987513081157E-04  -167.927168524     0.785E-03
 secdiag> predicted and actual gradient components,=   -0.1000711385       -0.1000736187    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642535       0.7849002608E-03   0.1806550430E-04   0.1256248377E-04 after     44 steps, step: 0.0000334628
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101389914931E-03  0.987502541818E-04  -167.927168524     0.529E-03
 secdiag> predicted and actual gradient components,=   -0.1000700846       -0.1000725647    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642602       0.5290979570E-03   0.2526714406E-05   0.2059221825E-04 after     45 steps, step: 0.0000153627
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101386647202E-03  0.987469863105E-04  -167.927168524     0.563E-03
 secdiag> predicted and actual gradient components,=   -0.1000668168       -0.1000692968    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642719       0.5627547007E-03   0.4442095964E-05   0.6968810257E-05 after     46 steps, step: 0.0000488837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101384020013E-03  0.987443590645E-04  -167.927168524     0.973E-03
 secdiag> predicted and actual gradient components,=   -0.1000641895       -0.1000666695    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642784       0.9728931752E-03   0.2451822364E-05   0.6893918219E-05 after     47 steps, step: 0.0000468992
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6397        -2.6396        -2.6397     -0.101382656510E-03  0.987429954762E-04  -167.927168524     0.368E-03
 secdiag> predicted and actual gradient components,=   -0.1000628260       -0.1000653058    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.639642840       0.3676002978E-03   0.2136552051E-05   0.4588374363E-05 after     48 steps, step: 0.0000293946
 xmylbfgs> Smallest eigenvalue converged in   48 steps. Eigenvalue=     -2.6396428 RMS force=      0.0003676 % changes=    0.21366E-05    0.45884E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0012769537
 beig> Overlap with previous vector=      0.9864977
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.100065E+00   -0.263964E+01 -0.378543E-01  0.121000E+00    0.829936E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92538690937263368        0.1586568697E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92553636249277815        0.1362122130E-01 after      1 steps, step:  0.38383E-02
 mylbfgs> Energy and RMS force=    -167.92563867124127341        0.1388596036E-01 after      2 steps, step:  0.17831E-02
 mylbfgs> Energy and RMS force=    -167.92575251704022321        0.1528002895E-01 after      3 steps, step:  0.38161E-02
 mylbfgs> Energy and RMS force=    -167.92580734452582192        0.1298975916E-01 after      4 steps, step:  0.15346E-02
 mylbfgs> Energy and RMS force=    -167.92583572297624528        0.6792479222E-02 after      5 steps, step:  0.42937E-03
 mylbfgs> Energy and RMS force=    -167.92585568571567478        0.4471901887E-02 after      6 steps, step:  0.61017E-03
 mylbfgs> Energy and RMS force=    -167.92586958602140612        0.4213731066E-02 after      7 steps, step:  0.75047E-03
 mylbfgs> Energy and RMS force=    -167.92587160044504913        0.9989416351E-02 after      8 steps, step:  0.10718E-02
 mylbfgs> Energy and RMS force=    -167.92588340701243510        0.2555638201E-02 after      9 steps, step:  0.21063E-03
 mylbfgs> Energy and RMS force=    -167.92588547841430113        0.1766804663E-02 after     10 steps, step:  0.12018E-03
 mylbfgs> Energy and RMS force=    -167.92588818137198814        0.1819157303E-02 after     11 steps, step:  0.28294E-03
 mylbfgs> Energy and RMS force=    -167.92588926784091541        0.3579136383E-02 after     12 steps, step:  0.35251E-03
 mylbfgs> Energy and RMS force=    -167.92589085493730749        0.1172587978E-02 after     13 steps, step:  0.11842E-03
 mylbfgs> Energy and RMS force=    -167.92589133312719696        0.7475294357E-03 after     14 steps, step:  0.82167E-04
 mylbfgs> Energy and RMS force=    -167.92589168852126136        0.7475665616E-03 after     15 steps, step:  0.95675E-04
 mylbfgs> Energy and RMS force=    -167.92589210720529991        0.6073494680E-03 after     16 steps, step:  0.13427E-03
 mylbfgs> Energy and RMS force=    -167.92589187767981684        0.1905480208E-02 after     17 steps, step:  0.17465E-03
 mylbfgs> Energy and RMS force=    -167.92589231613641232        0.3137191750E-03 after     18 steps, step:  0.69890E-04
 mylbfgs> Energy and RMS force=    -167.92589234703899592        0.2575796130E-03 after     19 steps, step:  0.12906E-04
 mylbfgs> Energy and RMS force=    -167.92589243605496563        0.2576405721E-03 after     20 steps, step:  0.63443E-04
 bfgsts> RMS grad=    0.1099451269E-02 subspace grad=    0.2576405721E-03 unscaled EF step length=    0.3785433230E-01

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1113        -3.1113        -3.1113      0.985741419868E-05 -0.129687026629E-04  -167.925892436     0.963    
 secdiag> predicted and actual gradient components,=    0.1141305843E-01    0.1141206578E-01
 xmylbfgs> Eigenvalue and RMS=    -3.111266031        0.9625493021     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1400        -1.1400        -1.1400      0.107867324459E-04 -0.119267342598E-04  -167.925892436      5.24    
 secdiag> predicted and actual gradient components,=    0.1135673335E-01    0.1134888301E-01
 eigenvalue increased from       -3.1112660311 to       -1.1399781387 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1839        -3.1838        -3.1839      0.982058034538E-05 -0.130044465152E-04  -167.925892436     0.465    
 secdiag> predicted and actual gradient components,=    0.1141251343E-01    0.1141083730E-01
 xmylbfgs> Eigenvalue, RMS, % change=   -3.183843265       0.4647155271        2.279547958     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2159        -3.2159        -3.2159      0.980287509833E-05 -0.130187614218E-04  -167.925892436     0.284    
 secdiag> predicted and actual gradient components,=    0.1141081826E-01    0.1140847743E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.215862953       0.2838677693       0.9956794730        3.252530440     after      2 steps, step: 0.0114380581
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2250        -3.2250        -3.2250      0.979737501439E-05 -0.130223590418E-04  -167.925892436     0.341    
 secdiag> predicted and actual gradient components,=    0.1140986703E-01    0.1140724493E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.224960611       0.3411388616       0.2821013733        1.274972021     after      3 steps, step: 0.0081934390
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2323        -3.2323        -3.2324      0.979348183705E-05 -0.130258127058E-04  -167.925892436     0.177    
 secdiag> predicted and actual gradient components,=    0.1140964727E-01    0.1140699608E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.232307362       0.1768698948       0.2272912445       0.5087514261     after      4 steps, step: 0.0040994508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2375        -3.2375        -3.2375      0.979055076300E-05 -0.130280628809E-04  -167.925892436     0.128    
 secdiag> predicted and actual gradient components,=    0.1140930682E-01    0.1140665528E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.237488566       0.1282615987       0.1600377450       0.3869652378     after      5 steps, step: 0.0058727059
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2406        -3.2406        -3.2406      0.978914169991E-05 -0.130297547685E-04  -167.925892436     0.133    
 secdiag> predicted and actual gradient components,=    0.1140944823E-01    0.1140675883E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240589452       0.1334404173       0.9568894734E-01   0.2555735539     after      6 steps, step: 0.0047755554
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2440        -3.2439        -3.2440      0.978690533771E-05 -0.130308617088E-04  -167.925892436     0.171    
 secdiag> predicted and actual gradient components,=    0.1140888352E-01    0.1140610298E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.243932555       0.1709037409       0.1030571202       0.1986474533     after      7 steps, step: 0.0099116075
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2463        -3.2463        -3.2463      0.978650385264E-05 -0.130327838690E-04  -167.925892436     0.760E-01
 secdiag> predicted and actual gradient components,=    0.1140964386E-01    0.1140683700E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.246256138       0.7604746902E-01   0.7157731335E-01   0.1745606680     after      8 steps, step: 0.0034255954
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2473        -3.2473        -3.2474      0.978629665838E-05 -0.130336333939E-04  -167.925892436     0.696E-01
 secdiag> predicted and actual gradient components,=    0.1140996503E-01    0.1140714322E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.247312830       0.6962661154E-01   0.3254048825E-01   0.1040945100     after      9 steps, step: 0.0022982997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2488        -3.2488        -3.2488      0.978566782806E-05 -0.130344425031E-04  -167.925892436     0.664E-01
 secdiag> predicted and actual gradient components,=    0.1141005517E-01    0.1140723593E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.248750773       0.6644480218E-01   0.4426141838E-01   0.7678750374E-01 after     10 steps, step: 0.0047067455
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2482        -3.2482        -3.2482      0.978378153604E-05 -0.130319985203E-04  -167.925892436     0.196    
 secdiag> predicted and actual gradient components,=    0.1140789003E-01    0.1140500554E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.248193190       0.1963834944       0.1716594837E-01   0.2710306789E-01 after     11 steps, step: 0.0079531331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2500        -3.2500        -3.2500      0.978362049864E-05 -0.130336321718E-04  -167.925892436     0.396E-01
 secdiag> predicted and actual gradient components,=    0.1140862634E-01    0.1140577228E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.249987755       0.3955780312E-01   0.5521759111E-01   0.3806112136E-01 after     12 steps, step: 0.0022587421
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2502        -3.2502        -3.2502      0.978337652668E-05 -0.130335850201E-04  -167.925892436     0.278E-01
 secdiag> predicted and actual gradient components,=    0.1140848077E-01    0.1140562664E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250184529       0.2780507433E-01   0.6054242596E-02   0.6126849070E-01 after     13 steps, step: 0.0006695227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2505        -3.2505        -3.2505      0.978258401574E-05 -0.130331041817E-04  -167.925892436     0.284E-01
 secdiag> predicted and actual gradient components,=    0.1140784410E-01    0.1140497488E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250496337       0.2839690601E-01   0.9592646624E-02   0.1564630846E-01 after     14 steps, step: 0.0022525422
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2506        -3.2506        -3.2506      0.978226702841E-05 -0.130328413093E-04  -167.925892436     0.718E-01
 secdiag> predicted and actual gradient components,=    0.1140755417E-01    0.1140467828E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250550374       0.7176244021E-01   0.1662368906E-02   0.1125485606E-01 after     15 steps, step: 0.0023998450
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2508        -3.2508        -3.2508      0.978201560997E-05 -0.130327993588E-04  -167.925892436     0.226E-01
 secdiag> predicted and actual gradient components,=    0.1140740748E-01    0.1140452501E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250759783       0.2255659124E-01   0.6441863266E-02   0.8104125084E-02 after     16 steps, step: 0.0005855511
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2508        -3.2508        -3.2509      0.978198718826E-05 -0.130328323564E-04  -167.925892436     0.150E-01
 secdiag> predicted and actual gradient components,=    0.1140740977E-01    0.1140452591E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250821310       0.1503677480E-01   0.1892649780E-02   0.8334391124E-02 after     17 steps, step: 0.0004845108
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2509        -3.2509        -3.2509      0.978195868129E-05 -0.130328666614E-04  -167.925892436     0.167E-01
 secdiag> predicted and actual gradient components,=    0.1140741267E-01    0.1140453070E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250884069       0.1666423783E-01   0.1930543539E-02   0.3823156781E-02 after     18 steps, step: 0.0009044840
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2510        -3.2510        -3.2510      0.978185207146E-05 -0.130328283774E-04  -167.925892436     0.210E-01
 secdiag> predicted and actual gradient components,=    0.1140734022E-01    0.1140446613E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250952353       0.2100963195E-01   0.2100418740E-02   0.4030921730E-02 after     19 steps, step: 0.0012077461
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2510        -3.2510        -3.2510      0.978159647502E-05 -0.130326044427E-04  -167.925892436     0.217E-01
 secdiag> predicted and actual gradient components,=    0.1140710046E-01    0.1140423100E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250984047       0.2166315623E-01   0.9749169192E-03   0.3075315182E-02 after     20 steps, step: 0.0012792996
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2510        -3.2510        -3.2511      0.978158672638E-05 -0.130326232579E-04  -167.925892436     0.972E-02
 secdiag> predicted and actual gradient components,=    0.1140710499E-01    0.1140423401E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251012543       0.9720577940E-02   0.8765073698E-03   0.1851415744E-02 after     21 steps, step: 0.0002586594
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2510        -3.2511      0.978151484787E-05 -0.130325685745E-04  -167.925892436     0.876E-02
 secdiag> predicted and actual gradient components,=    0.1140704171E-01    0.1140416852E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251029775       0.8763693404E-02   0.5300460901E-03   0.1406548814E-02 after     22 steps, step: 0.0002791578
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978135685159E-05 -0.130324312977E-04  -167.925892436     0.878E-02
 secdiag> predicted and actual gradient components,=    0.1140689407E-01    0.1140401857E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251050477       0.8780657301E-02   0.6367737904E-03   0.1166816505E-02 after     23 steps, step: 0.0005738755
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978146965736E-05 -0.130325485372E-04  -167.925892436     0.203E-01
 secdiag> predicted and actual gradient components,=    0.1140700910E-01    0.1140413418E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251054891       0.2029233162E-01   0.1357871341E-03   0.7725600599E-03 after     24 steps, step: 0.0010072424
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978136890240E-05 -0.130324679901E-04  -167.925892436     0.495E-02
 secdiag> predicted and actual gradient components,=    0.1140691845E-01    0.1140404361E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251075304       0.4945960073E-02   0.6278872654E-03   0.7636735469E-03 after     25 steps, step: 0.0001931209
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978141326868E-05 -0.130325157954E-04  -167.925892436     0.328E-02
 secdiag> predicted and actual gradient components,=    0.1140696453E-01    0.1140409050E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251078559       0.3282669337E-02   0.1001172691E-03   0.7280039059E-03 after     26 steps, step: 0.0001065089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978152075959E-05 -0.130326266685E-04  -167.925892436     0.363E-02
 secdiag> predicted and actual gradient components,=    0.1140707371E-01    0.1140420092E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251081921       0.3633230710E-02   0.1033956674E-03   0.2035128330E-03 after     27 steps, step: 0.0002497366
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978162634624E-05 -0.130327322836E-04  -167.925892436     0.101E-01
 secdiag> predicted and actual gradient components,=    0.1140717931E-01    0.1140430604E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251082026       0.1010351860E-01   0.3231709167E-05   0.1066273732E-03 after     28 steps, step: 0.0003273312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978163060950E-05 -0.130327403838E-04  -167.925892436     0.302E-02
 secdiag> predicted and actual gradient components,=    0.1140718550E-01    0.1140431250E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251085813       0.3024181712E-02   0.1165073208E-03   0.1197390262E-03 after     29 steps, step: 0.0000623392
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978164001708E-05 -0.130327509567E-04  -167.925892436     0.196E-02
 secdiag> predicted and actual gradient components,=    0.1140719549E-01    0.1140432230E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251087003       0.1957742928E-02   0.3658806091E-04   0.1530953391E-03 after     30 steps, step: 0.0000734347
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978166195864E-05 -0.130327742625E-04  -167.925892436     0.222E-02
 secdiag> predicted and actual gradient components,=    0.1140721811E-01    0.1140434461E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251088374       0.2217211127E-02   0.4216712377E-04   0.7875516926E-04 after     31 steps, step: 0.0001588780
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978170393751E-05 -0.130328175487E-04  -167.925892436     0.191E-02
 secdiag> predicted and actual gradient components,=    0.1140726074E-01    0.1140438755E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251089690       0.1912123764E-02   0.4049683369E-04   0.8266394038E-04 after     32 steps, step: 0.0001681045
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978174409738E-05 -0.130328575381E-04  -167.925892436     0.479E-02
 secdiag> predicted and actual gradient components,=    0.1140730082E-01    0.1140442755E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251089455       0.4787760664E-02   0.7244698387E-05   0.3325213823E-04 after     33 steps, step: 0.0002171511
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978175074806E-05 -0.130328652972E-04  -167.925892436     0.102E-02
 secdiag> predicted and actual gradient components,=    0.1140730802E-01    0.1140443482E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251090537       0.1018231108E-02   0.3327953149E-04   0.2603483551E-04 after     34 steps, step: 0.0000697233
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978175992827E-05 -0.130328745627E-04  -167.925892436     0.736E-03
 secdiag> predicted and actual gradient components,=    0.1140731725E-01    0.1140444407E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251090658       0.7363733119E-03   0.3726548807E-05   0.3700607906E-04 after     35 steps, step: 0.0000185064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978179369326E-05 -0.130329085835E-04  -167.925892436     0.100E-02
 secdiag> predicted and actual gradient components,=    0.1140735114E-01    0.1140447774E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251090875       0.1000722603E-02   0.6677929419E-05   0.1040447798E-04 after     36 steps, step: 0.0000646010
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978181856226E-05 -0.130329333388E-04  -167.925892436     0.178E-02
 secdiag> predicted and actual gradient components,=    0.1140737595E-01    0.1140450239E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251090895       0.1779621982E-02   0.6063703611E-06   0.7284299739E-05 after     37 steps, step: 0.0000563740
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978180929678E-05 -0.130329242438E-04  -167.925892436     0.563E-03
 secdiag> predicted and actual gradient components,=    0.1140736677E-01    0.1140449318E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251091009       0.5634989974E-03   0.3515451092E-05   0.4121821432E-05 after     38 steps, step: 0.0000140010
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2511        -3.2511        -3.2511      0.978180804623E-05 -0.130329231069E-04  -167.925892436     0.344E-03
 secdiag> predicted and actual gradient components,=    0.1140736558E-01    0.1140449193E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251091042       0.3442445248E-03   0.1020382495E-05   0.4535833551E-05 after     39 steps, step: 0.0000129609
 xmylbfgs> Smallest eigenvalue converged in   39 steps. Eigenvalue=     -3.2510910 RMS force=      0.0003442 % changes=    0.10204E-05    0.45358E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007111433
 beig> Overlap with previous vector=      0.9986451
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.114045E-01   -0.325109E+01  0.350785E-02  0.133100E+00    0.946743E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92587230761421324        0.2628353625E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92587232888186577        0.6382054720E-03 after      1 steps, step:  0.10993E-03
 mylbfgs> Energy and RMS force=    -167.92587238507366010        0.1893779432E-03 after      2 steps, step:  0.23064E-04
 mylbfgs> Energy and RMS force=    -167.92587240109264712        0.1453111534E-03 after      3 steps, step:  0.20258E-04
 mylbfgs> Energy and RMS force=    -167.92587242665553049        0.1605515295E-03 after      4 steps, step:  0.39266E-04
 mylbfgs> Energy and RMS force=    -167.92587244750566811        0.2049648863E-03 after      5 steps, step:  0.44712E-04
 mylbfgs> Energy and RMS force=    -167.92587246198979756        0.1868172018E-03 after      6 steps, step:  0.52504E-04
 mylbfgs> Energy and RMS force=    -167.92587247201515765        0.9296030189E-04 after      7 steps, step:  0.11266E-04
 mylbfgs> Energy and RMS force=    -167.92587247816535978        0.8678487344E-04 after      8 steps, step:  0.11988E-04
 mylbfgs> Energy and RMS force=    -167.92587248348439743        0.9283951137E-04 after      9 steps, step:  0.19277E-04
 mylbfgs> Energy and RMS force=    -167.92587248483209805        0.1381403074E-03 after     10 steps, step:  0.25653E-04
 mylbfgs> Energy and RMS force=    -167.92587248791366505        0.3986224017E-04 after     11 steps, step:  0.53678E-05
 mylbfgs> Energy and RMS force=    -167.92587248860195359        0.3287349996E-04 after     12 steps, step:  0.24843E-05
 mylbfgs> Energy and RMS force=    -167.92587248992387572        0.3565013700E-04 after     13 steps, step:  0.77875E-05
 mylbfgs> Energy and RMS force=    -167.92587249038732011        0.6586003570E-04 after     14 steps, step:  0.89730E-05
 mylbfgs> Energy and RMS force=    -167.92587249106983904        0.1877354702E-04 after     15 steps, step:  0.33796E-05
 mylbfgs> Energy and RMS force=    -167.92587249121694981        0.1269287946E-04 after     16 steps, step:  0.13141E-05
 mylbfgs> Energy and RMS force=    -167.92587249137616823        0.1437130203E-04 after     17 steps, step:  0.22645E-05
 mylbfgs> Energy and RMS force=    -167.92587249156687790        0.1469941613E-04 after     18 steps, step:  0.32605E-05
 mylbfgs> Energy and RMS force=    -167.92587249154408369        0.3861154779E-04 after     19 steps, step:  0.62087E-05
 mylbfgs> Energy and RMS force=    -167.92587249178635034        0.8613809573E-05 after     20 steps, step:  0.12732E-05
 bfgsts> RMS grad=    0.1329628838E-04 subspace grad=    0.8613809573E-05 unscaled EF step length=    0.3507853655E-02

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1889        -3.1889        -3.1889     -0.148327012539E-05 -0.170564177893E-05  -167.925872492     0.928E-01
 secdiag> predicted and actual gradient components,=    0.1111858268E-03    0.1081465067E-03
 xmylbfgs> Eigenvalue and RMS=    -3.188888481        0.9283434616E-01 after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.40456       -0.40455       -0.40458     -0.977419745141E-07 -0.306820453488E-06  -167.925872492      5.87    
 secdiag> predicted and actual gradient components,=    0.1045392395E-03    0.1079408911E-03
 eigenvalue increased from       -3.1888884814 to       -0.4045458559 decreasing step to      0.00982477
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1696        -3.1695        -3.1696     -0.147426402464E-05 -0.169530201788E-05  -167.925872492     0.516    
 secdiag> predicted and actual gradient components,=    0.1105189966E-03    0.1081726949E-03
 xmylbfgs> Eigenvalue, RMS, % change=   -3.169542924       0.5163956402       0.6103579672     after      1 steps, step: 0.0098247660
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1899     -0.148387866261E-05 -0.170600105776E-05  -167.925872492     0.279E-01
 secdiag> predicted and actual gradient components,=    0.1110611976E-03    0.1081554093E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189856360       0.2787016507E-01   0.6368135124       0.3034238720E-01 after      2 steps, step: 0.0079574451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1900     -0.148391066546E-05 -0.170603482275E-05  -167.925872492     0.246E-01
 secdiag> predicted and actual gradient components,=    0.1110620786E-03    0.1081590891E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189922154       0.2459418542E-01   0.2062573485E-02   0.6388629511     after      3 steps, step: 0.0004054279
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.148394394728E-05 -0.170605957805E-05  -167.925872492     0.204E-01
 secdiag> predicted and actual gradient components,=    0.1110578154E-03    0.1081626715E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189980208       0.2035531797E-01   0.1819877680E-02   0.3882413629E-02 after      4 steps, step: 0.0003660053
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1901        -3.1901        -3.1901     -0.148399990962E-05 -0.170608430494E-05  -167.925872492     0.328E-01
 secdiag> predicted and actual gradient components,=    0.1110421977E-03    0.1081800153E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190060822       0.3278901741E-01   0.2527016391E-02   0.4346848083E-02 after      5 steps, step: 0.0016191470
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1901        -3.1901        -3.1902     -0.148402219224E-05 -0.170610772443E-05  -167.925872492     0.215E-01
 secdiag> predicted and actual gradient components,=    0.1110427661E-03    0.1081859833E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190106491       0.2152812191E-01   0.1431593300E-02   0.3958573514E-02 after      6 steps, step: 0.0006016374
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1901        -3.1902     -0.148403083244E-05 -0.170612159422E-05  -167.925872492     0.976E-02
 secdiag> predicted and actual gradient components,=    0.1110453809E-03    0.1081834359E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190129085       0.9758860796E-02   0.7082383548E-03   0.2139821515E-02 after      7 steps, step: 0.0002682555
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1901        -3.1902     -0.148403719891E-05 -0.170613168393E-05  -167.925872492     0.661E-02
 secdiag> predicted and actual gradient components,=    0.1110472425E-03    0.1081844922E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190145482       0.6613885118E-02   0.5139878213E-03   0.1222222536E-02 after      8 steps, step: 0.0002187009
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148404612332E-05 -0.170614615058E-05  -167.925872492     0.823E-02
 secdiag> predicted and actual gradient components,=    0.1110500136E-03    0.1081892059E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190169009       0.8231372121E-02   0.7374936295E-03   0.1251477660E-02 after      9 steps, step: 0.0006102494
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148405490563E-05 -0.170615498973E-05  -167.925872492     0.830E-02
 secdiag> predicted and actual gradient components,=    0.1110500421E-03    0.1081929354E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190186466       0.8303788151E-02   0.5472223701E-03   0.1284711964E-02 after     10 steps, step: 0.0006212606
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148404015476E-05 -0.170613910200E-05  -167.925872492     0.316E-01
 secdiag> predicted and actual gradient components,=    0.1110494736E-03    0.1081962996E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190155906       0.3164081310E-01   0.9579635735E-03   0.4107359612E-03 after     11 steps, step: 0.0010974690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148406221001E-05 -0.170615865613E-05  -167.925872492     0.346E-02
 secdiag> predicted and actual gradient components,=    0.1110482231E-03    0.1081947847E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190197617       0.3457357070E-02   0.1307468516E-02   0.3495174680E-03 after     12 steps, step: 0.0005391674
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148406365952E-05 -0.170615868456E-05  -167.925872492     0.290E-02
 secdiag> predicted and actual gradient components,=    0.1110475125E-03    0.1081944041E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190198925       0.2896998045E-02   0.4102373856E-04   0.1348491719E-02 after     13 steps, step: 0.0000510266
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148406795120E-05 -0.170615831507E-05  -167.925872492     0.215E-02
 secdiag> predicted and actual gradient components,=    0.1110451819E-03    0.1081936527E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190202994       0.2145342696E-02   0.1275377019E-03   0.1685613881E-03 after     14 steps, step: 0.0002729020
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1902     -0.148406704170E-05 -0.170615919615E-05  -167.925872492     0.649E-02
 secdiag> predicted and actual gradient components,=    0.1110460772E-03    0.1081934695E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190202945       0.6494506527E-02   0.1526591429E-05   0.1260111124E-03 after     15 steps, step: 0.0002014687
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406823541E-05 -0.170615987827E-05  -167.925872492     0.164E-02
 secdiag> predicted and actual gradient components,=    0.1110458214E-03    0.1081937323E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190204810       0.1643184695E-02   0.5843759139E-04   0.5691100086E-04 after     16 steps, step: 0.0000688841
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406815015E-05 -0.170616036144E-05  -167.925872492     0.118E-02
 secdiag> predicted and actual gradient components,=    0.1110461056E-03    0.1081940537E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190205167       0.1180913051E-02   0.1119001013E-04   0.6962759498E-04 after     17 steps, step: 0.0000340196
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406783751E-05 -0.170616121409E-05  -167.925872492     0.125E-02
 secdiag> predicted and actual gradient components,=    0.1110466883E-03    0.1081946761E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190205667       0.1246622907E-02   0.1566990981E-04   0.2685991818E-04 after     18 steps, step: 0.0000843723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406743961E-05 -0.170616195305E-05  -167.925872492     0.236E-02
 secdiag> predicted and actual gradient components,=    0.1110472567E-03    0.1081957255E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206079       0.2364254768E-02   0.1293186161E-04   0.2860176939E-04 after     19 steps, step: 0.0001140262
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406715539E-05 -0.170616266360E-05  -167.925872492     0.114E-02
 secdiag> predicted and actual gradient components,=    0.1110477541E-03    0.1081963202E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206450       0.1138127411E-02   0.1162782385E-04   0.2455968395E-04 after     20 steps, step: 0.0000820960
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406715539E-05 -0.170616266360E-05  -167.925872492     0.796E-03
 secdiag> predicted and actual gradient components,=    0.1110477541E-03    0.1081964107E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206593       0.7958352457E-03   0.4493205979E-05   0.1612102930E-04 after     21 steps, step: 0.0000231401
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406698486E-05 -0.170616306150E-05  -167.925872492     0.760E-03
 secdiag> predicted and actual gradient components,=    0.1110480383E-03    0.1081966515E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206760       0.7597348590E-03   0.5234756242E-05   0.9727961985E-05 after     22 steps, step: 0.0000461574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406658695E-05 -0.170616357309E-05  -167.925872492     0.162E-02
 secdiag> predicted and actual gradient components,=    0.1110484931E-03    0.1081971917E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206821       0.1624729384E-02   0.1908319766E-05   0.7143075908E-05 after     23 steps, step: 0.0000790180
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406658695E-05 -0.170616368678E-05  -167.925872492     0.522E-03
 secdiag> predicted and actual gradient components,=    0.1110485499E-03    0.1081972028E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206950       0.5224833648E-03   0.4043272744E-05   0.5951592433E-05 after     24 steps, step: 0.0000128445
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1902        -3.1902        -3.1903     -0.148406641642E-05 -0.170616391415E-05  -167.925872492     0.364E-03
 secdiag> predicted and actual gradient components,=    0.1110487489E-03    0.1081972855E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.190206996       0.3644305791E-03   0.1447957920E-05   0.5491230606E-05 after     25 steps, step: 0.0000168053
 xmylbfgs> Smallest eigenvalue converged in   25 steps. Eigenvalue=     -3.1902070 RMS force=      0.0003644 % changes=    0.14480E-05    0.54912E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007405441
 beig> Overlap with previous vector=      0.9999868
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.108197E-03   -0.319021E+01  0.339154E-04  0.146410E+00    0.763707E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92587248995153004        0.8608104550E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92587248998998462        0.6896193560E-05 after      1 steps, step:  0.59313E-06
 mylbfgs> Energy and RMS force=    -167.92587249005353556        0.7985590609E-05 after      2 steps, step:  0.20219E-05
 mylbfgs> Energy and RMS force=    -167.92587249004415639        0.1954379722E-04 after      3 steps, step:  0.23915E-05
 mylbfgs> Energy and RMS force=    -167.92587249009662287        0.4506657514E-05 after      4 steps, step:  0.52473E-06
 mylbfgs> Energy and RMS force=    -167.92587249010415462        0.2926657589E-05 after      5 steps, step:  0.29982E-06
 mylbfgs> Energy and RMS force=    -167.92587249011413064        0.3146087218E-05 after      6 steps, step:  0.69028E-06
 mylbfgs> Energy and RMS force=    -167.92587249012188977        0.2578865038E-05 after      7 steps, step:  0.62924E-06
 mylbfgs> Energy and RMS force=    -167.92587249011458539        0.8121133069E-05 after      8 steps, step:  0.88033E-06
 mylbfgs> Energy and RMS force=    -167.92587249012538564        0.6058117030E-06 after      9 steps, step:  0.43372E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0037646445
 mylbfgs> Final energy is   -167.92587249012539    
 bfgsts> RMS grad=    0.6058122219E-06 subspace grad=    0.6058117030E-06 unscaled EF step length=    0.3391544357E-04
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1485727381E-05   -0.1707824879E-05
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.423        -12.423        -12.423      0.638051424744E-03 -0.650474383093E-03  -165.770756145      2.14    
 secdiag> predicted and actual gradient components,=    0.6442629039        0.6442649975    
 xmylbfgs> Eigenvalue and RMS=    -12.42292602         2.143825804     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.242        -10.242        -10.242      0.613974593563E-03 -0.624216621048E-03  -165.770756145      7.29    
 secdiag> predicted and actual gradient components,=    0.6190956073        0.6190889300    
 xmylbfgs> Eigenvalue, RMS, % change=   -10.24200154        7.293043720        21.29392846     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.796        -12.796        -12.796      0.628271290054E-03 -0.641066875630E-03  -165.770756145     0.655    
 secdiag> predicted and actual gradient components,=    0.6346690828        0.6346683812    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.79555273       0.6546296997        19.95655242        2.912157952     after      2 steps, step: 0.0704809767
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.834        -12.834        -12.834      0.626550102737E-03 -0.639384431196E-03  -165.770756145     0.480    
 secdiag> predicted and actual gradient components,=    0.6329672670        0.6329664143    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.83429534       0.4797627382       0.3018678680        20.19817786     after      3 steps, step: 0.0066772070
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.895        -12.895        -12.895      0.617114695785E-03 -0.630009417847E-03  -165.770756145     0.409    
 secdiag> predicted and actual gradient components,=    0.6235620568        0.6235603481    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.89468857       0.4090259899       0.4683574333       0.7688114807     after      4 steps, step: 0.0266148997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.878        -12.878        -12.878      0.618692559982E-03 -0.631570519403E-03  -165.770756145     0.832    
 secdiag> predicted and actual gradient components,=    0.6251315397        0.6251299777    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.87792586       0.8316989276       0.1301662184       0.3388008581     after      5 steps, step: 0.0131530339
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.906        -12.906        -12.906      0.617822467035E-03 -0.630728222490E-03  -165.770756145     0.134    
 secdiag> predicted and actual gradient components,=    0.6242753448        0.6242736967    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.90572194       0.1340242494       0.2153779498       0.8549208080E-01 after      6 steps, step: 0.0081943758
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.907        -12.907        -12.907      0.617585996451E-03 -0.630493370238E-03  -165.770756145     0.100    
 secdiag> predicted and actual gradient components,=    0.6240396833        0.6240380319    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.90734022       0.1004300355       0.1253764534E-01   0.2278885919     after      7 steps, step: 0.0014002626
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.911        -12.911        -12.911      0.616631907263E-03 -0.629543090071E-03  -165.770756145     0.619E-01
 secdiag> predicted and actual gradient components,=    0.6230874987        0.6230858393    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91114937       0.6188248473E-01   0.2950281677E-01   0.4203676315E-01 after      8 steps, step: 0.0068819173
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.912        -12.912        -12.912      0.616330692480E-03 -0.629242900402E-03  -165.770756145     0.617E-01
 secdiag> predicted and actual gradient components,=    0.6227867964        0.6227851514    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91217448       0.6167068192E-01   0.7939061088E-02   0.3743953561E-01 after      9 steps, step: 0.0033911453
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.912        -12.912        -12.912      0.616029123762E-03 -0.628941203530E-03  -165.770756145     0.104    
 secdiag> predicted and actual gradient components,=    0.6224851636        0.6224834271    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91204639       0.1043407828       0.9919631817E-03   0.6947176659E-02 after     10 steps, step: 0.0041801624
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616247302162E-03 -0.629159990751E-03  -165.770756145     0.170E-01
 secdiag> predicted and actual gradient components,=    0.6227036465        0.6227019762    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91265511       0.1701736748E-01   0.4714117848E-02   0.3722201429E-02 after     11 steps, step: 0.0017860607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616238644199E-03 -0.629151365558E-03  -165.770756145     0.137E-01
 secdiag> predicted and actual gradient components,=    0.6226950049        0.6226933358    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91268799       0.1366449232E-01   0.2546262045E-03   0.4968732049E-02 after     12 steps, step: 0.0002192832
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616264184004E-03 -0.629176977100E-03  -165.770756145     0.150E-01
 secdiag> predicted and actual gradient components,=    0.6227205806        0.6227189170    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91275965       0.1504692114E-01   0.5549413841E-03   0.8095661755E-03 after     13 steps, step: 0.0011418395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616098762833E-03 -0.629011544532E-03  -165.770756145     0.268E-01
 secdiag> predicted and actual gradient components,=    0.6225551537        0.6225534761    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91274830       0.2676602360E-01   0.8789640963E-04   0.4670454622E-03 after     14 steps, step: 0.0006502895
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616190582178E-03 -0.629103393976E-03  -165.770756145     0.419E-02
 secdiag> predicted and actual gradient components,=    0.6226469881        0.6226453170    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91277836       0.4191535932E-02   0.2328162064E-03   0.1449200014E-03 after     15 steps, step: 0.0003461687
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616192622431E-03 -0.629105435934E-03  -165.770756145     0.264E-02
 secdiag> predicted and actual gradient components,=    0.6226490292        0.6226473585    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91277999       0.2635095493E-02   0.1258653099E-04   0.2454027081E-03 after     16 steps, step: 0.0000556491
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616186779297E-03 -0.629099594704E-03  -165.770756145     0.143E-02
 secdiag> predicted and actual gradient components,=    0.6226431870        0.6226415172    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91278191       0.1428040891E-02   0.1487398055E-04   0.2746050967E-04 after     17 steps, step: 0.0001513757
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616178228739E-03 -0.629091044459E-03  -165.770756145     0.164E-02
 secdiag> predicted and actual gradient components,=    0.6226346366        0.6226329651    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91278233       0.1641420075E-02   0.3292865591E-05   0.1816684565E-04 after     18 steps, step: 0.0000642558
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616173471400E-03 -0.629086287404E-03  -165.770756145     0.764E-03
 secdiag> predicted and actual gradient components,=    0.6226298794        0.6226282084    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91278258       0.7641155042E-03   0.1913904615E-05   0.5206770143E-05 after     19 steps, step: 0.0000546051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.913        -12.913        -12.913      0.616174158722E-03 -0.629086974897E-03  -165.770756145     0.470E-03
 secdiag> predicted and actual gradient components,=    0.6226305668        0.6226288955    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.91278265       0.4702371132E-03   0.5213124595E-06   0.2435217065E-05 after     20 steps, step: 0.0000142911
 xmylbfgs> Smallest eigenvalue converged in   20 steps. Eigenvalue=    -12.9127826 RMS force=      0.0004702 % changes=    0.52131E-06    0.24352E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0013916678
 beig> Overlap with previous vector=      0.9979800
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.622629E+00   -0.129128E+02  0.481064E-01  0.110000E+00    0.303496E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75547158052549435        0.4455963954E-01 after      0 steps
 energy increase:    -165.755471580525     to     -165.673426975430     decreasing step to  0.20000000E-02
 mylbfgs> Energy and RMS force=    -165.75548503069700246        0.7051923675E-01 after      1 steps, step:  0.20000E-02
 mylbfgs> Energy and RMS force=    -165.75584193009569844        0.2460689118E-01 after      2 steps, step:  0.83069E-03
 mylbfgs> Energy and RMS force=    -165.75597028735504068        0.1726673529E-01 after      3 steps, step:  0.60320E-03
 mylbfgs> Energy and RMS force=    -165.75623391788886352        0.1872053259E-01 after      4 steps, step:  0.22726E-02
 mylbfgs> Energy and RMS force=    -165.75635807406229105        0.1269105663E-01 after      5 steps, step:  0.16155E-02
 mylbfgs> Energy and RMS force=    -165.75645248615924743        0.7288885807E-02 after      6 steps, step:  0.20448E-02
 mylbfgs> Energy and RMS force=    -165.75644533092807364        0.1620990987E-01 after      7 steps, step:  0.14364E-02
 mylbfgs> Energy and RMS force=    -165.75648116304816426        0.3373133674E-02 after      8 steps, step:  0.51023E-03
 mylbfgs> Energy and RMS force=    -165.75648423560983247        0.2283789767E-02 after      9 steps, step:  0.14143E-03
 mylbfgs> Energy and RMS force=    -165.75648841883636919        0.2303226869E-02 after     10 steps, step:  0.37290E-03
 mylbfgs> Energy and RMS force=    -165.75649009217366370        0.3346419679E-02 after     11 steps, step:  0.31117E-03
 mylbfgs> Energy and RMS force=    -165.75649150629152473        0.1329294136E-02 after     12 steps, step:  0.80135E-04
 mylbfgs> Energy and RMS force=    -165.75649204168058759        0.6325244234E-03 after     13 steps, step:  0.94450E-04
 mylbfgs> Energy and RMS force=    -165.75649222674456951        0.5597694339E-03 after     14 steps, step:  0.52533E-04
 mylbfgs> Energy and RMS force=    -165.75649228283637626        0.1428320218E-02 after     15 steps, step:  0.11300E-03
 mylbfgs> Energy and RMS force=    -165.75649249223366155        0.2755006365E-03 after     16 steps, step:  0.26989E-04
 mylbfgs> Energy and RMS force=    -165.75649251467234535        0.2006472518E-03 after     17 steps, step:  0.11962E-04
 mylbfgs> Energy and RMS force=    -165.75649254873269456        0.1670669555E-03 after     18 steps, step:  0.30419E-04
 mylbfgs> Energy and RMS force=    -165.75649254091075591        0.5477646496E-03 after     19 steps, step:  0.36712E-04
 mylbfgs> Energy and RMS force=    -165.75649257004891979        0.1404050963E-03 after     20 steps, step:  0.10338E-04
 bfgsts> RMS grad=    0.3265871004E-02 subspace grad=    0.1404050963E-03 unscaled EF step length=    0.4810643889E-01

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.679        -11.679        -11.679      0.290027070093E-04 -0.406820703063E-04  -165.756492570      1.68    
 secdiag> predicted and actual gradient components,=    0.3484238866E-01    0.3483772303E-01
 xmylbfgs> Eigenvalue and RMS=    -11.67933382         1.679410882     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.1418        -9.1418        -9.1418      0.301086956824E-04 -0.392505055800E-04  -165.756492570      7.34    
 secdiag> predicted and actual gradient components,=    0.3467960063E-01    0.3468445776E-01
 xmylbfgs> Eigenvalue, RMS, % change=   -9.141781041        7.339788037        27.75775061     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.912        -11.912        -11.912      0.288756580744E-04 -0.407873230870E-04  -165.756492570     0.465    
 secdiag> predicted and actual gradient components,=    0.3483149058E-01    0.3482904601E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.91163386       0.4646705987        23.25334079        1.950194533     after      2 steps, step: 0.0761776239
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.932        -11.932        -11.932      0.288610724226E-04 -0.407928517632E-04  -165.756492570     0.326    
 secdiag> predicted and actual gradient components,=    0.3482696209E-01    0.3482467652E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93174814       0.3264679297       0.1685778743        23.38271868     after      3 steps, step: 0.0050267097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.958        -11.958        -11.958      0.288305865865E-04 -0.407889078247E-04  -165.756492570     0.123    
 secdiag> predicted and actual gradient components,=    0.3480974721E-01    0.3480795565E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.95829001       0.1227370423       0.2219536832       0.3901573927     after      4 steps, step: 0.0154271826
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.960        -11.960        -11.960      0.288257505758E-04 -0.407853745799E-04  -165.756492570     0.186    
 secdiag> predicted and actual gradient components,=    0.3480556258E-01    0.3480388094E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.95959277       0.1860952874       0.1089305662E-01   0.2328225623     after      5 steps, step: 0.0054932595
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.962        -11.962        -11.962      0.288254500447E-04 -0.407870750223E-04  -165.756492570     0.647E-01
 secdiag> predicted and actual gradient components,=    0.3480626253E-01    0.3480456521E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96159369       0.6470797962E-01   0.1672782825E-01   0.2761906269E-01 after      6 steps, step: 0.0016475477
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.962        -11.962        -11.962      0.288252717837E-04 -0.407874809980E-04  -165.756492570     0.393E-01
 secdiag> predicted and actual gradient components,=    0.3480637639E-01    0.3480467088E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96217809       0.3934235317E-01   0.4885386389E-02   0.2161239742E-01 after      7 steps, step: 0.0013598726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288245494744E-04 -0.407871902723E-04  -165.756492570     0.356E-01
 secdiag> predicted and actual gradient components,=    0.3480586987E-01    0.3480415170E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96260957       0.3560829846E-01   0.3606961249E-02   0.8492171423E-02 after      8 steps, step: 0.0020082130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288233210313E-04 -0.407860283360E-04  -165.756492570     0.825E-01
 secdiag> predicted and actual gradient components,=    0.3480467468E-01    0.3480298842E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96267610       0.8249930622E-01   0.5561567359E-03   0.4163097924E-02 after      9 steps, step: 0.0025287941
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288230696412E-04 -0.407860643179E-04  -165.756492570     0.181E-01
 secdiag> predicted and actual gradient components,=    0.3480456698E-01    0.3480286596E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96296355       0.1814766810E-01   0.2402796420E-02   0.2958939792E-02 after     10 steps, step: 0.0005897118
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229447563E-04 -0.407859733116E-04  -165.756492570     0.926E-02
 secdiag> predicted and actual gradient components,=    0.3480445903E-01    0.3480275734E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96299741       0.9264118641E-02   0.2830769331E-03   0.2685866551E-02 after     11 steps, step: 0.0002809232
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288227919896E-04 -0.407858410085E-04  -165.756492570     0.746E-02
 secdiag> predicted and actual gradient components,=    0.3480431650E-01    0.3480261707E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96301780       0.7456826984E-02   0.1703977227E-03   0.4534741734E-03 after     12 steps, step: 0.0003834340
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288228714282E-04 -0.407859344591E-04  -165.756492570     0.777E-02
 secdiag> predicted and actual gradient components,=    0.3480440294E-01    0.3480269732E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96303188       0.7767138812E-02   0.1176856673E-03   0.2880831895E-03 after     13 steps, step: 0.0004049655
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229574323E-04 -0.407860223390E-04  -165.756492570     0.905E-02
 secdiag> predicted and actual gradient components,=    0.3480448989E-01    0.3480279053E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96303367       0.9045950077E-02   0.1496200554E-04   0.1326476552E-03 after     14 steps, step: 0.0003442940
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229561818E-04 -0.407860256360E-04  -165.756492570     0.232E-02
 secdiag> predicted and actual gradient components,=    0.3480449091E-01    0.3480278886E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96303828       0.2319972248E-02   0.3854494300E-04   0.5350694277E-04 after     15 steps, step: 0.0001320934
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229647367E-04 -0.407860348162E-04  -165.756492570     0.169E-02
 secdiag> predicted and actual gradient components,=    0.3480449978E-01    0.3480279711E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96303892       0.1690936268E-02   0.5381379154E-05   0.4392632008E-04 after     16 steps, step: 0.0000339533
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229796297E-04 -0.407860507323E-04  -165.756492570     0.181E-02
 secdiag> predicted and actual gradient components,=    0.3480451518E-01    0.3480281252E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96303989       0.1811240761E-02   0.8092057104E-05   0.1347343582E-04 after     17 steps, step: 0.0001133919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229544481E-04 -0.407860256644E-04  -165.756492570     0.295E-02
 secdiag> predicted and actual gradient components,=    0.3480449006E-01    0.3480278771E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96304000       0.2946467863E-02   0.8771469290E-06   0.8969203962E-05 after     18 steps, step: 0.0000807956
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229537944E-04 -0.407860253802E-04  -165.756492570     0.942E-03
 secdiag> predicted and actual gradient components,=    0.3480448959E-01    0.3480278745E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96304035       0.9415713291E-03   0.2971846238E-05   0.3848993141E-05 after     19 steps, step: 0.0000226263
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229431078E-04 -0.407860147789E-04  -165.756492570     0.533E-03
 secdiag> predicted and actual gradient components,=    0.3480447894E-01    0.3480277709E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96304047       0.5329094162E-03   0.9558610194E-06   0.3927707229E-05 after     20 steps, step: 0.0000191756
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.963        -11.963        -11.963      0.288229251169E-04 -0.407859968732E-04  -165.756492570     0.464E-03
 secdiag> predicted and actual gradient components,=    0.3480446100E-01    0.3480275932E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96304057       0.4640457593E-03   0.8819359363E-06   0.1837796947E-05 after     21 steps, step: 0.0000372819
 xmylbfgs> Smallest eigenvalue converged in   21 steps. Eigenvalue=    -11.9630406 RMS force=      0.0004640 % changes=    0.88194E-06    0.18378E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0013264956
 beig> Overlap with previous vector=      0.9990360
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.348028E-01   -0.119630E+02  0.290917E-02  0.121000E+00    0.128015E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75644190338212525        0.2446292584E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -165.75644193179007857        0.1373519168E-03 after      1 steps, step:  0.29291E-04
 mylbfgs> Energy and RMS force=    -165.75644194704233314        0.1219113618E-03 after      2 steps, step:  0.26444E-04
 mylbfgs> Energy and RMS force=    -165.75644194925379793        0.1997630615E-03 after      3 steps, step:  0.17399E-04
 mylbfgs> Energy and RMS force=    -165.75644195458713170        0.6594743440E-04 after      4 steps, step:  0.55776E-05
 mylbfgs> Energy and RMS force=    -165.75644195623945620        0.4215065482E-04 after      5 steps, step:  0.56984E-05
 mylbfgs> Energy and RMS force=    -165.75644195766176381        0.3627072006E-04 after      6 steps, step:  0.75428E-05
 mylbfgs> Energy and RMS force=    -165.75644195871211650        0.4880028709E-04 after      7 steps, step:  0.78089E-05
 mylbfgs> Energy and RMS force=    -165.75644195891354116        0.5308886609E-04 after      8 steps, step:  0.70991E-05
 mylbfgs> Energy and RMS force=    -165.75644195934586378        0.1510906107E-04 after      9 steps, step:  0.30573E-05
 mylbfgs> Energy and RMS force=    -165.75644195943633008        0.1288025843E-04 after     10 steps, step:  0.87420E-06
 mylbfgs> Energy and RMS force=    -165.75644195964312644        0.1420372185E-04 after     11 steps, step:  0.27766E-05
 mylbfgs> Energy and RMS force=    -165.75644195965563199        0.3363699516E-04 after     12 steps, step:  0.33084E-05
 mylbfgs> Energy and RMS force=    -165.75644195979288043        0.8203574298E-05 after     13 steps, step:  0.95708E-06
 mylbfgs> Energy and RMS force=    -165.75644195981342932        0.4515340217E-05 after     14 steps, step:  0.58806E-06
 mylbfgs> Energy and RMS force=    -165.75644195982903284        0.3627056464E-05 after     15 steps, step:  0.73793E-06
 mylbfgs> Energy and RMS force=    -165.75644195983787199        0.2066355351E-05 after     16 steps, step:  0.53468E-06
 mylbfgs> Energy and RMS force=    -165.75644195983602458        0.5728318327E-05 after     17 steps, step:  0.43903E-06
 mylbfgs> Energy and RMS force=    -165.75644195984025941        0.1048543849E-05 after     18 steps, step:  0.17059E-06
 mylbfgs> Energy and RMS force=    -165.75644195984062890        0.8380431393E-06 after     19 steps, step:  0.41584E-07
 mylbfgs> Energy and RMS force=    -165.75644195984165208        0.6274397012E-06 after     20 steps, step:  0.22098E-06
 bfgsts> RMS grad=    0.3598839534E-05 subspace grad=    0.6274397012E-06 unscaled EF step length=    0.2909165489E-02

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.934        -11.934        -11.934     -0.592739337435E-05 -0.600683100060E-05  -165.756441960     0.105    
 secdiag> predicted and actual gradient components,=    0.3971881313E-04    0.3783659680E-04
 xmylbfgs> Eigenvalue and RMS=    -11.93419342        0.1050595855     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.7116        -7.7115        -7.7116     -0.382584588010E-05 -0.388571541521E-05  -165.756441960      8.74    
 secdiag> predicted and actual gradient components,=    0.2993476755E-04    0.3766213724E-04
 xmylbfgs> Eigenvalue, RMS, % change=   -7.711535735        8.744199662        54.75767516     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592789552911E-05 -0.600713693188E-05  -165.756441960     0.405E-01
 secdiag> predicted and actual gradient components,=    0.3962070139E-04    0.3783689881E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93500148       0.4046763947E-01    35.38722430       0.6770472302E-02 after      2 steps, step: 0.0984869997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592803775135E-05 -0.600716595045E-05  -165.756441960     0.213E-01
 secdiag> predicted and actual gradient components,=    0.3956409955E-04    0.3783708267E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93517274       0.2125284057E-01   0.1434897071E-02    35.38815143     after      3 steps, step: 0.0006610542
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592809138311E-05 -0.600717677912E-05  -165.756441960     0.163E-01
 secdiag> predicted and actual gradient components,=    0.3954269800E-04    0.3783727226E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93523715       0.1631027098E-01   0.5396793754E-03   0.1974568703E-02 after      4 steps, step: 0.0004464619
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813151457E-05 -0.600718976784E-05  -165.756441960     0.616E-02
 secdiag> predicted and actual gradient components,=    0.3952912664E-04    0.3783756902E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93529029       0.6155581107E-02   0.4452414257E-03   0.9849183981E-03 after      5 steps, step: 0.0006919514
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813501044E-05 -0.600719116051E-05  -165.756441960     0.682E-02
 secdiag> predicted and actual gradient components,=    0.3952807504E-04    0.3783769122E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93529517       0.6824816854E-02   0.4090807061E-04   0.4861493141E-03 after      6 steps, step: 0.0002846708
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813537992E-05 -0.600719423005E-05  -165.756441960     0.292E-02
 secdiag> predicted and actual gradient components,=    0.3952942507E-04    0.3783768665E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93529868       0.2916911736E-02   0.2938368076E-04   0.7029173935E-04 after      7 steps, step: 0.0000911879
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813540834E-05 -0.600719553745E-05  -165.756441960     0.177E-02
 secdiag> predicted and actual gradient components,=    0.3953006456E-04    0.3783767806E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93529996       0.1770059332E-02   0.1075724697E-04   0.4014092457E-04 after      8 steps, step: 0.0000752832
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813518097E-05 -0.600719670274E-05  -165.756441960     0.173E-02
 secdiag> predicted and actual gradient components,=    0.3953076089E-04    0.3783768919E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93530082       0.1730593016E-02   0.7153270405E-05   0.1791051660E-04 after      9 steps, step: 0.0000978298
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813535150E-05 -0.600719658905E-05  -165.756441960     0.317E-02
 secdiag> predicted and actual gradient components,=    0.3953061878E-04    0.3783771436E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93530097       0.3168729972E-02   0.1274472564E-05   0.8427742877E-05 after     10 steps, step: 0.0001113217
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813620415E-05 -0.600719627641E-05  -165.756441960     0.649E-03
 secdiag> predicted and actual gradient components,=    0.3953003613E-04    0.3783772143E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93530143       0.6487965887E-03   0.3863861465E-05   0.5138333980E-05 after     11 steps, step: 0.0000299455
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.592813640310E-05 -0.600719604904E-05  -165.756441960     0.435E-03
 secdiag> predicted and actual gradient components,=    0.3952982297E-04    0.3783772737E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93530147       0.4348984422E-03   0.3706525932E-06   0.4234514044E-05 after     12 steps, step: 0.0000103294
 xmylbfgs> Smallest eigenvalue converged in   12 steps. Eigenvalue=    -11.9353015 RMS force=      0.0004349 % changes=    0.37065E-06    0.42345E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007893018
 beig> Overlap with previous vector=      0.9999961
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.378377E-04   -0.119353E+02  0.317024E-05  0.133100E+00    0.384993E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75644195978173911        0.6267743034E-06 after      0 steps
 mylbfgs> Diagonal inverse Hessian elements are now         0.0056038046
 mylbfgs> Final energy is   -165.75644195978174    
 bfgsts> RMS grad=    0.6267743036E-06 subspace grad=    0.6267743034E-06 unscaled EF step length=    0.3170236416E-05
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.5928196316E-05   -0.6007255962E-05
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.92587249012539     
  -165.75644195978174     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.319021E+01  0.200000E-01  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.2000000000E-01    0.7639320227E-02    0.1236067977E-01 initially
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.925964251759        -167.926110502766       -0.238012640835450E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926110502766        -167.926233984720       -0.361494594216083E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926233984720        -167.926322665252       -0.450175126701424E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926322665252        -167.926382128317       -0.509638191175554E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926382128317        -167.926420640547       -0.548150421678884E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926420640547        -167.926445111584       -0.572621458417188E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926445111584        -167.926460490197       -0.588000071161332E-03
 path> golden section + pushoff, energy, delta, step:     -167.926460490197       -0.588000071161332E-03    0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92646528171979980        0.6099810462E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92648851263595589        0.6499844389E-02 after      1 steps, step:  0.42417E-03
 mylbfgs> Energy and RMS force=    -167.92658182321918048        0.1582399872E-01 after      2 steps, step:  0.21160E-02
 mylbfgs> Energy and RMS force=    -167.92686438480086508        0.3907239484E-01 after      3 steps, step:  0.70917E-02
 mylbfgs> Energy and RMS force=    -167.92779053868159167        0.8666881576E-01 after      4 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.92801072591245770        0.1490875134     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.4066662474E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.92869027664104919        0.1776135827     after      6 steps, step:  0.10451E-01
Search direction has positive projection onto gradient     0.3252008907E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.92994995770396827        0.2350009823     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1995563231E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93102242573965555        0.2933189298     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1439597321E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93204003229189425        0.3504509870     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1598322102E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93338126394655774        0.4055455888     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1987099080E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93519372970894210        0.4596564389     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1719667030E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93695440667411845        0.5142194817     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1313482057E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93847368678845555        0.5696018759     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1109833876E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93987707299268664        0.6251236523     after     14 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6275826717E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.94074443425398613        0.6825620931     after     15 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.4985646789E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.94146189448957784        0.7396265051     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94256163698665318        0.7933383404     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94311897149614765        0.8457305603     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94363409591665004        0.8976801063     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94466199675417784        0.9439652168     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94596800602388953        0.9849257751     after     21 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94780058082426422         1.016031676     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94924484398342202         1.042672897     after     23 steps, step:  0.20000E-01
 energy increase:    -167.949244843983     to     -167.939451997511     decreasing step to  0.16391889E-02
 mylbfgs> Energy and RMS force=    -167.95051560842006211         1.036794657     after     24 steps, step:  0.16392E-02
 mylbfgs> Energy and RMS force=    -167.95546309056328482         1.042854607     after     25 steps, step:  0.15723E-01
 mylbfgs> Energy and RMS force=    -167.96264999554225028         1.036536694     after     26 steps, step:  0.11385E-01
 mylbfgs> Energy and RMS force=    -167.97156723999049177         1.049084934     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.98619345978627848         1.019283122     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.99891019844460516         1.006426862     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01409791950510453        0.9862051836     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.03151563058699480        0.9480278037     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.04757185093524186        0.9180393804     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.06782809188698025        0.8621794295     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.08531188794393074        0.8226250022     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.10571077582716271        0.7686402503     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.12564642138224258        0.7184416675     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.14727499953804113        0.6616887400     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.16844155761887691        0.6088367506     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.19063369492627658        0.5525485188     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21236063883426937        0.5003477914     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23464110659139692        0.4479172042     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.25654991269945526        0.4004194947     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.27879991559220230        0.3561394446     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.30074207837995459        0.3199287974     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.32299149498257407        0.2917544254     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.34493537354262571        0.2769441625     after     46 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.36727918264750770        0.2744711553     after     47 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.38922311882322447        0.2873058572     after     48 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.41181500968764340        0.3099287116     after     49 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.43375373320085941        0.3432317129     after     50 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.45676021818928803        0.3802756531     after     51 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.47884541611657028        0.4230352662     after     52 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.50228850031101047        0.4660102199     after     53 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.52505228533564718        0.5111709730     after     54 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.54907688752007289        0.5552383047     after     55 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.57291874047970737        0.5992925639     after     56 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.59788855195338897        0.6416267361     after     57 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.62301153554062694        0.6828791890     after     58 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.64923706881941712        0.7220505601     after     59 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.67578061684679369        0.7596926177     after     60 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.70345925285948852        0.7950645233     after     61 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.73148515803967484        0.8288240905     after     62 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.76070788519152188        0.8601940577     after     63 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.79018300538763242        0.8902212364     after     64 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.82092920088493315        0.9175119272     after     65 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.85177280587487303        0.9446797690     after     66 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.88363266986115718        0.9674347391     after     67 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.91606967020538832        0.9923286691     after     68 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.94840909487709268         1.011695849     after     69 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.98239542694585680         1.033529534     after     70 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.01550411806312013         1.050989167     after     71 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.04982403658573276         1.067577329     after     72 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.08492950683557865         1.084671821     after     73 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.11913763904937014         1.096703041     after     74 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.15526882765115602         1.112190384     after     75 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.19141336795129860         1.123427140     after     76 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.22723026104932842         1.133124834     after     77 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.26536684798327315         1.145339676     after     78 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.30313222440176446         1.152893218     after     79 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.34210679119274801         1.162065272     after     80 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.38269982706418659         1.172195793     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.42392410638987599         1.179827020     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.46665850095524775         1.191497364     after     83 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.51093765911633682         1.201322983     after     84 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.55579219770962141         1.213452959     after     85 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.60271580801551750         1.227295860     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.65011144377672281         1.240833601     after     87 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.69936744911467486         1.257866804     after     88 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.74925386380621717         1.273381547     after     89 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.80072245100694772         1.292815343     after     90 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.85307336116471788         1.310119279     after     91 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.90679428135172202         1.330990729     after     92 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.96184756331021504         1.349261038     after     93 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.01806178500521582         1.370209550     after     94 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.07613069436794717         1.389113710     after     95 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.13530331816858165         1.407568786     after     96 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.19603319419852028         1.427102910     after     97 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.25919028835096469         1.442368121     after     98 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.32282375246091988         1.460420420     after     99 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.39021138824907098         1.473343698     after    100 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.45751436463706341         1.488548436     after    101 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.52829085963722378         1.498515548     after    102 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.60072029063726973         1.511412232     after    103 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.67528074395411863         1.515584830     after    104 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.75161843308353582         1.524242647     after    105 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.83064198597151062         1.523225464     after    106 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.91039062668974680         1.526478129     after    107 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.99337207275024753         1.517545125     after    108 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.07769089447154442         1.512306777     after    109 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.16423653369579938         1.494951300     after    110 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.25377892824209880         1.472937866     after    111 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.34614253431411157         1.448983242     after    112 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.44128111416119964         1.409236012     after    113 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.54187796102064567         1.366522802     after    114 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.64335609790171588         1.314525835     after    115 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.74766509938089598         1.254170469     after    116 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.85237176007296966         1.189011482     after    117 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.95354001036938030         1.125257282     after    118 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.05310196054452376         1.055407162     after    119 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.14668615666695928        0.9931544645     after    120 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.23634306257736171        0.9273306376     after    121 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.32058862046258696        0.8634139582     after    122 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.39933274404589270        0.7992335242     after    123 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.47275639757006616        0.7311380128     after    124 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.53942653806745966        0.6606263804     after    125 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.59964493288026688        0.5874769375     after    126 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.65289934203767075        0.5096581323     after    127 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.69924741628943821        0.4392455417     after    128 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.73952120602140781        0.3770813592     after    129 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.77377259709126633        0.3271869046     after    130 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.80217196260898049        0.2956129408     after    131 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.82490867506896848        0.2688426847     after    132 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.84185984113713630        0.2321494196     after    133 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.85269966945210740        0.1927109269     after    134 steps, step:  0.17053E-01
 mylbfgs> Energy and RMS force=    -172.86030730052132753        0.1478682178     after    135 steps, step:  0.15164E-01
 mylbfgs> Energy and RMS force=    -172.86486964949725120        0.1195534422     after    136 steps, step:  0.12276E-01
 mylbfgs> Energy and RMS force=    -172.86854147982927543        0.1122744907     after    137 steps, step:  0.11682E-01
 mylbfgs> Energy and RMS force=    -172.87223595514689123        0.1126563843     after    138 steps, step:  0.15764E-01
 mylbfgs> Energy and RMS force=    -172.87450201136806527        0.9454884223E-01 after    139 steps, step:  0.82516E-02
 mylbfgs> Energy and RMS force=    -172.87530769176143508        0.9062737793E-01 after    140 steps, step:  0.35571E-02
 mylbfgs> Energy and RMS force=    -172.87582486585978359        0.8733120226E-01 after    141 steps, step:  0.28870E-02
 mylbfgs> Energy and RMS force=    -172.87630842628178129        0.7762226886E-01 after    142 steps, step:  0.42225E-02
 mylbfgs> Energy and RMS force=    -172.87659686777615775        0.6758521428E-01 after    143 steps, step:  0.34263E-02
 mylbfgs> Energy and RMS force=    -172.87680026037799053        0.5929630347E-01 after    144 steps, step:  0.19831E-02
 mylbfgs> Energy and RMS force=    -172.87704369699423523        0.4803926583E-01 after    145 steps, step:  0.25308E-02
 mylbfgs> Energy and RMS force=    -172.87721049795180761        0.4070275509E-01 after    146 steps, step:  0.19592E-02
 mylbfgs> Energy and RMS force=    -172.87735654954829556        0.3254553160E-01 after    147 steps, step:  0.20170E-02
 mylbfgs> Energy and RMS force=    -172.87747528302782030        0.2562621764E-01 after    148 steps, step:  0.16460E-02
 mylbfgs> Energy and RMS force=    -172.87757847832716607        0.1839218907E-01 after    149 steps, step:  0.16336E-02
 mylbfgs> Energy and RMS force=    -172.87764494625807288        0.1235460371E-01 after    150 steps, step:  0.12651E-02
 mylbfgs> Energy and RMS force=    -172.87768591448562461        0.8073299708E-02 after    151 steps, step:  0.92649E-03
 mylbfgs> Energy and RMS force=    -172.87771480581710648        0.5392844188E-02 after    152 steps, step:  0.86146E-03
 mylbfgs> Energy and RMS force=    -172.87773006884251004        0.3566804398E-02 after    153 steps, step:  0.77065E-03
 mylbfgs> Energy and RMS force=    -172.87773433992285277        0.2367796014E-02 after    154 steps, step:  0.45907E-03
 mylbfgs> Energy and RMS force=    -172.87773571894348379        0.8316914647E-03 after    155 steps, step:  0.11639E-03
 mylbfgs> Energy and RMS force=    -172.87773605633194052        0.5573598006E-03 after    156 steps, step:  0.63951E-04
 mylbfgs> Energy and RMS force=    -172.87773630356039689        0.3820651936E-03 after    157 steps, step:  0.79715E-04
 mylbfgs> Energy and RMS force=    -172.87773636659875365        0.4593141268E-03 after    158 steps, step:  0.73156E-04
 mylbfgs> Energy and RMS force=    -172.87773640522408414        0.1051727880E-03 after    159 steps, step:  0.18383E-04
 mylbfgs> Energy and RMS force=    -172.87773640826674182        0.5751161284E-04 after    160 steps, step:  0.61750E-05
 mylbfgs> Energy and RMS force=    -172.87773640995948199        0.3508245108E-04 after    161 steps, step:  0.51587E-05
 mylbfgs> Energy and RMS force=    -172.87773641083592224        0.2396711249E-04 after    162 steps, step:  0.57140E-05
 mylbfgs> Energy and RMS force=    -172.87773641094881327        0.2750531328E-04 after    163 steps, step:  0.33466E-05
 mylbfgs> Energy and RMS force=    -172.87773641109427558        0.7832190638E-05 after    164 steps, step:  0.10443E-05
 mylbfgs> Energy and RMS force=    -172.87773641112150358        0.5142190442E-05 after    165 steps, step:  0.49202E-06
 mylbfgs> Energy and RMS force=    -172.87773641114935685        0.4315646285E-05 after    166 steps, step:  0.90265E-06
 mylbfgs> Energy and RMS force=    -172.87773641116589829        0.3388508310E-05 after    167 steps, step:  0.84627E-06
 mylbfgs> Energy and RMS force=    -172.87773641116956469        0.3654525471E-05 after    168 steps, step:  0.69311E-06
 mylbfgs> Energy and RMS force=    -172.87773641117237844        0.1071465786E-05 after    169 steps, step:  0.16863E-06
 mylbfgs> Energy and RMS force=    -172.87773641117274792        0.7850625633E-06 after    170 steps, step:  0.68552E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0034007817
 mylbfgs> Final energy is   -172.87773641117275    
 Plus  side of path:                     171 steps. Energy=    -172.8777364       time=       0.04
 golden> a, b, c, d=     0.000000000       -0.2000000000E-01   -0.7639320227E-02   -0.1236067977E-01 initially
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.925966794978        -167.926121270109       -0.248779983479608E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926121270109        -167.926254310205       -0.381820079525141E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926254310205        -167.926351061829       -0.478571703951047E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926351061829        -167.926416446442       -0.543956316732874E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926416446442        -167.926459000038       -0.586509913034661E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926459000038        -167.926486120477       -0.613630351352867E-03
 golden> energy at ts, C and D and diff=    -167.925872490125        -167.926486120477        -167.926503195851       -0.630705725370717E-03
 path> golden section - pushoff, energy, delta, step:     -167.926503195851       -0.630705725370717E-03   -0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92650852099123426        0.6648221446E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92653942279989110        0.7275601559E-02 after      1 steps, step:  0.50387E-03
 mylbfgs> Energy and RMS force=    -167.92669126475126973        0.2067231382E-01 after      2 steps, step:  0.30675E-02
 mylbfgs> Energy and RMS force=    -167.92719278300609176        0.5514853413E-01 after      3 steps, step:  0.10496E-01
 mylbfgs> Energy and RMS force=    -167.92843120576918636        0.1106890705     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6783481950E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93048865151953919        0.1599150352     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7173455739E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93351489845295532        0.2087281778     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7526116105E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93744555798079432        0.2625219871     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7224566740E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.94189917040779392        0.3283083311     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6162764965E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.94637728023838008        0.4071478403     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.4861801347E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.95051060378591501        0.4943638850     after     10 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95326279951825654        0.5918691544     after     11 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95577121175216462        0.6766845602     after     12 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.96111567026224520        0.7215767274     after     13 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.97145190821186134        0.7217198480     after     14 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.98881135602525205        0.6642698021     after     15 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01439558601430235        0.5387593201     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.04355345001366118        0.4192244425     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.05878681156283960        0.3325208786     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.08127037310438823        0.2589984862     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09239414779185040        0.1616590374     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09793129218593322        0.1466840016     after     21 steps, step:  0.67028E-02
 mylbfgs> Energy and RMS force=    -168.10461343989473448        0.1532138571     after     22 steps, step:  0.11157E-01
 mylbfgs> Energy and RMS force=    -168.11363923630196382        0.1949936343     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.12305444580940161        0.1829290628     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.13256576137578691        0.1845227002     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.14221520209153482        0.1875794233     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15204969298608262        0.1783233045     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.16159396572322748        0.1815617039     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.17112260697601300        0.1680488828     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.18047349317879480        0.1599904576     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.18930871526163173        0.1439903343     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.19785221339606096        0.1321506620     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.20581328185340908        0.1159028357     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21310685482720260        0.1086366688     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21970691138915299        0.1083371054     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.22553653431020848        0.1080281185     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23067566935083050        0.1069873117     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23533013311973150        0.1113318470     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23968048594431934        0.7712757831E-01 after     39 steps, step:  0.12313E-01
 mylbfgs> Energy and RMS force=    -168.24204921145198455        0.8943520463E-01 after     40 steps, step:  0.10086E-01
 mylbfgs> Energy and RMS force=    -168.24365190104714429        0.5961686243E-01 after     41 steps, step:  0.67232E-02
 mylbfgs> Energy and RMS force=    -168.24463378041366468        0.4176342811E-01 after     42 steps, step:  0.43821E-02
 mylbfgs> Energy and RMS force=    -168.24585173394547155        0.3293782965E-01 after     43 steps, step:  0.11809E-01
 mylbfgs> Energy and RMS force=    -168.24621023956717636        0.4600841875E-01 after     44 steps, step:  0.51112E-02
 mylbfgs> Energy and RMS force=    -168.24660493090743785        0.2536689170E-01 after     45 steps, step:  0.24091E-02
 mylbfgs> Energy and RMS force=    -168.24701460720092427        0.2413002412E-01 after     46 steps, step:  0.41544E-02
 mylbfgs> Energy and RMS force=    -168.24727576818023067        0.2566675349E-01 after     47 steps, step:  0.33019E-02
 mylbfgs> Energy and RMS force=    -168.24754534309045084        0.4696255287E-01 after     48 steps, step:  0.85980E-02
 mylbfgs> Energy and RMS force=    -168.24785468195838689        0.1519237380E-01 after     49 steps, step:  0.32369E-02
 mylbfgs> Energy and RMS force=    -168.24792405875768964        0.9152203203E-02 after     50 steps, step:  0.16369E-02
 mylbfgs> Energy and RMS force=    -168.24799485367088892        0.8229662746E-02 after     51 steps, step:  0.12031E-02
 mylbfgs> Energy and RMS force=    -168.24804327400173065        0.1310454005E-01 after     52 steps, step:  0.24250E-02
 mylbfgs> Energy and RMS force=    -168.24807670492432976        0.5998348863E-02 after     53 steps, step:  0.12175E-02
 mylbfgs> Energy and RMS force=    -168.24808831226297912        0.4014253005E-02 after     54 steps, step:  0.51812E-03
 mylbfgs> Energy and RMS force=    -168.24810248501390220        0.4100601916E-02 after     55 steps, step:  0.73372E-03
 mylbfgs> Energy and RMS force=    -168.24811628810192587        0.5280397576E-02 after     56 steps, step:  0.93394E-03
 mylbfgs> Energy and RMS force=    -168.24813077607967671        0.5671071233E-02 after     57 steps, step:  0.14624E-02
 mylbfgs> Energy and RMS force=    -168.24814317316946699        0.3697787564E-02 after     58 steps, step:  0.80485E-03
 mylbfgs> Energy and RMS force=    -168.24815308118004964        0.3555024847E-02 after     59 steps, step:  0.70094E-03
 mylbfgs> Energy and RMS force=    -168.24816126005467254        0.3890336754E-02 after     60 steps, step:  0.78490E-03
 mylbfgs> Energy and RMS force=    -168.24816949765551044        0.3922192971E-02 after     61 steps, step:  0.11681E-02
 mylbfgs> Energy and RMS force=    -168.24817569397512784        0.2736440231E-02 after     62 steps, step:  0.70500E-03
 mylbfgs> Energy and RMS force=    -168.24818048453568053        0.2616653506E-02 after     63 steps, step:  0.54933E-03
 mylbfgs> Energy and RMS force=    -168.24818524160471611        0.2816377322E-02 after     64 steps, step:  0.61923E-03
 mylbfgs> Energy and RMS force=    -168.24819125038249013        0.3489452750E-02 after     65 steps, step:  0.11210E-02
 mylbfgs> Energy and RMS force=    -168.24819668501794467        0.2595796303E-02 after     66 steps, step:  0.80667E-03
 mylbfgs> Energy and RMS force=    -168.24820102701372093        0.2251740566E-02 after     67 steps, step:  0.59197E-03
 mylbfgs> Energy and RMS force=    -168.24820481576739439        0.2480315603E-02 after     68 steps, step:  0.73398E-03
 mylbfgs> Energy and RMS force=    -168.24820681984266457        0.2380848280E-02 after     69 steps, step:  0.66469E-03
 mylbfgs> Energy and RMS force=    -168.24820810530260928        0.9301103676E-03 after     70 steps, step:  0.10409E-03
 mylbfgs> Energy and RMS force=    -168.24820850512153925        0.6797369408E-03 after     71 steps, step:  0.79047E-04
 mylbfgs> Energy and RMS force=    -168.24820879433468690        0.5877484159E-03 after     72 steps, step:  0.10216E-03
 mylbfgs> Energy and RMS force=    -168.24820895810984211        0.1057567731E-02 after     73 steps, step:  0.17601E-03
 mylbfgs> Energy and RMS force=    -168.24820916400591386        0.3511917095E-03 after     74 steps, step:  0.47134E-04
 mylbfgs> Energy and RMS force=    -168.24820922413582025        0.3022599104E-03 after     75 steps, step:  0.25106E-04
 mylbfgs> Energy and RMS force=    -168.24820933764158326        0.3643227593E-03 after     76 steps, step:  0.76506E-04
 mylbfgs> Energy and RMS force=    -168.24820946244921060        0.6007707698E-03 after     77 steps, step:  0.12618E-03
 mylbfgs> Energy and RMS force=    -168.24820960106538337        0.3740630401E-03 after     78 steps, step:  0.14190E-03
 mylbfgs> Energy and RMS force=    -168.24820969585508124        0.2482997640E-03 after     79 steps, step:  0.88056E-04
 mylbfgs> Energy and RMS force=    -168.24820975151669700        0.3385505017E-03 after     80 steps, step:  0.91581E-04
 mylbfgs> Energy and RMS force=    -168.24820978356865453        0.1899791086E-03 after     81 steps, step:  0.30024E-04
 mylbfgs> Energy and RMS force=    -168.24820979641296503        0.1200024431E-03 after     82 steps, step:  0.11748E-04
 mylbfgs> Energy and RMS force=    -168.24820980706232376        0.7803422640E-04 after     83 steps, step:  0.23667E-04
 mylbfgs> Energy and RMS force=    -168.24820980985907681        0.7973024516E-04 after     84 steps, step:  0.14642E-04
 mylbfgs> Energy and RMS force=    -168.24820981180010904        0.3984307077E-04 after     85 steps, step:  0.59945E-05
 mylbfgs> Energy and RMS force=    -168.24820981294314493        0.2845576837E-04 after     86 steps, step:  0.61335E-05
 mylbfgs> Energy and RMS force=    -168.24820981348025839        0.2880534986E-04 after     87 steps, step:  0.41292E-05
 mylbfgs> Energy and RMS force=    -168.24820981407188469        0.2653325116E-04 after     88 steps, step:  0.69865E-05
 mylbfgs> Energy and RMS force=    -168.24820981446580959        0.2098166354E-04 after     89 steps, step:  0.37125E-05
 mylbfgs> Energy and RMS force=    -168.24820981484819526        0.2190891426E-04 after     90 steps, step:  0.41413E-05
 mylbfgs> Energy and RMS force=    -168.24820981536194608        0.2186075564E-04 after     91 steps, step:  0.77463E-05
 mylbfgs> Energy and RMS force=    -168.24820981536237241        0.4688461547E-04 after     92 steps, step:  0.11341E-04
 mylbfgs> Energy and RMS force=    -168.24820981580185730        0.1021045648E-04 after     93 steps, step:  0.27174E-05
 mylbfgs> Energy and RMS force=    -168.24820981585727964        0.6926273377E-05 after     94 steps, step:  0.77118E-06
 mylbfgs> Energy and RMS force=    -168.24820981592327485        0.6630573584E-05 after     95 steps, step:  0.18775E-05
 mylbfgs> Energy and RMS force=    -168.24820981596784009        0.8364482840E-05 after     96 steps, step:  0.21448E-05
 mylbfgs> Energy and RMS force=    -168.24820981598057301        0.6733566904E-05 after     97 steps, step:  0.19506E-05
 mylbfgs> Energy and RMS force=    -168.24820981599293646        0.1645721615E-05 after     98 steps, step:  0.69779E-06
 mylbfgs> Energy and RMS force=    -168.24820981599452807        0.1312032683E-05 after     99 steps, step:  0.14935E-06
 mylbfgs> Energy and RMS force=    -168.24820981599668812        0.1275460235E-05 after    100 steps, step:  0.33282E-06
 mylbfgs> Energy and RMS force=    -168.24820981599660286        0.2237481627E-05 after    101 steps, step:  0.28406E-06
 mylbfgs> Energy and RMS force=    -168.24820981599759762        0.4325898703E-06 after    102 steps, step:  0.10451E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0045212691
 mylbfgs> Final energy is   -168.24820981599760    
 Minus side of path:                     103 steps. Energy=    -168.2482098       time=       0.02
 path> number of entries in EofS file=   275
 Frames will be dumped to path.xyz with probability     0.5882/    0.9804 steps on the plus/minus sides
 Transition state will be frame number     87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  4.9519         -167.9258725 0.32234         -168.2482098   3.503   1.769   2.372  16.023
 minpermdist> initial energy for structure A=                  -168.248209815997598 RMS=        0.000000432589870
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> Best distance=    0.2847819038E-06
 minpermdist> final   energy for structure A=                  -168.248209815997598 RMS=        0.000000432589872
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
isnewmin> minimum distance=    0.2847819038E-06
isnewmin> MINPOS=     1
        *NEW* (Placed in 3)                                     Known (#1)
 minpermdist> initial energy for structure A=                  -172.877736411172748 RMS=        0.000000785062563
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.768640641    
 minpermdist> final   energy for structure A=                  -172.877736411172748 RMS=        0.000000785062560
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.768640641     for      1 and      3
 minpermdist> initial energy for structure A=                  -172.877736411172748 RMS=        0.000000785062560
 minpermdist> initial energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.503817098    
 minpermdist> final   energy for structure A=                  -172.877736411172776 RMS=        0.000000785062551
 minpermdist> final   energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.503817098     for      2 and      3
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.119353E+02  0.200000E-01  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.2000000000E-01    0.7639320227E-02    0.1236067977E-01 initially
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.756789420861        -165.757350181041       -0.908221258953290E-03
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757350181041        -165.757828155226       -0.138619544392782E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757828155226        -165.758173551107       -0.173159132575051E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758173551108        -165.758406062144       -0.196410236264910E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758406062145        -165.758557023922       -0.211506414066776E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758557023922        -165.758653094310       -0.221113452789723E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758653094310        -165.758713526742       -0.227156696072939E-02
 path> golden section + pushoff, energy, delta, step:     -165.758713526742       -0.227156696072939E-02    0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75873236474785699        0.2201910959E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -165.76006542601689375        0.4306785469E-01 after      1 steps, step:  0.55272E-02
Search direction has positive projection onto gradient     0.5251753832     reversing step
 mylbfgs> Energy and RMS force=    -165.76502120419630160        0.1822165737     after      2 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1277245390     reversing step
 mylbfgs> Energy and RMS force=    -165.77024096257926544        0.3263580678     after      3 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7603017294E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.77595199549088534        0.4698462096     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5940232581E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.78250798769533958        0.6110181360     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5416567082E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.79036299756742778        0.7484766980     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5438839230E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.80002452948744462        0.8809945623     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5760732225E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.81197638055976995         1.007623872     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6225036676E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.82656369968802323         1.127896660     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6683800571E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.84382838100637514         1.242130200     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6975228399E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.86333023845165258         1.351690364     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6971386690E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.88414903059330641         1.458633714     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6680603402E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.90528408483578460         1.564357375     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6236484770E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.92609732179028015         1.668666487     after     14 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.3248610465E-01 reversing step
 energy increase:    -165.926097321790     to     -165.920475260058     decreasing step to  0.20000000E-02
 mylbfgs> Energy and RMS force=    -165.92708256011368917         1.652849507     after     15 steps, step:  0.20000E-02
 mylbfgs> Energy and RMS force=    -165.95871937157681941         1.728140915     after     16 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8724515020E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.99158831173460271         1.792167339     after     17 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8521584354E-01 reversing step
 mylbfgs> Energy and RMS force=    -166.02410487801790850         1.848476597     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.05686395848545089         1.892636470     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.09036354297433036         1.934474611     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.12679788534310887         1.966222507     after     21 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.16586145518169815         1.988421740     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.20836287243790252         1.999155642     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.25539741420891460         1.995890128     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.30802458531698562         1.978241787     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.36666746369155589         1.946620886     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.43175395281920714         1.905942330     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.50302571208882796         1.857718878     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.58093498381930431         1.808848559     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.66469951515628622         1.762523328     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.75430723377479580         1.722997108     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.84894359598084179         1.693318462     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.94821564169180306         1.675570332     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.05163461147330395         1.671266672     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.15882071437457057         1.681232103     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.26950084307202360         1.705566774     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.38354568588272286         1.743576430     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.50099231701958047         1.793769164     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.62206276400576144         1.853924063     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.74717046654939168         1.921222856     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.87690022019202729         1.992445731     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01194062781252114         2.064258045     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15293840146699722         2.133620828     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.30024688099098285         2.198294416     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.45360752286896400         2.257256226     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.61195225432226152         2.310757716     after     46 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.77357082718262404         2.359903338     after     47 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.93661320711561302         2.405950282     after     48 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.09956618254253158         2.449722916     after     49 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.26145496194098428         2.491377150     after     50 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.42179496223232604         2.530473147     after     51 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.58044018045239909         2.566167283     after     52 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.73742061840832207         2.597416162     after     53 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.89282505718037442         2.623122460     after     54 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.04669127928107741         2.642305228     after     55 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.19899612080436668         2.654138836     after     56 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.34949347963276978         2.658284915     after     57 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.49815408631607738         2.654285339     after     58 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.64384020174713896         2.643564424     after     59 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.78903639809158221         2.623030649     after     60 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.92328056100487288         2.604246453     after     61 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.06697533416843271         2.566692934     after     62 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.19441485558431282         2.534863755     after     63 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.32373603524695227         2.502324068     after     64 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.44444624441487690         2.461762635     after     65 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.56621575240777133         2.415477319     after     66 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.68299049791980337         2.368651688     after     67 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.79717794182576540         2.311496367     after     68 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.90782594653873616         2.263128952     after     69 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.01471991909497206         2.196442791     after     70 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.11885451672023351         2.140842893     after     71 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.21941772701563877         2.075013702     after     72 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.31667687703500746         2.009090053     after     73 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.41120393987552006         1.942577264     after     74 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.50352394428381331         1.864851613     after     75 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.59442581705948783         1.789508769     after     76 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.68358114447727303         1.695019960     after     77 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.77031383588590074         1.597955444     after     78 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.85374367039145227         1.476818755     after     79 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.93253994811763619         1.333989568     after     80 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.00421290319553691         1.166689126     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.06766984787705610        0.9560498864     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.11941674562146432        0.7191263603     after     83 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.15805604625134606        0.4949300574     after     84 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.18172369042048331        0.3943226031     after     85 steps, step:  0.15050E-01
 mylbfgs> Energy and RMS force=    -173.20527089553755218        0.3221422866     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.22269670400004316        0.2578647185     after     87 steps, step:  0.16978E-01
 mylbfgs> Energy and RMS force=    -173.23378998672606599        0.2038475424     after     88 steps, step:  0.13805E-01
 mylbfgs> Energy and RMS force=    -173.24109851878992572        0.1459074974     after     89 steps, step:  0.88057E-02
 mylbfgs> Energy and RMS force=    -173.24694849071551062        0.1119553601     after     90 steps, step:  0.12722E-01
 mylbfgs> Energy and RMS force=    -173.24944653244114079        0.8529949756E-01 after     91 steps, step:  0.80520E-02
 mylbfgs> Energy and RMS force=    -173.25093872786064253        0.4043413908E-01 after     92 steps, step:  0.36230E-02
 mylbfgs> Energy and RMS force=    -173.25160577894749281        0.3222141155E-01 after     93 steps, step:  0.31502E-02
 mylbfgs> Energy and RMS force=    -173.25200052812886042        0.3020704194E-01 after     94 steps, step:  0.30530E-02
 mylbfgs> Energy and RMS force=    -173.25218406335147847        0.2564859008E-01 after     95 steps, step:  0.29956E-02
 mylbfgs> Energy and RMS force=    -173.25229236928430510        0.1108140697E-01 after     96 steps, step:  0.74871E-03
 mylbfgs> Energy and RMS force=    -173.25233053133666772        0.8590087166E-02 after     97 steps, step:  0.61276E-03
 mylbfgs> Energy and RMS force=    -173.25236091720756804        0.6427054928E-02 after     98 steps, step:  0.78507E-03
 mylbfgs> Energy and RMS force=    -173.25237222698572737        0.5484009679E-02 after     99 steps, step:  0.68187E-03
 mylbfgs> Energy and RMS force=    -173.25237612104504592        0.2626288367E-02 after    100 steps, step:  0.27356E-03
 mylbfgs> Energy and RMS force=    -173.25237724474598622        0.1581175941E-02 after    101 steps, step:  0.10393E-03
 mylbfgs> Energy and RMS force=    -173.25237787216317997        0.1097946969E-02 after    102 steps, step:  0.79410E-04
 mylbfgs> Energy and RMS force=    -173.25237832836938878        0.5268594415E-03 after    103 steps, step:  0.10118E-03
 mylbfgs> Energy and RMS force=    -173.25237838663022671        0.3958843076E-03 after    104 steps, step:  0.43277E-04
 mylbfgs> Energy and RMS force=    -173.25237841074002176        0.8574747149E-04 after    105 steps, step:  0.14202E-04
 mylbfgs> Energy and RMS force=    -173.25237841275873052        0.5778129500E-04 after    106 steps, step:  0.39553E-05
 mylbfgs> Energy and RMS force=    -173.25237841464749522        0.3487119910E-04 after    107 steps, step:  0.59788E-05
 mylbfgs> Energy and RMS force=    -173.25237841494558211        0.5535017183E-04 after    108 steps, step:  0.45548E-05
 mylbfgs> Energy and RMS force=    -173.25237841535687267        0.2246306477E-04 after    109 steps, step:  0.13444E-05
 mylbfgs> Energy and RMS force=    -173.25237841546569939        0.1802942673E-04 after    110 steps, step:  0.10086E-05
 mylbfgs> Energy and RMS force=    -173.25237841556014473        0.1541425333E-04 after    111 steps, step:  0.14861E-05
 mylbfgs> Energy and RMS force=    -173.25237841561821028        0.9902123070E-05 after    112 steps, step:  0.12712E-05
 mylbfgs> Energy and RMS force=    -173.25237841562562835        0.9457408780E-05 after    113 steps, step:  0.74730E-06
 mylbfgs> Energy and RMS force=    -173.25237841563688335        0.4489462161E-05 after    114 steps, step:  0.23512E-06
 mylbfgs> Energy and RMS force=    -173.25237841564083396        0.3582460843E-05 after    115 steps, step:  0.16038E-06
 mylbfgs> Energy and RMS force=    -173.25237841564640462        0.2404588866E-05 after    116 steps, step:  0.37496E-06
 mylbfgs> Energy and RMS force=    -173.25237841564873520        0.1304670321E-05 after    117 steps, step:  0.26374E-06
 mylbfgs> Energy and RMS force=    -173.25237841564950259        0.1101040248E-05 after    118 steps, step:  0.18118E-06
 mylbfgs> Energy and RMS force=    -173.25237841564975838        0.6196888545E-06 after    119 steps, step:  0.69412E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0045771328
 mylbfgs> Final energy is   -173.25237841564976    
 Plus  side of path:                     120 steps. Energy=    -173.2523784       time=       0.02
 golden> a, b, c, d=     0.000000000       -0.2000000000E-01   -0.7639320227E-02   -0.1236067977E-01 initially
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.756790929603        -165.757356570795       -0.914611013598687E-03
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757356570796        -165.757840220331       -0.139826054942205E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757840220332        -165.758190410353       -0.174845057139805E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758190410353        -165.758426439636       -0.198447985439998E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758426439636        -165.758579802978       -0.213784319578281E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758579802978        -165.758677447935       -0.223548815355912E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758677447935        -165.758738888844       -0.229692906273726E-02
 path> golden section - pushoff, energy, delta, step:     -165.758738888844       -0.229692906273726E-02   -0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75875804401871960        0.2238603989E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -165.76016692446654588        0.4453415685E-01 after      1 steps, step:  0.57129E-02
Search direction has positive projection onto gradient     0.5195200019     reversing step
 mylbfgs> Energy and RMS force=    -165.76524017966767133        0.1883790921     after      2 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1261434332     reversing step
 mylbfgs> Energy and RMS force=    -165.77057695659109982        0.3397080218     after      3 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7458587466E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.77643781589333116        0.4923701475     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5846359985E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.78326492416840665        0.6442016959     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5427618014E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.79167517917514374        0.7931709154     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5629107278E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.80243709345819525        0.9372392369     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6234138758E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.81642458421873698         1.074411581     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7128449300E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.83454051465457724         1.202858827     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8210410874E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.85755588031733510         1.321292060     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9302262657E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.88570545064411021         1.430068106     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1003864828     reversing step
 mylbfgs> Energy and RMS force=    -165.91788582946080055         1.533279162     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1007570378     reversing step
 mylbfgs> Energy and RMS force=    -165.95168652088321437         1.637480062     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9627489236E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.98552476693311064         1.744665774     after     14 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9021770454E-01 reversing step
 mylbfgs> Energy and RMS force=    -166.01895266437128384         1.853425259     after     15 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.05056352141284037         1.964609822     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.07960513600679064         2.076399141     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.10689961574658469         2.182899914     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.13509541010969883         2.275043988     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.16808068914323826         2.343257336     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.20963400994364179         2.380935405     after     21 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.26224397727258975         2.386096770     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.32699373229363005         2.359735611     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.40427872355238037         2.302766264     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.49447367447100987         2.214301872     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.59798836947783229         2.091522611     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.71463606592067208         1.930558140     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.84199962117992300         1.729114707     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.97236476165764429         1.493663719     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.08959538734805506         1.254756482     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.17266669299885962         1.080852280     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.21084699311862209         1.039759456     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.22134601959010070         1.045374475     after     33 steps, step:  0.10328E-01
 mylbfgs> Energy and RMS force=    -167.24998666746620302         1.030193673     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.29040386008622932        0.9984797623     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.34232023605440531        0.9553549406     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.39827665588643413        0.8958120084     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.45636686134224647        0.8161885735     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.51345051239874806        0.7305432994     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.56853265498875771        0.6310922564     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.62016757418348334        0.5017004504     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.66131287932995519        0.3952916808     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.69628082489029453        0.2545810805     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.71920836693462320        0.1409076215     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.73061489847859207        0.1409093997     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.73627684281112238        0.1630905777     after     46 steps, step:  0.16550E-01
 mylbfgs> Energy and RMS force=    -167.74053914950115995        0.1167204562     after     47 steps, step:  0.59198E-02
 mylbfgs> Energy and RMS force=    -167.74900321961411009        0.7853523048E-01 after     48 steps, step:  0.19839E-01
 mylbfgs> Energy and RMS force=    -167.75210673059359578        0.8113008290E-01 after     49 steps, step:  0.11322E-01
 mylbfgs> Energy and RMS force=    -167.75527904741656471        0.8135226902E-01 after     50 steps, step:  0.17366E-01
 mylbfgs> Energy and RMS force=    -167.75740491873605720        0.7553801215E-01 after     51 steps, step:  0.11242E-01
 mylbfgs> Energy and RMS force=    -167.75880536421402667        0.4748810464E-01 after     52 steps, step:  0.52431E-02
 mylbfgs> Energy and RMS force=    -167.75973331689831980        0.4237880468E-01 after     53 steps, step:  0.52944E-02
 mylbfgs> Energy and RMS force=    -167.76026938980112391        0.4176995441E-01 after     54 steps, step:  0.46479E-02
 mylbfgs> Energy and RMS force=    -167.76069997932739852        0.2633992545E-01 after     55 steps, step:  0.50390E-02
 mylbfgs> Energy and RMS force=    -167.76087249569101800        0.1629323340E-01 after     56 steps, step:  0.18010E-02
 mylbfgs> Energy and RMS force=    -167.76096519438402765        0.1497534381E-01 after     57 steps, step:  0.11764E-02
 mylbfgs> Energy and RMS force=    -167.76106546518633422        0.1402408416E-01 after     58 steps, step:  0.16835E-02
 mylbfgs> Energy and RMS force=    -167.76115826515103890        0.1917886601E-01 after     59 steps, step:  0.28561E-02
 mylbfgs> Energy and RMS force=    -167.76124018895137624        0.9382087617E-02 after     60 steps, step:  0.18483E-02
 mylbfgs> Energy and RMS force=    -167.76128018568192601        0.7812551665E-02 after     61 steps, step:  0.81216E-03
 mylbfgs> Energy and RMS force=    -167.76132464242601827        0.1048608135E-01 after     62 steps, step:  0.14886E-02
 mylbfgs> Energy and RMS force=    -167.76137312926465484        0.1327842654E-01 after     63 steps, step:  0.19437E-02
 mylbfgs> Energy and RMS force=    -167.76144036560140194        0.1200709966E-01 after     64 steps, step:  0.25393E-02
 mylbfgs> Energy and RMS force=    -167.76156893605281084        0.1476689200E-01 after     65 steps, step:  0.55444E-02
 mylbfgs> Energy and RMS force=    -167.76177041204041984        0.2388730905E-01 after     66 steps, step:  0.10341E-01
 mylbfgs> Energy and RMS force=    -167.76225176413737472        0.3979787399E-01 after     67 steps, step:  0.15822E-01
Search direction has positive projection onto gradient     0.1044387283     reversing step
 mylbfgs> Energy and RMS force=    -167.76333122158229116        0.5958201868E-01 after     68 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7818272963E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.76442399943894657        0.8846903255E-01 after     69 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5602217463E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.76550160123127853        0.1235815729     after     70 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.3949363661E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.76649094820260188        0.1627812040     after     71 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.76730885886419742        0.2112070887     after     72 steps, step:  0.20000E-01
 energy increase:    -167.767308858864     to     -167.767125445953     decreasing step to  0.13362100E-02
 mylbfgs> Energy and RMS force=    -167.76733067228309437        0.2164331678     after     73 steps, step:  0.13362E-02
Search direction has positive projection onto gradient     0.3729070375E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.76737148849034043        0.2084016512     after     74 steps, step:  0.72004E-03
 mylbfgs> Energy and RMS force=    -167.76761154863254433        0.1992067610     after     75 steps, step:  0.20811E-02
 mylbfgs> Energy and RMS force=    -167.76983483486907289        0.1925222899     after     76 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.77220017517532824        0.2019192029     after     77 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.77490273721323888        0.2143413395     after     78 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.77809495226739500        0.2269831185     after     79 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.78182444278715479        0.2401019912     after     80 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.78612255759773575        0.2547541010     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.79099744938375238        0.2723029353     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.79646141909475432        0.2937902294     after     83 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.80252158736985280        0.3197701527     after     84 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.80920111082329527        0.3502711080     after     85 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.81650342795117581        0.3850085542     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.82448639675359914        0.4235900593     after     87 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.83309322303477984        0.4654711754     after     88 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.84265441890471493        0.5107782202     after     89 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.85226088604875372        0.5573209639     after     90 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.86505018267047262        0.6123528886     after     91 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.87444529310039343        0.6603598577     after     92 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.88807197429161988        0.7173624239     after     93 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.90383362043573356        0.7750067799     after     94 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.92451551342574589        0.8370582461     after     95 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94952308152045362        0.8953297088     after     96 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.97802424486980044        0.9541887134     after     97 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.00949243400202704         1.007173322     after     98 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.04368365224158310         1.058928787     after     99 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.07983136562373261         1.107919204     after    100 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.11755142490360981         1.154695007     after    101 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15641678849959817         1.200083685     after    102 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.19608870488272601         1.243549807     after    103 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23650405437101085         1.286114916     after    104 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.27703378328678241         1.326695431     after    105 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.31834094765258669         1.366818755     after    106 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.35864029087110794         1.404733271     after    107 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.40033263213132386         1.442131957     after    108 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.44046765374298502         1.478341178     after    109 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.48217189480089928         1.512471007     after    110 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.52277034385170396         1.547363703     after    111 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.56503471193383348         1.577619538     after    112 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.60630888817226491         1.610574560     after    113 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.64967635332098439         1.637680679     after    114 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.69355594890512862         1.665974298     after    115 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.74021720579690964         1.689995824     after    116 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.78857415462226754         1.713031613     after    117 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.83993248261981535         1.732477484     after    118 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.89428564224195384         1.749678375     after    119 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.95034649118383641         1.763952937     after    120 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.01229185958322887         1.776290279     after    121 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.07232345391952322         1.787159412     after    122 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.13849003229796608         1.794873601     after    123 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.20379304396624320         1.803522158     after    124 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.27263185824466518         1.808490176     after    125 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.34190209877144184         1.813893374     after    126 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.41316118847063876         1.816702929     after    127 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.48524718421188595         1.818544381     after    128 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.55866167881231377         1.818396710     after    129 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.63300788544484021         1.816517309     after    130 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.70853652972473924         1.812709229     after    131 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.78515199363485522         1.806596045     after    132 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.86311237677520580         1.798500552     after    133 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.94246757845650109         1.787146112     after    134 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.02347830425330244         1.774348996     after    135 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.10615431885616999         1.756108760     after    136 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.19078405311282154         1.738602321     after    137 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.27720897455412796         1.712605832     after    138 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.36668238412397614         1.688458146     after    139 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.45789493759002653         1.654891044     after    140 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.55348261732939363         1.623106714     after    141 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.64940216210501944         1.582108236     after    142 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.75080047593297650         1.540964797     after    143 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.85287090079768291         1.493036521     after    144 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.96011428643868157         1.442306714     after    145 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.06822591154124780         1.386587124     after    146 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.17962706549121776         1.328254429     after    147 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.29224782345090716         1.265514671     after    148 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.40607227280338520         1.203342678     after    149 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.51768400419328486         1.145549803     after    150 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.62687131856714018         1.088706712     after    151 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.72880437553814659         1.050951150     after    152 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.82716697758800706         1.010146578     after    153 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.91825858965961515        0.9915674722     after    154 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.00573315431006449        0.9678515805     after    155 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.08721386795826902        0.9597213149     after    156 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.16608773971577762        0.9458144069     after    157 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.24008409230984284        0.9377714508     after    158 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.31140938733884127        0.9290475787     after    159 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.37871854715979225        0.9158161230     after    160 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.44173106921786598        0.9049652452     after    161 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.50194543019756566        0.8849870856     after    162 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.55652965633061058        0.8660087961     after    163 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.60803768347179243        0.8319135453     after    164 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.65472161626613001        0.8007250662     after    165 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.69652195842994047        0.7474636334     after    166 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.73413467612385830        0.6874292488     after    167 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.76700888887214091        0.6139342210     after    168 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.79502544245303852        0.5199485883     after    169 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.81818032233917393        0.4106821670     after    170 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.83523942991845956        0.2883446966     after    171 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.84472623970245309        0.2121654710     after    172 steps, step:  0.10502E-01
 mylbfgs> Energy and RMS force=    -172.85419672546041170        0.1718996499     after    173 steps, step:  0.13546E-01
 mylbfgs> Energy and RMS force=    -172.86180031971429116        0.1495622391     after    174 steps, step:  0.17408E-01
 mylbfgs> Energy and RMS force=    -172.86643449560040153        0.1352445701     after    175 steps, step:  0.14314E-01
 mylbfgs> Energy and RMS force=    -172.87069133257921294        0.1012438049     after    176 steps, step:  0.72715E-02
 mylbfgs> Energy and RMS force=    -172.87415233409089410        0.6634685267E-01 after    177 steps, step:  0.94861E-02
 mylbfgs> Energy and RMS force=    -172.87555467965387379        0.5725448954E-01 after    178 steps, step:  0.52857E-02
 mylbfgs> Energy and RMS force=    -172.87671717387308945        0.3798331581E-01 after    179 steps, step:  0.58819E-02
 mylbfgs> Energy and RMS force=    -172.87722825144967942        0.2755208974E-01 after    180 steps, step:  0.34243E-02
 mylbfgs> Energy and RMS force=    -172.87745423993686700        0.1767537269E-01 after    181 steps, step:  0.23485E-02
 mylbfgs> Energy and RMS force=    -172.87755952733823506        0.1216144754E-01 after    182 steps, step:  0.12283E-02
 mylbfgs> Energy and RMS force=    -172.87764621721626668        0.9038578145E-02 after    183 steps, step:  0.15849E-02
 mylbfgs> Energy and RMS force=    -172.87768937705556027        0.7909599688E-02 after    184 steps, step:  0.12717E-02
 mylbfgs> Energy and RMS force=    -172.87771165965412479        0.6697652844E-02 after    185 steps, step:  0.96591E-03
 mylbfgs> Energy and RMS force=    -172.87772209377908439        0.4874634505E-02 after    186 steps, step:  0.43504E-03
 mylbfgs> Energy and RMS force=    -172.87772883201964191        0.3635573865E-02 after    187 steps, step:  0.41250E-03
 mylbfgs> Energy and RMS force=    -172.87773283585846684        0.2730710801E-02 after    188 steps, step:  0.36150E-03
 mylbfgs> Energy and RMS force=    -172.87773470677390719        0.2086436348E-02 after    189 steps, step:  0.28367E-03
 mylbfgs> Energy and RMS force=    -172.87773544215500010        0.1445208459E-02 after    190 steps, step:  0.97160E-04
 mylbfgs> Energy and RMS force=    -172.87773577741810982        0.1116317101E-02 after    191 steps, step:  0.60286E-04
 mylbfgs> Energy and RMS force=    -172.87773605474055216        0.7987117441E-03 after    192 steps, step:  0.65135E-04
 mylbfgs> Energy and RMS force=    -172.87773623174231830        0.5445865435E-03 after    193 steps, step:  0.57158E-04
 mylbfgs> Energy and RMS force=    -172.87773633668885509        0.3405368287E-03 after    194 steps, step:  0.49063E-04
 mylbfgs> Energy and RMS force=    -172.87773638378769192        0.2016881307E-03 after    195 steps, step:  0.30367E-04
 mylbfgs> Energy and RMS force=    -172.87773640271893782        0.1281272123E-03 after    196 steps, step:  0.21178E-04
 mylbfgs> Energy and RMS force=    -172.87773640826679866        0.9219307625E-04 after    197 steps, step:  0.13589E-04
 mylbfgs> Energy and RMS force=    -172.87773641037338734        0.3335828926E-04 after    198 steps, step:  0.49369E-05
 mylbfgs> Energy and RMS force=    -172.87773641080201514        0.2223056190E-04 after    199 steps, step:  0.23540E-05
 mylbfgs> Energy and RMS force=    -172.87773641102688771        0.1311904350E-04 after    200 steps, step:  0.21573E-05
 mylbfgs> Energy and RMS force=    -172.87773641110794642        0.1103356280E-04 after    201 steps, step:  0.16131E-05
 mylbfgs> Energy and RMS force=    -172.87773641113969347        0.5669998257E-05 after    202 steps, step:  0.74368E-06
 mylbfgs> Energy and RMS force=    -172.87773641115109058        0.4654543670E-05 after    203 steps, step:  0.41062E-06
 mylbfgs> Energy and RMS force=    -172.87773641116550039        0.3364264623E-05 after    204 steps, step:  0.77462E-06
 mylbfgs> Energy and RMS force=    -172.87773641116947942        0.3775518329E-05 after    205 steps, step:  0.63258E-06
 mylbfgs> Energy and RMS force=    -172.87773641117260581        0.1038415852E-05 after    206 steps, step:  0.16181E-06
 mylbfgs> Energy and RMS force=    -172.87773641117297529        0.6136198840E-06 after    207 steps, step:  0.68597E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0037111046
 mylbfgs> Final energy is   -172.87773641117298    
 Minus side of path:                     208 steps. Energy=    -172.8777364       time=       0.05
 path> number of entries in EofS file=   329
 Frames will be dumped to path.xyz with probability     0.8403/    0.4831 steps on the plus/minus sides
 Transition state will be frame number     85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  7.4959         -165.7564420  7.1213         -172.8777364   4.945   1.822  11.061   3.435
 minpermdist> initial energy for structure A=                  -173.252378415649758 RMS=        0.000000619688855
 minpermdist> initial energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 minpermdist> Best distance=    0.1061720087E-06
 minpermdist> final   energy for structure A=                  -173.252378415649730 RMS=        0.000000619688860
 minpermdist> final   energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
isnewmin> minimum distance=    0.1061720087E-06
isnewmin> MINPOS=     2
 minpermdist> initial energy for structure A=                  -172.877736411172975 RMS=        0.000000613619884
 minpermdist> initial energy for structure B=                  -172.877736411172776 RMS=        0.000000785062551
 minpermdist> Best distance=    0.2838842583E-06
 minpermdist> final   energy for structure A=                  -172.877736411172975 RMS=        0.000000613619886
 minpermdist> final   energy for structure B=                  -172.877736411172776 RMS=        0.000000785062551
isnewmin> minimum distance=    0.2838842583E-06
isnewmin> MINPOS=     3
        Known (#2)                                              Known (#3)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -168.2482098  0.32234        -167.9258725   4.9519        -172.8777364   1.769   1.769   2.372  16.023
   2     -172.8777364   7.1213        -165.7564420   7.4959        -173.2523784   1.822   1.822  11.061   3.435

 Number of TS in the path       =      2
 Number of cycles               =      1
 minpermdist> initial energy for structure A=                  -172.877736411172947 RMS=        0.000000613800398
 minpermdist> initial energy for structure B=                  -172.877736411172748 RMS=        0.000000786659802
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=    0.2842848068E-06
 minpermdist> final   energy for structure A=                  -172.877736411173004 RMS=        0.000000613800396
 minpermdist> final   energy for structure B=                  -172.877736411172748 RMS=        0.000000786659802
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has      2 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 potential> allocating hessian with dimension        114
 

 Elapsed time=                                 2.81
 OPTIM> # of energy calls=                         56 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             52154 time=           2.12 %= 75.6
 OPTIM> # of energy+gradient+Hessian calls=         6 time=           0.00 %=  0.1
