
 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 9 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 9 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 9 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    -150.3749711         15.96176183        1.77%  2.35             0.36372E-01        1.0000    
 nebbfgs> steps:      2    -153.9852000         9.655136263        2.03%  2.35             0.96615E-02        1.0000    
 nebbfgs> steps:      3    -157.8271446         4.993724433        2.86%  2.37             0.18697E-01        1.0000    
 nebbfgs> steps:      4    -160.4930712         3.532556785        3.81%  2.42             0.23663E-01        1.0000    
 nebbfgs> Increasing DNEB force constant to      1.030000000    
 nebbfgs> steps:      5    -162.8380554         3.153215651        5.87%  2.56             0.38506E-01        1.0300    
 nebbfgs> steps:      6    -163.6669962         2.644117823        9.93%  2.83             0.48260E-01        1.0300    
 nebbfgs> steps:      7    -164.3557635         1.537032479       10.13%  2.84             0.12853E-01        1.0300    
 nebbfgs> steps:      8    -164.9523191         1.335081549       10.27%  2.86             0.20626E-01        1.0300    
 nebbfgs> steps:      9    -165.3834616         1.463215902       10.79%  2.95             0.21576E-01        1.0300    
 nebbfgs> Increasing DNEB force constant to      1.060900000    
 nebbfgs> steps:     10    -166.0165105         1.684012929       13.63%  3.20             0.50678E-01        1.0609    
 nebbfgs> steps:     11    -166.0004770         2.932349019       17.11%  3.48             0.46486E-01        1.0609    
 nebbfgs> steps:     12    -166.6714633        0.9609477877       16.10%  3.30             0.23095E-01        1.0609    
 nebbfgs> steps:     13    -166.8653053        0.6286098558       16.99%  3.34             0.11671E-01        1.0609    
 nebbfgs> steps:     14    -167.0780464        0.6929182651       18.67%  3.43             0.20213E-01        1.0609    
 nebbfgs> Increasing DNEB force constant to      1.092727000    
 nebbfgs> steps:     15    -167.2983845        0.8054426798       21.33%  3.57             0.27134E-01        1.0927    
 nebbfgs> steps:     16    -167.4254381        0.9584498301       24.39%  3.77             0.28930E-01        1.0927    
 nebbfgs> steps:     17    -167.5531772        0.4839559450       24.63%  3.75             0.74301E-02        1.0927    
 nebbfgs> steps:     18    -167.6522815        0.4328506050       25.61%  3.80             0.11546E-01        1.0927    
 nebbfgs> steps:     19    -167.7825264        0.5497406626       27.76%  3.93             0.20827E-01        1.0927    
 nebbfgs> Increasing DNEB force constant to      1.125508810    
 nebbfgs> steps:     20    -167.8356294         1.156566730       31.02%  4.18             0.33858E-01        1.1255    
 nebbfgs> steps:     21    -167.9706631        0.3698249198       30.29%  4.08             0.11827E-01        1.1255    
 nebbfgs> steps:     22    -168.0227292        0.3120719716       30.90%  4.10             0.65724E-02        1.1255    
 nebbfgs> steps:     23    -168.1124369        0.4204986250       32.96%  4.19             0.18945E-01        1.1255    
 nebbfgs> steps:     24    -168.1391254        0.9719588304       34.80%  4.29             0.21290E-01        1.1255    
 nebbfgs> Increasing DNEB force constant to      1.159274074    
 nebbfgs> steps:     25    -168.2195543        0.4196669174       34.76%  4.27             0.43623E-02        1.1593    
 writeprofile> NEB profile was saved to file "neb.EofS.25"
 nebbfgs> steps:     26    -168.2678200        0.2832189800       35.12%  4.28             0.67085E-02        1.1593    
 nebbfgs> steps:     27    -168.3135520        0.3557360151       35.83%  4.33             0.10961E-01        1.1593    
 nebbfgs> steps:     28    -168.3705323        0.5987843510       36.44%  4.39             0.18078E-01        1.1593    
 nebbfgs> steps:     29    -168.4246452        0.4543849869       36.92%  4.44             0.10608E-01        1.1593    
 nebbfgs> Increasing DNEB force constant to      1.194052297    
 nebbfgs> steps:     30    -168.4600287        0.3981019470       36.95%  4.44             0.43403E-02        1.1941    
 nebbfgs> steps:     31    -168.5794202        0.4797632050       37.74%  4.56             0.21333E-01        1.1941    
 nebbfgs> steps:     32    -168.7147679        0.6710784106       39.73%  4.77             0.26139E-01        1.1941    
 nebbfgs> steps:     33    -168.8479997        0.6587951198       41.12%  4.93             0.19998E-01        1.1941    
 nebbfgs> steps:     34    -168.9343000        0.5395137320       40.72%  4.90             0.12356E-01        1.1941    
 nebbfgs> Increasing DNEB force constant to      1.229873865    
 nebbfgs> steps:     35    -169.0643423        0.5349502612       41.74%  5.04             0.16714E-01        1.2299    
 nebbfgs> steps:     36    -169.1564629        0.4272369644       42.06%  5.09             0.12492E-01        1.2299    
 nebbfgs> steps:     37    -169.2234057        0.4205529543       42.39%  5.10             0.12315E-01        1.2299    
 nebbfgs> steps:     38    -169.2571833        0.3236645379       42.49%  5.07             0.69607E-02        1.2299    
 nebbfgs> steps:     39    -169.2921207        0.2446603644       42.68%  5.06             0.55569E-02        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:     40    -169.3398994        0.2843975367       42.65%  5.06             0.10124E-01        1.2668    
 nebbfgs> steps:     41    -169.3889850        0.3488593797       42.28%  5.06             0.10763E-01        1.2668    
 nebbfgs> steps:     42    -169.4289630        0.2951584605       41.88%  5.05             0.71871E-02        1.2668    
 nebbfgs> steps:     43    -169.5293769        0.3957899108       40.82%  5.02             0.22902E-01        1.2668    
 nebbfgs> steps:     44    -169.5579711        0.5420472327       42.07%  4.97             0.96466E-02        1.2668    
 nebbfgs> Increasing DNEB force constant to      1.304773184    
 nebbfgs> steps:     45    -169.5520324        0.2808824848       41.42%  4.94             0.73122E-02        1.3048    
 nebbfgs> steps:     46    -169.5572650        0.1755551537       41.56%  4.91             0.38313E-02        1.3048    
 nebbfgs> steps:     47    -169.5631856        0.1784117538       41.98%  4.87             0.50269E-02        1.3048    
 nebbfgs> steps:     48    -169.5650287        0.3150101790       42.34%  4.82             0.94846E-02        1.3048    
 nebbfgs> steps:     49    -169.5842077        0.1573012710       42.65%  4.81             0.49770E-02        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:     50    -169.5879072        0.1127458783       42.64%  4.82             0.14799E-02        1.3439    
 writeprofile> NEB profile was saved to file "neb.EofS.50"
 nebbfgs> steps:     51    -169.5901555        0.1149705677       42.54%  4.82             0.32231E-02        1.3439    
 nebbfgs> steps:     52    -169.5868755        0.1478034857       42.33%  4.81             0.39724E-02        1.3439    
 nebbfgs> steps:     53    -169.5790463        0.1371887848       41.97%  4.79             0.44527E-02        1.3439    
 nebbfgs> steps:     54    -169.5527797        0.1801677267       40.98%  4.77             0.83740E-02        1.3439    
 nebbfgs> Increasing DNEB force constant to      1.384233871    
 nebbfgs> steps:     55    -169.5476756        0.1054569856       40.77%  4.76             0.18061E-02        1.3842    
 nebbfgs> steps:     56    -169.5403748        0.1037986086       40.53%  4.76             0.21387E-02        1.3842    
 nebbfgs> steps:     57    -169.5094669        0.1489616578       39.44%  4.74             0.51394E-02        1.3842    
 nebbfgs> steps:     58    -169.4739858        0.1312640138       38.03%  4.72             0.58394E-02        1.3842    
 nebbfgs> steps:     59    -169.4478239        0.1035018418       36.91%  4.71             0.43902E-02        1.3842    
 nebbfgs> Increasing DNEB force constant to      1.425760887    
 nebbfgs> steps:     60    -169.4010083        0.1077366591       34.95%  4.70             0.74536E-02        1.4258    
 nebbfgs> steps:     61    -169.3730814        0.1375477062       34.08%  4.70             0.41509E-02        1.4258    
 nebbfgs> steps:     62    -169.3741014        0.1039064957       34.08%  4.69             0.12561E-02        1.4258    
 nebbfgs> steps:     63    -169.3703380        0.1183737996       33.94%  4.68             0.46343E-02        1.4258    
 nebbfgs> steps:     64    -169.3590654        0.1055135235       33.55%  4.68             0.16319E-02        1.4258    
 nebbfgs> Increasing DNEB force constant to      1.468533713    
 nebbfgs> steps:     65    -169.3455209        0.9644279753E-01   33.10%  4.67             0.18230E-02        1.4685    
 nebbfgs> steps:     66    -169.3032953        0.1031778898       31.67%  4.66             0.56244E-02        1.4685    
 nebbfgs> steps:     67    -169.2653761        0.1404348653       30.53%  4.64             0.50217E-02        1.4685    
 nebbfgs> steps:     68    -169.2416125        0.9954639180E-01   29.83%  4.63             0.33195E-02        1.4685    
 nebbfgs> steps:     69    -169.2125736        0.1071237073       29.30%  4.62             0.41720E-02        1.4685    
 nebbfgs> Increasing DNEB force constant to      1.512589725    
 nebbfgs> steps:     70    -169.2110959        0.8769307945E-01   29.27%  4.61             0.92561E-03        1.5126    
 nebbfgs> steps:     71    -169.2125841        0.9038269498E-01   29.38%  4.61             0.17139E-02        1.5126    
 nebbfgs> steps:     72    -169.2033714        0.8673883024E-01   29.25%  4.60             0.18337E-02        1.5126    
 nebbfgs> steps:     73    -169.1682667        0.1460769396       28.74%  4.59             0.61134E-02        1.5126    
 nebbfgs> steps:     74    -169.1608064        0.9727684571E-01   28.62%  4.59             0.15441E-02        1.5126    
 nebbfgs> Increasing DNEB force constant to      1.557967417    
 nebbfgs> steps:     75    -169.1579851        0.8044216905E-01   28.58%  4.59             0.90060E-03        1.5580    
 writeprofile> NEB profile was saved to file "neb.EofS.75"
 nebbfgs> steps:     76    -169.1425113        0.8825093110E-01   28.37%  4.58             0.22665E-02        1.5580    
 nebbfgs> steps:     77    -169.1237617        0.8691197849E-01   28.11%  4.58             0.25629E-02        1.5580    
 nebbfgs> steps:     78    -169.0673226        0.9162181066E-01   27.36%  4.58             0.78972E-02        1.5580    
 nebbfgs> steps:     79    -169.0116441        0.1595360257       26.70%  4.59             0.82008E-02        1.5580    
 nebbfgs> Increasing DNEB force constant to      1.604706439    
 nebbfgs> steps:     80    -169.0230502        0.8503241144E-01   26.82%  4.58             0.18045E-02        1.6047    
 nebbfgs> steps:     81    -169.0065847        0.1300242991       26.62%  4.58             0.31547E-02        1.6047    
 nebbfgs> steps:     82    -169.0191234        0.8926098605E-01   26.72%  4.58             0.21774E-02        1.6047    
 nebbfgs> steps:     83    -169.0200147        0.9816860945E-01   26.67%  4.57             0.17290E-02        1.6047    
 nebbfgs> steps:     84    -169.0152737        0.8395865536E-01   26.57%  4.57             0.96111E-03        1.6047    
 nebbfgs> Increasing DNEB force constant to      1.652847632    
 nebbfgs> steps:     85    -168.9517941        0.1635714889       25.54%  4.58             0.10730E-01        1.6528    
 nebbfgs> steps:     86    -168.9792242        0.8584533752E-01   25.88%  4.56             0.42728E-02        1.6528    
 nebbfgs> steps:     87    -168.9945192        0.9028660510E-01   26.09%  4.56             0.28597E-02        1.6528    
 nebbfgs> steps:     88    -168.9888740        0.6416471956E-01   25.98%  4.56             0.10025E-02        1.6528    
 nebbfgs> steps:     89    -168.9680599        0.9392721189E-01   25.61%  4.56             0.33767E-02        1.6528    
 nebbfgs> Increasing DNEB force constant to      1.702433061    
 nebbfgs> steps:     90    -168.9749091        0.7795809797E-01   25.67%  4.56             0.15055E-02        1.7024    
 nebbfgs> steps:     91    -168.9805237        0.9812703404E-01   25.63%  4.55             0.27661E-02        1.7024    
 nebbfgs> steps:     92    -168.9759819        0.6104661223E-01   25.54%  4.55             0.76883E-03        1.7024    
 nebbfgs> steps:     93    -168.9671410        0.6623699118E-01   25.39%  4.55             0.12934E-02        1.7024    
 nebbfgs> steps:     94    -168.9610659        0.6511847394E-01   25.26%  4.55             0.10717E-02        1.7024    
 nebbfgs> Increasing DNEB force constant to      1.753506053    
 nebbfgs> steps:     95    -168.9209308        0.1143038362       24.50%  4.56             0.67352E-02        1.7535    
 nebbfgs> steps:     96    -168.9183264        0.9413194719E-01   24.45%  4.56             0.15859E-02        1.7535    
 nebbfgs> steps:     97    -168.9218152        0.6158246818E-01   24.50%  4.56             0.74516E-03        1.7535    
 nebbfgs> steps:     98    -168.9175521        0.1043243838       24.47%  4.55             0.12427E-02        1.7535    
 nebbfgs> steps:     99    -168.9156078        0.7489787651E-01   24.42%  4.55             0.57411E-03        1.7535    
 nebbfgs> Increasing DNEB force constant to      1.806111235    
 nebbfgs> steps:    100    -168.9040846        0.1010483650       24.21%  4.55             0.22768E-02        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    -168.9010846        0.7805517386E-01   24.15%  4.54             0.71713E-03        1.8061    
 nebbfgs> steps:    102    -168.8857300        0.1037880196       23.92%  4.54             0.30084E-02        1.8061    
 nebbfgs> steps:    103    -168.8832636        0.7351058485E-01   23.86%  4.54             0.58973E-03        1.8061    
 nebbfgs> steps:    104    -168.8705262        0.9724044437E-01   23.66%  4.53             0.22792E-02        1.8061    
 nebbfgs> Increasing DNEB force constant to      1.860294572    
 nebbfgs> steps:    105    -168.8667738        0.8111242502E-01   23.60%  4.53             0.67763E-03        1.8603    
 nebbfgs> steps:    106    -168.8401521        0.1012158824       23.21%  4.53             0.45220E-02        1.8603    
 nebbfgs> steps:    107    -168.8345399        0.8004041040E-01   23.13%  4.53             0.96849E-03        1.8603    
 nebbfgs> steps:    108    -168.8025292        0.1173201060       22.72%  4.52             0.51897E-02        1.8603    
 nebbfgs> steps:    109    -168.8110093        0.7780322336E-01   22.84%  4.52             0.14159E-02        1.8603    
 nebbfgs> Increasing DNEB force constant to      1.916103409    
 nebbfgs> steps:    110    -168.8147683        0.8545535473E-01   22.93%  4.53             0.11053E-02        1.9161    
 nebbfgs> steps:    111    -168.8076404        0.7514540607E-01   22.85%  4.53             0.11339E-02        1.9161    
 nebbfgs> steps:    112    -168.7581477        0.1051920284       22.36%  4.54             0.76371E-02        1.9161    
 nebbfgs> steps:    113    -168.7704035        0.8553013189E-01   22.59%  4.54             0.26840E-02        1.9161    
 nebbfgs> steps:    114    -168.7844647        0.7630489152E-01   22.79%  4.53             0.25343E-02        1.9161    
 nebbfgs> Increasing DNEB force constant to      1.973586511    
 nebbfgs> steps:    115    -168.7794686        0.6032691914E-01   22.76%  4.54             0.81025E-03        1.9736    
 nebbfgs> steps:    116    -168.7509622        0.1545054356       22.84%  4.56             0.57407E-02        1.9736    
 nebbfgs> steps:    117    -168.7593975        0.7606698326E-01   22.67%  4.55             0.27668E-02        1.9736    
 nebbfgs> steps:    118    -168.7629612        0.7682356085E-01   22.64%  4.55             0.96617E-03        1.9736    
 nebbfgs> steps:    119    -168.7607009        0.5692050534E-01   22.65%  4.55             0.62714E-03        1.9736    
 nebbfgs> Increasing DNEB force constant to      2.032794106    
 nebbfgs> steps:    120    -168.7441457        0.1192276737       22.73%  4.57             0.43379E-02        2.0328    
 nebbfgs> steps:    121    -168.7537237        0.7609534707E-01   22.62%  4.55             0.23391E-02        2.0328    
 nebbfgs> steps:    122    -168.7592270        0.1047102318       22.52%  4.55             0.19332E-02        2.0328    
 nebbfgs> steps:    123    -168.7587178        0.5952956801E-01   22.52%  4.55             0.36523E-03        2.0328    
 nebbfgs> steps:    124    -168.7409040        0.2210203188       22.66%  4.57             0.40443E-02        2.0328    
 nebbfgs> Increasing DNEB force constant to      2.093777930    
 nebbfgs> steps:    125    -168.7545147        0.6972304094E-01   22.53%  4.55             0.30784E-02        2.0938    
 writeprofile> NEB profile was saved to file "neb.EofS.125"
 nebbfgs> steps:    126    -168.7569968        0.7422759125E-01   22.49%  4.55             0.10092E-02        2.0938    
 nebbfgs> steps:    127    -168.7556489        0.4753597109E-01   22.50%  4.55             0.40311E-03        2.0938    
 nebbfgs> steps:    128    -168.7444379        0.1509196018       22.59%  4.57             0.25927E-02        2.0938    
 nebbfgs> steps:    129    -168.7521954        0.6918139036E-01   22.51%  4.56             0.19522E-02        2.0938    
 nebbfgs> Increasing DNEB force constant to      2.156591268    
 nebbfgs> steps:    130    -168.7546240        0.6718501491E-01   22.46%  4.55             0.12972E-02        2.1566    
 nebbfgs> steps:    131    -168.7529307        0.4353639006E-01   22.47%  4.56             0.50922E-03        2.1566    
 nebbfgs> steps:    132    -168.7472464        0.8548875339E-01   22.52%  4.56             0.13233E-02        2.1566    
 nebbfgs> steps:    133    -168.7487306        0.6076364980E-01   22.48%  4.56             0.68417E-03        2.1566    
 nebbfgs> steps:    134    -168.7482940        0.4670910419E-01   22.44%  4.56             0.83829E-03        2.1566    
 nebbfgs> Increasing DNEB force constant to      2.221289006    
 nebbfgs> steps:    135    -168.7454459        0.4789673794E-01   22.43%  4.57             0.52799E-03        2.2213    
 nebbfgs> steps:    136    -168.7288724        0.5570555398E-01   22.39%  4.59             0.28997E-02        2.2213    
 nebbfgs> steps:    137    -168.7042557        0.1421617827       22.47%  4.62             0.43599E-02        2.2213    
 nebbfgs> steps:    138    -168.7185704        0.6418090856E-01   22.39%  4.60             0.26049E-02        2.2213    
 nebbfgs> steps:    139    -168.7186443        0.9567554766E-01   22.37%  4.60             0.50453E-03        2.2213    
 nebbfgs> Increasing DNEB force constant to      2.287927676    
 nebbfgs> steps:    140    -168.7212761        0.6386745809E-01   22.37%  4.59             0.49748E-03        2.2879    
 nebbfgs> steps:    141    -168.7190102        0.1002997088       22.39%  4.59             0.70597E-03        2.2879    
 nebbfgs> steps:    142    -168.7207220        0.4457024605E-01   22.36%  4.59             0.53558E-03        2.2879    
 nebbfgs> steps:    143    -168.7185310        0.7851809131E-01   22.35%  4.59             0.47273E-03        2.2879    
 nebbfgs> steps:    144    -168.7185953        0.4673355238E-01   22.34%  4.59             0.17641E-03        2.2879    
 nebbfgs> Increasing DNEB force constant to      2.356565506    
 nebbfgs> steps:    145    -168.7163138        0.7505381492E-01   22.34%  4.60             0.44369E-03        2.3566    
 nebbfgs> steps:    146    -168.7163175        0.4334277110E-01   22.32%  4.60             0.23147E-03        2.3566    
 nebbfgs> steps:    147    -168.7139413        0.6804436272E-01   22.29%  4.60             0.52830E-03        2.3566    
 nebbfgs> steps:    148    -168.7121725        0.5800247373E-01   22.26%  4.60             0.26130E-03        2.3566    
 nebbfgs> steps:    149    -168.6999473        0.7801608152E-01   22.12%  4.61             0.17419E-02        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:    150    -168.6936660        0.6876402730E-01   22.01%  4.61             0.96791E-03        2.4273    
 writeprofile> NEB profile was saved to file "neb.EofS.150"
 nebbfgs> steps:    151    -168.6871543        0.7363276650E-01   21.92%  4.61             0.10148E-02        2.4273    
 nebbfgs> steps:    152    -168.6917352        0.5030018822E-01   21.99%  4.61             0.72682E-03        2.4273    
 nebbfgs> steps:    153    -168.6893574        0.6697410310E-01   22.01%  4.61             0.50681E-03        2.4273    
 nebbfgs> steps:    154    -168.6885183        0.5172518679E-01   22.03%  4.61             0.27830E-03        2.4273    
 nebbfgs> Increasing DNEB force constant to      2.500080345    
 nebbfgs> steps:    155    -168.6790548        0.8106453468E-01   22.02%  4.61             0.13302E-02        2.5001    
 nebbfgs> steps:    156    -168.6788758        0.5670456208E-01   21.99%  4.61             0.17251E-03        2.5001    
 nebbfgs> steps:    157    -168.6714882        0.8481478474E-01   21.90%  4.61             0.99358E-03        2.5001    
 nebbfgs> steps:    158    -168.6693463        0.5903879726E-01   21.88%  4.61             0.30575E-03        2.5001    
 nebbfgs> steps:    159    -168.6577115        0.9016078172E-01   21.76%  4.61             0.14745E-02        2.5001    
 nebbfgs> Increasing DNEB force constant to      2.575082756    
 nebbfgs> steps:    160    -168.6548993        0.6821581672E-01   21.71%  4.61             0.40306E-03        2.5751    
 nebbfgs> steps:    161    -168.6474529        0.9464567171E-01   21.58%  4.61             0.10156E-02        2.5751    
 nebbfgs> steps:    162    -168.6415764        0.7109669677E-01   21.49%  4.61             0.74619E-03        2.5751    
 nebbfgs> steps:    163    -168.6331034        0.7847454155E-01   21.37%  4.61             0.10631E-02        2.5751    
 nebbfgs> steps:    164    -168.6274488        0.6008474593E-01   21.25%  4.61             0.71967E-03        2.5751    
 nebbfgs> Increasing DNEB force constant to      2.652335238    
 nebbfgs> steps:    165    -168.6201319        0.8425742279E-01   21.09%  4.61             0.10032E-02        2.6523    
 nebbfgs> steps:    166    -168.6098166        0.8950866352E-01   20.86%  4.61             0.13289E-02        2.6523    
 nebbfgs> steps:    167    -168.5472885        0.1214384719       19.35%  4.59             0.82577E-02        2.6523    
 nebbfgs> steps:    168    -168.5065707        0.1965855599       18.22%  4.57             0.58277E-02        2.6523    
 nebbfgs> steps:    169    -168.5212122        0.1265550071       18.55%  4.57             0.19481E-02        2.6523    
 nebbfgs> Increasing DNEB force constant to      2.731905296    
 nebbfgs> steps:    170    -168.5386952        0.1223916655       18.93%  4.56             0.28606E-02        2.7319    
 nebbfgs> steps:    171    -168.5159855        0.9369253071E-01   18.24%  4.54             0.32965E-02        2.7319    
 nebbfgs> steps:    172    -168.5041236        0.1278912747       17.82%  4.52             0.21719E-02        2.7319    
 nebbfgs> steps:    173    -168.4877993        0.1128237916       17.24%  4.51             0.26011E-02        2.7319    
 nebbfgs> steps:    174    -168.4622944        0.9960157706E-01   16.25%  4.48             0.45098E-02        2.7319    
 nebbfgs> Increasing DNEB force constant to      2.813862454    
 nebbfgs> steps:    175    -168.4658092        0.8015532517E-01   16.34%  4.48             0.71802E-03        2.8139    
 writeprofile> NEB profile was saved to file "neb.EofS.175"
 nebbfgs> steps:    176    -168.4828229        0.1017836351       16.91%  4.49             0.28836E-02        2.8139    
 nebbfgs> steps:    177    -168.4798773        0.7370233081E-01   16.75%  4.48             0.89335E-03        2.8139    
 nebbfgs> steps:    178    -168.4875108        0.1098037480       16.94%  4.49             0.24577E-02        2.8139    
 nebbfgs> steps:    179    -168.4824310        0.7303825555E-01   16.75%  4.48             0.10330E-02        2.8139    
 nebbfgs> Increasing DNEB force constant to      2.898278328    
 nebbfgs> steps:    180    -168.4807483        0.7710389677E-01   16.69%  4.48             0.57228E-03        2.8983    
 nebbfgs> steps:    181    -168.4818984        0.5757770387E-01   16.71%  4.48             0.49357E-03        2.8983    
 nebbfgs> steps:    182    -168.4863621        0.7980596100E-01   16.82%  4.49             0.16928E-02        2.8983    
 nebbfgs> steps:    183    -168.4836373        0.6519250477E-01   16.73%  4.48             0.62982E-03        2.8983    
 nebbfgs> steps:    184    -168.4785476        0.7150433860E-01   16.58%  4.48             0.11642E-02        2.8983    
 nebbfgs> Increasing DNEB force constant to      2.985226678    
 nebbfgs> steps:    185    -168.4782788        0.5794662122E-01   16.56%  4.48             0.42569E-03        2.9852    
 nebbfgs> steps:    186    -168.4792243        0.7844821357E-01   16.58%  4.49             0.12320E-02        2.9852    
 nebbfgs> steps:    187    -168.4770802        0.6856985584E-01   16.49%  4.49             0.56243E-03        2.9852    
 nebbfgs> steps:    188    -168.4724742        0.6775766430E-01   16.30%  4.49             0.14275E-02        2.9852    
 nebbfgs> steps:    189    -168.4717914        0.6467414814E-01   16.27%  4.49             0.54076E-03        2.9852    
 nebbfgs> Increasing DNEB force constant to      3.074783478    
 nebbfgs> steps:    190    -168.4698426        0.6402823600E-01   16.24%  4.49             0.11969E-02        3.0748    
 nebbfgs> steps:    191    -168.4698691        0.6955883826E-01   16.29%  4.49             0.76642E-03        3.0748    
 nebbfgs> steps:    192    -168.4696594        0.7496576623E-01   16.33%  4.49             0.63109E-03        3.0748    
 nebbfgs> steps:    193    -168.4700608        0.5726230781E-01   16.32%  4.49             0.37577E-03        3.0748    
 nebbfgs> steps:    194    -168.4693944        0.6326143678E-01   16.31%  4.49             0.54223E-03        3.0748    
 nebbfgs> Increasing DNEB force constant to      3.167026983    
 nebbfgs> steps:    195    -168.4682288        0.5729397793E-01   16.30%  4.49             0.62082E-03        3.1670    
 nebbfgs> steps:    196    -168.4645451        0.7094652012E-01   16.29%  4.49             0.17886E-02        3.1670    
 nebbfgs> steps:    197    -168.4583981        0.8902398910E-01   16.28%  4.49             0.27957E-02        3.1670    
 nebbfgs> steps:    198    -168.4563783        0.7606234358E-01   16.25%  4.48             0.89486E-03        3.1670    
 nebbfgs> steps:    199    -168.4537698        0.8764660383E-01   16.16%  4.48             0.11375E-02        3.1670    
 nebbfgs> Increasing DNEB force constant to      3.262037792    
 nebbfgs> steps:    200    -168.4502056        0.8688600475E-01   16.06%  4.47             0.14427E-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    -168.4479962        0.7563775140E-01   15.87%  4.47             0.10724E-02        3.2620    
 nebbfgs> steps:    202    -168.4470931        0.7728729432E-01   15.77%  4.46             0.60137E-03        3.2620    
 nebbfgs> steps:    203    -168.4467602        0.6324461345E-01   15.71%  4.46             0.45043E-03        3.2620    
 nebbfgs> steps:    204    -168.4462569        0.7676093825E-01   15.66%  4.46             0.10454E-02        3.2620    
 nebbfgs> Increasing DNEB force constant to      3.359898926    
 nebbfgs> steps:    205    -168.4455347        0.6266160172E-01   15.61%  4.46             0.33076E-03        3.3599    
 nebbfgs> steps:    206    -168.4450759        0.5754583196E-01   15.61%  4.46             0.31040E-03        3.3599    
 nebbfgs> steps:    207    -168.4439197        0.5924209246E-01   15.59%  4.46             0.55936E-03        3.3599    
 nebbfgs> steps:    208    -168.4423364        0.6921637291E-01   15.55%  4.46             0.73345E-03        3.3599    
 nebbfgs> steps:    209    -168.4413373        0.5366912896E-01   15.52%  4.46             0.46004E-03        3.3599    
 nebbfgs> Increasing DNEB force constant to      3.460695894    
 nebbfgs> steps:    210    -168.4398983        0.6194007030E-01   15.49%  4.46             0.62465E-03        3.4607    
 nebbfgs> steps:    211    -168.4388598        0.5453351665E-01   15.47%  4.47             0.39865E-03        3.4607    
 nebbfgs> steps:    212    -168.4364392        0.7550377415E-01   15.42%  4.47             0.92571E-03        3.4607    
 nebbfgs> steps:    213    -168.4366900        0.6576495961E-01   15.42%  4.47             0.34296E-03        3.4607    
 nebbfgs> steps:    214    -168.4371988        0.5241929138E-01   15.43%  4.47             0.32472E-03        3.4607    
 nebbfgs> Increasing DNEB force constant to      3.564516770    
 nebbfgs> steps:    215    -168.4367689        0.4549519381E-01   15.43%  4.47             0.27795E-03        3.5645    
 nebbfgs> steps:    216    -168.4354748        0.4731630531E-01   15.41%  4.47             0.41145E-03        3.5645    
 nebbfgs> steps:    217    -168.4308141        0.7352875661E-01   15.37%  4.47             0.14652E-02        3.5645    
 nebbfgs> steps:    218    -168.4298396        0.6533344338E-01   15.36%  4.47             0.36956E-03        3.5645    
 nebbfgs> steps:    219    -168.4284005        0.5512015488E-01   15.35%  4.47             0.49127E-03        3.5645    
 nebbfgs> Increasing DNEB force constant to      3.671452273    
 nebbfgs> steps:    220    -168.4253969        0.6513183175E-01   15.32%  4.47             0.85418E-03        3.6715    
 nebbfgs> steps:    221    -168.4222944        0.5277958745E-01   15.29%  4.48             0.87005E-03        3.6715    
 nebbfgs> steps:    222    -168.4016043        0.1232566290       15.17%  4.49             0.59115E-02        3.6715    
 nebbfgs> steps:    223    -168.4128858        0.1017313435       15.13%  4.48             0.36134E-02        3.6715    
 nebbfgs> steps:    224    -168.4193718        0.1254584599       15.09%  4.46             0.23845E-02        3.6715    
 nebbfgs> Increasing DNEB force constant to      3.781595842    
 nebbfgs> steps:    225    -168.4216788        0.1090027542       15.04%  4.45             0.98163E-03        3.7816    
 writeprofile> NEB profile was saved to file "neb.EofS.225"
 nebbfgs> steps:    226    -168.4225944        0.1036818729       14.92%  4.44             0.10469E-02        3.7816    
 nebbfgs> steps:    227    -168.4217981        0.7858773455E-01   14.87%  4.44             0.32228E-03        3.7816    
 nebbfgs> steps:    228    -168.4177963        0.1092692867       14.82%  4.44             0.12009E-02        3.7816    
 nebbfgs> steps:    229    -168.4185549        0.7819816574E-01   14.77%  4.44             0.49289E-03        3.7816    
 nebbfgs> Increasing DNEB force constant to      3.895043717    
 nebbfgs> steps:    230    -168.4186669        0.8119756411E-01   14.73%  4.44             0.44261E-03        3.8950    
 nebbfgs> steps:    231    -168.4173461        0.4925367917E-01   14.70%  4.43             0.37995E-03        3.8950    
 nebbfgs> steps:    232    -168.4152386        0.7435973075E-01   14.69%  4.44             0.65928E-03        3.8950    
 nebbfgs> steps:    233    -168.4149755        0.5684844331E-01   14.67%  4.44             0.13838E-03        3.8950    
 nebbfgs> steps:    234    -168.4124111        0.7798777850E-01   14.60%  4.44             0.79797E-03        3.8950    
 nebbfgs> Increasing DNEB force constant to      4.011895028    
 nebbfgs> steps:    235    -168.4115770        0.5751405578E-01   14.58%  4.44             0.24937E-03        4.0119    
 nebbfgs> steps:    236    -168.4085095        0.6605451843E-01   14.53%  4.44             0.81951E-03        4.0119    
 nebbfgs> steps:    237    -168.4052388        0.7773325574E-01   14.46%  4.45             0.86074E-03        4.0119    
 nebbfgs> steps:    238    -168.3999265        0.8400810624E-01   14.34%  4.45             0.13706E-02        4.0119    
 nebbfgs> steps:    239    -168.3998304        0.7938772023E-01   14.32%  4.45             0.30969E-03        4.0119    
 nebbfgs> Increasing DNEB force constant to      4.132251879    
 nebbfgs> steps:    240    -168.3941636        0.1147824283       14.14%  4.45             0.15569E-02        4.1323    
 nebbfgs> steps:    241    -168.3930498        0.1009833750       14.07%  4.45             0.53158E-03        4.1323    
 nebbfgs> steps:    242    -168.3881718        0.1331208589       13.98%  4.43             0.20108E-02        4.1323    
 nebbfgs> steps:    243    -168.3888305        0.1220567171       13.96%  4.42             0.91540E-03        4.1323    
 nebbfgs> steps:    244    -168.3885958        0.1022844569       13.92%  4.40             0.12735E-02        4.1323    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:    245    -168.3885167        0.1000733960       13.85%  4.39             0.12460E-02        4.2562    
 nebbfgs> steps:    246    -168.3891361        0.9173692351E-01   13.75%  4.38             0.13116E-02        4.2562    
 nebbfgs> steps:    247    -168.3894616        0.9909137646E-01   13.69%  4.37             0.10200E-02        4.2562    
 nebbfgs> steps:    248    -168.3895743        0.7111010144E-01   13.69%  4.38             0.38984E-03        4.2562    
 nebbfgs> steps:    249    -168.3829021        0.2531976502       13.89%  4.44             0.50374E-02        4.2562    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:    250    -168.3887739        0.1198643963       13.70%  4.39             0.38869E-02        4.3839    
 writeprofile> NEB profile was saved to file "neb.EofS.250"
 nebbfgs> steps:    251    -168.3868675        0.1870213459       13.65%  4.36             0.22156E-02        4.3839    
 nebbfgs> steps:    252    -168.3880229        0.1245407091       13.61%  4.36             0.67953E-03        4.3839    
 nebbfgs> steps:    253    -168.3860714        0.2026744676       13.63%  4.38             0.22146E-02        4.3839    
 nebbfgs> steps:    254    -168.3874550        0.1077613272       13.55%  4.36             0.18578E-02        4.3839    
 nebbfgs> Increasing DNEB force constant to      4.515423199    
 nebbfgs> steps:    255    -168.3865040        0.1520301689       13.52%  4.35             0.83717E-03        4.5154    
 nebbfgs> steps:    256    -168.3869937        0.8723166124E-01   13.51%  4.35             0.38362E-03        4.5154    
 nebbfgs> steps:    257    -168.3852169        0.2011156241       13.54%  4.36             0.14159E-02        4.5154    
 nebbfgs> steps:    258    -168.3867096        0.9100455271E-01   13.50%  4.36             0.10179E-02        4.5154    
 nebbfgs> steps:    259    -168.3861006        0.1257078318       13.50%  4.35             0.66366E-03        4.5154    
 nebbfgs> Increasing DNEB force constant to      4.650885895    
 nebbfgs> steps:    260    -168.3863461        0.8281298319E-01   13.50%  4.35             0.24899E-03        4.6509    
 nebbfgs> steps:    261    -168.3856523        0.1529259981       13.51%  4.36             0.85762E-03        4.6509    
 nebbfgs> steps:    262    -168.3860111        0.8193598430E-01   13.50%  4.36             0.58849E-03        4.6509    
 nebbfgs> steps:    263    -168.3854351        0.1230947937       13.50%  4.36             0.66793E-03        4.6509    
 nebbfgs> steps:    264    -168.3855674        0.7873100440E-01   13.50%  4.36             0.21948E-03        4.6509    
 nebbfgs> Increasing DNEB force constant to      4.790412472    
 nebbfgs> steps:    265    -168.3851067        0.1252473030       13.50%  4.36             0.59063E-03        4.7904    
 nebbfgs> steps:    266    -168.3850817        0.7108293785E-01   13.50%  4.36             0.39012E-03        4.7904    
 nebbfgs> steps:    267    -168.3846361        0.8294007207E-01   13.50%  4.36             0.49297E-03        4.7904    
 nebbfgs> steps:    268    -168.3843084        0.6832529075E-01   13.50%  4.36             0.29202E-03        4.7904    
 nebbfgs> steps:    269    -168.3802493        0.1373111705       13.49%  4.38             0.30716E-02        4.7904    
 nebbfgs> Increasing DNEB force constant to      4.934124846    
 nebbfgs> steps:    270    -168.3820532        0.7611090265E-01   13.45%  4.37             0.15231E-02        4.9341    
 nebbfgs> steps:    271    -168.3823587        0.9002000490E-01   13.44%  4.37             0.48937E-03        4.9341    
 nebbfgs> steps:    272    -168.3825888        0.7511585270E-01   13.42%  4.37             0.30645E-03        4.9341    
 nebbfgs> steps:    273    -168.3820543        0.9556410262E-01   13.40%  4.37             0.43264E-03        4.9341    
 nebbfgs> steps:    274    -168.3822291        0.6800281157E-01   13.38%  4.37             0.36734E-03        4.9341    
 nebbfgs> Increasing DNEB force constant to      5.082148592    
 nebbfgs> steps:    275    -168.3822062        0.7353072484E-01   13.37%  4.37             0.35738E-03        5.0821    
 writeprofile> NEB profile was saved to file "neb.EofS.275"
 nebbfgs> steps:    276    -168.3820732        0.5697863375E-01   13.36%  4.37             0.22347E-03        5.0821    
 nebbfgs> steps:    277    -168.3811009        0.1006434320       13.30%  4.38             0.10608E-02        5.0821    
 nebbfgs> steps:    278    -168.3811844        0.6617143194E-01   13.30%  4.38             0.18465E-03        5.0821    
 nebbfgs> steps:    279    -168.3808798        0.8234754818E-01   13.27%  4.38             0.61009E-03        5.0821    
 nebbfgs> Increasing DNEB force constant to      5.234613049    
 nebbfgs> steps:    280    -168.3804206        0.9947875845E-01   13.23%  4.38             0.59836E-03        5.2346    
 nebbfgs> steps:    281    -168.3798117        0.9885950659E-01   13.30%  4.39             0.11445E-02        5.2346    
 nebbfgs> steps:    282    -168.3790699        0.9741637297E-01   13.42%  4.40             0.15192E-02        5.2346    
 nebbfgs> steps:    283    -168.3791450        0.1063050300       13.43%  4.40             0.92750E-03        5.2346    
 nebbfgs> steps:    284    -168.3794137        0.9401419661E-01   13.36%  4.40             0.63813E-03        5.2346    
 nebbfgs> Increasing DNEB force constant to      5.391651441    
 nebbfgs> steps:    285    -168.3784840        0.2326333026       13.35%  4.37             0.60426E-02        5.3917    
 nebbfgs> steps:    286    -168.3795101        0.1670144863       13.18%  4.36             0.16546E-02        5.3917    
 nebbfgs> steps:    287    -168.3660989        0.3051827926       13.36%  4.38             0.82675E-02        5.3917    
 nebbfgs> steps:    288    -168.3758324        0.1531890652       12.84%  4.33             0.70233E-02        5.3917    
 nebbfgs> steps:    289    -168.3711133        0.3240505702       12.95%  4.33             0.31563E-02        5.3917    
 nebbfgs> Increasing DNEB force constant to      5.553400984    
 nebbfgs> steps:    290    -168.3760254        0.1442749897       12.87%  4.32             0.13855E-02        5.5534    
 nebbfgs> steps:    291    -168.3718676        0.2388127622       12.68%  4.33             0.32130E-02        5.5534    
 nebbfgs> steps:    292    -168.3752214        0.1073844349       12.78%  4.32             0.23930E-02        5.5534    
 nebbfgs> steps:    293    -168.3754635        0.1511028860       12.88%  4.32             0.11227E-02        5.5534    
 nebbfgs> steps:    294    -168.3754864        0.9181219522E-01   12.84%  4.32             0.45989E-03        5.5534    
 nebbfgs> Increasing DNEB force constant to      5.720003014    
 nebbfgs> steps:    295    -168.3734357        0.1851293606       12.75%  4.33             0.17511E-02        5.7200    
 nebbfgs> steps:    296    -168.3750895        0.8501205297E-01   12.84%  4.32             0.14089E-02        5.7200    
 nebbfgs> steps:    297    -168.3750984        0.1303154173       12.93%  4.33             0.84963E-03        5.7200    
 nebbfgs> steps:    298    -168.3750557        0.7569328198E-01   12.90%  4.32             0.35376E-03        5.7200    
 nebbfgs> steps:    299    -168.3744997        0.1089490332       12.87%  4.33             0.67734E-03        5.7200    
 nebbfgs> Increasing DNEB force constant to      5.891603104    
 nebbfgs> steps:    300    -168.3746083        0.7296139715E-01   12.90%  4.33             0.43882E-03        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    -168.3743051        0.6839486011E-01   12.94%  4.33             0.46996E-03        5.8916    
 nebbfgs> steps:    302    -168.3727162        0.1098902461       13.04%  4.34             0.15074E-02        5.8916    
 nebbfgs> steps:    303    -168.3717314        0.1138910005       13.04%  4.35             0.64825E-03        5.8916    
 nebbfgs> steps:    304    -168.3705805        0.1097338652       12.98%  4.35             0.85480E-03        5.8916    
 nebbfgs> Increasing DNEB force constant to      6.068351197    
 nebbfgs> steps:    305    -168.3697959        0.1199676601       12.86%  4.35             0.10414E-02        6.0684    
 nebbfgs> steps:    306    -168.3690254        0.9422580894E-01   12.83%  4.35             0.52252E-03        6.0684    
 nebbfgs> steps:    307    -168.3670196        0.1455255872       12.84%  4.36             0.12887E-02        6.0684    
 nebbfgs> steps:    308    -168.3670066        0.9810073262E-01   12.81%  4.35             0.38574E-03        6.0684    
 nebbfgs> steps:    309    -168.3664090        0.1062071945       12.80%  4.36             0.52442E-03        6.0684    
 nebbfgs> Increasing DNEB force constant to      6.250401733    
 nebbfgs> steps:    310    -168.3666138        0.6996974605E-01   12.82%  4.36             0.23872E-03        6.2504    
 nebbfgs> steps:    311    -168.3659229        0.1210396476       12.88%  4.36             0.80392E-03        6.2504    
 nebbfgs> steps:    312    -168.3658501        0.9973162101E-01   12.89%  4.36             0.22757E-03        6.2504    
 nebbfgs> steps:    313    -168.3646779        0.1440158824       12.92%  4.37             0.13803E-02        6.2504    
 nebbfgs> steps:    314    -168.3649809        0.1136343263       12.91%  4.37             0.24200E-03        6.2504    
 nebbfgs> Increasing DNEB force constant to      6.437913785    
 nebbfgs> steps:    315    -168.3645768        0.1330336450       12.88%  4.37             0.79671E-03        6.4379    
 nebbfgs> steps:    316    -168.3642653        0.1075296616       12.88%  4.37             0.50825E-03        6.4379    
 nebbfgs> steps:    317    -168.3622902        0.1466738545       13.01%  4.38             0.18427E-02        6.4379    
 nebbfgs> steps:    318    -168.3620268        0.1294472088       13.08%  4.38             0.84601E-03        6.4379    
 nebbfgs> steps:    319    -168.3629289        0.1867646297       13.07%  4.38             0.13756E-02        6.4379    
 nebbfgs> Increasing DNEB force constant to      6.631051199    
 nebbfgs> steps:    320    -168.3634948        0.1293772572       13.02%  4.38             0.47438E-03        6.6311    
 nebbfgs> steps:    321    -168.3607260        0.2413637448       13.01%  4.38             0.16059E-02        6.6311    
 nebbfgs> steps:    322    -168.3631496        0.1382297830       12.99%  4.37             0.11192E-02        6.6311    
 nebbfgs> steps:    323    -168.3633614        0.2165349115       13.00%  4.37             0.12501E-02        6.6311    
 nebbfgs> steps:    324    -168.3638883        0.1368700028       12.95%  4.37             0.56737E-03        6.6311    
 nebbfgs> Increasing DNEB force constant to      6.829982735    
 nebbfgs> steps:    325    -168.3625139        0.2241109472       12.87%  4.37             0.11138E-02        6.8300    
 writeprofile> NEB profile was saved to file "neb.EofS.325"
 nebbfgs> steps:    326    -168.3638971        0.1296117149       12.87%  4.37             0.73662E-03        6.8300    
 nebbfgs> steps:    327    -168.3639113        0.2071559375       12.88%  4.37             0.10825E-02        6.8300    
 nebbfgs> steps:    328    -168.3642138        0.1221979878       12.83%  4.36             0.57108E-03        6.8300    
 nebbfgs> steps:    329    -168.3618653        0.2402641559       12.76%  4.37             0.14125E-02        6.8300    
 nebbfgs> Increasing DNEB force constant to      7.034882217    
 nebbfgs> steps:    330    -168.3638687        0.1275572978       12.77%  4.36             0.89168E-03        7.0349    
 nebbfgs> steps:    331    -168.3638248        0.2191188751       12.81%  4.37             0.12061E-02        7.0349    
 nebbfgs> steps:    332    -168.3642010        0.1209134228       12.74%  4.36             0.75071E-03        7.0349    
 nebbfgs> steps:    333    -168.3624326        0.2220588250       12.69%  4.36             0.11706E-02        7.0349    
 nebbfgs> steps:    334    -168.3638018        0.1282909660       12.69%  4.36             0.63506E-03        7.0349    
 nebbfgs> Increasing DNEB force constant to      7.245928683    
 nebbfgs> steps:    335    -168.3628082        0.2619688889       12.75%  4.36             0.16146E-02        7.2459    
 nebbfgs> steps:    336    -168.3641283        0.1358467308       12.67%  4.36             0.11123E-02        7.2459    
 nebbfgs> steps:    337    -168.3621095        0.2468606431       12.64%  4.36             0.12900E-02        7.2459    
 nebbfgs> steps:    338    -168.3637652        0.1277764409       12.64%  4.36             0.77178E-03        7.2459    
 nebbfgs> steps:    339    -168.3636702        0.2269334791       12.67%  4.36             0.11272E-02        7.2459    
 nebbfgs> Increasing DNEB force constant to      7.463306544    
 nebbfgs> steps:    340    -168.3640640        0.1095458269       12.63%  4.36             0.70211E-03        7.4633    
 nebbfgs> steps:    341    -168.3626068        0.2199034935       12.61%  4.36             0.10540E-02        7.4633    
 nebbfgs> steps:    342    -168.3638143        0.1086712936       12.61%  4.36             0.64681E-03        7.4633    
 nebbfgs> steps:    343    -168.3640457        0.1829365325       12.64%  4.36             0.78917E-03        7.4633    
 nebbfgs> steps:    344    -168.3641241        0.9301033675E-01   12.62%  4.36             0.45804E-03        7.4633    
 nebbfgs> Increasing DNEB force constant to      7.687205740    
 nebbfgs> steps:    345    -168.3633367        0.1716281561       12.61%  4.36             0.73609E-03        7.6872    
 nebbfgs> steps:    346    -168.3640128        0.9215076001E-01   12.61%  4.36             0.44474E-03        7.6872    
 nebbfgs> steps:    347    -168.3643925        0.1462326210       12.64%  4.36             0.50103E-03        7.6872    
 nebbfgs> steps:    348    -168.3643315        0.7520425368E-01   12.63%  4.36             0.28478E-03        7.6872    
 nebbfgs> steps:    349    -168.3642173        0.1022168362       12.63%  4.37             0.30208E-03        7.6872    
 nebbfgs> Increasing DNEB force constant to      7.917821912    
 nebbfgs> steps:    350    -168.3644237        0.7138009370E-01   12.63%  4.37             0.13387E-03        7.9178    
 writeprofile> NEB profile was saved to file "neb.EofS.350"
 nebbfgs> steps:    351    -168.3650135        0.9154494351E-01   12.67%  4.37             0.38364E-03        7.9178    
 nebbfgs> steps:    352    -168.3656580        0.1135125461       12.71%  4.38             0.53903E-03        7.9178    
 nebbfgs> steps:    353    -168.3691058        0.2217725484       13.06%  4.42             0.36953E-02        7.9178    
 nebbfgs> steps:    354    -168.3681503        0.2058801257       12.92%  4.40             0.14159E-02        7.9178    
 nebbfgs> Increasing DNEB force constant to      8.155356569    
 nebbfgs> steps:    355    -168.3591434        0.2647715155       12.56%  4.34             0.54468E-02        8.1554    
 nebbfgs> steps:    356    -168.3540123        0.2250889834       12.25%  4.30             0.28445E-02        8.1554    
 nebbfgs> steps:    357    -168.3517620        0.2163721727       12.06%  4.28             0.14333E-02        8.1554    
 nebbfgs> steps:    358    -168.3571737        0.2119007264       12.19%  4.31             0.27741E-02        8.1554    
 nebbfgs> steps:    359    -168.3624954        0.2221412399       12.38%  4.35             0.35729E-02        8.1554    
 nebbfgs> Increasing DNEB force constant to      8.400017267    
 nebbfgs> steps:    360    -168.3584806        0.1262027231       12.13%  4.31             0.28706E-02        8.4000    
 nebbfgs> steps:    361    -168.3603278        0.2203556286       12.25%  4.33             0.14874E-02        8.4000    
 nebbfgs> steps:    362    -168.3602252        0.1100639210       12.20%  4.32             0.56243E-03        8.4000    
 nebbfgs> steps:    363    -168.3612657        0.1658342519       12.25%  4.33             0.85180E-03        8.4000    
 nebbfgs> steps:    364    -168.3614477        0.8457685554E-01   12.24%  4.33             0.30353E-03        8.4000    
 nebbfgs> Increasing DNEB force constant to      8.652017785    
 nebbfgs> steps:    365    -168.3624927        0.1874995461       12.31%  4.35             0.10057E-02        8.6520    
 nebbfgs> steps:    366    -168.3623070        0.9767270859E-01   12.28%  4.34             0.38151E-03        8.6520    
 nebbfgs> steps:    367    -168.3626848        0.8767811747E-01   12.29%  4.35             0.33988E-03        8.6520    
 nebbfgs> steps:    368    -168.3636392        0.1124065372       12.32%  4.36             0.79175E-03        8.6520    
 nebbfgs> steps:    369    -168.3659178        0.1620152778       12.41%  4.38             0.20141E-02        8.6520    
 nebbfgs> Increasing DNEB force constant to      8.911578318    
 nebbfgs> steps:    370    -168.3664884        0.1590818332       12.45%  4.38             0.50760E-03        8.9116    
 nebbfgs> steps:    371    -168.3652818        0.1726909832       12.41%  4.37             0.12663E-02        8.9116    
 nebbfgs> steps:    372    -168.3625832        0.1215609516       12.30%  4.34             0.24659E-02        8.9116    
 nebbfgs> steps:    373    -168.3643117        0.1322099673       12.37%  4.35             0.11069E-02        8.9116    
 nebbfgs> steps:    374    -168.3665526        0.1184542708       12.47%  4.37             0.13963E-02        8.9116    
 nebbfgs> Increasing DNEB force constant to      9.178925668    
 nebbfgs> steps:    375    -168.3817427        0.2878393565       13.40%  4.51             0.10458E-01        9.1789    
 writeprofile> NEB profile was saved to file "neb.EofS.375"
 nebbfgs> steps:    376    -168.3720345        0.2542054099       12.89%  4.41             0.77030E-02        9.1789    
 nebbfgs> steps:    377    -168.3323246        0.3722990122       11.68%  4.19             0.19714E-01        9.1789    
 nebbfgs> steps:    378    -168.3428758        0.2401272587       11.65%  4.21             0.40583E-02        9.1789    
 nebbfgs> steps:    379    -168.3602434        0.3526510044       12.16%  4.34             0.12015E-01        9.1789    
 nebbfgs> Increasing DNEB force constant to      9.454293438    
 nebbfgs> steps:    380    -168.3477422        0.2272861790       11.47%  4.24             0.81114E-02        9.4543    
 nebbfgs> steps:    381    -168.3464351        0.3272030340       11.39%  4.25             0.22838E-02        9.4543    
 nebbfgs> steps:    382    -168.3488551        0.1659443320       11.36%  4.24             0.91864E-03        9.4543    
 nebbfgs> steps:    383    -168.3381179        0.5970076979       11.75%  4.31             0.65367E-02        9.4543    
 nebbfgs> steps:    384    -168.3515642        0.2013070154       11.39%  4.26             0.44674E-02        9.4543    
 nebbfgs> Increasing DNEB force constant to      9.737922241    
 nebbfgs> steps:    385    -168.3495948        0.2509196356       11.33%  4.26             0.12904E-02        9.7379    
 nebbfgs> steps:    386    -168.3515512        0.1409227338       11.34%  4.27             0.60058E-03        9.7379    
 nebbfgs> steps:    387    -168.3491334        0.4460958593       11.56%  4.31             0.41307E-02        9.7379    
 nebbfgs> steps:    388    -168.3529862        0.1881109837       11.41%  4.28             0.25566E-02        9.7379    
 nebbfgs> steps:    389    -168.3497695        0.2709689676       11.37%  4.27             0.13547E-02        9.7379    
 nebbfgs> Increasing DNEB force constant to      10.03005991    
 nebbfgs> steps:    390    -168.3521862        0.1440152333       11.38%  4.28             0.65766E-03        10.030    
 nebbfgs> steps:    391    -168.3533525        0.3207089886       11.46%  4.29             0.16878E-02        10.030    
 nebbfgs> steps:    392    -168.3533496        0.1565467513       11.39%  4.28             0.10323E-02        10.030    
 nebbfgs> steps:    393    -168.3526296        0.1944336708       11.37%  4.28             0.65431E-03        10.030    
 nebbfgs> steps:    394    -168.3534836        0.1420050566       11.38%  4.29             0.32287E-03        10.030    
 nebbfgs> Increasing DNEB force constant to      10.33096171    
 nebbfgs> steps:    395    -168.3558747        0.2437570610       11.43%  4.30             0.14955E-02        10.331    
 nebbfgs> steps:    396    -168.3565511        0.1864615703       11.43%  4.31             0.74780E-03        10.331    
 nebbfgs> steps:    397    -168.3399189        0.6093571854       11.54%  4.40             0.13846E-01        10.331    
 nebbfgs> steps:    398    -168.3584882        0.2658446181       11.37%  4.33             0.91706E-02        10.331    
 nebbfgs> steps:    399    -168.3548129        0.3833081819       11.55%  4.31             0.27543E-02        10.331    
 nebbfgs> Increasing DNEB force constant to      10.64089056    
 nebbfgs> steps:    400    -168.3581833        0.2520748655       11.48%  4.31             0.87048E-03        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    -168.3572884        0.3541032455       11.41%  4.32             0.27338E-02        10.641    
 nebbfgs> steps:    402    -168.3591706        0.1806644565       11.46%  4.31             0.15527E-02        10.641    
 nebbfgs> steps:    403    -168.3605135        0.1919823192       11.52%  4.31             0.65773E-03        10.641    
 nebbfgs> steps:    404    -168.3616204        0.1404335321       11.52%  4.32             0.74198E-03        10.641    
 nebbfgs> Increasing DNEB force constant to      10.96011727    
 nebbfgs> steps:    405    -168.3664673        0.2885812605       11.63%  4.35             0.38328E-02        10.960    
 nebbfgs> steps:    406    -168.3672123        0.1937520447       11.66%  4.34             0.15067E-02        10.960    
 nebbfgs> steps:    407    -168.3703321        0.2407265681       11.86%  4.34             0.19153E-02        10.960    
 nebbfgs> steps:    408    -168.3717306        0.1613283630       11.88%  4.34             0.47367E-03        10.960    
 nebbfgs> steps:    409    -168.3746951        0.2290802448       11.92%  4.35             0.11657E-02        10.960    
 nebbfgs> Increasing DNEB force constant to      11.28892079    
 nebbfgs> steps:    410    -168.3747898        0.1306215480       11.92%  4.35             0.63154E-03        11.289    
 nebbfgs> steps:    411    -168.3769919        0.1229980636       11.95%  4.35             0.47420E-03        11.289    
 nebbfgs> steps:    412    -168.3891544        0.2417207328       12.12%  4.38             0.26673E-02        11.289    
 nebbfgs> steps:    413    -168.3921599        0.2053100228       12.11%  4.39             0.64147E-03        11.289    
 nebbfgs> steps:    414    -168.4060938        0.2400188739       12.17%  4.42             0.28762E-02        11.289    
 nebbfgs> Increasing DNEB force constant to      11.62758842    
 nebbfgs> steps:    415    -168.4085374        0.1935754944       12.17%  4.42             0.65932E-03        11.628    
 nebbfgs> steps:    416    -168.4149736        0.1948304373       12.25%  4.43             0.12288E-02        11.628    
 nebbfgs> steps:    417    -168.4617499        0.3597678950       12.87%  4.51             0.89130E-02        11.628    
 nebbfgs> steps:    418    -168.4585213        0.3030379845       12.77%  4.49             0.19609E-02        11.628    
 nebbfgs> steps:    419    -168.4461405        0.2651066637       12.54%  4.45             0.33762E-02        11.628    
 nebbfgs> Increasing DNEB force constant to      11.97641607    
 nebbfgs> steps:    420    -168.4290370        0.2100107751       12.26%  4.41             0.34639E-02        11.976    
 nebbfgs> steps:    421    -168.4467184        0.2408671644       12.40%  4.45             0.31534E-02        11.976    
 nebbfgs> steps:    422    -168.4517806        0.1474507480       12.38%  4.46             0.84114E-03        11.976    
 nebbfgs> steps:    423    -168.4910844        0.4746567075       12.67%  4.56             0.75079E-02        11.976    
 nebbfgs> steps:    424    -168.4624365        0.2375301297       12.35%  4.48             0.59425E-02        11.976    
 nebbfgs> Increasing DNEB force constant to      12.33570855    
 nebbfgs> steps:    425    -168.4551350        0.3878548721       12.21%  4.47             0.17084E-02        12.336    
 writeprofile> NEB profile was saved to file "neb.EofS.425"
 nebbfgs> steps:    426    -168.4543611        0.2697264203       12.17%  4.46             0.75115E-03        12.336    
 nebbfgs> steps:    427    -168.4462700        0.6688574176       12.26%  4.50             0.41518E-02        12.336    
 nebbfgs> steps:    428    -168.4549435        0.3230482095       12.02%  4.46             0.33605E-02        12.336    
 nebbfgs> steps:    429    -168.4333006        0.5607264802       11.73%  4.45             0.35520E-02        12.336    
 nebbfgs> Increasing DNEB force constant to      12.70577981    
 nebbfgs> steps:    430    -168.4457299        0.3425586992       11.73%  4.44             0.15334E-02        12.706    
 nebbfgs> steps:    431    -168.4366133        0.6309024233       11.87%  4.46             0.36783E-02        12.706    
 nebbfgs> steps:    432    -168.4466313        0.3132046220       11.61%  4.43             0.25439E-02        12.706    
 nebbfgs> steps:    433    -168.4321722        0.5629406157       11.49%  4.43             0.27901E-02        12.706    
 nebbfgs> steps:    434    -168.4442166        0.3099414578       11.47%  4.43             0.16098E-02        12.706    
 nebbfgs> Increasing DNEB force constant to      13.08695320    
 nebbfgs> steps:    435    -168.4370114        0.5941715690       11.54%  4.44             0.30884E-02        13.087    
 nebbfgs> steps:    436    -168.4460930        0.3000345923       11.40%  4.42             0.20105E-02        13.087    
 nebbfgs> steps:    437    -168.4337022        0.5387244226       11.34%  4.42             0.25950E-02        13.087    
 nebbfgs> steps:    438    -168.4444348        0.2873148243       11.30%  4.42             0.15298E-02        13.087    
 nebbfgs> steps:    439    -168.4393071        0.5690356023       11.38%  4.43             0.28258E-02        13.087    
 nebbfgs> Increasing DNEB force constant to      13.47956180    
 nebbfgs> steps:    440    -168.4465810        0.2777541254       11.26%  4.42             0.18455E-02        13.480    
 nebbfgs> steps:    441    -168.4372166        0.5067861260       11.23%  4.42             0.22372E-02        13.480    
 nebbfgs> steps:    442    -168.4454644        0.2517581255       11.20%  4.42             0.13336E-02        13.480    
 nebbfgs> steps:    443    -168.4443078        0.5030532963       11.27%  4.43             0.21900E-02        13.480    
 nebbfgs> steps:    444    -168.4475411        0.2335124663       11.18%  4.42             0.14301E-02        13.480    
 nebbfgs> Increasing DNEB force constant to      13.88394865    
 nebbfgs> steps:    445    -168.4429595        0.4219644745       11.18%  4.42             0.15427E-02        13.884    
 nebbfgs> steps:    446    -168.4472114        0.1924552924       11.17%  4.42             0.92557E-03        13.884    
 nebbfgs> steps:    447    -168.4489448        0.3470639529       11.21%  4.43             0.10705E-02        13.884    
 nebbfgs> steps:    448    -168.4488391        0.1557823162       11.18%  4.42             0.68808E-03        13.884    
 nebbfgs> steps:    449    -168.4490011        0.1869989248       11.20%  4.43             0.39371E-03        13.884    
 nebbfgs> Increasing DNEB force constant to      14.30046711    
 nebbfgs> steps:    450    -168.4498681        0.1392244414       11.21%  4.43             0.18430E-03        14.300    
 writeprofile> NEB profile was saved to file "neb.EofS.450"
 nebbfgs> steps:    451    -168.4536795        0.2071091236       11.29%  4.44             0.75098E-03        14.300    
 nebbfgs> steps:    452    -168.4564764        0.2035795631       11.36%  4.45             0.60769E-03        14.300    
 nebbfgs> steps:    453    -168.5128796        0.6594151592       13.55%  4.76             0.18193E-01        14.300    
 nebbfgs> steps:    454    -168.4773773        0.3200984614       11.66%  4.50             0.14600E-01        14.300    
 nebbfgs> Increasing DNEB force constant to      14.72948112    
 nebbfgs> steps:    455    -168.4276820        0.7889249351       11.02%  4.43             0.61911E-02        14.729    
 nebbfgs> steps:    456    -168.4236009        0.6504081683       10.58%  4.37             0.36759E-02        14.729    
 nebbfgs> steps:    457    -168.3346360        0.7340218833        9.86%  4.20             0.11746E-01        14.729    
 nebbfgs> steps:    458    -168.3316999        0.3638161475       10.53%  4.13             0.61639E-02        14.729    
 nebbfgs> steps:    459    -168.3811797        0.4059974242        9.46%  4.24             0.76680E-02        14.729    
 nebbfgs> Increasing DNEB force constant to      15.17136556    
 nebbfgs> steps:    460    -168.4328283        0.3323900767       10.57%  4.37             0.88929E-02        15.171    
 nebbfgs> steps:    461    -168.4810687        0.5036470730       12.36%  4.56             0.11546E-01        15.171    
 nebbfgs> steps:    462    -168.4415023        0.3006216208       10.85%  4.39             0.97619E-02        15.171    
 nebbfgs> steps:    463    -168.4218430        0.7697597640       11.00%  4.40             0.37782E-02        15.171    
 nebbfgs> steps:    464    -168.4361691        0.4291007863       10.69%  4.37             0.27182E-02        15.171    
 nebbfgs> Increasing DNEB force constant to      15.62650652    
 nebbfgs> steps:    465    -168.3993265        0.9046162051       10.84%  4.40             0.54494E-02        15.627    
 nebbfgs> steps:    466    -168.4270952        0.4075694573       10.32%  4.34             0.47914E-02        15.627    
 nebbfgs> steps:    467    -168.4075935        0.6065098712       10.06%  4.32             0.35704E-02        15.627    
 nebbfgs> steps:    468    -168.4165612        0.3521983190        9.98%  4.31             0.14907E-02        15.627    
 nebbfgs> steps:    469    -168.4017999        0.7106207145       10.17%  4.33             0.40163E-02        15.627    
 nebbfgs> Increasing DNEB force constant to      16.09530172    
 nebbfgs> steps:    470    -168.4182302        0.2978985254        9.97%  4.31             0.28170E-02        16.095    
 nebbfgs> steps:    471    -168.4142850        0.5048885839        9.96%  4.31             0.19469E-02        16.095    
 nebbfgs> steps:    472    -168.4189797        0.2121742802        9.94%  4.31             0.11883E-02        16.095    
 nebbfgs> steps:    473    -168.4209792        0.3547768780       10.03%  4.32             0.11078E-02        16.095    
 nebbfgs> steps:    474    -168.4214146        0.1868967998        9.99%  4.32             0.63752E-03        16.095    
 nebbfgs> Increasing DNEB force constant to      16.57816077    
 nebbfgs> steps:    475    -168.4229439        0.1868195352       10.01%  4.32             0.38166E-03        16.578    
 writeprofile> NEB profile was saved to file "neb.EofS.475"
 nebbfgs> steps:    476    -168.4277822        0.2357671163       10.11%  4.34             0.10009E-02        16.578    
 nebbfgs> steps:    477    -168.4378432        0.2619325765       10.30%  4.38             0.21187E-02        16.578    
 nebbfgs> steps:    478    -168.4632255        0.4465151164       11.14%  4.51             0.69086E-02        16.578    
 nebbfgs> steps:    479    -168.4559816        0.2717224694       10.73%  4.45             0.32643E-02        16.578    
 nebbfgs> Increasing DNEB force constant to      17.07550559    
 nebbfgs> steps:    480    -168.4564894        0.4159513123       10.82%  4.45             0.17739E-02        17.076    
 nebbfgs> steps:    481    -168.4534485        0.3940159573       10.85%  4.43             0.13873E-02        17.076    
 nebbfgs> steps:    482    -168.4494508        0.4815522679       11.46%  4.40             0.63641E-02        17.076    
 nebbfgs> steps:    483    -168.4509702        0.3520201283       11.29%  4.39             0.15168E-02        17.076    
 nebbfgs> steps:    484    -168.4549589        0.4237220542       10.92%  4.41             0.37137E-02        17.076    
 nebbfgs> Increasing DNEB force constant to      17.58777076    
 nebbfgs> steps:    485    -168.4543865        0.2778483998       10.74%  4.39             0.13316E-02        17.588    
 nebbfgs> steps:    486    -168.4565317        0.2096071380       10.65%  4.40             0.11480E-02        17.588    
 nebbfgs> steps:    487    -168.4604583        0.2648373402       10.63%  4.42             0.18496E-02        17.588    
 nebbfgs> steps:    488    -168.4622576        0.1716499791       10.60%  4.43             0.73507E-03        17.588    
 nebbfgs> steps:    489    -168.4663570        0.5953477238       11.02%  4.51             0.60689E-02        17.588    
 nebbfgs> Increasing DNEB force constant to      18.11540388    
 nebbfgs> steps:    490    -168.4669382        0.2391413569       10.67%  4.45             0.56916E-02        18.115    
 nebbfgs> steps:    491    -168.4666876        0.4671925786       10.84%  4.44             0.15495E-02        18.115    
 nebbfgs> steps:    492    -168.4672670        0.2418810826       10.82%  4.44             0.61043E-03        18.115    
 nebbfgs> steps:    493    -168.4670667        0.4920369311       10.71%  4.45             0.18145E-02        18.115    
 nebbfgs> steps:    494    -168.4686447        0.1844273614       10.83%  4.44             0.14272E-02        18.115    
 nebbfgs> Increasing DNEB force constant to      18.65886600    
 nebbfgs> steps:    495    -168.4699243        0.2147430268       10.86%  4.44             0.38496E-03        18.659    
 nebbfgs> steps:    496    -168.4706761        0.1621794168       10.86%  4.45             0.23696E-03        18.659    
 nebbfgs> steps:    497    -168.4769937        0.4496604084       10.84%  4.48             0.24184E-02        18.659    
 nebbfgs> steps:    498    -168.4766237        0.2312369941       10.98%  4.46             0.17683E-02        18.659    
 nebbfgs> steps:    499    -168.4790348        0.2950181301       11.12%  4.47             0.86333E-03        18.659    
 nebbfgs> Increasing DNEB force constant to      19.21863198    
 nebbfgs> steps:    500    -168.4799760        0.1508195717       11.10%  4.47             0.33150E-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    -168.4841843        0.3271855562       11.14%  4.48             0.93760E-03        19.219    
 nebbfgs> steps:    502    -168.4842303        0.1840047296       11.15%  4.48             0.37839E-03        19.219    
 nebbfgs> steps:    503    -168.4875042        0.1550779732       11.21%  4.49             0.57880E-03        19.219    
 nebbfgs> steps:    504    -168.4978452        0.3144039229       11.40%  4.51             0.17082E-02        19.219    
 nebbfgs> Increasing DNEB force constant to      19.79519094    
 nebbfgs> steps:    505    -168.5017380        0.2515626989       11.43%  4.51             0.61155E-03        19.795    
 nebbfgs> steps:    506    -168.5616088         1.653491940       14.73%  5.11             0.43145E-01        19.795    
 nebbfgs> steps:    507    -168.5367279        0.7569774358       11.32%  4.57             0.36398E-01        19.795    
 nebbfgs> steps:    508    -168.3037406         1.325994105       10.66%  4.33             0.23097E-01        19.795    
 nebbfgs> steps:    509    -168.4040394        0.7914953848       10.45%  4.34             0.58205E-02        19.795    
 nebbfgs> Increasing DNEB force constant to      20.38904667    
 nebbfgs> steps:    510    -168.3703630        0.5752909753        9.77%  4.25             0.73601E-02        20.389    
 nebbfgs> steps:    511    -168.3854679        0.4090657451        9.50%  4.24             0.33470E-02        20.389    
 nebbfgs> steps:    512    -168.3984963        0.4065260490        9.61%  4.26             0.21435E-02        20.389    
 nebbfgs> steps:    513    -168.4139426        0.3484569629        9.70%  4.28             0.23125E-02        20.389    
 nebbfgs> steps:    514    -168.4274941        0.2824033517        9.82%  4.30             0.17912E-02        20.389    
 nebbfgs> Increasing DNEB force constant to      21.00071807    
 nebbfgs> steps:    515    -168.4758316        0.4940267734       10.32%  4.39             0.70104E-02        21.001    
 nebbfgs> steps:    516    -168.4543654        0.2660964567       10.07%  4.35             0.33520E-02        21.001    
 nebbfgs> steps:    517    -168.4698891        0.2916084506       10.26%  4.38             0.22790E-02        21.001    
 nebbfgs> steps:    518    -168.4895501        0.2619216703       10.45%  4.41             0.27149E-02        21.001    
 nebbfgs> steps:    519    -168.6119976        0.8716982693       12.10%  4.71             0.20400E-01        21.001    
 nebbfgs> Increasing DNEB force constant to      21.63073961    
 nebbfgs> steps:    520    -168.5164866        0.4152735812       10.51%  4.46             0.16828E-01        21.631    
 nebbfgs> steps:    521    -168.4976634        0.8227275521       10.14%  4.45             0.37654E-02        21.631    
 nebbfgs> steps:    522    -168.4931919        0.5636796714        9.97%  4.42             0.25285E-02        21.631    
 nebbfgs> steps:    523    -168.4829669        0.9504748656       10.24%  4.44             0.54139E-02        21.631    
 nebbfgs> steps:    524    -168.4856697        0.4946615007        9.75%  4.38             0.47400E-02        21.631    
 nebbfgs> Increasing DNEB force constant to      22.27966180    
 nebbfgs> steps:    525    -168.4513183        0.8864643979        9.53%  4.37             0.46672E-02        22.280    
 writeprofile> NEB profile was saved to file "neb.EofS.525"
 nebbfgs> steps:    526    -168.4707629        0.4812510957        9.52%  4.35             0.21697E-02        22.280    
 nebbfgs> steps:    527    -168.4629813        0.8549686359        9.88%  4.38             0.42338E-02        22.280    
 nebbfgs> steps:    528    -168.4740003        0.3755588210        9.61%  4.35             0.28723E-02        22.280    
 nebbfgs> steps:    529    -168.4698616        0.5879609455        9.59%  4.36             0.20503E-02        22.280    
 nebbfgs> Increasing DNEB force constant to      22.94805165    
 nebbfgs> steps:    530    -168.4761317        0.2833642773        9.64%  4.35             0.12010E-02        22.948    
 nebbfgs> steps:    531    -168.4804587        0.4483317890        9.76%  4.37             0.13270E-02        22.948    
 nebbfgs> steps:    532    -168.4810416        0.2459798080        9.74%  4.36             0.71996E-03        22.948    
 nebbfgs> steps:    533    -168.4838912        0.2629502645        9.79%  4.37             0.61153E-03        22.948    
 nebbfgs> steps:    534    -168.4894428        0.2693223196        9.90%  4.38             0.79663E-03        22.948    
 nebbfgs> Increasing DNEB force constant to      23.63649320    
 nebbfgs> steps:    535    -168.5531784        0.7682257804       11.59%  4.58             0.11598E-01        23.636    
 nebbfgs> steps:    536    -168.5214548        0.5821259828       10.32%  4.45             0.73268E-02        23.636    
 nebbfgs> steps:    537    -168.4662734        0.4700562930        8.78%  4.32             0.86108E-02        23.636    
 nebbfgs> steps:    538    -168.4739889        0.4251581942        8.82%  4.34             0.15643E-02        23.636    
 nebbfgs> steps:    539    -168.4912274        0.2855439634        9.23%  4.37             0.23367E-02        23.636    
 nebbfgs> Increasing DNEB force constant to      24.34558800    
 nebbfgs> steps:    540    -168.4610186         1.678532385       14.18%  4.85             0.28035E-01        24.346    
 nebbfgs> steps:    541    -168.5061601        0.7847776513        9.62%  4.42             0.24989E-01        24.346    
 nebbfgs> Energy rose from     -1516.555441     to     -1506.412920     by      10.14252106     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -1516.555441         0.000000000        -1506.412920         0.000000000    
 nebbfgs> steps:    542    -168.5044864        0.3074601526        9.38%  4.39             0.26197E-02        24.346    
 nebbfgs> steps:    543    -168.5108449        0.4589237627        9.65%  4.41             0.16385E-02        24.346    
 nebbfgs> steps:    544    -168.5110219        0.4268668844        9.59%  4.41             0.11098E-02        24.346    
 nebbfgs> Increasing DNEB force constant to      25.07595564    
 nebbfgs> steps:    545    -168.5125390        0.2646600453        9.58%  4.41             0.66288E-03        25.076    
 nebbfgs> steps:    546    -168.5186063        0.2833891226        9.73%  4.42             0.10027E-02        25.076    
 nebbfgs> steps:    547    -168.5392098        0.3834680486       10.26%  4.48             0.34136E-02        25.076    
 nebbfgs> steps:    548    -168.5560087        0.3567021171       10.56%  4.52             0.26948E-02        25.076    
 nebbfgs> steps:    549    -168.5934676         1.511622105       14.49%  4.97             0.26228E-01        25.076    
 nebbfgs> Increasing DNEB force constant to      25.82823431    
 nebbfgs> steps:    550    -168.5749560        0.7580176722       10.78%  4.57             0.22694E-01        25.828    
 writeprofile> NEB profile was saved to file "neb.EofS.550"
 nebbfgs> steps:    551    -168.4386991         1.196311988        9.35%  4.39             0.13994E-01        25.828    
 nebbfgs> steps:    552    -168.3821514         1.015526006        8.06%  4.25             0.94291E-02        25.828    
 nebbfgs> steps:    553    -168.1868703         1.153391878       10.56%  4.00             0.21552E-01        25.828    
 nebbfgs> steps:    554    -168.2411696        0.5329206372       10.83%  3.96             0.54707E-02        25.828    
 nebbfgs> Increasing DNEB force constant to      26.60308134    
 nebbfgs> steps:    555    -168.3128788        0.8656706332        8.62%  4.09             0.12802E-01        26.603    
 nebbfgs> steps:    556    -168.2918898        0.4339891853        9.64%  4.01             0.64149E-02        26.603    
 nebbfgs> steps:    557    -168.3174891        0.5567368495        8.77%  4.06             0.43968E-02        26.603    
 nebbfgs> steps:    558    -168.3429849        0.3479350626        8.20%  4.09             0.29779E-02        26.603    
 nebbfgs> steps:    559    -168.3801597         1.601344141       10.98%  4.50             0.26570E-01        26.603    
 nebbfgs> Increasing DNEB force constant to      27.40117378    
 nebbfgs> steps:    560    -168.3714829        0.5902637997        7.67%  4.16             0.21573E-01        27.401    
 nebbfgs> steps:    561    -168.2887707         1.085959869        7.76%  4.10             0.67188E-02        27.401    
 nebbfgs> steps:    562    -168.3288686        0.6198266012        7.99%  4.08             0.30356E-02        27.401    
 nebbfgs> steps:    563    -168.2869869         1.369612782        7.65%  4.19             0.10185E-01        27.401    
 nebbfgs> steps:    564    -168.3336179        0.4721814467        7.97%  4.09             0.85287E-02        27.401    
 nebbfgs> Increasing DNEB force constant to      28.22320899    
 nebbfgs> steps:    565    -168.3242440        0.6951589517        7.78%  4.09             0.27492E-02        28.223    
 nebbfgs> steps:    566    -168.3358223        0.3210364603        7.80%  4.09             0.16164E-02        28.223    
 nebbfgs> steps:    567    -168.3483053        0.7261614936        7.56%  4.13             0.33077E-02        28.223    
 nebbfgs> steps:    568    -168.3444506        0.3250990928        7.54%  4.11             0.20788E-02        28.223    
 nebbfgs> steps:    569    -168.3465675        0.3016077777        7.53%  4.12             0.79470E-03        28.223    
 nebbfgs> Increasing DNEB force constant to      29.06990526    
 nebbfgs> steps:    570    -168.3580530        0.3818192307        7.51%  4.15             0.22432E-02        29.070    
 nebbfgs> steps:    571    -168.3887756        0.4796813208        7.95%  4.24             0.62775E-02        29.070    
 nebbfgs> steps:    572    -168.4269328        0.6661770423        9.20%  4.37             0.84561E-02        29.070    
 nebbfgs> steps:    573    -168.4330958        0.5387923648        9.26%  4.36             0.17941E-02        29.070    
 nebbfgs> steps:    574    -168.4482326        0.5895554737        9.83%  4.38             0.43322E-02        29.070    
 nebbfgs> Increasing DNEB force constant to      29.94200242    
 nebbfgs> steps:    575    -168.4699234        0.5174200275       10.59%  4.42             0.51307E-02        29.942    
 writeprofile> NEB profile was saved to file "neb.EofS.575"
 nebbfgs> steps:    576    -168.5104179         1.200687980       13.60%  4.63             0.15880E-01        29.942    
 nebbfgs> steps:    577    -168.4899009        0.6201585655       10.83%  4.44             0.13080E-01        29.942    
 nebbfgs> steps:    578    -168.4308959         1.286574254        9.93%  4.39             0.67340E-02        29.942    
 nebbfgs> steps:    579    -168.4102866         1.173741445        8.87%  4.32             0.56953E-02        29.942    
 nebbfgs> Increasing DNEB force constant to      30.84026249    
 nebbfgs> steps:    580    -168.2265381         1.270724958        8.79%  4.07             0.26466E-01        30.840    
 nebbfgs> steps:    581    -168.3002998        0.5388028537        8.32%  4.06             0.63063E-02        30.840    
 nebbfgs> steps:    582    -168.3516337        0.8981236592        7.70%  4.20             0.17245E-01        30.840    
 nebbfgs> steps:    583    -168.3706932        0.6210862050        7.64%  4.18             0.32494E-02        30.840    
 nebbfgs> steps:    584    -168.3868830        0.4168516327        7.87%  4.20             0.24261E-02        30.840    
 nebbfgs> Increasing DNEB force constant to      31.76547037    
 nebbfgs> steps:    585    -168.4208836        0.5289020326        8.96%  4.28             0.65314E-02        31.765    
 nebbfgs> steps:    586    -168.4652301        0.6837896527       10.94%  4.43             0.10782E-01        31.765    
 nebbfgs> steps:    587    -168.4744805        0.7412248232       10.60%  4.42             0.28375E-02        31.765    
 nebbfgs> steps:    588    -168.3694617        0.9477428799        6.99%  4.19             0.20109E-01        31.765    
 nebbfgs> steps:    589    -168.3063675        0.8439245707        7.97%  4.07             0.95737E-02        31.765    
 nebbfgs> Increasing DNEB force constant to      32.71843448    
 nebbfgs> steps:    590    -168.1812177        0.8367979637       11.30%  3.89             0.16304E-01        32.718    
 nebbfgs> steps:    591    -168.2018735        0.6423748423        9.95%  3.90             0.82576E-02        32.718    
 nebbfgs> steps:    592    -168.2835890        0.7257253110        6.93%  4.05             0.15996E-01        32.718    
 nebbfgs> steps:    593    -168.2553616        0.5667431592        7.50%  3.98             0.75776E-02        32.718    
 nebbfgs> steps:    594    -168.2831988        0.3756585538        6.91%  4.02             0.29034E-02        32.718    
 nebbfgs> Increasing DNEB force constant to      33.69998751    
 nebbfgs> steps:    595    -168.3426173         1.795904356        9.64%  4.44             0.26556E-01        33.700    
 nebbfgs> steps:    596    -168.3147569        0.6927386328        6.35%  4.08             0.22467E-01        33.700    
 nebbfgs> steps:    597    -168.1910285         1.268304822        6.56%  4.01             0.85832E-02        33.700    
 nebbfgs> steps:    598    -168.2563059        0.7087185512        6.83%  3.99             0.38839E-02        33.700    
 nebbfgs> steps:    599    -168.2063332         1.656623094        6.23%  4.14             0.12660E-01        33.700    
 nebbfgs> Increasing DNEB force constant to      34.71098714    
 nebbfgs> steps:    600    -168.2688010        0.5323360258        6.68%  4.00             0.10357E-01        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    -168.2628884        0.8107363455        6.49%  4.01             0.30352E-02        34.711    
 nebbfgs> steps:    602    -168.2736721        0.3663290641        6.55%  4.01             0.17435E-02        34.711    
 nebbfgs> steps:    603    -168.2870133        0.8366903302        6.34%  4.05             0.35960E-02        34.711    
 nebbfgs> steps:    604    -168.2850556        0.3814198609        6.40%  4.03             0.22638E-02        34.711    
 nebbfgs> Increasing DNEB force constant to      35.75231675    
 nebbfgs> steps:    605    -168.2885790        0.3718943240        6.46%  4.04             0.98862E-03        35.752    
 nebbfgs> steps:    606    -168.3010558        0.4010785721        6.54%  4.06             0.17022E-02        35.752    
 nebbfgs> steps:    607    -168.4377198         1.337603687       11.78%  4.54             0.28966E-01        35.752    
 nebbfgs> steps:    608    -168.3587994        0.8065683171        7.61%  4.19             0.20617E-01        35.752    
 nebbfgs> steps:    609    -168.2237984         1.107630456        6.68%  4.01             0.14926E-01        35.752    
 nebbfgs> Increasing DNEB force constant to      36.82488625    
 nebbfgs> steps:    610    -168.2065206        0.8105784968        7.75%  3.94             0.50904E-02        36.825    
 nebbfgs> steps:    611    -168.1631223         1.184343294        7.49%  3.95             0.79504E-02        36.825    
 nebbfgs> steps:    612    -168.1932573        0.5893384556        8.27%  3.90             0.53217E-02        36.825    
 nebbfgs> steps:    613    -168.1762893         1.250502278        6.58%  3.98             0.82414E-02        36.825    
 nebbfgs> steps:    614    -168.2130643        0.5285798067        7.33%  3.93             0.50464E-02        36.825    
 nebbfgs> Increasing DNEB force constant to      37.92963284    
 nebbfgs> steps:    615    -168.2190965        0.7660193700        6.69%  3.96             0.42072E-02        37.930    
 nebbfgs> steps:    616    -168.2321818        0.4213527616        6.60%  3.96             0.16566E-02        37.930    
 nebbfgs> steps:    617    -168.2386774        0.9729752264        6.05%  4.02             0.57630E-02        37.930    
 nebbfgs> steps:    618    -168.2461065        0.4535117253        6.12%  3.99             0.30324E-02        37.930    
 nebbfgs> steps:    619    -168.2476874        0.5420995633        6.05%  4.00             0.21507E-02        37.930    
 nebbfgs> Increasing DNEB force constant to      39.06752182    
 nebbfgs> steps:    620    -168.2549855        0.3590316070        6.11%  4.01             0.11582E-02        39.068    
 nebbfgs> steps:    621    -168.2738922         1.138952698        7.53%  4.13             0.91270E-02        39.068    
 nebbfgs> steps:    622    -168.2679401        0.4870554051        6.27%  4.05             0.66203E-02        39.068    
 nebbfgs> steps:    623    -168.2686652        0.5964544354        6.43%  4.05             0.18225E-02        39.068    
 nebbfgs> steps:    624    -168.2722314        0.3772254606        6.40%  4.05             0.68325E-03        39.068    
 nebbfgs> Increasing DNEB force constant to      40.23954748    
 nebbfgs> steps:    625    -168.2824041        0.7518152587        6.76%  4.09             0.26105E-02        40.240    
 writeprofile> NEB profile was saved to file "neb.EofS.625"
 nebbfgs> steps:    626    -168.2840291        0.4902543509        6.66%  4.08             0.13166E-02        40.240    
 nebbfgs> steps:    627    -168.2908753        0.4791269217        6.76%  4.09             0.21549E-02        40.240    
 nebbfgs> steps:    628    -168.3012198        0.4398995190        7.02%  4.10             0.17497E-02        40.240    
 nebbfgs> steps:    629    -168.3827723        0.7331673127        9.33%  4.29             0.14540E-01        40.240    
 nebbfgs> Increasing DNEB force constant to      41.44673390    
 nebbfgs> steps:    630    -168.4017727        0.7479891148        9.79%  4.31             0.27238E-02        41.447    
 nebbfgs> steps:    631    -168.4016793        0.5009830582        9.25%  4.29             0.20977E-02        41.447    
 nebbfgs> steps:    632    -168.4408387        0.7723535750       10.46%  4.36             0.57026E-02        41.447    
 nebbfgs> steps:    633    -168.4563553        0.5932519058       10.35%  4.37             0.21845E-02        41.447    
 nebbfgs> steps:    634    -168.4916938        0.7602985858       11.10%  4.42             0.47820E-02        41.447    
 nebbfgs> Increasing DNEB force constant to      42.69013592    
 nebbfgs> steps:    635    -168.4985189        0.5576921203       10.72%  4.41             0.17812E-02        42.690    
 nebbfgs> steps:    636    -168.5406063        0.7279285582       11.12%  4.46             0.54660E-02        42.690    
 nebbfgs> steps:    637    -168.5449629        0.7510553522       10.79%  4.45             0.17589E-02        42.690    
 nebbfgs> steps:    638    -168.5311452        0.6139575450       10.06%  4.42             0.33240E-02        42.690    
 nebbfgs> steps:    639    -168.5445287        0.3648066840       10.15%  4.43             0.13984E-02        42.690    
 nebbfgs> Increasing DNEB force constant to      43.97084000    
 nebbfgs> steps:    640    -168.6115884         1.332555075       10.96%  4.53             0.85805E-02        43.971    
 nebbfgs> steps:    641    -168.5721892        0.5794581205        9.94%  4.45             0.63968E-02        43.971    
 nebbfgs> steps:    642    -168.5693550        0.8702586558        9.73%  4.45             0.15959E-02        43.971    
 nebbfgs> steps:    643    -168.5707537        0.4747015304        9.65%  4.45             0.56698E-03        43.971    
 nebbfgs> steps:    644    -168.5869388        0.9859056097        9.81%  4.47             0.24665E-02        43.971    
 nebbfgs> Increasing DNEB force constant to      45.28996520    
 nebbfgs> steps:    645    -168.5808477        0.3880579793        9.56%  4.45             0.15240E-02        45.290    
 nebbfgs> steps:    646    -168.5844101        0.4043749571        9.48%  4.46             0.70202E-03        45.290    
 nebbfgs> steps:    647    -168.5913318        0.3765628254        9.43%  4.46             0.75884E-03        45.290    
 nebbfgs> steps:    648    -168.7911713         1.781697713        8.68%  4.76             0.27923E-01        45.290    
 nebbfgs> steps:    649    -168.6587029        0.6221015733        8.39%  4.52             0.20186E-01        45.290    
 nebbfgs> Increasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    650    -168.6392364         1.400988828        8.28%  4.51             0.32903E-02        46.649    
 writeprofile> NEB profile was saved to file "neb.EofS.650"
 nebbfgs> steps:    651    -168.6054306         1.330096535        8.21%  4.46             0.36002E-02        46.649    
 nebbfgs> steps:    652    -168.4809865         1.315855750        8.33%  4.31             0.11848E-01        46.649    
 nebbfgs> steps:    653    -168.4293626         1.005386243        8.04%  4.23             0.52850E-02        46.649    
 nebbfgs> steps:    654    -168.3940502         1.088554962        7.04%  4.15             0.65285E-02        46.649    
 nebbfgs> Increasing DNEB force constant to      48.04812408    
 nebbfgs> steps:    655    -168.3958322        0.7707300014        6.69%  4.13             0.23898E-02        48.048    
 nebbfgs> steps:    656    -168.4356076         1.301714591        5.88%  4.18             0.84787E-02        48.048    
 nebbfgs> steps:    657    -168.4188078        0.6927625207        6.07%  4.12             0.45782E-02        48.048    
 nebbfgs> steps:    658    -168.3939898         1.003499284        6.22%  4.12             0.37384E-02        48.048    
 nebbfgs> steps:    659    -168.4138414        0.4454013532        6.02%  4.12             0.23124E-02        48.048    
 nebbfgs> Increasing DNEB force constant to      49.48956780    
 nebbfgs> steps:    660    -168.4325757        0.6280851922        5.87%  4.14             0.20630E-02        49.490    
 nebbfgs> steps:    661    -168.4327090        0.4363588561        5.88%  4.14             0.78293E-03        49.490    
 nebbfgs> steps:    662    -168.4428282        0.7629334409        6.16%  4.19             0.35007E-02        49.490    
 nebbfgs> steps:    663    -168.4532326        0.4838306891        5.95%  4.19             0.13645E-02        49.490    
 nebbfgs> steps:    664    -168.4883992        0.5993278967        5.92%  4.25             0.49079E-02        49.490    
 nebbfgs> Increasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    665    -168.5092234        0.7119704794        6.30%  4.29             0.36284E-02        50.974    
 nebbfgs> steps:    666    -168.5386572         1.102689805        6.96%  4.37             0.64233E-02        50.974    
 nebbfgs> steps:    667    -168.5246670        0.6122741221        6.68%  4.33             0.36427E-02        50.974    
 nebbfgs> steps:    668    -168.5248790        0.5075168097        6.60%  4.32             0.10895E-02        50.974    
 nebbfgs> steps:    669    -168.5303237        0.4068776936        6.66%  4.33             0.86586E-03        50.974    
 nebbfgs> Increasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    670    -168.5953852         1.967765902        9.09%  4.64             0.22552E-01        52.503    
 nebbfgs> steps:    671    -168.5586881        0.8086858284        6.63%  4.38             0.18235E-01        52.503    
 nebbfgs> steps:    672    -168.5257643         1.531912912        6.48%  4.34             0.54398E-02        52.503    
 nebbfgs> steps:    673    -168.4503454         1.579699228        6.32%  4.25             0.81029E-02        52.503    
 nebbfgs> steps:    674    -168.1042105         1.708199806        8.47%  3.94             0.28777E-01        52.503    
 nebbfgs> Increasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    675    -167.8824201         1.225562049       10.73%  3.70             0.22433E-01        54.079    
 writeprofile> NEB profile was saved to file "neb.EofS.675"
 nebbfgs> steps:    676    -167.9975102         1.011117000       10.65%  3.71             0.10298E-01        54.079    
 nebbfgs> steps:    677    -168.0846235        0.9484891681        9.37%  3.77             0.11352E-01        54.079    
 nebbfgs> steps:    678    -168.0903594        0.6433663987        9.12%  3.76             0.26551E-02        54.079    
 nebbfgs> steps:    679    -168.1494083        0.9774601480        7.39%  3.84             0.80380E-02        54.079    
 nebbfgs> Increasing DNEB force constant to      55.70094456    
 nebbfgs> steps:    680    -168.1383449        0.6887388381        7.35%  3.82             0.28605E-02        55.701    
 nebbfgs> steps:    681    -168.1554162        0.5784946223        6.62%  3.84             0.38193E-02        55.701    
 nebbfgs> steps:    682    -168.1990847        0.7309486279        4.65%  3.93             0.86868E-02        55.701    
 nebbfgs> steps:    683    -168.2138630        0.6046164062        4.03%  3.96             0.37563E-02        55.701    
 nebbfgs> steps:    684    -168.2470719        0.9609210447        3.32%  4.08             0.10530E-01        55.701    
 nebbfgs> Decreasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    685    -168.2260575        0.7152940151        3.59%  3.99             0.87483E-02        54.079    
 nebbfgs> steps:    686    -168.2221959        0.8771434372        3.68%  3.98             0.31530E-02        54.079    
 nebbfgs> steps:    687    -168.2257339        0.4472281108        3.69%  3.98             0.10763E-02        54.079    
 nebbfgs> steps:    688    -168.2316014         1.239698479        3.30%  4.05             0.66315E-02        54.079    
 nebbfgs> steps:    689    -168.2342166        0.4751461431        3.37%  4.00             0.51821E-02        54.079    
 nebbfgs> Decreasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    690    -168.2380699        0.5794324842        3.26%  4.00             0.13644E-02        52.503    
 nebbfgs> steps:    691    -168.2431037        0.4386645845        3.26%  4.01             0.90739E-03        52.503    
 nebbfgs> steps:    692    -168.2758711         1.352394049        3.73%  4.18             0.14005E-01        52.503    
 nebbfgs> steps:    693    -168.2701035        0.6683725185        3.58%  4.07             0.97170E-02        52.503    
 nebbfgs> steps:    694    -168.2667252        0.8685347836        3.80%  4.06             0.31463E-02        52.503    
 nebbfgs> Decreasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    695    -168.2735586        0.4781983101        3.79%  4.07             0.10293E-02        50.974    
 nebbfgs> steps:    696    -168.2742407         1.273219832        3.76%  4.13             0.58767E-02        50.974    
 nebbfgs> steps:    697    -168.2816842        0.4889926882        3.90%  4.08             0.47554E-02        50.974    
 nebbfgs> steps:    698    -168.2853960        0.6078070305        4.14%  4.08             0.18688E-02        50.974    
 nebbfgs> steps:    699    -168.2896461        0.4101750605        4.14%  4.09             0.72002E-03        50.974    
 nebbfgs> Decreasing DNEB force constant to      49.48956780    
 nebbfgs> steps:    700    -168.3040865        0.7545744119        4.25%  4.13             0.31833E-02        49.490    
 rwg> NEB coordinates were saved to xyz file "neb.700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.700"
 nebbfgs> steps:    701    -168.3113694        0.5254068846        4.49%  4.13             0.16104E-02        49.490    
 nebbfgs> steps:    702    -168.3329230        0.4597855502        5.09%  4.16             0.34571E-02        49.490    
 nebbfgs> steps:    703    -168.3811910        0.7442695027        7.10%  4.26             0.82508E-02        49.490    
 nebbfgs> steps:    704    -168.4101569        0.9589292963        8.63%  4.33             0.57624E-02        49.490    
 nebbfgs> Increasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    705    -168.4130115        0.7189482459        8.03%  4.31             0.26538E-02        50.974    
 nebbfgs> steps:    706    -168.4274716        0.7395474743        7.81%  4.31             0.29508E-02        50.974    
 nebbfgs> steps:    707    -168.4316073        0.5799191187        7.26%  4.30             0.24380E-02        50.974    
 nebbfgs> steps:    708    -168.4456454        0.4954340786        7.40%  4.32             0.15179E-02        50.974    
 nebbfgs> steps:    709    -168.4791719        0.7570084412        7.65%  4.36             0.40119E-02        50.974    
 nebbfgs> Increasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    710    -168.4891309        0.6320970790        7.80%  4.38             0.13340E-02        52.503    
 nebbfgs> steps:    711    -168.5135065        0.7304070307        8.01%  4.41             0.28666E-02        52.503    
 nebbfgs> steps:    712    -168.5259177        0.5336038519        7.98%  4.42             0.14164E-02        52.503    
 nebbfgs> steps:    713    -168.6319387         1.926352619        8.36%  4.60             0.15440E-01        52.503    
 nebbfgs> steps:    714    -168.5589434         1.410138574        7.41%  4.45             0.11677E-01        52.503    
 nebbfgs> Increasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    715    -168.3676079         1.625112788        5.95%  4.25             0.17991E-01        54.079    
 nebbfgs> steps:    716    -168.2716619         1.511374501        5.17%  4.15             0.86780E-02        54.079    
 nebbfgs> steps:    717    -168.0339904         1.326787739        3.74%  3.91             0.20471E-01        54.079    
 nebbfgs> steps:    718    -167.9619853        0.9913235442        4.52%  3.79             0.93435E-02        54.079    
 nebbfgs> steps:    719    -167.9967720        0.9040390231        5.40%  3.77             0.80127E-02        54.079    
 nebbfgs> Increasing DNEB force constant to      55.70094456    
 nebbfgs> steps:    720    -167.9836674        0.6651503098        5.74%  3.75             0.33776E-02        55.701    
 nebbfgs> steps:    721    -168.0098660        0.7246285754        4.98%  3.77             0.37157E-02        55.701    
 nebbfgs> steps:    722    -168.0274719        0.5039464261        4.90%  3.78             0.21789E-02        55.701    
 nebbfgs> steps:    723    -168.0962249         1.126022288        3.62%  3.88             0.89710E-02        55.701    
 nebbfgs> steps:    724    -168.0585803        0.4787087851        4.14%  3.81             0.58962E-02        55.701    
 nebbfgs> Decreasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    725    -168.0652620        0.5455545392        3.80%  3.82             0.14556E-02        54.079    
 writeprofile> NEB profile was saved to file "neb.EofS.725"
 nebbfgs> steps:    726    -168.0811018        0.4735183128        3.33%  3.85             0.16276E-02        54.079    
 nebbfgs> steps:    727    -168.2782169         1.815249667        9.15%  4.30             0.29312E-01        54.079    
 nebbfgs> steps:    728    -168.1400959        0.8109984190        2.79%  3.93             0.23160E-01        54.079    
 nebbfgs> steps:    729    -168.0429749         1.463737295        3.02%  3.88             0.74952E-02        54.079    
 nebbfgs> Decreasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    730    -168.0424624         1.152135081        3.62%  3.83             0.39021E-02        52.503    
 nebbfgs> steps:    731    -167.8279735         2.073476209        3.89%  3.82             0.11977E-01        52.503    
 nebbfgs> steps:    732    -167.9769751        0.8483063050        5.54%  3.73             0.91992E-02        52.503    
 nebbfgs> steps:    733    -167.9614879         1.223732198        4.63%  3.76             0.64190E-02        52.503    
 nebbfgs> steps:    734    -167.9837969        0.5784463530        5.24%  3.73             0.36395E-02        52.503    
 nebbfgs> Decreasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    735    -167.9929918        0.9575761515        4.55%  3.76             0.38378E-02        50.974    
 nebbfgs> steps:    736    -168.0011298        0.4602144283        4.66%  3.75             0.20822E-02        50.974    
 nebbfgs> steps:    737    -168.0136200        0.6265407405        4.16%  3.77             0.21534E-02        50.974    
 nebbfgs> steps:    738    -168.0236634        0.4513506225        4.00%  3.78             0.11335E-02        50.974    
 nebbfgs> steps:    739    -167.9956300         2.142603294        6.88%  4.10             0.23774E-01        50.974    
 nebbfgs> Decreasing DNEB force constant to      49.48956780    
 nebbfgs> steps:    740    -168.0607006        0.7245005651        3.16%  3.84             0.18700E-01        49.490    
 nebbfgs> steps:    741    -168.0303815        0.8325016677        3.70%  3.81             0.42512E-02        49.490    
 nebbfgs> steps:    742    -168.0494063        0.4635496481        3.42%  3.82             0.19467E-02        49.490    
 nebbfgs> steps:    743    -168.0642529         1.230813776        2.84%  3.91             0.74144E-02        49.490    
 nebbfgs> steps:    744    -168.0682872        0.5515535999        3.14%  3.84             0.53515E-02        49.490    
 nebbfgs> Decreasing DNEB force constant to      48.04812408    
 nebbfgs> steps:    745    -168.0673258        0.6952498012        3.20%  3.85             0.24852E-02        48.048    
 nebbfgs> steps:    746    -168.0780119        0.4239185788        3.08%  3.86             0.11678E-02        48.048    
 nebbfgs> steps:    747    -168.0994925        0.8932149107        3.20%  3.91             0.41783E-02        48.048    
 nebbfgs> steps:    748    -168.1000494        0.5087506320        3.25%  3.89             0.22738E-02        48.048    
 nebbfgs> steps:    749    -168.1075799        0.5278964757        3.53%  3.90             0.24831E-02        48.048    
 nebbfgs> Decreasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    750    -168.1236591        0.4642292155        3.85%  3.92             0.21104E-02        46.649    
 writeprofile> NEB profile was saved to file "neb.EofS.750"
 nebbfgs> steps:    751    -168.2300552         1.755037495       13.02%  4.32             0.28887E-01        46.649    
 nebbfgs> steps:    752    -168.1775507        0.7503346964        4.06%  4.00             0.23156E-01        46.649    
 nebbfgs> steps:    753    -168.1125945         1.313322284        3.94%  3.97             0.68443E-02        46.649    
 nebbfgs> steps:    754    -168.1513834        0.7755499987        3.68%  3.96             0.28290E-02        46.649    
 nebbfgs> Increasing DNEB force constant to      48.04812408    
 nebbfgs> steps:    755    -167.9835158         2.279574946        5.18%  4.09             0.13649E-01        48.048    
 nebbfgs> steps:    756    -168.1652716        0.7188393100        3.68%  3.97             0.11188E-01        48.048    
 nebbfgs> steps:    757    -168.1381524         1.271102783        3.92%  3.96             0.46393E-02        48.048    
 nebbfgs> steps:    758    -168.1586868        0.6513573257        3.71%  3.95             0.22996E-02        48.048    
 nebbfgs> steps:    759    -168.1376711         1.357400820        3.72%  3.98             0.53986E-02        48.048    
 nebbfgs> Decreasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    760    -168.1663495        0.5355241925        3.71%  3.96             0.38141E-02        46.649    
 nebbfgs> steps:    761    -168.1664429        0.7709101851        3.84%  3.96             0.22659E-02        46.649    
 nebbfgs> steps:    762    -168.1731830        0.4161118521        3.83%  3.96             0.12322E-02        46.649    
 nebbfgs> steps:    763    -168.1810679        0.5425333413        3.87%  3.97             0.12730E-02        46.649    
 nebbfgs> steps:    764    -168.1861119        0.4096355214        3.96%  3.98             0.62636E-03        46.649    
 nebbfgs> Decreasing DNEB force constant to      45.28996520    
 nebbfgs> steps:    765    -168.2161487        0.6187884250        4.45%  4.02             0.31317E-02        45.290    
 nebbfgs> steps:    766    -168.2391370        0.6651082584        4.87%  4.05             0.23086E-02        45.290    
 nebbfgs> steps:    767    -168.3765351         1.342303310        9.01%  4.30             0.16585E-01        45.290    
 nebbfgs> steps:    768    -168.3113370        0.8081406351        5.81%  4.14             0.98397E-02        45.290    
 nebbfgs> steps:    769    -168.2818423        0.6758570674        4.73%  4.09             0.43575E-02        45.290    
 nebbfgs> Increasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    770    -168.3005034        0.3580464908        5.05%  4.12             0.19643E-02        46.649    
 nebbfgs> steps:    771    -168.3741033         1.776194709        9.32%  4.35             0.16363E-01        46.649    
 nebbfgs> steps:    772    -168.3295930        0.6859759548        5.31%  4.15             0.13731E-01        46.649    
 nebbfgs> steps:    773    -168.3064785         1.178224106        4.75%  4.13             0.33367E-02        46.649    
 nebbfgs> steps:    774    -168.2993611        0.9235771350        4.38%  4.11             0.21953E-02        46.649    
 nebbfgs> Decreasing DNEB force constant to      45.28996520    
 nebbfgs> steps:    775    -168.2205513         1.638098363        4.68%  4.11             0.67312E-02        45.290    
 writeprofile> NEB profile was saved to file "neb.EofS.775"
 nebbfgs> steps:    776    -168.2679721        0.9644901972        4.00%  4.06             0.47174E-02        45.290    
 nebbfgs> steps:    777    -168.1692331         1.612429952        3.63%  4.06             0.79926E-02        45.290    
 nebbfgs> steps:    778    -168.2385274        0.9182329116        3.40%  4.02             0.44401E-02        45.290    
 nebbfgs> steps:    779    -168.1463367         1.587848086        3.28%  4.02             0.74285E-02        45.290    
 nebbfgs> Decreasing DNEB force constant to      43.97084000    
 nebbfgs> steps:    780    -168.2203116        0.8432330039        3.15%  4.00             0.42887E-02        43.971    
 nebbfgs> steps:    781    -168.1459061         1.532370125        3.04%  4.02             0.70985E-02        43.971    
 nebbfgs> steps:    782    -168.2172556        0.7265122608        3.01%  3.99             0.45644E-02        43.971    
 nebbfgs> steps:    783    -168.1795983         1.291166113        3.03%  4.00             0.52170E-02        43.971    
 nebbfgs> steps:    784    -168.2169156        0.6144443734        3.00%  3.98             0.31362E-02        43.971    
 nebbfgs> Decreasing DNEB force constant to      42.69013592    
 nebbfgs> steps:    785    -168.1993428         1.144968717        2.87%  4.00             0.40394E-02        42.690    
 nebbfgs> steps:    786    -168.2201526        0.4847400510        2.91%  3.99             0.26204E-02        42.690    
 nebbfgs> steps:    787    -168.2209164        0.7400561598        2.91%  4.00             0.19642E-02        42.690    
 nebbfgs> steps:    788    -168.2250501        0.3715888775        2.88%  3.99             0.11273E-02        42.690    
 nebbfgs> steps:    789    -168.2295878        0.4047523114        2.92%  4.00             0.71548E-03        42.690    
 nebbfgs> Decreasing DNEB force constant to      41.44673390    
 nebbfgs> steps:    790    -168.2363313        0.3952309878        3.00%  4.01             0.70221E-03        41.447    
 nebbfgs> steps:    791    -168.3485330         1.965977626       11.71%  4.66             0.34970E-01        41.447    
 nebbfgs> steps:    792    -168.2990331        0.5186137749        3.60%  4.11             0.29034E-01        41.447    
 nebbfgs> steps:    793    -168.2846393         1.104332313        3.73%  4.12             0.43793E-02        41.447    
 nebbfgs> steps:    794    -168.2843028        0.7470776793        3.37%  4.08             0.23883E-02        41.447    
 nebbfgs> Decreasing DNEB force constant to      40.23954748    
 nebbfgs> steps:    795    -168.2345549         1.392475540        3.62%  4.11             0.67570E-02        40.240    
 nebbfgs> steps:    796    -168.2737362        0.6204323302        3.10%  4.06             0.55368E-02        40.240    
 nebbfgs> steps:    797    -168.2605242         1.029621755        3.44%  4.07             0.43317E-02        40.240    
 nebbfgs> steps:    798    -168.2760380        0.5100801980        3.30%  4.06             0.23120E-02        40.240    
 nebbfgs> steps:    799    -168.2724484        0.8563415138        3.39%  4.07             0.32984E-02        40.240    
 nebbfgs> Decreasing DNEB force constant to      39.06752182    
 nebbfgs> steps:    800    -168.2830417        0.3998121532        3.45%  4.07             0.21988E-02        39.068    
 rwg> NEB coordinates were saved to xyz file "neb.800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.800"
 nebbfgs> steps:    801    -168.2898705        0.5123984852        3.61%  4.08             0.13340E-02        39.068    
 nebbfgs> steps:    802    -168.2947318        0.3703267089        3.68%  4.09             0.61139E-03        39.068    
 nebbfgs> steps:    803    -168.3209401        0.8776381379        4.40%  4.15             0.46636E-02        39.068    
 nebbfgs> steps:    804    -168.3173045        0.4563050583        4.14%  4.12             0.23119E-02        39.068    
 nebbfgs> Decreasing DNEB force constant to      37.92963284    
 nebbfgs> steps:    805    -168.3235939        0.4883629337        4.30%  4.13             0.18029E-02        37.930    
 nebbfgs> steps:    806    -168.3348584        0.3428561080        4.49%  4.15             0.12582E-02        37.930    
 nebbfgs> steps:    807    -168.3559490         1.999862553       11.52%  4.56             0.25491E-01        37.930    
 nebbfgs> steps:    808    -168.3778088        0.6870429303        4.94%  4.22             0.20906E-01        37.930    
 nebbfgs> steps:    809    -168.3394421         1.005221148        4.11%  4.17             0.55625E-02        37.930    
 nebbfgs> Decreasing DNEB force constant to      36.82488625    
 nebbfgs> steps:    810    -168.3335258        0.7371764219        3.66%  4.13             0.31408E-02        36.825    
 nebbfgs> steps:    811    -168.3195811         1.190212019        4.59%  4.19             0.84083E-02        36.825    
 nebbfgs> steps:    812    -168.3229929        0.7136183865        3.71%  4.11             0.57476E-02        36.825    
 nebbfgs> steps:    813    -168.3090579        0.9665753342        3.60%  4.11             0.40496E-02        36.825    
 nebbfgs> steps:    814    -168.3146740        0.4762862416        3.53%  4.09             0.27837E-02        36.825    
 nebbfgs> Decreasing DNEB force constant to      35.75231675    
 nebbfgs> steps:    815    -168.3190186        0.8223598759        3.83%  4.12             0.33439E-02        35.752    
 nebbfgs> steps:    816    -168.3227740        0.3864679020        3.67%  4.11             0.17967E-02        35.752    
 nebbfgs> steps:    817    -168.3285092        0.4719111034        3.72%  4.12             0.13569E-02        35.752    
 nebbfgs> steps:    818    -168.3330812        0.3194651157        3.80%  4.12             0.81601E-03        35.752    
 nebbfgs> steps:    819    -168.3527016        0.5519183466        4.20%  4.17             0.29033E-02        35.752    
 nebbfgs> Decreasing DNEB force constant to      34.71098714    
 nebbfgs> steps:    820    -168.3570868        0.4322019948        4.25%  4.17             0.62472E-03        34.711    
 nebbfgs> steps:    821    -168.3928243        0.8850973926        5.00%  4.26             0.59986E-02        34.711    
 nebbfgs> steps:    822    -168.3740416        0.4690625329        4.50%  4.20             0.37739E-02        34.711    
 nebbfgs> steps:    823    -168.3760691        0.5304347860        4.53%  4.20             0.12942E-02        34.711    
 nebbfgs> steps:    824    -168.3798543        0.3170133024        4.56%  4.21             0.73775E-03        34.711    
 nebbfgs> Decreasing DNEB force constant to      33.69998751    
 nebbfgs> steps:    825    -168.3951025        0.6462504841        4.85%  4.24             0.23730E-02        33.700    
 writeprofile> NEB profile was saved to file "neb.EofS.825"
 nebbfgs> steps:    826    -168.3917312        0.3417935715        4.74%  4.23             0.12150E-02        33.700    
 nebbfgs> steps:    827    -168.3983437        0.3117892411        4.84%  4.24             0.88629E-03        33.700    
 nebbfgs> steps:    828    -168.4211888        0.4983664620        5.22%  4.27             0.28442E-02        33.700    
 nebbfgs> steps:    829    -168.4506629        0.5193415345        5.77%  4.33             0.41239E-02        33.700    
 nebbfgs> Increasing DNEB force constant to      34.71098714    
 nebbfgs> steps:    830    -168.5082679         1.887914830       12.21%  4.85             0.34869E-01        34.711    
 nebbfgs> steps:    831    -168.4880153        0.5164190558        6.23%  4.38             0.29354E-01        34.711    
 nebbfgs> steps:    832    -168.4495550         1.275085041        5.93%  4.38             0.53263E-02        34.711    
 nebbfgs> steps:    833    -168.4289887         1.105192574        5.13%  4.31             0.43611E-02        34.711    
 nebbfgs> steps:    834    -168.1188569         1.945151853        3.72%  4.14             0.16069E-01        34.711    
 nebbfgs> Decreasing DNEB force constant to      33.69998751    
 nebbfgs> steps:    835    -168.2546290         1.010803506        2.83%  4.05             0.97680E-02        33.700    
 nebbfgs> steps:    836    -168.1710150         1.093234111        2.94%  3.98             0.12178E-01        33.700    
 nebbfgs> steps:    837    -168.1730465        0.5061551365        3.42%  3.92             0.50549E-02        33.700    
 nebbfgs> steps:    838    -168.2084051        0.9223061133        2.81%  3.98             0.67081E-02        33.700    
 nebbfgs> steps:    839    -168.2127044        0.4278639898        2.87%  3.96             0.30088E-02        33.700    
 nebbfgs> Decreasing DNEB force constant to      32.71843448    
 nebbfgs> steps:    840    -168.2342615        0.7143216586        2.49%  3.99             0.33692E-02        32.718    
 nebbfgs> steps:    841    -168.2432762        0.3915483319        2.51%  3.99             0.15151E-02        32.718    
 nebbfgs> steps:    842    -168.2739986        0.6816629099        2.54%  4.04             0.44664E-02        32.718    
 nebbfgs> steps:    843    -168.2741578        0.3995905007        2.47%  4.03             0.13259E-02        32.718    
 nebbfgs> steps:    844    -168.2897739        0.5088364460        2.69%  4.06             0.22744E-02        32.718    
 nebbfgs> Decreasing DNEB force constant to      31.76547037    
 nebbfgs> steps:    845    -168.3039396        0.4138646910        2.93%  4.08             0.15500E-02        31.765    
 nebbfgs> steps:    846    -168.3995827         1.616795113       10.07%  4.54             0.31852E-01        31.765    
 nebbfgs> steps:    847    -168.3507711        0.6787001097        3.58%  4.15             0.26586E-01        31.765    
 nebbfgs> steps:    848    -168.2213599         1.250246604        2.72%  4.06             0.90726E-02        31.765    
 nebbfgs> steps:    849    -168.2560526        0.8117839087        2.25%  4.03             0.39396E-02        31.765    
 nebbfgs> Decreasing DNEB force constant to      30.84026249    
 nebbfgs> steps:    850    -168.2071464         1.394171810        2.59%  4.10             0.99903E-02        30.840    
 writeprofile> NEB profile was saved to file "neb.EofS.850"
 nebbfgs> steps:    851    -168.2299893        0.6040382494        3.13%  3.98             0.93471E-02        30.840    
 nebbfgs> steps:    852    -168.2181792         1.060325265        2.32%  4.02             0.61599E-02        30.840    
 nebbfgs> steps:    853    -168.2455970        0.4430659679        2.73%  3.99             0.34741E-02        30.840    
 nebbfgs> steps:    854    -168.2613439        0.9015576985        2.49%  4.04             0.48398E-02        30.840    
 nebbfgs> Decreasing DNEB force constant to      29.94200242    
 nebbfgs> steps:    855    -168.2652196        0.3909013581        2.52%  4.02             0.28753E-02        29.942    
 nebbfgs> steps:    856    -168.2747688        0.4653920619        2.42%  4.04             0.17037E-02        29.942    
 nebbfgs> steps:    857    -168.2893004        0.3644939597        2.56%  4.05             0.14183E-02        29.942    
 nebbfgs> steps:    858    -168.3228414         1.890956796        9.88%  4.58             0.32663E-01        29.942    
 nebbfgs> steps:    859    -168.3429401        0.6438506558        3.55%  4.14             0.26354E-01        29.942    
 nebbfgs> Decreasing DNEB force constant to      29.06990526    
 nebbfgs> steps:    860    -168.2927660        0.7572761030        3.95%  4.08             0.55793E-02        29.070    
 nebbfgs> steps:    861    -168.3125513        0.3834270108        3.52%  4.09             0.25200E-02        29.070    
 nebbfgs> steps:    862    -168.3358585         1.167330042        3.71%  4.23             0.99669E-02        29.070    
 nebbfgs> steps:    863    -168.3382780        0.4601702053        3.49%  4.13             0.71464E-02        29.070    
 nebbfgs> steps:    864    -168.3355380        0.7205881343        3.91%  4.14             0.28642E-02        29.070    
 nebbfgs> Decreasing DNEB force constant to      28.22320899    
 nebbfgs> steps:    865    -168.3455777        0.3242771956        3.70%  4.14             0.16348E-02        28.223    
 nebbfgs> steps:    866    -168.3619918        0.6401313263        3.69%  4.18             0.29910E-02        28.223    
 nebbfgs> steps:    867    -168.3604449        0.3530845939        3.77%  4.16             0.16136E-02        28.223    
 nebbfgs> steps:    868    -168.3673293        0.3377582028        3.89%  4.18             0.12047E-02        28.223    
 nebbfgs> steps:    869    -168.3861704        0.4089096853        4.11%  4.21             0.24122E-02        28.223    
 nebbfgs> Decreasing DNEB force constant to      27.40117378    
 nebbfgs> steps:    870    -168.4500223        0.6718672796        4.97%  4.37             0.99115E-02        27.401    
 nebbfgs> steps:    871    -168.4554377        0.7180984196        5.06%  4.37             0.22049E-02        27.401    
 nebbfgs> steps:    872    -168.3898290        0.8132269130        4.41%  4.23             0.85120E-02        27.401    
 nebbfgs> steps:    873    -168.2568866        0.7428433121        3.25%  4.02             0.13932E-01        27.401    
 nebbfgs> steps:    874    -168.2150314        0.8966679543        3.19%  3.98             0.56475E-02        27.401    
 nebbfgs> Decreasing DNEB force constant to      26.60308134    
 nebbfgs> steps:    875    -168.2299930        0.4402778629        3.10%  3.97             0.36095E-02        26.603    
 writeprofile> NEB profile was saved to file "neb.EofS.875"
 nebbfgs> steps:    876    -168.1816714         1.926189716        4.62%  4.26             0.19809E-01        26.603    
 nebbfgs> steps:    877    -168.2801672        0.5267083213        2.90%  4.03             0.15183E-01        26.603    
 nebbfgs> steps:    878    -168.2838015        0.6006962955        3.00%  4.04             0.25715E-02        26.603    
 nebbfgs> steps:    879    -168.3060957        0.3719687800        3.13%  4.07             0.19543E-02        26.603    
 nebbfgs> Decreasing DNEB force constant to      25.82823431    
 nebbfgs> steps:    880    -168.3586503         1.259843056        4.57%  4.29             0.14464E-01        25.828    
 nebbfgs> steps:    881    -168.3392906        0.4788901319        3.40%  4.12             0.10833E-01        25.828    
 nebbfgs> steps:    882    -168.3405071        0.5339019173        3.33%  4.13             0.21881E-02        25.828    
 nebbfgs> steps:    883    -168.3484816        0.3473314300        3.39%  4.13             0.11004E-02        25.828    
 nebbfgs> steps:    884    -168.3742438        0.7053693460        3.93%  4.20             0.45470E-02        25.828    
 nebbfgs> Decreasing DNEB force constant to      25.07595564    
 nebbfgs> steps:    885    -168.3707039        0.4202131120        3.72%  4.18             0.22708E-02        25.076    
 nebbfgs> steps:    886    -168.3765454        0.3237519739        3.76%  4.18             0.13021E-02        25.076    
 nebbfgs> steps:    887    -168.3953128        0.3746961147        4.00%  4.22             0.23749E-02        25.076    
 nebbfgs> steps:    888    -168.4572667        0.5688993679        4.91%  4.37             0.89571E-02        25.076    
 nebbfgs> steps:    889    -168.4650547        0.6692724623        4.88%  4.38             0.23248E-02        25.076    
 nebbfgs> Decreasing DNEB force constant to      24.34558800    
 nebbfgs> steps:    890    -168.4182488        0.6918301851        4.20%  4.27             0.66548E-02        24.346    
 nebbfgs> steps:    891    -168.3189912        0.4673210819        2.72%  4.08             0.11260E-01        24.346    
 nebbfgs> steps:    892    -168.3695007        0.5241488759        3.27%  4.17             0.54995E-02        24.346    
 nebbfgs> steps:    893    -168.3990508        0.2987112018        3.66%  4.22             0.30292E-02        24.346    
 nebbfgs> steps:    894    -168.2285471         2.521574149        9.41%  4.76             0.29430E-01        24.346    
 nebbfgs> Decreasing DNEB force constant to      23.63649320    
 nebbfgs> steps:    895    -168.4274286        0.6043537930        4.03%  4.28             0.25870E-01        23.636    
 nebbfgs> steps:    896    -168.3748299        0.7606445420        3.86%  4.19             0.59234E-02        23.636    
 nebbfgs> steps:    897    -168.3815485        0.5150431267        3.64%  4.18             0.19909E-02        23.636    
 nebbfgs> steps:    898    -168.4007098        0.9232927402        3.83%  4.27             0.65122E-02        23.636    
 nebbfgs> steps:    899    -168.3909973        0.3931503876        3.55%  4.19             0.52410E-02        23.636    
 nebbfgs> Decreasing DNEB force constant to      22.94805165    
 nebbfgs> steps:    900    -168.3977959        0.5529632424        3.74%  4.21             0.20091E-02        22.948    
 rwg> NEB coordinates were saved to xyz file "neb.900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.900"
 nebbfgs> steps:    901    -168.4042934        0.2841970289        3.71%  4.21             0.11271E-02        22.948    
 nebbfgs> steps:    902    -168.4208231        0.5664231011        3.85%  4.26             0.26485E-02        22.948    
 nebbfgs> steps:    903    -168.4170054        0.3044570268        3.84%  4.24             0.13489E-02        22.948    
 nebbfgs> steps:    904    -168.4226273        0.2642087533        3.94%  4.25             0.80174E-03        22.948    
 nebbfgs> Decreasing DNEB force constant to      22.27966180    
 nebbfgs> steps:    905    -168.4464674        0.4481775050        4.31%  4.31             0.32167E-02        22.280    
 nebbfgs> steps:    906    -168.4566704        0.3611149572        4.43%  4.33             0.14874E-02        22.280    
 nebbfgs> steps:    907    -168.5004334         1.370589760        7.29%  4.80             0.28367E-01        22.280    
 nebbfgs> steps:    908    -168.4778187        0.7062344537        4.73%  4.38             0.23274E-01        22.280    
 nebbfgs> steps:    909    -168.3466410         1.021940269        3.87%  4.20             0.13431E-01        22.280    
 nebbfgs> Decreasing DNEB force constant to      21.63073961    
 nebbfgs> steps:    910    -168.3526670        0.7414087641        3.52%  4.15             0.36643E-02        21.631    
 nebbfgs> steps:    911    -168.3649556        0.8395147642        3.19%  4.18             0.57876E-02        21.631    
 nebbfgs> steps:    912    -168.3495664        0.3771946808        2.83%  4.12             0.51510E-02        21.631    
 nebbfgs> steps:    913    -168.3818343        0.5079937224        3.30%  4.17             0.39497E-02        21.631    
 nebbfgs> steps:    914    -168.4058273        0.2952749521        3.44%  4.21             0.26534E-02        21.631    
 nebbfgs> Increasing DNEB force constant to      22.27966180    
 nebbfgs> steps:    915    -168.2106454         2.678353717        6.77%  4.88             0.38238E-01        22.280    
 nebbfgs> steps:    916    -168.4410016        0.6004956006        3.81%  4.29             0.33176E-01        22.280    
 nebbfgs> steps:    917    -168.3512692        0.8388656714        3.39%  4.16             0.96732E-02        22.280    
 nebbfgs> steps:    918    -168.3638734        0.5734065885        3.23%  4.15             0.20216E-02        22.280    
 nebbfgs> steps:    919    -168.3828941         1.093915843        3.55%  4.28             0.10005E-01        22.280    
 nebbfgs> Decreasing DNEB force constant to      21.63073961    
 nebbfgs> steps:    920    -168.3763297        0.4111492199        3.08%  4.16             0.83801E-02        21.631    
 nebbfgs> steps:    921    -168.3847893        0.6355214157        3.25%  4.19             0.28006E-02        21.631    
 nebbfgs> steps:    922    -168.3930271        0.3050377156        3.17%  4.19             0.14769E-02        21.631    
 nebbfgs> steps:    923    -168.4114989        0.6643644147        3.33%  4.24             0.37891E-02        21.631    
 nebbfgs> steps:    924    -168.4066593        0.3106588546        3.24%  4.21             0.23074E-02        21.631    
 nebbfgs> Decreasing DNEB force constant to      21.00071807    
 nebbfgs> steps:    925    -168.4126575        0.3014707443        3.27%  4.22             0.93027E-03        21.001    
 writeprofile> NEB profile was saved to file "neb.EofS.925"
 nebbfgs> steps:    926    -168.4288176        0.3392944463        3.36%  4.26             0.20266E-02        21.001    
 nebbfgs> steps:    927    -168.4850288        0.6374224274        3.73%  4.41             0.89141E-02        21.001    
 nebbfgs> steps:    928    -168.4584117        0.3507878206        3.57%  4.32             0.51678E-02        21.001    
 nebbfgs> steps:    929    -168.4649565        0.3484751366        3.71%  4.33             0.12488E-02        21.001    
 nebbfgs> Decreasing DNEB force constant to      20.38904667    
 nebbfgs> steps:    930    -168.4726223        0.2573122491        3.80%  4.35             0.10254E-02        20.389    
 nebbfgs> steps:    931    -168.4582554         1.022248288        4.19%  4.43             0.59608E-02        20.389    
 nebbfgs> steps:    932    -168.4870837        0.6318235314        4.31%  4.40             0.46912E-02        20.389    
 nebbfgs> steps:    933    -168.4076077        0.8712625465        3.39%  4.27             0.87947E-02        20.389    
 nebbfgs> steps:    934    -168.4400271        0.6262986783        3.38%  4.29             0.22813E-02        20.389    
 nebbfgs> Decreasing DNEB force constant to      19.79519094    
 nebbfgs> steps:    935    -168.4549578         1.046355465        3.87%  4.42             0.88722E-02        19.795    
 nebbfgs> steps:    936    -168.4457573        0.3857701246        3.33%  4.28             0.85462E-02        19.795    
 nebbfgs> steps:    937    -168.4529360        0.5022103401        3.52%  4.30             0.20346E-02        19.795    
 nebbfgs> steps:    938    -168.4562371        0.2616835212        3.51%  4.30             0.93429E-03        19.795    
 nebbfgs> steps:    939    -168.4656409        0.5274485584        3.66%  4.33             0.21483E-02        19.795    
 nebbfgs> Decreasing DNEB force constant to      19.21863198    
 nebbfgs> steps:    940    -168.4644105        0.2740021191        3.65%  4.32             0.12131E-02        19.219    
 nebbfgs> steps:    941    -168.4684322        0.2933270322        3.80%  4.33             0.94938E-03        19.219    
 nebbfgs> steps:    942    -168.4755900        0.2673906556        3.94%  4.35             0.10368E-02        19.219    
 nebbfgs> steps:    943    -168.4780748         1.438996784       11.92%  4.98             0.34060E-01        19.219    
 nebbfgs> steps:    944    -168.5137567        0.4740721925        4.62%  4.44             0.28447E-01        19.219    
 nebbfgs> Decreasing DNEB force constant to      18.65886600    
 nebbfgs> steps:    945    -168.3818875         1.121035249        3.61%  4.31             0.11126E-01        18.659    
 nebbfgs> steps:    946    -168.4190432        0.6825049375        3.08%  4.26             0.39154E-02        18.659    
 nebbfgs> steps:    947    -168.4002792        0.9074426109        2.96%  4.27             0.71570E-02        18.659    
 nebbfgs> steps:    948    -168.3815293        0.4462389252        3.16%  4.16             0.78654E-02        18.659    
 nebbfgs> steps:    949    -168.4066669        0.7014657180        2.90%  4.23             0.56040E-02        18.659    
 nebbfgs> Decreasing DNEB force constant to      18.11540388    
 nebbfgs> steps:    950    -168.4182648        0.3150613302        2.76%  4.22             0.21437E-02        18.115    
 writeprofile> NEB profile was saved to file "neb.EofS.950"
 nebbfgs> steps:    951    -168.4397978        0.6019262346        3.14%  4.28             0.43723E-02        18.115    
 nebbfgs> steps:    952    -168.4377148        0.2912630405        3.03%  4.25             0.21414E-02        18.115    
 nebbfgs> steps:    953    -168.4465843        0.3627732279        3.28%  4.27             0.17718E-02        18.115    
 nebbfgs> steps:    954    -168.4598044        0.3020376319        3.53%  4.30             0.18147E-02        18.115    
 nebbfgs> Increasing DNEB force constant to      18.65886600    
 nebbfgs> steps:    955    -168.4643547         1.314744324       12.36%  4.90             0.33933E-01        18.659    
 nebbfgs> steps:    956    -168.4936767        0.5413780721        4.16%  4.40             0.28510E-01        18.659    
 nebbfgs> steps:    957    -168.3090974         1.569437973        4.23%  4.29             0.11404E-01        18.659    
 nebbfgs> steps:    958    -168.4590655        0.5545398586        3.64%  4.30             0.59125E-02        18.659    
 nebbfgs> steps:    959    -168.4671965        0.6901539073        3.53%  4.34             0.47906E-02        18.659    
 nebbfgs> Decreasing DNEB force constant to      18.11540388    
 nebbfgs> steps:    960    -168.4450518        0.3291563663        3.02%  4.25             0.53123E-02        18.115    
 nebbfgs> steps:    961    -168.4557813        0.4199481751        3.21%  4.28             0.20398E-02        18.115    
 nebbfgs> steps:    962    -168.4659611        0.2611025566        3.32%  4.30             0.13512E-02        18.115    
 nebbfgs> steps:    963    -168.4611926         1.233185051        6.01%  4.56             0.16046E-01        18.115    
 nebbfgs> steps:    964    -168.4842716        0.4323868029        3.60%  4.35             0.13082E-01        18.115    
 nebbfgs> Decreasing DNEB force constant to      17.58777076    
 nebbfgs> steps:    965    -168.4545564        0.6665052651        3.09%  4.31             0.38112E-02        17.588    
 nebbfgs> steps:    966    -168.4710398        0.3303881560        3.23%  4.31             0.19068E-02        17.588    
 nebbfgs> steps:    967    -168.4316425         1.257771146        4.70%  4.43             0.89050E-02        17.588    
 nebbfgs> steps:    968    -168.4825578        0.3873837896        3.47%  4.34             0.68437E-02        17.588    
 nebbfgs> steps:    969    -168.4744623        0.5340620332        3.42%  4.33             0.20542E-02        17.588    
 nebbfgs> Decreasing DNEB force constant to      17.07550559    
 nebbfgs> steps:    970    -168.4806653        0.2428071093        3.43%  4.33             0.10942E-02        17.076    
 nebbfgs> steps:    971    -168.4859944        0.5769767948        3.71%  4.36             0.24637E-02        17.076    
 nebbfgs> steps:    972    -168.4857303        0.2497964511        3.56%  4.34             0.16543E-02        17.076    
 nebbfgs> steps:    973    -168.4871335        0.2227002784        3.62%  4.35             0.49496E-03        17.076    
 nebbfgs> steps:    974    -168.4919815        0.2319458324        3.77%  4.36             0.74515E-03        17.076    
 nebbfgs> Increasing DNEB force constant to      17.58777076    
 nebbfgs> steps:    975    -168.5604671        0.6787307678        7.36%  4.65             0.16346E-01        17.588    
 writeprofile> NEB profile was saved to file "neb.EofS.975"
 nebbfgs> steps:    976    -168.5233625        0.4594855243        4.48%  4.44             0.11550E-01        17.588    
 nebbfgs> steps:    977    -168.4529639        0.8450511094        3.05%  4.33             0.77872E-02        17.588    
 nebbfgs> steps:    978    -168.4496965        0.6483544681        2.66%  4.28             0.31923E-02        17.588    
 nebbfgs> steps:    979    -168.4049442         1.047305876        2.80%  4.28             0.65003E-02        17.588    
 nebbfgs> Decreasing DNEB force constant to      17.07550559    
 nebbfgs> steps:    980    -168.4249451        0.3970936532        3.06%  4.21             0.60345E-02        17.076    
 nebbfgs> steps:    981    -168.4403773        0.7050547763        2.60%  4.28             0.52569E-02        17.076    
 nebbfgs> steps:    982    -168.4460401        0.3033093954        2.71%  4.24             0.27409E-02        17.076    
 nebbfgs> steps:    983    -168.4596671        0.5206944250        2.73%  4.29             0.31876E-02        17.076    
 nebbfgs> steps:    984    -168.4643044        0.2709979787        2.71%  4.28             0.11806E-02        17.076    
 nebbfgs> Decreasing DNEB force constant to      16.57816077    
 nebbfgs> steps:    985    -168.4748339        0.5710675441        3.28%  4.33             0.32985E-02        16.578    
 nebbfgs> steps:    986    -168.4753996        0.2709711441        3.08%  4.31             0.16669E-02        16.578    
 nebbfgs> steps:    987    -168.4805589        0.3007605278        3.35%  4.32             0.13280E-02        16.578    
 nebbfgs> steps:    988    -168.4893297        0.2711091596        3.77%  4.34             0.14935E-02        16.578    
 nebbfgs> steps:    989    -168.5059016         1.137689996       12.45%  4.82             0.28023E-01        16.578    
 nebbfgs> Decreasing DNEB force constant to      16.09530172    
 nebbfgs> steps:    990    -168.5180958        0.3849336854        4.71%  4.42             0.23457E-01        16.095    
 nebbfgs> steps:    991    -168.4501038        0.9762673264        4.05%  4.37             0.59882E-02        16.095    
 nebbfgs> steps:    992    -168.4958118        0.5071229282        3.75%  4.36             0.30539E-02        16.095    
 nebbfgs> steps:    993    -168.4882848        0.6615306134        3.59%  4.37             0.39722E-02        16.095    
 nebbfgs> steps:    994    -168.4731679        0.3115575239        2.77%  4.30             0.51985E-02        16.095    
 nebbfgs> Decreasing DNEB force constant to      15.62650652    
 nebbfgs> steps:    995    -168.4824733        0.3939741099        3.03%  4.33             0.21979E-02        15.627    
 nebbfgs> steps:    996    -168.4947160        0.2612681930        3.43%  4.35             0.19374E-02        15.627    
 nebbfgs> steps:    997    -168.4342039         1.443257921       12.23%  4.82             0.28170E-01        15.627    
 nebbfgs> steps:    998    -168.5112002        0.4843227249        4.29%  4.41             0.24240E-01        15.627    
 nebbfgs> steps:    999    -168.4261851         1.110890838        3.87%  4.36             0.69366E-02        15.627    
 nebbfgs> Decreasing DNEB force constant to      15.17136556    
 nebbfgs> steps:   1000    -168.4945033        0.4735977662        3.57%  4.35             0.38798E-02        15.171    
 rwg> NEB coordinates were saved to xyz file "neb.1000.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1000"
 nebbfgs> steps:   1001    -168.4916942        0.7497382143        4.17%  4.41             0.52226E-02        15.171    
 nebbfgs> steps:   1002    -168.4927248        0.3055743520        3.31%  4.34             0.46932E-02        15.171    
 nebbfgs> steps:   1003    -168.4950084        0.3799463516        3.37%  4.35             0.15492E-02        15.171    
 nebbfgs> steps:   1004    -168.4996015        0.2133350864        3.47%  4.36             0.91160E-03        15.171    
 nebbfgs> Decreasing DNEB force constant to      14.72948112    
 nebbfgs> steps:   1005    -168.5088177        0.6038501488        4.22%  4.42             0.41931E-02        14.729    
 nebbfgs> steps:   1006    -168.5066461        0.2713584590        3.70%  4.38             0.29467E-02        14.729    
 nebbfgs> steps:   1007    -168.5065106        0.2842611554        3.64%  4.38             0.10091E-02        14.729    
 nebbfgs> steps:   1008    -168.5096343        0.2042687231        3.75%  4.39             0.66111E-03        14.729    
 nebbfgs> steps:   1009    -168.5186051        0.3532483022        4.13%  4.42             0.19968E-02        14.729    
 nebbfgs> Decreasing DNEB force constant to      14.30046711    
 nebbfgs> steps:   1010    -168.5172504        0.2377961652        4.01%  4.41             0.76846E-03        14.300    
 nebbfgs> steps:   1011    -168.5199953        0.1802539598        4.07%  4.42             0.62426E-03        14.300    
 nebbfgs> steps:   1012    -168.5365017        0.4693192225        4.66%  4.49             0.43982E-02        14.300    
 nebbfgs> steps:   1013    -168.5294374        0.2420990952        4.29%  4.45             0.25045E-02        14.300    
 nebbfgs> steps:   1014    -168.5319858        0.2178829138        4.31%  4.45             0.69861E-03        14.300    
 nebbfgs> Decreasing DNEB force constant to      13.88394865    
 nebbfgs> steps:   1015    -168.5382050        0.2209639641        4.45%  4.47             0.13164E-02        13.884    
 nebbfgs> steps:   1016    -168.5766619        0.3614550560        5.60%  4.62             0.94928E-02        13.884    
 nebbfgs> steps:   1017    -168.5725541        0.4090383947        5.24%  4.59             0.24441E-02        13.884    
 nebbfgs> steps:   1018    -168.4844840        0.5857212714        3.20%  4.35             0.15884E-01        13.884    
 nebbfgs> steps:   1019    -168.4817830        0.4719112058        3.46%  4.31             0.32477E-02        13.884    
 nebbfgs> Decreasing DNEB force constant to      13.47956180    
 nebbfgs> steps:   1020    -168.5124898        0.3058917155        3.76%  4.37             0.44524E-02        13.480    
 nebbfgs> steps:   1021    -168.3485168         1.958671466       10.38%  5.12             0.41387E-01        13.480    
 nebbfgs> steps:   1022    -168.5279793        0.4519704961        4.07%  4.42             0.38346E-01        13.480    
 nebbfgs> steps:   1023    -168.5016577        0.6966325958        4.06%  4.40             0.46883E-02        13.480    
 nebbfgs> steps:   1024    -168.5185532        0.3220759607        3.83%  4.38             0.27221E-02        13.480    
 nebbfgs> Decreasing DNEB force constant to      13.08695320    
 nebbfgs> steps:   1025    -168.5136344        0.8078165279        4.40%  4.48             0.72962E-02        13.087    
 writeprofile> NEB profile was saved to file "neb.EofS.1025"
 nebbfgs> steps:   1026    -168.5280236        0.2930772845        3.91%  4.40             0.52931E-02        13.087    
 nebbfgs> steps:   1027    -168.5288036        0.4325724255        3.99%  4.42             0.20305E-02        13.087    
 nebbfgs> steps:   1028    -168.5326469        0.1992819311        3.95%  4.42             0.11091E-02        13.087    
 nebbfgs> steps:   1029    -168.5385058        0.4185110068        4.13%  4.45             0.21729E-02        13.087    
 nebbfgs> Decreasing DNEB force constant to      12.70577981    
 nebbfgs> steps:   1030    -168.5380791        0.2004435368        4.03%  4.43             0.11971E-02        12.706    
 nebbfgs> steps:   1031    -168.5406566        0.2020308243        4.05%  4.44             0.72308E-03        12.706    
 nebbfgs> steps:   1032    -168.5467370        0.2054865951        4.14%  4.46             0.12966E-02        12.706    
 nebbfgs> steps:   1033    -168.5885501        0.5834118897        5.19%  4.74             0.16000E-01        12.706    
 nebbfgs> steps:   1034    -168.5681463        0.4267121615        4.42%  4.55             0.10908E-01        12.706    
 nebbfgs> Decreasing DNEB force constant to      12.33570855    
 nebbfgs> steps:   1035    -168.5167414        0.4339297197        3.57%  4.38             0.11140E-01        12.336    
 nebbfgs> steps:   1036    -168.5247845        0.2433275254        3.54%  4.39             0.16848E-02        12.336    
 nebbfgs> steps:   1037    -168.5519628        0.4810141276        4.01%  4.50             0.72950E-02        12.336    
 nebbfgs> steps:   1038    -168.5399709        0.2387583658        3.69%  4.43             0.43231E-02        12.336    
 nebbfgs> steps:   1039    -168.5449609        0.2858672106        3.77%  4.45             0.14067E-02        12.336    
 nebbfgs> Decreasing DNEB force constant to      11.97641607    
 nebbfgs> steps:   1040    -168.5499291        0.1774386811        3.84%  4.47             0.10188E-02        11.976    
 nebbfgs> steps:   1041    -168.5061620         1.248306217        5.34%  4.80             0.19465E-01        11.976    
 nebbfgs> steps:   1042    -168.5610193        0.3534480051        4.03%  4.51             0.16648E-01        11.976    
 nebbfgs> steps:   1043    -168.5340967        0.4985278027        3.75%  4.44             0.49462E-02        11.976    
 nebbfgs> steps:   1044    -168.5377529        0.3732153464        3.72%  4.44             0.13156E-02        11.976    
 nebbfgs> Decreasing DNEB force constant to      11.62758842    
 nebbfgs> steps:   1045    -168.5469030        0.5100668770        3.90%  4.48             0.39083E-02        11.628    
 nebbfgs> steps:   1046    -168.5392907        0.2053278325        3.65%  4.43             0.35538E-02        11.628    
 nebbfgs> steps:   1047    -168.5460735        0.2678675181        3.79%  4.45             0.15561E-02        11.628    
 nebbfgs> steps:   1048    -168.5531998        0.1742612695        3.88%  4.48             0.14098E-02        11.628    
 nebbfgs> steps:   1049    -168.1523620         2.438263473        7.80%  5.39             0.46188E-01        11.628    
 nebbfgs> Decreasing DNEB force constant to      11.28892079    
 nebbfgs> steps:   1050    -168.5701866        0.4241744905        4.15%  4.55             0.41637E-01        11.289    
 writeprofile> NEB profile was saved to file "neb.EofS.1050"
 nebbfgs> steps:   1051    -168.5122214        0.6007364959        3.69%  4.40             0.95429E-02        11.289    
 nebbfgs> steps:   1052    -168.5293898        0.3882240500        3.66%  4.41             0.18983E-02        11.289    
 nebbfgs> steps:   1053    -168.5509676        0.4275260936        3.88%  4.48             0.47393E-02        11.289    
 nebbfgs> steps:   1054    -168.5388081        0.1937340698        3.65%  4.43             0.34543E-02        11.289    
 nebbfgs> Decreasing DNEB force constant to      10.96011727    
 nebbfgs> steps:   1055    -168.5506759        0.2129159332        3.78%  4.47             0.22305E-02        10.960    
 nebbfgs> steps:   1056    -168.5766204        0.2418432423        4.12%  4.57             0.57264E-02        10.960    
 nebbfgs> steps:   1057    -168.5836009        0.3468335304        4.36%  4.60             0.21931E-02        10.960    
 nebbfgs> steps:   1058    -168.5727201        0.2808572786        4.21%  4.55             0.29574E-02        10.960    
 nebbfgs> steps:   1059    -168.5702274        0.3370208969        4.19%  4.54             0.19702E-02        10.960    
 nebbfgs> Decreasing DNEB force constant to      10.64089056    
 nebbfgs> steps:   1060    -168.5681480        0.1976444224        4.17%  4.53             0.10150E-02        10.641    
 nebbfgs> steps:   1061    -168.5716323        0.3708138910        4.34%  4.55             0.19467E-02        10.641    
 nebbfgs> steps:   1062    -168.5714503        0.1639536536        4.27%  4.54             0.13033E-02        10.641    
 nebbfgs> steps:   1063    -168.5738772        0.2261832289        4.32%  4.55             0.96384E-03        10.641    
 nebbfgs> steps:   1064    -168.5759472        0.1676659871        4.37%  4.55             0.42523E-03        10.641    
 nebbfgs> Increasing DNEB force constant to      10.96011727    
 nebbfgs> steps:   1065    -168.5777285        0.6384207096        5.25%  4.66             0.65484E-02        10.960    
 nebbfgs> steps:   1066    -168.5839930        0.2301195006        4.62%  4.58             0.47133E-02        10.960    
 nebbfgs> steps:   1067    -168.5796696        0.4293691997        4.72%  4.58             0.21319E-02        10.960    
 nebbfgs> steps:   1068    -168.5819110        0.2444537211        4.61%  4.57             0.10565E-02        10.960    
 nebbfgs> steps:   1069    -168.5792460        0.5134716169        4.70%  4.60             0.28216E-02        10.960    
 nebbfgs> Decreasing DNEB force constant to      10.64089056    
 nebbfgs> steps:   1070    -168.5836636        0.2284498986        4.62%  4.58             0.21249E-02        10.641    
 nebbfgs> steps:   1071    -168.5816931        0.3690051702        4.60%  4.58             0.12129E-02        10.641    
 nebbfgs> steps:   1072    -168.5837219        0.1887032713        4.58%  4.57             0.67891E-03        10.641    
 nebbfgs> steps:   1073    -168.5837274        0.3690072560        4.60%  4.58             0.13308E-02        10.641    
 nebbfgs> steps:   1074    -168.5847913        0.1706936167        4.56%  4.58             0.85859E-03        10.641    
 nebbfgs> Decreasing DNEB force constant to      10.33096171    
 nebbfgs> steps:   1075    -168.5849062        0.2252258664        4.57%  4.58             0.54238E-03        10.331    
 writeprofile> NEB profile was saved to file "neb.EofS.1075"
 nebbfgs> steps:   1076    -168.5855219        0.1273455679        4.56%  4.58             0.30813E-03        10.331    
 nebbfgs> steps:   1077    -168.5864982        0.1535058819        4.58%  4.59             0.34557E-03        10.331    
 nebbfgs> steps:   1078    -168.5875724        0.1484875332        4.59%  4.59             0.30282E-03        10.331    
 nebbfgs> steps:   1079    -168.6131734        0.4728313580        5.44%  4.85             0.15171E-01        10.331    
 nebbfgs> Decreasing DNEB force constant to      10.03005991    
 nebbfgs> steps:   1080    -168.6037627        0.2634969498        4.88%  4.66             0.10449E-01        10.030    
 nebbfgs> steps:   1081    -168.5544227        0.5977730751        4.79%  4.53             0.96242E-02        10.030    
 nebbfgs> steps:   1082    -168.5596777        0.3509900866        4.63%  4.50             0.22530E-02        10.030    
 nebbfgs> steps:   1083    -168.5633729        0.7044740554        4.59%  4.59             0.79638E-02        10.030    
 nebbfgs> steps:   1084    -168.5684684        0.2662162338        4.46%  4.51             0.64527E-02        10.030    
 nebbfgs> Decreasing DNEB force constant to      9.737922241    
 nebbfgs> steps:   1085    -168.5706204        0.4811909235        4.39%  4.53             0.30581E-02        9.7379    
 nebbfgs> steps:   1086    -168.5761938        0.2399781527        4.33%  4.52             0.13358E-02        9.7379    
 nebbfgs> steps:   1087    -168.5761911        0.5088392447        4.25%  4.56             0.35488E-02        9.7379    
 nebbfgs> steps:   1088    -168.5810526        0.2243267242        4.19%  4.54             0.20859E-02        9.7379    
 nebbfgs> steps:   1089    -168.5804309        0.3375243668        4.06%  4.54             0.14788E-02        9.7379    
 nebbfgs> Decreasing DNEB force constant to      9.454293438    
 nebbfgs> steps:   1090    -168.5835419        0.2016977298        4.04%  4.54             0.66922E-03        9.4543    
 nebbfgs> steps:   1091    -168.5837606        0.4060924863        4.04%  4.57             0.23320E-02        9.4543    
 nebbfgs> steps:   1092    -168.5868880        0.2018528896        3.93%  4.56             0.12031E-02        9.4543    
 nebbfgs> steps:   1093    -168.5858304        0.2975974807        3.82%  4.56             0.11542E-02        9.4543    
 nebbfgs> steps:   1094    -168.5875706        0.1510965564        3.85%  4.56             0.55090E-03        9.4543    
 nebbfgs> Decreasing DNEB force constant to      9.178925668    
 nebbfgs> steps:   1095    -168.5886614        0.2696225203        3.93%  4.57             0.87976E-03        9.1789    
 nebbfgs> steps:   1096    -168.5889400        0.1440362939        3.87%  4.57             0.51044E-03        9.1789    
 nebbfgs> steps:   1097    -168.5894945        0.1353254651        3.87%  4.57             0.35028E-03        9.1789    
 nebbfgs> steps:   1098    -168.5907100        0.1368406276        3.89%  4.58             0.43334E-03        9.1789    
 nebbfgs> steps:   1099    -168.6078863        0.3184521579        4.59%  4.71             0.87159E-02        9.1789    
 nebbfgs> Decreasing DNEB force constant to      8.911578318    
 nebbfgs> steps:   1100    -168.6011473        0.2589490830        4.30%  4.64             0.49857E-02        8.9116    
 rwg> NEB coordinates were saved to xyz file "neb.1100.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1100"
 nebbfgs> steps:   1101    -168.5876213        0.2687968390        4.20%  4.56             0.56922E-02        8.9116    
 nebbfgs> steps:   1102    -168.5890674        0.1658729962        4.18%  4.56             0.68459E-03        8.9116    
 nebbfgs> steps:   1103    -168.5960271        0.4067447587        4.27%  4.63             0.49672E-02        8.9116    
 nebbfgs> steps:   1104    -168.5925948        0.1830173531        4.20%  4.58             0.36819E-02        8.9116    
 nebbfgs> Decreasing DNEB force constant to      8.652017785    
 nebbfgs> steps:   1105    -168.5923239        0.2595914935        4.19%  4.58             0.85957E-03        8.6520    
 nebbfgs> steps:   1106    -168.5937416        0.1305598149        4.19%  4.58             0.55384E-03        8.6520    
 nebbfgs> steps:   1107    -168.5959228        0.3350230086        4.24%  4.61             0.21569E-02        8.6520    
 nebbfgs> steps:   1108    -168.5954511        0.1438216274        4.21%  4.59             0.15163E-02        8.6520    
 nebbfgs> steps:   1109    -168.5958931        0.1602439236        4.21%  4.59             0.45150E-03        8.6520    
 nebbfgs> Decreasing DNEB force constant to      8.400017267    
 nebbfgs> steps:   1110    -168.5968784        0.1298522558        4.22%  4.60             0.36719E-03        8.4000    
 nebbfgs> steps:   1111    -168.6041399        0.3213928354        4.52%  4.67             0.43939E-02        8.4000    
 nebbfgs> steps:   1112    -168.6009886        0.1730590237        4.29%  4.62             0.28412E-02        8.4000    
 nebbfgs> steps:   1113    -168.6009052        0.2103867607        4.33%  4.62             0.89041E-03        8.4000    
 nebbfgs> steps:   1114    -168.6017141        0.1126021406        4.34%  4.63             0.41424E-03        8.4000    
 nebbfgs> Decreasing DNEB force constant to      8.155356569    
 nebbfgs> steps:   1115    -168.6039069        0.2513614683        4.47%  4.64             0.13522E-02        8.1554    
 nebbfgs> steps:   1116    -168.6032394        0.1196549571        4.44%  4.63             0.82872E-03        8.1554    
 nebbfgs> steps:   1117    -168.6040301        0.1090205261        4.52%  4.64             0.37036E-03        8.1554    
 nebbfgs> steps:   1118    -168.6064207        0.1332190936        4.72%  4.65             0.98341E-03        8.1554    
 nebbfgs> steps:   1119    -168.6160552        0.2192170198        5.77%  4.71             0.46436E-02        8.1554    
 nebbfgs> Increasing DNEB force constant to      8.400017267    
 nebbfgs> steps:   1120    -168.6194972        0.3382003792        6.35%  4.74             0.27459E-02        8.4000    
 nebbfgs> steps:   1121    -168.6127393        0.3400360780        5.54%  4.69             0.33830E-02        8.4000    
 nebbfgs> steps:   1122    -168.5482880        0.2928410733        3.24%  4.45             0.20267E-01        8.4000    
 nebbfgs> steps:   1123    -168.5672270        0.3964579838        3.42%  4.50             0.65138E-02        8.4000    
 nebbfgs> steps:   1124    -168.5824722        0.1829309590        3.71%  4.53             0.29551E-02        8.4000    
 nebbfgs> Increasing DNEB force constant to      8.652017785    
 nebbfgs> steps:   1125    -168.5922614        0.6495160271        6.35%  4.71             0.14408E-01        8.6520    
 writeprofile> NEB profile was saved to file "neb.EofS.1125"
 nebbfgs> steps:   1126    -168.5913651        0.2569884785        4.09%  4.56             0.11309E-01        8.6520    
 nebbfgs> steps:   1127    -168.5774297        0.4978599648        4.17%  4.55             0.30076E-02        8.6520    
 nebbfgs> steps:   1128    -168.5884699        0.2263018576        4.03%  4.55             0.18507E-02        8.6520    
 nebbfgs> steps:   1129    -168.5797694        0.6118117033        4.49%  4.62             0.56105E-02        8.6520    
 nebbfgs> Decreasing DNEB force constant to      8.400017267    
 nebbfgs> steps:   1130    -168.5928950        0.2140980392        4.13%  4.56             0.40269E-02        8.4000    
 nebbfgs> steps:   1131    -168.5912427        0.2943231661        4.14%  4.56             0.13485E-02        8.4000    
 nebbfgs> steps:   1132    -168.5938784        0.1341913359        4.14%  4.57             0.82803E-03        8.4000    
 nebbfgs> steps:   1133    -168.5966398        0.2887282690        4.27%  4.59             0.15664E-02        8.4000    
 nebbfgs> steps:   1134    -168.5960743        0.1372423718        4.19%  4.58             0.91159E-03        8.4000    
 nebbfgs> Decreasing DNEB force constant to      8.155356569    
 nebbfgs> steps:   1135    -168.5969288        0.1216256911        4.21%  4.58             0.33324E-03        8.1554    
 nebbfgs> steps:   1136    -168.6008656        0.1682431662        4.32%  4.60             0.13695E-02        8.1554    
 nebbfgs> steps:   1137    -168.6051367        0.1662234403        4.42%  4.63             0.16205E-02        8.1554    
 nebbfgs> steps:   1138    -168.6214657        0.3171549250        5.88%  4.79             0.94153E-02        8.1554    
 nebbfgs> steps:   1139    -168.6128445        0.2215447112        4.80%  4.67             0.65573E-02        8.1554    
 nebbfgs> Decreasing DNEB force constant to      7.917821912    
 nebbfgs> steps:   1140    -168.6022046        0.3423174478        4.39%  4.62             0.36307E-02        7.9178    
 nebbfgs> steps:   1141    -168.5931150        0.3205388050        4.15%  4.57             0.31161E-02        7.9178    
 nebbfgs> steps:   1142    -168.5868080        0.3124414087        3.78%  4.54             0.28690E-02        7.9178    
 nebbfgs> steps:   1143    -168.5902421        0.1568484975        3.81%  4.54             0.13025E-02        7.9178    
 nebbfgs> steps:   1144    -168.5947708        0.4681412751        4.56%  4.64             0.59590E-02        7.9178    
 nebbfgs> Decreasing DNEB force constant to      7.687205740    
 nebbfgs> steps:   1145    -168.5957233        0.1945686776        4.01%  4.57             0.42272E-02        7.6872    
 nebbfgs> steps:   1146    -168.5944672        0.2991987875        3.93%  4.57             0.13817E-02        7.6872    
 nebbfgs> steps:   1147    -168.5974540        0.1386478418        3.99%  4.58             0.85044E-03        7.6872    
 nebbfgs> steps:   1148    -168.5985384        0.3682831108        4.35%  4.62             0.27853E-02        7.6872    
 nebbfgs> steps:   1149    -168.6000533        0.1632176720        4.10%  4.59             0.17884E-02        7.6872    
 nebbfgs> Decreasing DNEB force constant to      7.463306544    
 nebbfgs> steps:   1150    -168.6003516        0.1747247581        4.07%  4.59             0.66978E-03        7.4633    
 writeprofile> NEB profile was saved to file "neb.EofS.1150"
 nebbfgs> steps:   1151    -168.6015639        0.1229847293        4.12%  4.60             0.43892E-03        7.4633    
 nebbfgs> steps:   1152    -168.6052737        0.2442717472        4.36%  4.63             0.19618E-02        7.4633    
 nebbfgs> steps:   1153    -168.6043255        0.1360819563        4.24%  4.62             0.87950E-03        7.4633    
 nebbfgs> steps:   1154    -168.6052134        0.1118780433        4.26%  4.62             0.50584E-03        7.4633    
 nebbfgs> Decreasing DNEB force constant to      7.245928683    
 nebbfgs> steps:   1155    -168.6078996        0.1394240589        4.55%  4.64             0.13420E-02        7.2459    
 nebbfgs> steps:   1156    -168.6145534        0.2286929654        5.52%  4.71             0.44193E-02        7.2459    
 nebbfgs> steps:   1157    -168.6134012        0.2370303568        5.16%  4.68             0.18203E-02        7.2459    
 nebbfgs> steps:   1158    -168.5975645        0.2945349132        4.13%  4.58             0.69620E-02        7.2459    
 nebbfgs> steps:   1159    -168.6012858        0.2356129717        4.18%  4.59             0.18185E-02        7.2459    
 nebbfgs> Decreasing DNEB force constant to      7.034882217    
 nebbfgs> steps:   1160    -168.6040874        0.1412000165        4.22%  4.60             0.94974E-03        7.0349    
 nebbfgs> steps:   1161    -168.5901341        0.6126765542        6.15%  4.76             0.10451E-01        7.0349    
 nebbfgs> steps:   1162    -168.6074325        0.2027363375        4.33%  4.63             0.89122E-02        7.0349    
 nebbfgs> steps:   1163    -168.5984381        0.3763620811        4.23%  4.61             0.26018E-02        7.0349    
 nebbfgs> steps:   1164    -168.6039959        0.1906536147        4.19%  4.60             0.12298E-02        7.0349    
 nebbfgs> Decreasing DNEB force constant to      6.829982735    
 nebbfgs> steps:   1165    -168.5956812        0.4910637100        4.60%  4.65             0.44704E-02        6.8300    
 nebbfgs> steps:   1166    -168.6057928        0.1771704536        4.20%  4.61             0.33828E-02        6.8300    
 nebbfgs> steps:   1167    -168.6041230        0.2681669024        4.20%  4.61             0.12643E-02        6.8300    
 nebbfgs> steps:   1168    -168.6060656        0.1182796147        4.19%  4.61             0.76077E-03        6.8300    
 nebbfgs> steps:   1169    -168.6070374        0.2491951756        4.28%  4.63             0.13411E-02        6.8300    
 nebbfgs> Decreasing DNEB force constant to      6.631051199    
 nebbfgs> steps:   1170    -168.6072370        0.1123891012        4.23%  4.62             0.83213E-03        6.6311    
 nebbfgs> steps:   1171    -168.6077638        0.1066341687        4.25%  4.62             0.28708E-03        6.6311    
 nebbfgs> steps:   1172    -168.6093374        0.1200757879        4.31%  4.64             0.65685E-03        6.6311    
 nebbfgs> steps:   1173    -168.6146663        0.1517834911        4.63%  4.69             0.26846E-02        6.6311    
 nebbfgs> steps:   1174    -168.6174504        0.2708559866        4.90%  4.72             0.21334E-02        6.6311    
 nebbfgs> Decreasing DNEB force constant to      6.437913785    
 nebbfgs> steps:   1175    -168.6154480        0.1957481152        4.65%  4.68             0.19268E-02        6.4379    
 writeprofile> NEB profile was saved to file "neb.EofS.1175"
 nebbfgs> steps:   1176    -168.6078353        0.3698765748        4.42%  4.66             0.23526E-02        6.4379    
 nebbfgs> steps:   1177    -168.6109790        0.2282376901        4.37%  4.65             0.10609E-02        6.4379    
 nebbfgs> steps:   1178    -168.6081345        0.3268494701        4.37%  4.65             0.17909E-02        6.4379    
 nebbfgs> steps:   1179    -168.6089772        0.1614488613        4.19%  4.63             0.14843E-02        6.4379    
 nebbfgs> Decreasing DNEB force constant to      6.250401733    
 nebbfgs> steps:   1180    -168.6090406        0.2514761547        4.27%  4.64             0.11685E-02        6.2504    
 nebbfgs> steps:   1181    -168.6100826        0.1183494656        4.22%  4.64             0.64324E-03        6.2504    
 nebbfgs> steps:   1182    -168.6111408        0.2123156877        4.32%  4.65             0.94567E-03        6.2504    
 nebbfgs> steps:   1183    -168.6113591        0.1082736217        4.28%  4.64             0.47657E-03        6.2504    
 nebbfgs> steps:   1184    -168.6120097        0.1280473125        4.32%  4.65             0.43465E-03        6.2504    
 nebbfgs> Decreasing DNEB force constant to      6.068351197    
 nebbfgs> steps:   1185    -168.6128158        0.1013222677        4.35%  4.66             0.34228E-03        6.0684    
 nebbfgs> steps:   1186    -168.2893143         1.822446344       10.16%  5.30             0.33003E-01        6.0684    
 nebbfgs> steps:   1187    -168.6183174        0.2356023428        4.61%  4.70             0.30347E-01        6.0684    
 nebbfgs> steps:   1188    -168.6003964        0.3276249964        4.19%  4.61             0.54552E-02        6.0684    
 nebbfgs> steps:   1189    -168.6066298        0.2153694842        4.23%  4.62             0.12507E-02        6.0684    
 nebbfgs> Decreasing DNEB force constant to      5.891603104    
 nebbfgs> steps:   1190    -168.6130978        0.2760577490        4.46%  4.67             0.33176E-02        5.8916    
 nebbfgs> steps:   1191    -168.6088514        0.1356595725        4.21%  4.63             0.26822E-02        5.8916    
 nebbfgs> steps:   1192    -168.6118016        0.1746136736        4.32%  4.65             0.11772E-02        5.8916    
 nebbfgs> steps:   1193    -168.6134997        0.9557356080E-01    4.36%  4.66             0.61726E-03        5.8916    
 nebbfgs> steps:   1194    -168.6108315        0.4657843121        4.88%  4.76             0.63393E-02        5.8916    
 nebbfgs> Decreasing DNEB force constant to      5.720003014    
 nebbfgs> steps:   1195    -168.6161466        0.1785819437        4.47%  4.68             0.51508E-02        5.7200    
 nebbfgs> steps:   1196    -168.6101649        0.2559369997        4.30%  4.65             0.19690E-02        5.7200    
 nebbfgs> steps:   1197    -168.6120696        0.1597470807        4.32%  4.65             0.63329E-03        5.7200    
 nebbfgs> steps:   1198    -168.6090124        0.4246160113        4.65%  4.70             0.34885E-02        5.7200    
 nebbfgs> steps:   1199    -168.6136471        0.1474466052        4.37%  4.66             0.28024E-02        5.7200    
 nebbfgs> Decreasing DNEB force constant to      5.553400984    
 nebbfgs> steps:   1200    -168.6128933        0.2224512651        4.40%  4.66             0.87947E-03        5.5534    
 rwg> NEB coordinates were saved to xyz file "neb.1200.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1200"
 nebbfgs> steps:   1201    -168.6139587        0.1016404903        4.39%  4.66             0.51120E-03        5.5534    
 nebbfgs> steps:   1202    -168.6149595        0.2318158597        4.50%  4.67             0.11837E-02        5.5534    
 nebbfgs> steps:   1203    -168.6150800        0.1057325393        4.45%  4.67             0.76446E-03        5.5534    
 nebbfgs> steps:   1204    -168.6154182        0.1051475927        4.48%  4.67             0.31389E-03        5.5534    
 nebbfgs> Decreasing DNEB force constant to      5.391651441    
 nebbfgs> steps:   1205    -168.6163107        0.9619387481E-01    4.54%  4.68             0.34022E-03        5.3917    
 nebbfgs> steps:   1206    -168.4724893         1.273895074       10.43%  5.40             0.33936E-01        5.3917    
 nebbfgs> steps:   1207    -168.6238159        0.2620835712        5.12%  4.75             0.30084E-01        5.3917    
 nebbfgs> steps:   1208    -168.5564718        0.7957569540        4.02%  4.60             0.94315E-02        5.3917    
 nebbfgs> steps:   1209    -168.6004148        0.2435763909        3.87%  4.59             0.34831E-02        5.3917    
 nebbfgs> Decreasing DNEB force constant to      5.234613049    
 nebbfgs> steps:   1210    -168.6093523        0.2270766434        4.08%  4.63             0.28213E-02        5.2346    
 nebbfgs> steps:   1211    -168.6078901        0.1188738608        3.99%  4.62             0.11220E-02        5.2346    
 nebbfgs> steps:   1212    -168.6122349        0.1676278026        4.24%  4.65             0.15417E-02        5.2346    
 nebbfgs> steps:   1213    -168.6154847        0.9488714865E-01    4.39%  4.66             0.10475E-02        5.2346    
 nebbfgs> steps:   1214    -168.5434957         1.061610287        7.47%  5.05             0.20078E-01        5.2346    
 nebbfgs> Decreasing DNEB force constant to      5.082148592    
 nebbfgs> steps:   1215    -168.6212017        0.2131948008        4.77%  4.71             0.17558E-01        5.0821    
 nebbfgs> steps:   1216    -168.6062476        0.2767979851        4.15%  4.63             0.44635E-02        5.0821    
 nebbfgs> steps:   1217    -168.6103761        0.1762722560        4.16%  4.64             0.87274E-03        5.0821    
 nebbfgs> steps:   1218    -168.6158064        0.3623110831        4.73%  4.72             0.45402E-02        5.0821    
 nebbfgs> steps:   1219    -168.6131905        0.1411334095        4.22%  4.65             0.36823E-02        5.0821    
 nebbfgs> Decreasing DNEB force constant to      4.934124846    
 nebbfgs> steps:   1220    -168.6140539        0.2175339269        4.30%  4.66             0.10861E-02        4.9341    
 nebbfgs> steps:   1221    -168.6149371        0.9799805883E-01    4.27%  4.66             0.56949E-03        4.9341    
 nebbfgs> steps:   1222    -168.6166384        0.2527331321        4.47%  4.68             0.16648E-02        4.9341    
 nebbfgs> steps:   1223    -168.6167204        0.1088829227        4.35%  4.67             0.10709E-02        4.9341    
 nebbfgs> steps:   1224    -168.6172251        0.1214128590        4.36%  4.67             0.41978E-03        4.9341    
 nebbfgs> Decreasing DNEB force constant to      4.790412472    
 nebbfgs> steps:   1225    -168.6181682        0.8723619677E-01    4.40%  4.68             0.32311E-03        4.7904    
 writeprofile> NEB profile was saved to file "neb.EofS.1225"
 nebbfgs> steps:   1226    -168.6153496        0.5151925485        5.32%  4.82             0.73059E-02        4.7904    
 nebbfgs> steps:   1227    -168.6217737        0.1829713839        4.60%  4.71             0.57681E-02        4.7904    
 nebbfgs> steps:   1228    -168.6119605        0.2558892623        4.27%  4.66             0.29744E-02        4.7904    
 nebbfgs> steps:   1229    -168.6157300        0.1550112539        4.33%  4.67             0.83991E-03        4.7904    
 nebbfgs> Decreasing DNEB force constant to      4.650885895    
 nebbfgs> steps:   1230    -168.6170825        0.3975001105        4.85%  4.74             0.44536E-02        4.6509    
 nebbfgs> steps:   1231    -168.6181514        0.1304387884        4.41%  4.68             0.35949E-02        4.6509    
 nebbfgs> steps:   1232    -168.6183245        0.1962510587        4.49%  4.69             0.83860E-03        4.6509    
 nebbfgs> steps:   1233    -168.6189582        0.8849161554E-01    4.45%  4.68             0.48843E-03        4.6509    
 nebbfgs> steps:   1234    -168.6204743        0.2298333881        4.59%  4.71             0.13905E-02        4.6509    
 nebbfgs> Decreasing DNEB force constant to      4.515423199    
 nebbfgs> steps:   1235    -168.6203318        0.9927931238E-01    4.52%  4.69             0.90221E-03        4.5154    
 nebbfgs> steps:   1236    -168.6207674        0.1039754567        4.56%  4.70             0.33841E-03        4.5154    
 nebbfgs> steps:   1237    -168.6217544        0.8654068054E-01    4.60%  4.70             0.35500E-03        4.5154    
 nebbfgs> steps:   1238    -168.4247373         1.588625195        9.63%  5.48             0.37001E-01        4.5154    
 nebbfgs> steps:   1239    -168.6299955        0.2157783468        5.09%  4.77             0.33324E-01        4.5154    
 nebbfgs> Decreasing DNEB force constant to      4.383906019    
 nebbfgs> steps:   1240    -168.6102282        0.2879257187        4.30%  4.66             0.61380E-02        4.3839    
 nebbfgs> steps:   1241    -168.6117899        0.2086613361        4.20%  4.65             0.10704E-02        4.3839    
 nebbfgs> steps:   1242    -168.6175329        0.1383563839        4.36%  4.67             0.15508E-02        4.3839    
 nebbfgs> steps:   1243    -168.6223749        0.1695648869        4.59%  4.71             0.18002E-02        4.3839    
 nebbfgs> steps:   1244    -168.6196757        0.1182641877        4.47%  4.69             0.10927E-02        4.3839    
 nebbfgs> Decreasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1245    -168.6214244        0.8268608300E-01    4.54%  4.70             0.56972E-03        4.2562    
 nebbfgs> steps:   1246    -168.5885838        0.8949487911        7.00%  5.06             0.17455E-01        4.2562    
 nebbfgs> steps:   1247    -168.6282395        0.1882691281        4.90%  4.75             0.14766E-01        4.2562    
 nebbfgs> steps:   1248    -168.6146367        0.2023144278        4.32%  4.67             0.44123E-02        4.2562    
 nebbfgs> steps:   1249    -168.6194316        0.1219867675        4.44%  4.69             0.11957E-02        4.2562    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:   1250    -168.5178501         1.243860925        6.88%  5.08             0.19789E-01        4.3839    
 writeprofile> NEB profile was saved to file "neb.EofS.1250"
 nebbfgs> steps:   1251    -168.6244953        0.1832667857        4.64%  4.72             0.17960E-01        4.3839    
 nebbfgs> steps:   1252    -168.6150730        0.2120471151        4.33%  4.67             0.28272E-02        4.3839    
 nebbfgs> steps:   1253    -168.6189820        0.1149177146        4.40%  4.68             0.87780E-03        4.3839    
 nebbfgs> steps:   1254    -168.5746450        0.9514414430        5.53%  4.87             0.10469E-01        4.3839    
 nebbfgs> Decreasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1255    -168.6228995        0.1747726875        4.54%  4.71             0.90467E-02        4.2562    
 nebbfgs> steps:   1256    -168.6170722        0.1858548493        4.37%  4.68             0.18611E-02        4.2562    
 nebbfgs> steps:   1257    -168.6202936        0.8845199381E-01    4.43%  4.69             0.80215E-03        4.2562    
 nebbfgs> steps:   1258    -168.6211518        0.3893097582        4.83%  4.75             0.39497E-02        4.2562    
 nebbfgs> steps:   1259    -168.6231613        0.1399614156        4.54%  4.70             0.29606E-02        4.2562    
 nebbfgs> Decreasing DNEB force constant to      4.132251879    
 nebbfgs> steps:   1260    -168.6210930        0.1331995900        4.50%  4.69             0.81634E-03        4.1323    
 nebbfgs> steps:   1261    -168.6225447        0.8060046473E-01    4.53%  4.70             0.46118E-03        4.1323    
 nebbfgs> steps:   1262    -168.6249585        0.1499047900        4.63%  4.72             0.91980E-03        4.1323    
 nebbfgs> steps:   1263    -168.6242604        0.9592736186E-01    4.61%  4.71             0.40291E-03        4.1323    
 nebbfgs> steps:   1264    -168.6246558        0.7381399641E-01    4.65%  4.71             0.22711E-03        4.1323    
 nebbfgs> Decreasing DNEB force constant to      4.011895028    
 nebbfgs> steps:   1265    -168.6272652        0.1489337881        4.87%  4.74             0.12228E-02        4.0119    
 nebbfgs> steps:   1266    -168.6269315        0.9792906338E-01    4.81%  4.73             0.33529E-03        4.0119    
 nebbfgs> steps:   1267    -168.6277133        0.7740383516E-01    4.86%  4.73             0.36113E-03        4.0119    
 nebbfgs> steps:   1268    -168.6302252        0.1159036127        5.02%  4.75             0.11040E-02        4.0119    
 nebbfgs> steps:   1269    -168.6316247        0.9980857361E-01    5.11%  4.76             0.63159E-03        4.0119    
 nebbfgs> Increasing DNEB force constant to      4.132251879    
 nebbfgs> steps:   1270    -168.6314419        0.3569428534        5.62%  4.80             0.46051E-02        4.1323    
 nebbfgs> steps:   1271    -168.6329633        0.1570978075        5.20%  4.76             0.34474E-02        4.1323    
 nebbfgs> steps:   1272    -168.6285087        0.1929873711        4.96%  4.74             0.21512E-02        4.1323    
 nebbfgs> steps:   1273    -168.6268926        0.1473803810        4.78%  4.73             0.10962E-02        4.1323    
 nebbfgs> steps:   1274    -168.6277203        0.8004336971E-01    4.79%  4.73             0.46712E-03        4.1323    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1275    -168.6308865        0.1951514701        5.06%  4.76             0.20384E-02        4.2562    
 writeprofile> NEB profile was saved to file "neb.EofS.1275"
 nebbfgs> steps:   1276    -168.6295585        0.9498195501E-01    4.88%  4.74             0.12292E-02        4.2562    
 nebbfgs> steps:   1277    -168.6298281        0.1064041417        4.90%  4.74             0.36998E-03        4.2562    
 nebbfgs> steps:   1278    -168.6307544        0.7608265678E-01    4.95%  4.75             0.40371E-03        4.2562    
 nebbfgs> steps:   1279    -168.6252738        0.6497780815        6.70%  4.92             0.12553E-01        4.2562    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:   1280    -168.6351861        0.1757165311        5.24%  4.78             0.10165E-01        4.3839    
 nebbfgs> steps:   1281    -168.6248110        0.2228566392        4.62%  4.73             0.42685E-02        4.3839    
 nebbfgs> steps:   1282    -168.6275735        0.1651254752        4.71%  4.73             0.82965E-03        4.3839    
 nebbfgs> steps:   1283    -168.6325941        0.2265239102        5.12%  4.77             0.31947E-02        4.3839    
 nebbfgs> steps:   1284    -168.6282995        0.8639325413E-01    4.70%  4.73             0.28835E-02        4.3839    
 nebbfgs> Decreasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1285    -168.6309830        0.1271885675        4.90%  4.75             0.12474E-02        4.2562    
 nebbfgs> steps:   1286    -168.6327792        0.9050496389E-01    5.02%  4.76             0.81188E-03        4.2562    
 nebbfgs> steps:   1287    -168.6413948        0.2828626595        5.95%  4.84             0.61492E-02        4.2562    
 nebbfgs> steps:   1288    -168.6361534        0.1423746041        5.25%  4.78             0.44650E-02        4.2562    
 nebbfgs> steps:   1289    -168.6328322        0.1788430585        5.05%  4.76             0.13810E-02        4.2562    
 nebbfgs> Decreasing DNEB force constant to      4.132251879    
 nebbfgs> steps:   1290    -168.6327448        0.1188634373        4.99%  4.76             0.52290E-03        4.1323    
 nebbfgs> steps:   1291    -168.6278978        0.4249943157        5.45%  4.80             0.36256E-02        4.1323    
 nebbfgs> steps:   1292    -168.6340821        0.1254013178        5.05%  4.77             0.28968E-02        4.1323    
 nebbfgs> steps:   1293    -168.6331699        0.1768148438        5.01%  4.76             0.75235E-03        4.1323    
 nebbfgs> steps:   1294    -168.6337274        0.8213598134E-01    4.99%  4.76             0.41082E-03        4.1323    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1295    -168.6343707        0.1912602450        5.11%  4.77             0.94776E-03        4.2562    
 nebbfgs> steps:   1296    -168.6344172        0.8257895438E-01    5.03%  4.77             0.61563E-03        4.2562    
 nebbfgs> steps:   1297    -168.6345675        0.9219686182E-01    5.03%  4.77             0.25932E-03        4.2562    
 nebbfgs> steps:   1298    -168.6349935        0.6677085568E-01    5.05%  4.77             0.18967E-03        4.2562    
 nebbfgs> steps:   1299    -168.6383557        0.2355103593        5.39%  4.82             0.27503E-02        4.2562    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:   1300    -168.6367993        0.1205164435        5.14%  4.79             0.18003E-02        4.3839    
 rwg> NEB coordinates were saved to xyz file "neb.1300.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1300"
 nebbfgs> steps:   1301    -168.6352021        0.1406501773        4.98%  4.78             0.79554E-03        4.3839    
 nebbfgs> steps:   1302    -168.6363284        0.7779121250E-01    5.07%  4.78             0.46711E-03        4.3839    
 nebbfgs> steps:   1303    -168.6380640        0.1971896353        5.34%  4.81             0.13944E-02        4.3839    
 nebbfgs> steps:   1304    -168.6372217        0.8840413919E-01    5.17%  4.79             0.92800E-03        4.3839    
 nebbfgs> Increasing DNEB force constant to      4.515423199    
 nebbfgs> steps:   1305    -168.6374327        0.9157884437E-01    5.22%  4.79             0.37251E-03        4.5154    
 nebbfgs> steps:   1306    -168.6380715        0.7535113530E-01    5.29%  4.80             0.34393E-03        4.5154    
 nebbfgs> steps:   1307    -168.6418721        0.1359301698        5.79%  4.83             0.24276E-02        4.5154    
 nebbfgs> steps:   1308    -168.6445586        0.1591774123        6.23%  4.86             0.22284E-02        4.5154    
 nebbfgs> steps:   1309    -168.6464937        0.1838222314        6.52%  4.88             0.21527E-02        4.5154    
 nebbfgs> Increasing DNEB force constant to      4.650885895    
 nebbfgs> steps:   1310    -168.6438841        0.1821101221        6.06%  4.84             0.19509E-02        4.6509    
 nebbfgs> steps:   1311    -168.6383666        0.1674066637        5.30%  4.79             0.32026E-02        4.6509    
 nebbfgs> steps:   1312    -168.6339778        0.1310951062        4.79%  4.76             0.23149E-02        4.6509    
 nebbfgs> steps:   1313    -168.6356143        0.1105515207        4.93%  4.77             0.70656E-03        4.6509    
 nebbfgs> steps:   1314    -168.6396033        0.1269219734        5.37%  4.80             0.18717E-02        4.6509    
 nebbfgs> Increasing DNEB force constant to      4.790412472    
 nebbfgs> steps:   1315    -168.6394318        0.8395662992E-01    5.30%  4.80             0.36985E-03        4.7904    
 nebbfgs> steps:   1316    -168.6412189        0.1510236715        5.51%  4.82             0.11133E-02        4.7904    
 nebbfgs> steps:   1317    -168.6402382        0.1000896712        5.34%  4.81             0.77297E-03        4.7904    
 nebbfgs> steps:   1318    -168.6403972        0.9942204845E-01    5.32%  4.81             0.28542E-03        4.7904    
 nebbfgs> steps:   1319    -168.6406963        0.6280507689E-01    5.35%  4.81             0.15764E-03        4.7904    
 nebbfgs> Increasing DNEB force constant to      4.934124846    
 nebbfgs> steps:   1320    -168.6406149        0.3271414409        5.89%  4.87             0.33010E-02        4.9341    
 nebbfgs> steps:   1321    -168.6418613        0.1373905282        5.41%  4.82             0.26556E-02        4.9341    
 nebbfgs> steps:   1322    -168.6376585        0.2421211047        5.04%  4.80             0.18154E-02        4.9341    
 nebbfgs> steps:   1323    -168.6388173        0.1905596545        5.09%  4.80             0.46743E-03        4.9341    
 nebbfgs> steps:   1324    -168.6377387        0.1352167741        5.00%  4.79             0.92744E-03        4.9341    
 nebbfgs> Increasing DNEB force constant to      5.082148592    
 nebbfgs> steps:   1325    -168.6391005        0.1518124057        5.15%  4.80             0.73466E-03        5.0821    
 writeprofile> NEB profile was saved to file "neb.EofS.1325"
 nebbfgs> steps:   1326    -168.6389994        0.1481803898        5.12%  4.80             0.64659E-03        5.0821    
 nebbfgs> steps:   1327    -168.6395670        0.7942045055E-01    5.17%  4.80             0.36886E-03        5.0821    
 nebbfgs> steps:   1328    -168.6407811        0.1331942970        5.38%  4.81             0.91574E-03        5.0821    
 nebbfgs> steps:   1329    -168.6421054        0.1210654363        5.56%  4.83             0.88224E-03        5.0821    
 nebbfgs> Increasing DNEB force constant to      5.234613049    
 nebbfgs> steps:   1330    -168.6448210        0.1834623971        6.00%  4.86             0.25434E-02        5.2346    
 nebbfgs> steps:   1331    -168.6433493        0.1478184576        5.68%  4.84             0.15825E-02        5.2346    
 nebbfgs> steps:   1332    -168.6392280        0.1490570807        5.14%  4.80             0.26931E-02        5.2346    
 nebbfgs> steps:   1333    -168.6397462        0.8713646856E-01    5.15%  4.80             0.37912E-03        5.2346    
 nebbfgs> steps:   1334    -168.6418094        0.1428256452        5.42%  4.82             0.13512E-02        5.2346    
 nebbfgs> Increasing DNEB force constant to      5.391651441    
 nebbfgs> steps:   1335    -168.6413154        0.7610209640E-01    5.33%  4.81             0.44777E-03        5.3917    
 nebbfgs> steps:   1336    -168.6420467        0.7911530074E-01    5.43%  4.82             0.48362E-03        5.3917    
 nebbfgs> steps:   1337    -168.6442443        0.9959176258E-01    5.74%  4.85             0.15820E-02        5.3917    
 nebbfgs> steps:   1338    -168.6470645        0.1810605979        6.22%  4.89             0.25515E-02        5.3917    
 nebbfgs> steps:   1339    -168.6455258        0.1153997919        5.81%  4.86             0.19872E-02        5.3917    
 nebbfgs> Increasing DNEB force constant to      5.553400984    
 nebbfgs> steps:   1340    -168.6454142        0.1706529142        5.73%  4.85             0.52093E-03        5.5534    
 nebbfgs> steps:   1341    -168.6437047        0.2153690697        5.44%  4.84             0.12563E-02        5.5534    
 nebbfgs> steps:   1342    -168.5761362        0.6400934258        3.97%  4.68             0.13999E-01        5.5534    
 nebbfgs> steps:   1343    -168.6325586        0.2895089393        4.34%  4.78             0.94282E-02        5.5534    
 nebbfgs> steps:   1344    -168.6443922        0.2500471856        5.79%  4.85             0.61107E-02        5.5534    
 nebbfgs> Decreasing DNEB force constant to      5.391651441    
 nebbfgs> steps:   1345    -168.6389530        0.1717446789        4.72%  4.79             0.45769E-02        5.3917    
 nebbfgs> steps:   1346    -168.6379385        0.2726986497        4.80%  4.79             0.17244E-02        5.3917    
 nebbfgs> steps:   1347    -168.6393065        0.1597801584        4.70%  4.78             0.80098E-03        5.3917    
 nebbfgs> steps:   1348    -168.6353253        0.3520810471        5.00%  4.80             0.21126E-02        5.3917    
 nebbfgs> steps:   1349    -168.6394705        0.1525086735        4.73%  4.78             0.14956E-02        5.3917    
 nebbfgs> Decreasing DNEB force constant to      5.234613049    
 nebbfgs> steps:   1350    -168.6380235        0.2291693901        4.62%  4.78             0.10308E-02        5.2346    
 writeprofile> NEB profile was saved to file "neb.EofS.1350"
 nebbfgs> steps:   1351    -168.6390436        0.1262033029        4.63%  4.77             0.47230E-03        5.2346    
 nebbfgs> steps:   1352    -168.6384672        0.2348788069        4.75%  4.78             0.99651E-03        5.2346    
 nebbfgs> steps:   1353    -168.6393013        0.1046271179        4.65%  4.78             0.68248E-03        5.2346    
 nebbfgs> steps:   1354    -168.6391671        0.1431894799        4.62%  4.78             0.44291E-03        5.2346    
 nebbfgs> Decreasing DNEB force constant to      5.082148592    
 nebbfgs> steps:   1355    -168.6394540        0.8560199769E-01    4.64%  4.78             0.21485E-03        5.0821    
 nebbfgs> steps:   1356    -168.6397872        0.1178519265        4.68%  4.78             0.33442E-03        5.0821    
 nebbfgs> steps:   1357    -168.6399042        0.8369232633E-01    4.67%  4.78             0.16648E-03        5.0821    
 nebbfgs> steps:   1358    -168.6403755        0.9782584867E-01    4.69%  4.79             0.58786E-03        5.0821    
 nebbfgs> steps:   1359    -168.6409177        0.1096598846        4.73%  4.80             0.67504E-03        5.0821    
 nebbfgs> Decreasing DNEB force constant to      4.934124846    
 nebbfgs> steps:   1360    -168.6417335        0.1635079519        4.81%  4.81             0.14645E-02        4.9341    
 nebbfgs> steps:   1361    -168.6415995        0.8076852429E-01    4.77%  4.80             0.89674E-03        4.9341    
 nebbfgs> steps:   1362    -168.6417510        0.7017890103E-01    4.79%  4.80             0.22964E-03        4.9341    
 nebbfgs> steps:   1363    -168.6420680        0.7394064809E-01    4.83%  4.81             0.19302E-03        4.9341    
 nebbfgs> steps:   1364    -168.6449471        0.1162263082        5.19%  4.84             0.19488E-02        4.9341    
 nebbfgs> Increasing DNEB force constant to      5.082148592    
 nebbfgs> steps:   1365    -168.6460256        0.1804880451        5.38%  4.85             0.14325E-02        5.0821    
 nebbfgs> steps:   1366    -168.6446174        0.1581836052        5.15%  4.83             0.11772E-02        5.0821    
 nebbfgs> steps:   1367    -168.6403467        0.1987742234        4.64%  4.79             0.28067E-02        5.0821    
 nebbfgs> steps:   1368    -168.6381552        0.1532759766        4.38%  4.77             0.14312E-02        5.0821    
 nebbfgs> steps:   1369    -168.6366593        0.2341060390        4.42%  4.77             0.13378E-02        5.0821    
 nebbfgs> Decreasing DNEB force constant to      4.934124846    
 nebbfgs> steps:   1370    -168.6374286        0.1392541439        4.34%  4.76             0.63213E-03        4.9341    
 nebbfgs> steps:   1371    -168.6347131        0.3314582189        4.64%  4.79             0.23020E-02        4.9341    
 nebbfgs> steps:   1372    -168.6378223        0.1356851998        4.42%  4.76             0.16103E-02        4.9341    
 nebbfgs> steps:   1373    -168.6367990        0.1940621827        4.44%  4.76             0.95755E-03        4.9341    
 nebbfgs> steps:   1374    -168.6378219        0.1098515841        4.44%  4.76             0.41975E-03        4.9341    
 nebbfgs> Decreasing DNEB force constant to      4.790412472    
 nebbfgs> steps:   1375    -168.6375028        0.2251802648        4.58%  4.78             0.12335E-02        4.7904    
 writeprofile> NEB profile was saved to file "neb.EofS.1375"
 nebbfgs> steps:   1376    -168.6384839        0.1114588247        4.53%  4.77             0.72400E-03        4.7904    
 nebbfgs> steps:   1377    -168.6377509        0.1833683233        4.53%  4.77             0.80296E-03        4.7904    
 nebbfgs> steps:   1378    -168.6384936        0.9020657723E-01    4.53%  4.77             0.38880E-03        4.7904    
 nebbfgs> steps:   1379    -168.6388291        0.1517448683        4.58%  4.78             0.55200E-03        4.7904    
 nebbfgs> Decreasing DNEB force constant to      4.650885895    
 nebbfgs> steps:   1380    -168.6388827        0.7941688955E-01    4.56%  4.77             0.32924E-03        4.6509    
 nebbfgs> steps:   1381    -168.6389806        0.8636187628E-01    4.57%  4.78             0.25741E-03        4.6509    
 nebbfgs> steps:   1382    -168.6392589        0.7467377063E-01    4.59%  4.78             0.19285E-03        4.6509    
 nebbfgs> steps:   1383    -168.6423549        0.2057258927        5.32%  4.84             0.39398E-02        4.6509    
 nebbfgs> steps:   1384    -168.6410059        0.9439068440E-01    4.78%  4.80             0.25388E-02        4.6509    
 nebbfgs> Decreasing DNEB force constant to      4.515423199    
 nebbfgs> steps:   1385    -168.6411517        0.1548604254        4.87%  4.80             0.64057E-03        4.5154    
 nebbfgs> steps:   1386    -168.6411165        0.9270588402E-01    4.80%  4.80             0.34023E-03        4.5154    
 nebbfgs> steps:   1387    -168.6408485        0.1888286191        4.82%  4.80             0.73955E-03        4.5154    
 nebbfgs> steps:   1388    -168.6412919        0.1022764815        4.77%  4.80             0.53057E-03        4.5154    
 nebbfgs> steps:   1389    -168.6410115        0.1563602297        4.75%  4.80             0.58458E-03        4.5154    
 nebbfgs> Decreasing DNEB force constant to      4.383906019    
 nebbfgs> steps:   1390    -168.6412715        0.1131754537        4.71%  4.80             0.25637E-03        4.3839    
 nebbfgs> steps:   1391    -168.6403172        0.1882646007        4.63%  4.80             0.90271E-03        4.3839    
 nebbfgs> steps:   1392    -168.6413031        0.1138868502        4.61%  4.80             0.53021E-03        4.3839    
 nebbfgs> steps:   1393    -168.6403745        0.2019320513        4.63%  4.80             0.10396E-02        4.3839    
 nebbfgs> steps:   1394    -168.6413687        0.1173907977        4.58%  4.80             0.49997E-03        4.3839    
 nebbfgs> Decreasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1395    -168.6404659        0.1800958184        4.51%  4.80             0.88448E-03        4.2562    
 nebbfgs> steps:   1396    -168.6413694        0.9469485673E-01    4.52%  4.79             0.55734E-03        4.2562    
 nebbfgs> steps:   1397    -168.6409892        0.1751042989        4.61%  4.80             0.82057E-03        4.2562    
 nebbfgs> steps:   1398    -168.6415509        0.9315030726E-01    4.55%  4.80             0.45458E-03        4.2562    
 nebbfgs> steps:   1399    -168.6411875        0.1449357026        4.52%  4.80             0.59097E-03        4.2562    
 nebbfgs> Decreasing DNEB force constant to      4.132251879    
 nebbfgs> steps:   1400    -168.6416335        0.7257540411E-01    4.55%  4.80             0.36656E-03        4.1323    
 rwg> NEB coordinates were saved to xyz file "neb.1400.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1400"
 nebbfgs> steps:   1401    -168.6417728        0.1165804992        4.60%  4.80             0.41231E-03        4.1323    
 nebbfgs> steps:   1402    -168.6418529        0.6472045827E-01    4.58%  4.80             0.22054E-03        4.1323    
 nebbfgs> steps:   1403    -168.6419635        0.6742491306E-01    4.59%  4.80             0.17233E-03        4.1323    
 nebbfgs> steps:   1404    -168.6421392        0.6182660240E-01    4.61%  4.80             0.12158E-03        4.1323    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:   1405    -168.5367862         1.124726986       10.44%  5.46             0.32573E-01        4.2562    
 nebbfgs> steps:   1406    -168.6473728        0.1866335319        5.13%  4.86             0.29006E-01        4.2562    
 nebbfgs> steps:   1407    -168.6253809        0.3633551252        4.01%  4.72             0.80925E-02        4.2562    
 nebbfgs> steps:   1408    -168.6267847        0.2351337026        3.73%  4.69             0.21941E-02        4.2562    
 nebbfgs> steps:   1409    -168.6328768        0.2312243761        3.93%  4.73             0.28909E-02        4.2562    
 nebbfgs> Decreasing DNEB force constant to      4.132251879    
 nebbfgs> steps:   1410    -168.6304066        0.1283955544        3.67%  4.70             0.21387E-02        4.1323    
 nebbfgs> steps:   1411    -168.6345544        0.1471757314        3.90%  4.73             0.18289E-02        4.1323    
 nebbfgs> steps:   1412    -168.6372320        0.8223306695E-01    4.02%  4.75             0.11490E-02        4.1323    
 nebbfgs> steps:   1413    -168.4508945         1.554944807        8.05%  5.36             0.31655E-01        4.1323    
 nebbfgs> steps:   1414    -168.6416387        0.1880519821        4.30%  4.79             0.29093E-01        4.1323    
 nebbfgs> Decreasing DNEB force constant to      4.011895028    
 nebbfgs> steps:   1415    -168.6279321        0.2371660267        3.74%  4.70             0.53753E-02        4.0119    
 nebbfgs> steps:   1416    -168.6323980        0.1545811924        3.85%  4.71             0.11452E-02        4.0119    
 nebbfgs> steps:   1417    -168.6364314        0.3693799796        4.56%  4.82             0.64887E-02        4.0119    
 nebbfgs> steps:   1418    -168.6348295        0.1345520318        3.87%  4.73             0.55409E-02        4.0119    
 nebbfgs> steps:   1419    -168.6336152        0.2250512410        3.92%  4.73             0.11125E-02        4.0119    
 nebbfgs> Decreasing DNEB force constant to      3.895043717    
 nebbfgs> steps:   1420    -168.6349154        0.1000949070        3.88%  4.73             0.68615E-03        3.8950    
 nebbfgs> steps:   1421    -168.6336799        0.3243118508        4.15%  4.76             0.27526E-02        3.8950    
 nebbfgs> steps:   1422    -168.6365758        0.1135757614        3.98%  4.74             0.19297E-02        3.8950    
 nebbfgs> steps:   1423    -168.6363987        0.1222386639        4.01%  4.74             0.51056E-03        3.8950    
 nebbfgs> steps:   1424    -168.6372221        0.7239712849E-01    4.04%  4.74             0.36382E-03        3.8950    
 nebbfgs> Decreasing DNEB force constant to      3.781595842    
 nebbfgs> steps:   1425    -168.6392714        0.2033729622        4.28%  4.77             0.18763E-02        3.7816    
 writeprofile> NEB profile was saved to file "neb.EofS.1425"
 nebbfgs> steps:   1426    -168.6384526        0.9929863515E-01    4.15%  4.75             0.12165E-02        3.7816    
 nebbfgs> steps:   1427    -168.6381401        0.9160010016E-01    4.20%  4.75             0.42111E-03        3.7816    
 nebbfgs> steps:   1428    -168.6386608        0.7317854944E-01    4.23%  4.76             0.24838E-03        3.7816    
 nebbfgs> steps:   1429    -168.6410262        0.1456947722        4.47%  4.78             0.15164E-02        3.7816    
 nebbfgs> Decreasing DNEB force constant to      3.671452273    
 nebbfgs> steps:   1430    -168.6402320        0.9194099693E-01    4.43%  4.77             0.69952E-03        3.6715    
 nebbfgs> steps:   1431    -168.6402955        0.7249549257E-01    4.55%  4.77             0.45667E-03        3.6715    
 nebbfgs> steps:   1432    -168.6411345        0.6606401493E-01    4.67%  4.78             0.53069E-03        3.6715    
 nebbfgs> steps:   1433    -168.6336145        0.4127952945       10.56%  5.22             0.25078E-01        3.6715    
 nebbfgs> steps:   1434    -168.6490978        0.1552066559        5.24%  4.84             0.21340E-01        3.6715    
 nebbfgs> Decreasing DNEB force constant to      3.564516770    
 nebbfgs> steps:   1435    -168.5631890        0.8611338245        3.66%  4.67             0.12282E-01        3.5645    
 nebbfgs> steps:   1436    -168.6344728        0.1593654131        3.74%  4.72             0.54377E-02        3.5645    
 nebbfgs> steps:   1437    -168.6411452        0.1600248009        4.08%  4.76             0.33137E-02        3.5645    
 nebbfgs> steps:   1438    -168.6388355        0.7854448436E-01    3.88%  4.74             0.16538E-02        3.5645    
 nebbfgs> steps:   1439    -168.6412941        0.8123291857E-01    4.10%  4.76             0.11874E-02        3.5645    
 nebbfgs> Increasing DNEB force constant to      3.671452273    
 nebbfgs> steps:   1440    -168.6489879        0.1386626894        5.29%  4.85             0.49667E-02        3.6715    
 nebbfgs> steps:   1441    -168.6457323        0.1351199123        4.76%  4.80             0.24176E-02        3.6715    
 nebbfgs> steps:   1442    -168.6416802        0.8256469679E-01    4.15%  4.76             0.24551E-02        3.6715    
 nebbfgs> steps:   1443    -168.6443802        0.7774232962E-01    4.48%  4.79             0.14463E-02        3.6715    
 nebbfgs> steps:   1444    -168.6492833        0.1056670375        5.26%  4.84             0.32738E-02        3.6715    
 nebbfgs> Decreasing DNEB force constant to      3.564516770    
 nebbfgs> steps:   1445    -168.6477286        0.1051895875        4.94%  4.82             0.13514E-02        3.5645    
 nebbfgs> steps:   1446    -168.6457477        0.6240027069E-01    4.62%  4.80             0.13631E-02        3.5645    
 nebbfgs> steps:   1447    -168.6473413        0.5226517656E-01    4.84%  4.82             0.95267E-03        3.5645    
 nebbfgs> steps:   1448    -168.6550725        0.1742055602        6.61%  4.96             0.75570E-02        3.5645    
 nebbfgs> steps:   1449    -168.6500089        0.1414382021        5.13%  4.84             0.61332E-02        3.5645    
 nebbfgs> Decreasing DNEB force constant to      3.460695894    
 nebbfgs> steps:   1450    -168.5938949        0.6637375918        3.83%  4.67             0.11623E-01        3.4607    
 writeprofile> NEB profile was saved to file "neb.EofS.1450"
 nebbfgs> steps:   1451    -168.6351223        0.1674752404        3.85%  4.72             0.44608E-02        3.4607    
 nebbfgs> steps:   1452    -168.6432381        0.1844569771        4.34%  4.78             0.42788E-02        3.4607    
 nebbfgs> steps:   1453    -168.6390282        0.8315680154E-01    3.92%  4.74             0.27887E-02        3.4607    
 nebbfgs> steps:   1454    -168.6424813        0.9200302211E-01    4.19%  4.77             0.16416E-02        3.4607    
 nebbfgs> Decreasing DNEB force constant to      3.359898926    
 nebbfgs> steps:   1455    -168.6487573        0.1190155002        5.00%  4.83             0.38174E-02        3.3599    
 nebbfgs> steps:   1456    -168.6465902        0.1119515816        4.61%  4.81             0.15059E-02        3.3599    
 nebbfgs> steps:   1457    -168.6448742        0.5975026143E-01    4.35%  4.79             0.11360E-02        3.3599    
 nebbfgs> steps:   1458    -168.6464734        0.7573403468E-01    4.55%  4.80             0.93637E-03        3.3599    
 nebbfgs> steps:   1459    -168.6483911        0.6876886087E-01    4.81%  4.83             0.12051E-02        3.3599    
 nebbfgs> Increasing DNEB force constant to      3.460695894    
 nebbfgs> steps:   1460    -168.6505558        0.8578365354E-01    5.14%  4.85             0.15308E-02        3.4607    
 nebbfgs> steps:   1461    -168.6505381        0.7967998453E-01    5.06%  4.85             0.43553E-03        3.4607    
 nebbfgs> steps:   1462    -168.6505156        0.7646333459E-01    4.96%  4.85             0.63671E-03        3.4607    
 nebbfgs> steps:   1463    -168.6505313        0.6428545069E-01    4.90%  4.85             0.47917E-03        3.4607    
 nebbfgs> steps:   1464    -168.6517777        0.7593679985E-01    5.01%  4.86             0.11391E-02        3.4607    
 nebbfgs> Increasing DNEB force constant to      3.564516770    
 nebbfgs> steps:   1465    -168.6526720        0.7513449399E-01    5.13%  4.87             0.93341E-03        3.5645    
 nebbfgs> steps:   1466    -168.6540083        0.8045552928E-01    5.33%  4.88             0.13757E-02        3.5645    
 nebbfgs> steps:   1467    -168.6558555        0.8493040873E-01    5.63%  4.90             0.18794E-02        3.5645    
 nebbfgs> steps:   1468    -168.6579523        0.1358345649        6.07%  4.92             0.26901E-02        3.5645    
 nebbfgs> steps:   1469    -168.6558053        0.1281265665        5.75%  4.89             0.22536E-02        3.5645    
 nebbfgs> Increasing DNEB force constant to      3.671452273    
 nebbfgs> steps:   1470    -168.6529808        0.1185430208        5.27%  4.86             0.27250E-02        3.6715    
 nebbfgs> steps:   1471    -168.6506205        0.1018810610        4.91%  4.84             0.21368E-02        3.6715    
 nebbfgs> steps:   1472    -168.6505054        0.1131252298        4.88%  4.83             0.50307E-03        3.6715    
 nebbfgs> steps:   1473    -168.6504458        0.6228111921E-01    4.84%  4.83             0.22961E-03        3.6715    
 nebbfgs> steps:   1474    -168.6506466        0.2305868608        5.17%  4.86             0.24598E-02        3.6715    
 nebbfgs> Decreasing DNEB force constant to      3.564516770    
 nebbfgs> steps:   1475    -168.6509953        0.1004336997        4.90%  4.84             0.18107E-02        3.5645    
 writeprofile> NEB profile was saved to file "neb.EofS.1475"
 nebbfgs> steps:   1476    -168.6499084        0.1538332278        4.79%  4.83             0.76030E-03        3.5645    
 nebbfgs> steps:   1477    -168.6503265        0.9757339021E-01    4.78%  4.83             0.28981E-03        3.5645    
 nebbfgs> steps:   1478    -168.6481728        0.2535748043        4.95%  4.85             0.16126E-02        3.5645    
 nebbfgs> steps:   1479    -168.6504376        0.1038032230        4.78%  4.83             0.12302E-02        3.5645    
 nebbfgs> Decreasing DNEB force constant to      3.460695894    
 nebbfgs> steps:   1480    -168.6492204        0.1735296626        4.71%  4.83             0.82128E-03        3.4607    
 nebbfgs> steps:   1481    -168.6500928        0.9179542680E-01    4.72%  4.83             0.42155E-03        3.4607    
 nebbfgs> steps:   1482    -168.6491907        0.2003713133        4.82%  4.84             0.10662E-02        3.4607    
 nebbfgs> steps:   1483    -168.6502257        0.8673215533E-01    4.73%  4.83             0.74608E-03        3.4607    
 nebbfgs> steps:   1484    -168.6495465        0.1482330957        4.70%  4.83             0.61273E-03        3.4607    
 nebbfgs> Decreasing DNEB force constant to      3.359898926    
 nebbfgs> steps:   1485    -168.6500967        0.6749506151E-01    4.71%  4.83             0.35691E-03        3.3599    
 nebbfgs> steps:   1486    -168.6501402        0.1337242777        4.76%  4.83             0.52160E-03        3.3599    
 nebbfgs> steps:   1487    -168.6502247        0.5755615461E-01    4.72%  4.83             0.34437E-03        3.3599    
 nebbfgs> steps:   1488    -168.6501830        0.7009923147E-01    4.72%  4.83             0.18102E-03        3.3599    
 nebbfgs> steps:   1489    -168.6502676        0.4522864323E-01    4.73%  4.83             0.10085E-03        3.3599    
 nebbfgs> Decreasing DNEB force constant to      3.262037792    
 nebbfgs> steps:   1490    -168.6504040        0.5464695076E-01    4.75%  4.83             0.13113E-03        3.2620    
 nebbfgs> steps:   1491    -168.6505654        0.5765616468E-01    4.78%  4.84             0.15380E-03        3.2620    
 nebbfgs> steps:   1492    -168.6520670        0.1042661757        5.09%  4.87             0.17489E-02        3.2620    
 nebbfgs> steps:   1493    -168.6518527        0.1058675064        5.05%  4.87             0.48056E-03        3.2620    
 nebbfgs> steps:   1494    -168.6511492        0.8409341652E-01    4.91%  4.85             0.83419E-03        3.2620    
 nebbfgs> Decreasing DNEB force constant to      3.167026983    
 nebbfgs> steps:   1495    -168.6511386        0.5830090034E-01    4.91%  4.85             0.30589E-03        3.1670    
 nebbfgs> steps:   1496    -168.6516984        0.6756106425E-01    5.02%  4.86             0.61257E-03        3.1670    
 nebbfgs> steps:   1497    -168.6529327        0.7988452113E-01    5.31%  4.89             0.14980E-02        3.1670    
 nebbfgs> steps:   1498    -168.6538379        0.1092920583        5.55%  4.91             0.12993E-02        3.1670    
 nebbfgs> steps:   1499    -168.6532255        0.7627538278E-01    5.36%  4.89             0.96307E-03        3.1670    
 nebbfgs> Increasing DNEB force constant to      3.262037792    
 nebbfgs> steps:   1500    -168.6526422        0.1589452028        5.34%  4.89             0.93729E-03        3.2620    
 rwg> NEB coordinates were saved to xyz file "neb.1500.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1500"
 nebbfgs> steps:   1501    -168.6524138        0.1375839009        5.21%  4.88             0.66153E-03        3.2620    
 nebbfgs> steps:   1502    -168.6462216        0.2463816206        4.65%  4.82             0.31222E-02        3.2620    
 nebbfgs> steps:   1503    -168.6461420        0.1629589708        4.55%  4.79             0.16791E-02        3.2620    
 nebbfgs> steps:   1504    -168.6451571        0.2023648232        4.48%  4.79             0.15401E-02        3.2620    
 nebbfgs> Decreasing DNEB force constant to      3.167026983    
 nebbfgs> steps:   1505    -168.6451602        0.1083081837        4.46%  4.77             0.11220E-02        3.1670    
 nebbfgs> steps:   1506    -168.6453733        0.1936934426        4.44%  4.79             0.14773E-02        3.1670    
 nebbfgs> steps:   1507    -168.6461301        0.8657271452E-01    4.42%  4.78             0.82298E-03        3.1670    
 nebbfgs> steps:   1508    -168.6466063        0.1321140691        4.40%  4.79             0.77137E-03        3.1670    
 nebbfgs> steps:   1509    -168.6469508        0.7428973806E-01    4.39%  4.79             0.29857E-03        3.1670    
 nebbfgs> Decreasing DNEB force constant to      3.074783478    
 nebbfgs> steps:   1510    -168.6472302        0.1505757649        4.46%  4.80             0.99788E-03        3.0748    
 nebbfgs> steps:   1511    -168.6474272        0.7583930316E-01    4.41%  4.80             0.51171E-03        3.0748    
 nebbfgs> steps:   1512    -168.6475009        0.8247883701E-01    4.44%  4.80             0.35469E-03        3.0748    
 nebbfgs> steps:   1513    -168.6478019        0.7193260495E-01    4.48%  4.81             0.34910E-03        3.0748    
 nebbfgs> steps:   1514    -168.6467544        0.1956957739        5.87%  4.93             0.71980E-02        3.0748    
 nebbfgs> Decreasing DNEB force constant to      2.985226678    
 nebbfgs> steps:   1515    -168.6491672        0.7807528005E-01    4.69%  4.84             0.52943E-02        2.9852    
 nebbfgs> steps:   1516    -168.6456074        0.2326304478        4.54%  4.82             0.15404E-02        2.9852    
 nebbfgs> steps:   1517    -168.6482609        0.1200784224        4.51%  4.82             0.73831E-03        2.9852    
 nebbfgs> steps:   1518    -168.6476617        0.1565173953        4.49%  4.82             0.89523E-03        2.9852    
 nebbfgs> steps:   1519    -168.6471742        0.8400266258E-01    4.27%  4.79             0.15128E-02        2.9852    
 nebbfgs> Decreasing DNEB force constant to      2.898278328    
 nebbfgs> steps:   1520    -168.6478789        0.9873834326E-01    4.38%  4.81             0.85663E-03        2.8983    
 nebbfgs> steps:   1521    -168.6485343        0.6506100984E-01    4.49%  4.82             0.82669E-03        2.8983    
 nebbfgs> steps:   1522    -168.6407214        0.2714121170        6.19%  4.97             0.90257E-02        2.8983    
 nebbfgs> steps:   1523    -168.6485421        0.1508410314        4.65%  4.84             0.76551E-02        2.8983    
 nebbfgs> steps:   1524    -168.6368287        0.3864890098        4.24%  4.79             0.38786E-02        2.8983    
 nebbfgs> Decreasing DNEB force constant to      2.813862454    
 nebbfgs> steps:   1525    -168.6473316        0.1103032807        4.25%  4.80             0.16259E-02        2.8139    
 writeprofile> NEB profile was saved to file "neb.EofS.1525"
 nebbfgs> steps:   1526    -168.6464273        0.2319287255        4.83%  4.86             0.39774E-02        2.8139    
 nebbfgs> steps:   1527    -168.6482109        0.8089038567E-01    4.42%  4.81             0.27749E-02        2.8139    
 nebbfgs> steps:   1528    -168.6479515        0.1309470738        4.46%  4.82             0.63546E-03        2.8139    
 nebbfgs> steps:   1529    -168.6483037        0.6616397832E-01    4.43%  4.81             0.38803E-03        2.8139    
 nebbfgs> Decreasing DNEB force constant to      2.731905296    
 nebbfgs> steps:   1530    -168.6472571        0.1773971992        4.55%  4.83             0.12059E-02        2.7319    
 nebbfgs> steps:   1531    -168.6484863        0.6662280408E-01    4.46%  4.82             0.87263E-03        2.7319    
 nebbfgs> steps:   1532    -168.6484511        0.9944577511E-01    4.48%  4.82             0.41589E-03        2.7319    
 nebbfgs> steps:   1533    -168.6486051        0.5269716269E-01    4.47%  4.82             0.20936E-03        2.7319    
 nebbfgs> steps:   1534    -168.6486669        0.9170090056E-01    4.51%  4.83             0.39284E-03        2.7319    
 nebbfgs> Decreasing DNEB force constant to      2.652335238    
 nebbfgs> steps:   1535    -168.6487496        0.4931698729E-01    4.50%  4.82             0.23273E-03        2.6523    
 nebbfgs> steps:   1536    -168.6488435        0.5181135017E-01    4.51%  4.83             0.18727E-03        2.6523    
 nebbfgs> steps:   1537    -168.6490280        0.5682618405E-01    4.54%  4.83             0.28843E-03        2.6523    
 nebbfgs> steps:   1538    -168.6499316        0.1021751425        4.90%  4.88             0.23729E-02        2.6523    
 nebbfgs> steps:   1539    -168.6496100        0.9756193652E-01    4.68%  4.85             0.12332E-02        2.6523    
 nebbfgs> Decreasing DNEB force constant to      2.575082756    
 nebbfgs> steps:   1540    -168.6489144        0.8482738219E-01    4.54%  4.83             0.15364E-02        2.5751    
 nebbfgs> steps:   1541    -168.6488532        0.7219900951E-01    4.50%  4.83             0.37977E-03        2.5751    
 nebbfgs> steps:   1542    -168.6492641        0.4552771194E-01    4.55%  4.84             0.56258E-03        2.5751    
 nebbfgs> steps:   1543    -168.6432619        0.3421346870        5.14%  4.90             0.36595E-02        2.5751    
 nebbfgs> steps:   1544    -168.6493619        0.1096594016        4.59%  4.85             0.28085E-02        2.5751    
 nebbfgs> Decreasing DNEB force constant to      2.500080345    
 nebbfgs> steps:   1545    -168.6476548        0.1582942849        4.54%  4.82             0.22306E-02        2.5001    
 nebbfgs> steps:   1546    -168.6489449        0.9227873002E-01    4.56%  4.83             0.68537E-03        2.5001    
 nebbfgs> steps:   1547    -168.6484050        0.1778465577        4.70%  4.86             0.22402E-02        2.5001    
 nebbfgs> steps:   1548    -168.6491579        0.6040853193E-01    4.53%  4.83             0.18925E-02        2.5001    
 nebbfgs> steps:   1549    -168.6492034        0.9844550868E-01    4.55%  4.84             0.50224E-03        2.5001    
 nebbfgs> Decreasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1550    -168.6494032        0.5044958370E-01    4.56%  4.84             0.24196E-03        2.4273    
 writeprofile> NEB profile was saved to file "neb.EofS.1550"
 nebbfgs> steps:   1551    -168.6495459        0.8739941924E-01    4.61%  4.85             0.50995E-03        2.4273    
 nebbfgs> steps:   1552    -168.6495484        0.4431368837E-01    4.58%  4.84             0.27300E-03        2.4273    
 nebbfgs> steps:   1553    -168.6496325        0.4437143705E-01    4.59%  4.85             0.18312E-03        2.4273    
 nebbfgs> steps:   1554    -168.6498439        0.5418266917E-01    4.63%  4.86             0.50383E-03        2.4273    
 nebbfgs> Decreasing DNEB force constant to      2.356565506    
 nebbfgs> steps:   1555    -168.6502289        0.8511951217E-01    4.77%  4.87             0.10569E-02        2.3566    
 nebbfgs> steps:   1556    -168.6502009        0.5520694426E-01    4.73%  4.87             0.49398E-03        2.3566    
 nebbfgs> steps:   1557    -168.6503139        0.5451915735E-01    4.77%  4.87             0.22566E-03        2.3566    
 nebbfgs> steps:   1558    -168.6504524        0.5088003904E-01    4.82%  4.87             0.28253E-03        2.3566    
 nebbfgs> steps:   1559    -168.6508653        0.5765662536E-01    4.98%  4.88             0.90091E-03        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1560    -168.6512138        0.6494636994E-01    5.12%  4.89             0.70882E-03        2.4273    
 nebbfgs> steps:   1561    -168.6514801        0.5359289066E-01    5.18%  4.89             0.39479E-03        2.4273    
 nebbfgs> steps:   1562    -168.6523832        0.1142154190        5.61%  4.92             0.23707E-02        2.4273    
 nebbfgs> steps:   1563    -168.6517129        0.1051282605        5.19%  4.89             0.22180E-02        2.4273    
 nebbfgs> steps:   1564    -168.6513921        0.9598001748E-01    5.05%  4.88             0.92168E-03        2.4273    
 nebbfgs> Decreasing DNEB force constant to      2.356565506    
 nebbfgs> steps:   1565    -168.6512261        0.7557468773E-01    4.99%  4.88             0.55190E-03        2.3566    
 nebbfgs> steps:   1566    -168.6512037        0.8851273396E-01    5.06%  4.88             0.86405E-03        2.3566    
 nebbfgs> steps:   1567    -168.6512847        0.4328958810E-01    4.98%  4.88             0.61405E-03        2.3566    
 nebbfgs> steps:   1568    -168.6515210        0.5566387815E-01    5.03%  4.88             0.36027E-03        2.3566    
 nebbfgs> steps:   1569    -168.6516524        0.3845433373E-01    5.06%  4.88             0.22907E-03        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1570    -168.6523209        0.1239287966        5.52%  4.92             0.25507E-02        2.4273    
 nebbfgs> steps:   1571    -168.6521364        0.6816701733E-01    5.18%  4.89             0.18620E-02        2.4273    
 nebbfgs> steps:   1572    -168.6515416        0.1102666163        5.04%  4.88             0.82775E-03        2.4273    
 nebbfgs> steps:   1573    -168.6518681        0.6567503555E-01    5.06%  4.88             0.29035E-03        2.4273    
 nebbfgs> steps:   1574    -168.6506798        0.1714336234        5.33%  4.90             0.17302E-02        2.4273    
 nebbfgs> Increasing DNEB force constant to      2.500080345    
 nebbfgs> steps:   1575    -168.6519152        0.7756002243E-01    5.07%  4.89             0.14608E-02        2.5001    
 writeprofile> NEB profile was saved to file "neb.EofS.1575"
 nebbfgs> steps:   1576    -168.6511127        0.1368874594        4.96%  4.88             0.82221E-03        2.5001    
 nebbfgs> steps:   1577    -168.6516276        0.8235764691E-01    4.96%  4.88             0.33094E-03        2.5001    
 nebbfgs> steps:   1578    -168.6488806        0.2233994870        5.17%  4.89             0.16156E-02        2.5001    
 nebbfgs> steps:   1579    -168.6516271        0.8271330679E-01    4.99%  4.88             0.12063E-02        2.5001    
 nebbfgs> Decreasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1580    -168.6511129        0.1217202956        4.90%  4.88             0.71276E-03        2.4273    
 nebbfgs> steps:   1581    -168.6515142        0.6399405427E-01    4.92%  4.88             0.34463E-03        2.4273    
 nebbfgs> steps:   1582    -168.6510123        0.1371446543        5.03%  4.88             0.81989E-03        2.4273    
 nebbfgs> steps:   1583    -168.6515752        0.5977220694E-01    4.95%  4.88             0.56679E-03        2.4273    
 nebbfgs> steps:   1584    -168.6514204        0.9641864550E-01    4.92%  4.88             0.39806E-03        2.4273    
 nebbfgs> Decreasing DNEB force constant to      2.356565506    
 nebbfgs> steps:   1585    -168.6515828        0.4376391235E-01    4.93%  4.88             0.22499E-03        2.3566    
 nebbfgs> steps:   1586    -168.6516136        0.7909874690E-01    4.97%  4.88             0.28420E-03        2.3566    
 nebbfgs> steps:   1587    -168.6516439        0.3678293504E-01    4.95%  4.88             0.18481E-03        2.3566    
 nebbfgs> steps:   1588    -168.6516792        0.3565687669E-01    4.95%  4.88             0.66730E-04        2.3566    
 nebbfgs> steps:   1589    -168.6517758        0.4014273823E-01    4.97%  4.88             0.11295E-03        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1590    -168.6523655        0.5790889815E-01    5.09%  4.90             0.74209E-03        2.4273    
 nebbfgs> steps:   1591    -168.6528368        0.7804770459E-01    5.18%  4.91             0.69354E-03        2.4273    
 nebbfgs> steps:   1592    -168.6528058        0.5096337098E-01    5.17%  4.91             0.22485E-03        2.4273    
 nebbfgs> steps:   1593    -168.6529730        0.5075095655E-01    5.20%  4.91             0.30299E-03        2.4273    
 nebbfgs> steps:   1594    -168.6531343        0.4439744847E-01    5.23%  4.91             0.30825E-03        2.4273    
 nebbfgs> Increasing DNEB force constant to      2.500080345    
 nebbfgs> steps:   1595    -168.6536273        0.4922682822E-01    5.34%  4.92             0.82218E-03        2.5001    
 nebbfgs> steps:   1596    -168.6541507        0.6589496625E-01    5.46%  4.93             0.78941E-03        2.5001    
 nebbfgs> steps:   1597    -168.6545588        0.5527754699E-01    5.54%  4.93             0.63285E-03        2.5001    
 nebbfgs> steps:   1598    -168.6555968        0.7985693116E-01    5.78%  4.95             0.17457E-02        2.5001    
 nebbfgs> steps:   1599    -168.6553450        0.5747036146E-01    5.68%  4.94             0.53748E-03        2.5001    
 nebbfgs> Increasing DNEB force constant to      2.575082756    
 nebbfgs> steps:   1600    -168.6551786        0.5145888611E-01    5.62%  4.94             0.38381E-03        2.5751    
 rwg> NEB coordinates were saved to xyz file "neb.1600.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1600"
 nebbfgs> steps:   1601    -168.6551992        0.3796362230E-01    5.61%  4.94             0.18892E-03        2.5751    
 nebbfgs> steps:   1602    -168.6558782        0.8152971831E-01    5.71%  4.95             0.13003E-02        2.5751    
 nebbfgs> steps:   1603    -168.6556124        0.6220937652E-01    5.64%  4.94             0.51987E-03        2.5751    
 nebbfgs> steps:   1604    -168.6553528        0.5760539434E-01    5.59%  4.94             0.52446E-03        2.5751    
 nebbfgs> Increasing DNEB force constant to      2.652335238    
 nebbfgs> steps:   1605    -168.6553688        0.4668264800E-01    5.58%  4.94             0.14600E-03        2.6523    
 nebbfgs> steps:   1606    -168.6555950        0.6361207854E-01    5.58%  4.94             0.63220E-03        2.6523    
 nebbfgs> steps:   1607    -168.6555025        0.5529146191E-01    5.55%  4.94             0.32759E-03        2.6523    
 nebbfgs> steps:   1608    -168.6554035        0.6558989678E-01    5.49%  4.94             0.77136E-03        2.6523    
 nebbfgs> steps:   1609    -168.6554515        0.4470106536E-01    5.50%  4.94             0.22262E-03        2.6523    
 nebbfgs> Increasing DNEB force constant to      2.731905296    
 nebbfgs> steps:   1610    -168.6555938        0.4085597675E-01    5.53%  4.94             0.31031E-03        2.7319    
 nebbfgs> steps:   1611    -168.6557603        0.4596523935E-01    5.57%  4.95             0.32235E-03        2.7319    
 nebbfgs> steps:   1612    -168.6559327        0.3703101815E-01    5.59%  4.95             0.35571E-03        2.7319    
 nebbfgs> steps:   1613    -168.6562492        0.6362854482E-01    5.64%  4.96             0.74843E-03        2.7319    
 nebbfgs> steps:   1614    -168.6563304        0.5158304198E-01    5.64%  4.96             0.31598E-03        2.7319    
 nebbfgs> Increasing DNEB force constant to      2.813862454    
 nebbfgs> steps:   1615    -168.6564549        0.5323452987E-01    5.63%  4.96             0.64313E-03        2.8139    
 nebbfgs> steps:   1616    -168.6565103        0.5114929040E-01    5.62%  4.97             0.43078E-03        2.8139    
 nebbfgs> steps:   1617    -168.6566656        0.5789090203E-01    5.61%  4.97             0.12393E-02        2.8139    
 nebbfgs> steps:   1618    -168.6565812        0.7590029841E-01    5.61%  4.97             0.36610E-03        2.8139    
 nebbfgs> steps:   1619    -168.6565297        0.4538934160E-01    5.60%  4.97             0.24046E-03        2.8139    
 nebbfgs> Increasing DNEB force constant to      2.898278328    
 nebbfgs> steps:   1620    -168.6565450        0.5892305027E-01    5.59%  4.97             0.25616E-03        2.8983    
 nebbfgs> steps:   1621    -168.6565583        0.5007239556E-01    5.57%  4.97             0.37547E-03        2.8983    
 nebbfgs> steps:   1622    -168.6565516        0.9321054175E-01    5.47%  4.99             0.33818E-02        2.8983    
 nebbfgs> steps:   1623    -168.6565316        0.6661680028E-01    5.49%  4.98             0.20104E-02        2.8983    
 nebbfgs> steps:   1624    -168.6563076        0.1038071977        5.49%  4.97             0.14198E-02        2.8983    
 nebbfgs> Increasing DNEB force constant to      2.985226678    
 nebbfgs> steps:   1625    -168.6539756        0.1745357356        5.49%  4.94             0.56624E-02        2.9852    
 writeprofile> NEB profile was saved to file "neb.EofS.1625"
 nebbfgs> steps:   1626    -168.6536564        0.1730816769        5.39%  4.93             0.60196E-03        2.9852    
 nebbfgs> steps:   1627    -168.6497591        0.1926829974        4.85%  4.88             0.26853E-02        2.9852    
 nebbfgs> steps:   1628    -168.6458323        0.2074041310        4.61%  4.83             0.25929E-02        2.9852    
 nebbfgs> steps:   1629    -168.6413367        0.1728351859        4.90%  4.74             0.81712E-02        2.9852    
 nebbfgs> Decreasing DNEB force constant to      2.898278328    
 nebbfgs> steps:   1630    -168.6453294        0.1468897245        4.89%  4.76             0.18850E-02        2.8983    
 nebbfgs> steps:   1631    -168.6472152        0.1174782946        4.71%  4.77             0.16242E-02        2.8983    
 nebbfgs> steps:   1632    -168.6486461        0.9431357157E-01    4.56%  4.79             0.15401E-02        2.8983    
 nebbfgs> steps:   1633    -168.6513881        0.1291266301        4.64%  4.87             0.57818E-02        2.8983    
 nebbfgs> steps:   1634    -168.6498235        0.7276906057E-01    4.46%  4.81             0.44394E-02        2.8983    
 nebbfgs> Decreasing DNEB force constant to      2.813862454    
 nebbfgs> steps:   1635    -168.6498783        0.1296792193        4.46%  4.82             0.88384E-03        2.8139    
 nebbfgs> steps:   1636    -168.6501321        0.6279578728E-01    4.46%  4.82             0.37325E-03        2.8139    
 nebbfgs> steps:   1637    -168.6499728        0.1441033789        4.45%  4.83             0.12157E-02        2.8139    
 nebbfgs> steps:   1638    -168.6502854        0.6188481702E-01    4.46%  4.82             0.88931E-03        2.8139    
 nebbfgs> steps:   1639    -168.6502441        0.8426388823E-01    4.44%  4.82             0.35253E-03        2.8139    
 nebbfgs> Decreasing DNEB force constant to      2.731905296    
 nebbfgs> steps:   1640    -168.6503799        0.5575898611E-01    4.44%  4.82             0.20281E-03        2.7319    
 nebbfgs> steps:   1641    -168.6503375        0.1294846472        4.41%  4.84             0.13287E-02        2.7319    
 nebbfgs> steps:   1642    -168.6504639        0.6115127119E-01    4.42%  4.83             0.87774E-03        2.7319    
 nebbfgs> steps:   1643    -168.6503374        0.6990256253E-01    4.40%  4.83             0.33246E-03        2.7319    
 nebbfgs> steps:   1644    -168.6503831        0.5340587344E-01    4.39%  4.83             0.20800E-03        2.7319    
 nebbfgs> Decreasing DNEB force constant to      2.652335238    
 nebbfgs> steps:   1645    -168.6493035        0.1527954870        4.46%  4.87             0.32714E-02        2.6523    
 nebbfgs> steps:   1646    -168.6502370        0.6833767023E-01    4.32%  4.84             0.21535E-02        2.6523    
 nebbfgs> steps:   1647    -168.6498183        0.1010074048        4.29%  4.84             0.50735E-03        2.6523    
 nebbfgs> steps:   1648    -168.6500798        0.6244045815E-01    4.29%  4.84             0.34541E-03        2.6523    
 nebbfgs> steps:   1649    -168.6498418        0.1370699699        4.36%  4.85             0.81001E-03        2.6523    
 nebbfgs> Decreasing DNEB force constant to      2.575082756    
 nebbfgs> steps:   1650    -168.6501989        0.5808254095E-01    4.32%  4.84             0.63374E-03        2.5751    
 writeprofile> NEB profile was saved to file "neb.EofS.1650"
 nebbfgs> steps:   1651    -168.6500900        0.8428251206E-01    4.34%  4.84             0.32136E-03        2.5751    
 nebbfgs> steps:   1652    -168.6502248        0.4514565541E-01    4.35%  4.84             0.16630E-03        2.5751    
 nebbfgs> steps:   1653    -168.6503357        0.7425549168E-01    4.37%  4.84             0.27853E-03        2.5751    
 nebbfgs> steps:   1654    -168.6503306        0.4247358291E-01    4.37%  4.84             0.15763E-03        2.5751    
 nebbfgs> Decreasing DNEB force constant to      2.500080345    
 nebbfgs> steps:   1655    -168.6503579        0.4314942073E-01    4.39%  4.84             0.13400E-03        2.5001    
 nebbfgs> steps:   1656    -168.6504577        0.4677230493E-01    4.43%  4.85             0.18728E-03        2.5001    
 nebbfgs> steps:   1657    -168.6510892        0.6847399924E-01    4.76%  4.87             0.15431E-02        2.5001    
 nebbfgs> steps:   1658    -168.6513036        0.1053453495        4.98%  4.89             0.92664E-03        2.5001    
 nebbfgs> steps:   1659    -168.6510639        0.9870441040E-01    4.76%  4.87             0.98591E-03        2.5001    
 nebbfgs> Decreasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1660    -168.6489852        0.1252614734        4.19%  4.82             0.27104E-02        2.4273    
 nebbfgs> steps:   1661    -168.6491348        0.7775875803E-01    4.13%  4.82             0.37344E-03        2.4273    
 nebbfgs> steps:   1662    -168.6461513        0.2593078511        4.58%  4.85             0.25152E-02        2.4273    
 nebbfgs> steps:   1663    -168.6495274        0.8087832242E-01    4.25%  4.83             0.18389E-02        2.4273    
 nebbfgs> steps:   1664    -168.6492639        0.1097877096        4.23%  4.83             0.46852E-03        2.4273    
 nebbfgs> Decreasing DNEB force constant to      2.356565506    
 nebbfgs> steps:   1665    -168.6495580        0.5077246050E-01    4.24%  4.83             0.26340E-03        2.3566    
 nebbfgs> steps:   1666    -168.6495723        0.1149789306        4.35%  4.84             0.66788E-03        2.3566    
 nebbfgs> steps:   1667    -168.6497144        0.5342354568E-01    4.28%  4.83             0.39271E-03        2.3566    
 nebbfgs> steps:   1668    -168.6497348        0.5319424807E-01    4.29%  4.83             0.17824E-03        2.3566    
 nebbfgs> steps:   1669    -168.6498495        0.4587733713E-01    4.32%  4.84             0.21235E-03        2.3566    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:   1670    -168.6486994        0.1587531723        5.37%  4.95             0.65712E-02        2.4273    
 nebbfgs> steps:   1671    -168.6506394        0.9511846460E-01    4.55%  4.86             0.50924E-02        2.4273    
 nebbfgs> steps:   1672    -168.6404596        0.3443372004        4.04%  4.80             0.42155E-02        2.4273    
 nebbfgs> steps:   1673    -168.6489720        0.1040254928        4.11%  4.81             0.16047E-02        2.4273    
 nebbfgs> steps:   1674    -168.6495790        0.1523956522        4.48%  4.85             0.27997E-02        2.4273    
 nebbfgs> Decreasing DNEB force constant to      2.356565506    
 nebbfgs> steps:   1675    -168.6495001        0.6604832672E-01    4.13%  4.82             0.20960E-02        2.3566    
 writeprofile> NEB profile was saved to file "neb.EofS.1675"
 nebbfgs> steps:   1676    -168.6497000        0.9885125008E-01    4.22%  4.83             0.73031E-03        2.3566    
 nebbfgs> steps:   1677    -168.6499552        0.4622041023E-01    4.24%  4.83             0.30047E-03        2.3566    
 nebbfgs> steps:   1678    -168.6495027        0.1455530100        4.49%  4.86             0.15569E-02        2.3566    
 nebbfgs> steps:   1679    -168.6500667        0.6150315413E-01    4.33%  4.84             0.10674E-02        2.3566    
 nebbfgs> Decreasing DNEB force constant to      2.287927676    
 nebbfgs> steps:   1680    -168.6498541        0.9058234929E-01    4.34%  4.84             0.35443E-03        2.2879    
 nebbfgs> steps:   1681    -168.6500646        0.4093275973E-01    4.34%  4.84             0.21569E-03        2.2879    
 nebbfgs> steps:   1682    -168.6501005        0.9063817478E-01    4.40%  4.85             0.44548E-03        2.2879    
 nebbfgs> steps:   1683    -168.6501358        0.4251993657E-01    4.37%  4.84             0.28683E-03        2.2879    
 nebbfgs> steps:   1684    -168.6501490        0.4081698749E-01    4.39%  4.84             0.10927E-03        2.2879    
 nebbfgs> Decreasing DNEB force constant to      2.221289006    
 nebbfgs> steps:   1685    -168.6502089        0.4111878200E-01    4.42%  4.85             0.17431E-03        2.2213    
 nebbfgs> steps:   1686    -168.6504244        0.1144166025        5.15%  4.91             0.36302E-02        2.2213    
 nebbfgs> steps:   1687    -168.6505594        0.9422026008E-01    4.67%  4.87             0.24111E-02        2.2213    
 nebbfgs> steps:   1688    -168.6492359        0.9507216002E-01    4.12%  4.82             0.32185E-02        2.2213    
 nebbfgs> steps:   1689    -168.6493448        0.7230556259E-01    4.10%  4.82             0.42947E-03        2.2213    
 nebbfgs> Decreasing DNEB force constant to      2.156591268    
 nebbfgs> steps:   1690    -168.6499120        0.5362101912E-01    4.22%  4.83             0.98135E-03        2.1566    
 nebbfgs> steps:   1691    -168.5180688        0.7923275032       12.81%  5.68             0.40693E-01        2.1566    
 nebbfgs> steps:   1692    -168.6496078        0.2262536493        4.61%  4.87             0.38780E-01        2.1566    
 nebbfgs> steps:   1693    -168.4698425         1.433910138        4.32%  4.73             0.12736E-01        2.1566    
 nebbfgs> steps:   1694    -168.6496103        0.9111763661E-01    4.28%  4.79             0.88212E-02        2.1566    
 nebbfgs> Decreasing DNEB force constant to      2.093777930    
 nebbfgs> steps:   1695    -168.6524954        0.8489073719E-01    4.35%  4.85             0.37746E-02        2.0938    
 nebbfgs> steps:   1696    -168.6519425        0.6204568996E-01    4.19%  4.83             0.10393E-02        2.0938    
 nebbfgs> steps:   1697    -168.6523402        0.3820017767E-01    4.27%  4.84             0.60834E-03        2.0938    
 nebbfgs> steps:   1698    -168.5003465         1.132874791       11.44%  5.57             0.35381E-01        2.0938    
 nebbfgs> steps:   1699    -168.6541016        0.1029879651        4.66%  4.88             0.33311E-01        2.0938    
 nebbfgs> Decreasing DNEB force constant to      2.032794106    
 nebbfgs> steps:   1700    -168.6472245        0.1670770386        4.20%  4.80             0.49366E-02        2.0328    
 rwg> NEB coordinates were saved to xyz file "neb.1700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1700"
 nebbfgs> steps:   1701    -168.6491370        0.1087332965        4.19%  4.80             0.80381E-03        2.0328    
 nebbfgs> steps:   1702    -168.6512548        0.7530872656E-01    4.14%  4.83             0.16417E-02        2.0328    
 nebbfgs> steps:   1703    -168.6515439        0.5706544773E-01    4.17%  4.83             0.39573E-03        2.0328    
 nebbfgs> steps:   1704    -168.6528781        0.1062104668        4.53%  4.87             0.20048E-02        2.0328    
 nebbfgs> Decreasing DNEB force constant to      1.973586511    
 nebbfgs> steps:   1705    -168.6518846        0.6872702054E-01    4.24%  4.84             0.14441E-02        1.9736    
 nebbfgs> steps:   1706    -168.6517833        0.6317759424E-01    4.21%  4.84             0.38227E-03        1.9736    
 nebbfgs> steps:   1707    -168.6520451        0.3678961481E-01    4.25%  4.84             0.27312E-03        1.9736    
 nebbfgs> steps:   1708    -168.6487348        0.2823264081        5.04%  4.92             0.41383E-02        1.9736    
 nebbfgs> steps:   1709    -168.6525302        0.7715544572E-01    4.38%  4.86             0.35016E-02        1.9736    
 nebbfgs> Decreasing DNEB force constant to      1.916103409    
 nebbfgs> steps:   1710    -168.6509333        0.1087094052        4.18%  4.83             0.13148E-02        1.9161    
 nebbfgs> steps:   1711    -168.6516425        0.6143356717E-01    4.21%  4.84             0.41080E-03        1.9161    
 nebbfgs> steps:   1712    -168.6499627        0.2414237183        4.70%  4.89             0.28483E-02        1.9161    
 nebbfgs> steps:   1713    -168.6520677        0.6193804289E-01    4.29%  4.85             0.23291E-02        1.9161    
 nebbfgs> steps:   1714    -168.6518706        0.7435029353E-01    4.27%  4.85             0.32661E-03        1.9161    
 nebbfgs> Decreasing DNEB force constant to      1.860294572    
 nebbfgs> steps:   1715    -168.6520282        0.3548574302E-01    4.28%  4.85             0.18278E-03        1.8603    
 nebbfgs> steps:   1716    -168.6523005        0.9577413964E-01    4.40%  4.86             0.67874E-03        1.8603    
 nebbfgs> steps:   1717    -168.6522039        0.4256007808E-01    4.32%  4.85             0.45782E-03        1.8603    
 nebbfgs> steps:   1718    -168.6522024        0.3766108859E-01    4.33%  4.85             0.11109E-03        1.8603    
 nebbfgs> steps:   1719    -168.6523258        0.3873988198E-01    4.37%  4.86             0.18400E-03        1.8603    
 nebbfgs> Decreasing DNEB force constant to      1.806111235    
 nebbfgs> steps:   1720    -168.6535420        0.7832951057E-01    4.87%  4.90             0.24395E-02        1.8061    
 nebbfgs> steps:   1721    -168.6528169        0.7913592974E-01    4.58%  4.88             0.13690E-02        1.8061    
 nebbfgs> steps:   1722    -168.6518806        0.5717312754E-01    4.28%  4.85             0.14817E-02        1.8061    
 nebbfgs> steps:   1723    -168.6522258        0.4794085863E-01    4.35%  4.86             0.47864E-03        1.8061    
 nebbfgs> steps:   1724    -168.6527951        0.5578423978E-01    4.53%  4.87             0.88131E-03        1.8061    
 nebbfgs> Decreasing DNEB force constant to      1.753506053    
 nebbfgs> steps:   1725    -168.6528864        0.3672469368E-01    4.58%  4.88             0.29107E-03        1.7535    
 writeprofile> NEB profile was saved to file "neb.EofS.1725"
 nebbfgs> steps:   1726    -168.6527353        0.1373056117        5.20%  4.93             0.29880E-02        1.7535    
 nebbfgs> steps:   1727    -168.6528372        0.8143389080E-01    4.67%  4.89             0.24220E-02        1.7535    
 nebbfgs> steps:   1728    -168.6512720        0.1308626954        4.39%  4.86             0.15633E-02        1.7535    
 nebbfgs> steps:   1729    -168.6516539        0.8858362281E-01    4.33%  4.85             0.44140E-03        1.7535    
 nebbfgs> Decreasing DNEB force constant to      1.702433061    
 nebbfgs> steps:   1730    -168.6518035        0.8752345267E-01    4.39%  4.86             0.57327E-03        1.7024    
 nebbfgs> steps:   1731    -168.6515402        0.4371985301E-01    4.26%  4.85             0.70348E-03        1.7024    
 nebbfgs> steps:   1732    -168.6519020        0.4765967743E-01    4.35%  4.85             0.50236E-03        1.7024    
 nebbfgs> steps:   1733    -168.6524836        0.3744985551E-01    4.53%  4.87             0.87444E-03        1.7024    
 nebbfgs> steps:   1734    -168.6518423        0.1517033482        6.58%  5.06             0.89495E-02        1.7024    
 nebbfgs> Decreasing DNEB force constant to      1.652847632    
 nebbfgs> steps:   1735    -168.6531348        0.1065759493        4.79%  4.90             0.75215E-02        1.6528    
 nebbfgs> steps:   1736    -168.6350902        0.3807422965        4.02%  4.76             0.77248E-02        1.6528    
 nebbfgs> steps:   1737    -168.6489579        0.7998041614E-01    4.12%  4.80             0.27556E-02        1.6528    
 nebbfgs> steps:   1738    -168.6525234        0.1284321112        4.77%  4.90             0.50898E-02        1.6528    
 nebbfgs> steps:   1739    -168.6510695        0.6685955334E-01    4.19%  4.83             0.32575E-02        1.6528    
 nebbfgs> Decreasing DNEB force constant to      1.604706439    
 nebbfgs> steps:   1740    -168.6506569        0.1314914606        4.22%  4.84             0.84628E-03        1.6047    
 nebbfgs> steps:   1741    -168.6514519        0.4434017674E-01    4.20%  4.84             0.48027E-03        1.6047    
 nebbfgs> steps:   1742    -168.6507195        0.1808258936        4.55%  4.88             0.19486E-02        1.6047    
 nebbfgs> steps:   1743    -168.6519111        0.5539279332E-01    4.32%  4.85             0.13145E-02        1.6047    
 nebbfgs> steps:   1744    -168.6518843        0.5187220808E-01    4.31%  4.85             0.23907E-03        1.6047    
 nebbfgs> Decreasing DNEB force constant to      1.557967417    
 nebbfgs> steps:   1745    -168.6521001        0.3377776433E-01    4.36%  4.86             0.26887E-03        1.5580    
 nebbfgs> steps:   1746    -167.8125695         3.813315580       13.89%  5.93             0.46937E-01        1.5580    
 nebbfgs> steps:   1747    -168.6528671        0.9117198627E-01    4.56%  4.88             0.45779E-01        1.5580    
 nebbfgs> steps:   1748    -168.6509091        0.8602028182E-01    4.21%  4.84             0.19802E-02        1.5580    
 nebbfgs> steps:   1749    -168.6517772        0.4836336700E-01    4.32%  4.86             0.62259E-03        1.5580    
 nebbfgs> Increasing DNEB force constant to      1.604706439    
 nebbfgs> steps:   1750    -167.7957789         3.169967121       13.33%  5.89             0.45891E-01        1.6047    
 writeprofile> NEB profile was saved to file "neb.EofS.1750"
 nebbfgs> steps:   1751    -168.6530074        0.8278335633E-01    4.47%  4.87             0.44928E-01        1.6047    
 nebbfgs> steps:   1752    -168.6502383        0.9279681598E-01    4.18%  4.84             0.17590E-02        1.6047    
 nebbfgs> steps:   1753    -168.6513257        0.5684018354E-01    4.26%  4.85             0.55320E-03        1.6047    
 nebbfgs> steps:   1754    -168.6422358        0.4484134640        5.46%  4.97             0.64771E-02        1.6047    
 nebbfgs> Decreasing DNEB force constant to      1.557967417    
 nebbfgs> steps:   1755    -168.6522336        0.6421102816E-01    4.36%  4.86             0.58518E-02        1.5580    
 nebbfgs> steps:   1756    -168.6513362        0.7216831353E-01    4.27%  4.85             0.67466E-03        1.5580    
 nebbfgs> steps:   1757    -168.6517315        0.3530735475E-01    4.30%  4.85             0.26518E-03        1.5580    
 nebbfgs> steps:   1758    -168.6518754        0.1714112876        4.57%  4.89             0.18915E-02        1.5580    
 nebbfgs> steps:   1759    -168.6522465        0.5598702996E-01    4.36%  4.86             0.14476E-02        1.5580    
 nebbfgs> Decreasing DNEB force constant to      1.512589725    
 nebbfgs> steps:   1760    -168.6517771        0.4613708914E-01    4.31%  4.86             0.36393E-03        1.5126    
 nebbfgs> steps:   1761    -168.6521158        0.3299185083E-01    4.35%  4.86             0.23615E-03        1.5126    
 nebbfgs> steps:   1762    -168.6526245        0.5393002946E-01    4.42%  4.87             0.42668E-03        1.5126    
 nebbfgs> steps:   1763    -168.6525228        0.3703384761E-01    4.41%  4.87             0.11082E-03        1.5126    
 nebbfgs> steps:   1764    -168.6525437        0.4580298248E-01    4.44%  4.87             0.24857E-03        1.5126    
 nebbfgs> Decreasing DNEB force constant to      1.468533713    
 nebbfgs> steps:   1765    -168.6526600        0.3042641627E-01    4.44%  4.87             0.86937E-04        1.4685    
 nebbfgs> steps:   1766    -168.6532513        0.7404379338E-01    4.55%  4.88             0.64219E-03        1.4685    
 nebbfgs> steps:   1767    -168.6529341        0.3769141170E-01    4.49%  4.88             0.38548E-03        1.4685    
 nebbfgs> steps:   1768    -168.6528380        0.2932618062E-01    4.50%  4.88             0.11438E-03        1.4685    
 nebbfgs> steps:   1769    -168.6528967        0.3312805307E-01    4.53%  4.88             0.21566E-03        1.4685    
 nebbfgs> Decreasing DNEB force constant to      1.425760887    
 nebbfgs> steps:   1770    -168.6533255        0.5567977942E-01    4.83%  4.91             0.16735E-02        1.4258    
 nebbfgs> steps:   1771    -168.6532612        0.6339394988E-01    4.84%  4.91             0.38603E-03        1.4258    
 nebbfgs> steps:   1772    -168.6528804        0.6553623767E-01    4.67%  4.89             0.81995E-03        1.4258    
 nebbfgs> steps:   1773    -168.6527234        0.6084171543E-01    4.60%  4.89             0.45784E-03        1.4258    
 nebbfgs> steps:   1774    -168.6527684        0.4011448502E-01    4.58%  4.88             0.17202E-03        1.4258    
 nebbfgs> Decreasing DNEB force constant to      1.384233871    
 nebbfgs> steps:   1775    -168.6523870        0.1163077904        4.76%  4.90             0.99685E-03        1.3842    
 writeprofile> NEB profile was saved to file "neb.EofS.1775"
 nebbfgs> steps:   1776    -168.6528492        0.4092270912E-01    4.62%  4.89             0.76394E-03        1.3842    
 nebbfgs> steps:   1777    -168.6527460        0.6034377403E-01    4.63%  4.89             0.30555E-03        1.3842    
 nebbfgs> steps:   1778    -168.6528479        0.2831344583E-01    4.63%  4.89             0.17381E-03        1.3842    
 nebbfgs> steps:   1779    -168.6529084        0.5565595122E-01    4.68%  4.89             0.29580E-03        1.3842    
 nebbfgs> Decreasing DNEB force constant to      1.343916379    
 nebbfgs> steps:   1780    -168.6529050        0.2816686476E-01    4.66%  4.89             0.17044E-03        1.3439    
 nebbfgs> steps:   1781    -168.6529109        0.2979376173E-01    4.67%  4.89             0.12206E-03        1.3439    
 nebbfgs> steps:   1782    -168.6529561        0.3041640879E-01    4.71%  4.90             0.17876E-03        1.3439    
 nebbfgs> steps:   1783    -168.6531520        0.7298078248E-01    5.27%  4.95             0.30460E-02        1.3439    
 nebbfgs> steps:   1784    -168.6531012        0.6075604035E-01    4.92%  4.92             0.16847E-02        1.3439    
 nebbfgs> Decreasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1785    -168.6526855        0.5066282968E-01    4.59%  4.89             0.17084E-02        1.3048    
 nebbfgs> steps:   1786    -168.6526673        0.5749763921E-01    4.60%  4.89             0.32876E-03        1.3048    
 nebbfgs> steps:   1787    -168.6527681        0.2828991684E-01    4.62%  4.89             0.17043E-03        1.3048    
 nebbfgs> steps:   1788    -168.6487220        0.2492906749        5.09%  4.94             0.27479E-02        1.3048    
 nebbfgs> steps:   1789    -168.6528296        0.5211162486E-01    4.70%  4.90             0.23279E-02        1.3048    
 nebbfgs> Decreasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1790    -168.6526139        0.5377282519E-01    4.62%  4.89             0.54233E-03        1.2668    
 nebbfgs> steps:   1791    -168.6527468        0.2665729929E-01    4.65%  4.89             0.22725E-03        1.2668    
 nebbfgs> steps:   1792    -168.6506779        0.1883452016        4.96%  4.93             0.19679E-02        1.2668    
 nebbfgs> steps:   1793    -168.6528148        0.4936312148E-01    4.71%  4.90             0.16139E-02        1.2668    
 nebbfgs> steps:   1794    -168.6526139        0.4941530778E-01    4.65%  4.89             0.46012E-03        1.2668    
 nebbfgs> Decreasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1795    -168.6527430        0.2467305376E-01    4.68%  4.90             0.22601E-03        1.2299    
 nebbfgs> steps:   1796    -168.6526707        0.8575392907E-01    4.80%  4.91             0.81697E-03        1.2299    
 nebbfgs> steps:   1797    -168.6528052        0.3670721276E-01    4.72%  4.90             0.58345E-03        1.2299    
 nebbfgs> steps:   1798    -168.6527779        0.2870607893E-01    4.71%  4.90             0.11651E-03        1.2299    
 nebbfgs> steps:   1799    -168.6528143        0.2451691196E-01    4.72%  4.90             0.10118E-03        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1800    -168.6528706        0.9529023552E-01    5.12%  4.95             0.24059E-02        1.2668    
 rwg> NEB coordinates were saved to xyz file "neb.1800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1800"
 nebbfgs> steps:   1801    -168.6529570        0.5284090730E-01    4.85%  4.92             0.16063E-02        1.2668    
 nebbfgs> steps:   1802    -168.6520968        0.8844309311E-01    4.61%  4.89             0.14108E-02        1.2668    
 nebbfgs> steps:   1803    -168.6522961        0.6243045565E-01    4.59%  4.89             0.24241E-03        1.2668    
 nebbfgs> steps:   1804    -168.6523298        0.8699696950E-01    4.73%  4.90             0.91178E-03        1.2668    
 nebbfgs> Decreasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1805    -168.6522900        0.3552342603E-01    4.57%  4.89             0.93034E-03        1.2299    
 nebbfgs> steps:   1806    -168.6524514        0.4727373320E-01    4.64%  4.90             0.46342E-03        1.2299    
 nebbfgs> steps:   1807    -168.6525728        0.2772880786E-01    4.67%  4.90             0.24842E-03        1.2299    
 nebbfgs> steps:   1808    -168.6439940        0.3379785835        5.49%  5.00             0.54502E-02        1.2299    
 nebbfgs> steps:   1809    -168.6527033        0.5511141868E-01    4.77%  4.91             0.47644E-02        1.2299    
 nebbfgs> Decreasing DNEB force constant to      1.194052297    
 nebbfgs> steps:   1810    -168.6522509        0.6271753040E-01    4.61%  4.89             0.10099E-02        1.1941    
 nebbfgs> steps:   1811    -168.6524233        0.3890433927E-01    4.64%  4.90             0.21485E-03        1.1941    
 nebbfgs> steps:   1812    -168.6490698        0.2376677191        5.08%  4.94             0.27521E-02        1.1941    
 nebbfgs> steps:   1813    -168.6525192        0.4516500078E-01    4.70%  4.90             0.23823E-02        1.1941    
 nebbfgs> steps:   1814    -168.6523979        0.4487021777E-01    4.67%  4.90             0.30566E-03        1.1941    
 nebbfgs> Decreasing DNEB force constant to      1.159274074    
 nebbfgs> steps:   1815    -168.6524857        0.2392414280E-01    4.69%  4.90             0.16334E-03        1.1593    
 nebbfgs> steps:   1816    -168.6524904        0.7204003769E-01    4.80%  4.91             0.67457E-03        1.1593    
 nebbfgs> steps:   1817    -168.6525375        0.3497575061E-01    4.73%  4.91             0.45385E-03        1.1593    
 nebbfgs> steps:   1818    -168.6524738        0.3437949438E-01    4.72%  4.90             0.14671E-03        1.1593    
 nebbfgs> steps:   1819    -168.6525180        0.2392872627E-01    4.73%  4.91             0.88003E-04        1.1593    
 nebbfgs> Decreasing DNEB force constant to      1.125508810    
 nebbfgs> steps:   1820    -168.6526020        0.5295852990E-01    4.80%  4.91             0.42301E-03        1.1255    
 nebbfgs> steps:   1821    -168.6525685        0.3127046852E-01    4.76%  4.91             0.22719E-03        1.1255    
 nebbfgs> steps:   1822    -168.6525412        0.2300781569E-01    4.76%  4.91             0.10654E-03        1.1255    
 nebbfgs> steps:   1823    -168.6525524        0.2657144999E-01    4.78%  4.91             0.18382E-03        1.1255    
 nebbfgs> steps:   1824    -168.6525942        0.3436917169E-01    4.86%  4.93             0.88040E-03        1.1255    
 nebbfgs> Increasing DNEB force constant to      1.159274074    
 nebbfgs> steps:   1825    -168.6525451        0.5253046113E-01    5.03%  4.95             0.16614E-02        1.1593    
 writeprofile> NEB profile was saved to file "neb.EofS.1825"
 nebbfgs> steps:   1826    -168.6525451        0.3468248181E-01    5.01%  4.94             0.23245E-03        1.1593    
 nebbfgs> steps:   1827    -168.6524436        0.4966870995E-01    5.08%  4.95             0.63041E-03        1.1593    
 nebbfgs> steps:   1828    -168.6523768        0.4249842721E-01    5.09%  4.95             0.21373E-03        1.1593    
 nebbfgs> steps:   1829    -168.6510446        0.8508931406E-01    5.45%  4.95             0.30081E-02        1.1593    
 nebbfgs> Increasing DNEB force constant to      1.194052297    
 nebbfgs> steps:   1830    -168.6517355        0.4699535756E-01    5.21%  4.94             0.15685E-02        1.1941    
 nebbfgs> steps:   1831    -168.6519027        0.7248979720E-01    5.02%  4.94             0.15618E-02        1.1941    
 nebbfgs> steps:   1832    -168.6519283        0.4597432133E-01    5.03%  4.94             0.33146E-03        1.1941    
 nebbfgs> steps:   1833    -168.6518681        0.5577840630E-01    4.97%  4.93             0.47677E-03        1.1941    
 nebbfgs> steps:   1834    -168.6519364        0.2830295458E-01    4.97%  4.93             0.13401E-03        1.1941    
 nebbfgs> Increasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1835    -168.6518368        0.5645348100E-01    5.02%  4.94             0.49749E-03        1.2299    
 nebbfgs> steps:   1836    -168.6518836        0.2947527082E-01    4.99%  4.94             0.21261E-03        1.2299    
 nebbfgs> steps:   1837    -168.6518395        0.3904585549E-01    5.00%  4.94             0.13389E-03        1.2299    
 nebbfgs> steps:   1838    -168.6518549        0.2184519949E-01    5.00%  4.94             0.87877E-04        1.2299    
 nebbfgs> steps:   1839    -168.6518232        0.3941895920E-01    5.03%  4.94             0.26773E-03        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1840    -168.6518163        0.2845654431E-01    5.02%  4.94             0.54460E-04        1.2668    
 nebbfgs> steps:   1841    -168.6516898        0.3821857355E-01    5.02%  4.94             0.30094E-03        1.2668    
 nebbfgs> steps:   1842    -168.6516377        0.3365137466E-01    5.02%  4.94             0.23587E-03        1.2668    
 nebbfgs> steps:   1843    -168.6510503        0.5504979528E-01    5.15%  4.96             0.22749E-02        1.2668    
 nebbfgs> steps:   1844    -168.6511036        0.3661854874E-01    5.09%  4.96             0.47364E-03        1.2668    
 nebbfgs> Decreasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1845    -168.6512423        0.7041121046E-01    4.94%  4.94             0.23417E-02        1.2299    
 nebbfgs> steps:   1846    -168.6513389        0.4472279374E-01    4.94%  4.94             0.28506E-03        1.2299    
 nebbfgs> steps:   1847    -168.6459690        0.2374980263        5.30%  4.99             0.58822E-02        1.2299    
 nebbfgs> steps:   1848    -168.6510637        0.4610745808E-01    4.94%  4.94             0.50765E-02        1.2299    
 nebbfgs> steps:   1849    -168.6508420        0.6292153186E-01    4.97%  4.94             0.44446E-03        1.2299    
 nebbfgs> Decreasing DNEB force constant to      1.194052297    
 nebbfgs> steps:   1850    -168.6509524        0.3403817029E-01    4.97%  4.94             0.15710E-03        1.1941    
 writeprofile> NEB profile was saved to file "neb.EofS.1850"
 nebbfgs> steps:   1851    -168.6507017        0.6306540034E-01    5.03%  4.95             0.68375E-03        1.1941    
 nebbfgs> steps:   1852    -168.6508298        0.3229489378E-01    5.02%  4.95             0.28715E-03        1.1941    
 nebbfgs> steps:   1853    -168.6507531        0.4290451260E-01    5.02%  4.95             0.17987E-03        1.1941    
 nebbfgs> steps:   1854    -168.6507489        0.2594833456E-01    5.03%  4.95             0.11969E-03        1.1941    
 nebbfgs> Increasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1855    -168.6504975        0.5769756476E-01    5.09%  4.95             0.65283E-03        1.2299    
 nebbfgs> steps:   1856    -168.6505828        0.3366542834E-01    5.07%  4.95             0.26126E-03        1.2299    
 nebbfgs> steps:   1857    -168.6504021        0.4247349195E-01    5.08%  4.95             0.28277E-03        1.2299    
 nebbfgs> steps:   1858    -168.6503292        0.3375622712E-01    5.10%  4.95             0.19803E-03        1.2299    
 nebbfgs> steps:   1859    -168.6439055        0.2058043038        5.68%  4.99             0.66268E-02        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1860    -168.6490317        0.5545634545E-01    5.29%  4.96             0.46404E-02        1.2668    
 nebbfgs> steps:   1861    -168.6507627        0.1004955973        4.82%  4.94             0.44750E-02        1.2668    
 nebbfgs> steps:   1862    -168.6504721        0.6475741685E-01    4.92%  4.94             0.12440E-02        1.2668    
 nebbfgs> steps:   1863    -168.6495295        0.5562118948E-01    5.08%  4.95             0.16688E-02        1.2668    
 nebbfgs> steps:   1864    -168.6500359        0.2558146001E-01    4.99%  4.94             0.86671E-03        1.2668    
 nebbfgs> Increasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1865    -168.6497991        0.3190602498E-01    5.04%  4.94             0.45970E-03        1.3048    
 nebbfgs> steps:   1866    -168.6499016        0.2713475691E-01    5.01%  4.95             0.17854E-03        1.3048    
 nebbfgs> steps:   1867    -168.6496945        0.4407822212E-01    5.02%  4.95             0.45969E-03        1.3048    
 nebbfgs> steps:   1868    -168.6498389        0.3126088517E-01    5.00%  4.95             0.30182E-03        1.3048    
 nebbfgs> steps:   1869    -168.6499239        0.3981353970E-01    5.01%  4.95             0.42657E-03        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:   1870    -168.6499527        0.3259753346E-01    5.01%  4.96             0.14511E-03        1.3439    
 nebbfgs> steps:   1871    -168.6498859        0.7422754455E-01    5.11%  4.97             0.18692E-02        1.3439    
 nebbfgs> steps:   1872    -168.6499116        0.4926807540E-01    5.03%  4.96             0.13736E-02        1.3439    
 nebbfgs> steps:   1873    -168.6496282        0.7158391030E-01    5.01%  4.95             0.49806E-03        1.3439    
 nebbfgs> steps:   1874    -168.6496742        0.5144913095E-01    4.99%  4.95             0.22859E-03        1.3439    
 nebbfgs> Increasing DNEB force constant to      1.384233871    
 nebbfgs> steps:   1875    -168.6492001        0.1019424156        5.00%  4.95             0.63912E-03        1.3842    
 writeprofile> NEB profile was saved to file "neb.EofS.1875"
 nebbfgs> steps:   1876    -168.6495947        0.4381130937E-01    4.97%  4.95             0.50162E-03        1.3842    
 nebbfgs> steps:   1877    -168.6493882        0.7379382978E-01    4.96%  4.95             0.35712E-03        1.3842    
 nebbfgs> steps:   1878    -168.6495303        0.3793796531E-01    4.96%  4.94             0.20560E-03        1.3842    
 nebbfgs> steps:   1879    -168.6493985        0.7352294354E-01    4.97%  4.95             0.33794E-03        1.3842    
 nebbfgs> Decreasing DNEB force constant to      1.343916379    
 nebbfgs> steps:   1880    -168.6495111        0.3351467482E-01    4.95%  4.95             0.22332E-03        1.3439    
 nebbfgs> steps:   1881    -168.6494415        0.5314211779E-01    4.95%  4.95             0.18372E-03        1.3439    
 nebbfgs> steps:   1882    -168.6494882        0.2423693111E-01    4.94%  4.95             0.10868E-03        1.3439    
 nebbfgs> steps:   1883    -168.6494909        0.3778365367E-01    4.95%  4.95             0.10082E-03        1.3439    
 nebbfgs> steps:   1884    -168.6494863        0.2086385506E-01    4.95%  4.95             0.55197E-04        1.3439    
 nebbfgs> Decreasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1885    -168.6494764        0.2105693169E-01    4.95%  4.95             0.41941E-04        1.3048    
 nebbfgs> steps:   1886    -168.6494567        0.2385280735E-01    4.95%  4.95             0.81272E-04        1.3048    
 nebbfgs> steps:   1887    -168.6493536        0.2904495398E-01    4.96%  4.95             0.32287E-03        1.3048    
 nebbfgs> steps:   1888    -168.6489574        0.4713005901E-01    5.00%  4.97             0.88602E-03        1.3048    
 nebbfgs> steps:   1889    -168.6491681        0.3699939564E-01    5.00%  4.96             0.51277E-03        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:   1890    -168.6492815        0.4827775728E-01    5.01%  4.95             0.60333E-03        1.3439    
 nebbfgs> steps:   1891    -168.6493182        0.3527198220E-01    5.00%  4.95             0.23064E-03        1.3439    
 nebbfgs> steps:   1892    -168.6491802        0.5649012521E-01    5.01%  4.95             0.25791E-03        1.3439    
 nebbfgs> steps:   1893    -168.6492692        0.2684327191E-01    5.00%  4.95             0.16184E-03        1.3439    
 nebbfgs> steps:   1894    -168.6492099        0.5329642273E-01    5.00%  4.95             0.23954E-03        1.3439    
 nebbfgs> Decreasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1895    -168.6492398        0.2309331117E-01    5.00%  4.95             0.14663E-03        1.3048    
 nebbfgs> steps:   1896    -168.6491845        0.3297345837E-01    5.00%  4.95             0.10316E-03        1.3048    
 nebbfgs> steps:   1897    -168.6491898        0.1996249753E-01    5.00%  4.95             0.46429E-04        1.3048    
 nebbfgs> steps:   1898    -168.6490964        0.4460928386E-01    4.99%  4.95             0.22291E-03        1.3048    
 nebbfgs> steps:   1899    -168.6491333        0.2208797418E-01    4.99%  4.95             0.12787E-03        1.3048    
 nebbfgs> Decreasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1900    -168.6490937        0.1993481848E-01    5.00%  4.95             0.58781E-04        1.2668    
 rwg> NEB coordinates were saved to xyz file "neb.1900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1900"
 nebbfgs> steps:   1901    -168.6490180        0.2187266650E-01    4.99%  4.96             0.10661E-03        1.2668    
 nebbfgs> steps:   1902    -168.6483896        0.3851405596E-01    4.99%  4.97             0.78462E-03        1.2668    
 nebbfgs> steps:   1903    -168.6485381        0.4498011435E-01    5.03%  4.97             0.32806E-03        1.2668    
 nebbfgs> steps:   1904    -168.6489499        0.3494213286E-01    5.05%  4.95             0.64636E-03        1.2668    
 nebbfgs> Increasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1905    -168.6489591        0.3506298391E-01    5.06%  4.95             0.17678E-03        1.3048    
 nebbfgs> steps:   1906    -168.6488637        0.1985190182E-01    5.05%  4.96             0.17948E-03        1.3048    
 nebbfgs> steps:   1907    -168.6348474        0.2870082266        4.80%  5.06             0.64498E-02        1.3048    
 nebbfgs> steps:   1908    -168.6484477        0.5020910469E-01    5.03%  4.97             0.59133E-02        1.3048    
 nebbfgs> steps:   1909    -168.6488176        0.8163083081E-01    5.10%  4.94             0.16563E-02        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:   1910    -168.6490008        0.6314866791E-01    5.08%  4.94             0.28993E-03        1.3439    
 nebbfgs> steps:   1911    -168.6485101        0.7138345613E-01    4.98%  4.95             0.97906E-03        1.3439    
 nebbfgs> steps:   1912    -168.6489339        0.5067506557E-01    4.98%  4.94             0.92531E-03        1.3439    
 nebbfgs> steps:   1913    -168.6489096        0.4255724237E-01    4.95%  4.94             0.22707E-03        1.3439    
 nebbfgs> steps:   1914    -168.6487942        0.2727908609E-01    4.93%  4.94             0.29572E-03        1.3439    
 nebbfgs> Decreasing DNEB force constant to      1.304773184    
 nebbfgs> steps:   1915    -168.6291852        0.3068134037        4.44%  5.08             0.88008E-02        1.3048    
 nebbfgs> steps:   1916    -168.6482398        0.6228192785E-01    4.87%  4.96             0.78868E-02        1.3048    
 nebbfgs> steps:   1917    -168.6477473        0.1349368695        4.95%  4.93             0.21124E-02        1.3048    
 nebbfgs> steps:   1918    -168.6487733        0.6082864274E-01    4.92%  4.93             0.62966E-03        1.3048    
 nebbfgs> steps:   1919    -168.6482513        0.6630304103E-01    4.83%  4.95             0.12455E-02        1.3048    
 nebbfgs> Decreasing DNEB force constant to      1.266770081    
 nebbfgs> steps:   1920    -168.6486274        0.3089414465E-01    4.85%  4.93             0.76830E-03        1.2668    
 nebbfgs> steps:   1921    -168.6484590        0.3802031075E-01    4.82%  4.94             0.43016E-03        1.2668    
 nebbfgs> steps:   1922    -168.6482213        0.2380648490E-01    4.79%  4.95             0.46602E-03        1.2668    
 nebbfgs> steps:   1923    -168.6477912        0.4326695423E-01    4.77%  4.96             0.66583E-03        1.2668    
 nebbfgs> steps:   1924    -168.6480922        0.2953404811E-01    4.81%  4.95             0.50367E-03        1.2668    
 nebbfgs> Decreasing DNEB force constant to      1.229873865    
 nebbfgs> steps:   1925    -168.6481382        0.4730592974E-01    4.86%  4.95             0.32648E-03        1.2299    
 writeprofile> NEB profile was saved to file "neb.EofS.1925"
 nebbfgs> steps:   1926    -168.6482365        0.3715578951E-01    4.88%  4.95             0.19578E-03        1.2299    
 nebbfgs> steps:   1927    -168.6478838        0.8177725673E-01    4.87%  4.95             0.43930E-03        1.2299    
 nebbfgs> steps:   1928    -168.6482374        0.3399328180E-01    4.88%  4.95             0.31489E-03        1.2299    
 nebbfgs> steps:   1929    -168.6481164        0.5156866332E-01    4.87%  4.95             0.24135E-03        1.2299    
 nebbfgs> Decreasing DNEB force constant to      1.194052297    
 nebbfgs> steps:   1930    -168.6482028        0.2591955464E-01    4.87%  4.95             0.13881E-03        1.1941    
 nebbfgs> steps:   1931    -168.6481730        0.3863535331E-01    4.87%  4.95             0.15339E-03        1.1941    
 nebbfgs> steps:   1932    -168.6481749        0.2449727458E-01    4.87%  4.95             0.70093E-04        1.1941    
 nebbfgs> steps:   1933    -168.6480690        0.4070045806E-01    4.87%  4.95             0.19973E-03        1.1941    
 nebbfgs> steps:   1934    -168.6480981        0.2802077433E-01    4.87%  4.95             0.83641E-04        1.1941    
 nebbfgs> Decreasing DNEB force constant to      1.159274074    
 nebbfgs> steps:   1935    -168.6480067        0.4454603153E-01    4.86%  4.95             0.28332E-03        1.1593    
 nebbfgs> steps:   1936    -168.6479928        0.3174229503E-01    4.86%  4.95             0.11119E-03        1.1593    
 nebbfgs> steps:   1937    -168.6477492        0.4635564240E-01    4.84%  4.96             0.40136E-03        1.1593    
 nebbfgs> steps:   1938    -168.6477896        0.2684790146E-01    4.84%  4.96             0.10893E-03        1.1593    
 nebbfgs> steps:   1939    -168.6476947        0.3786471078E-01    4.84%  4.96             0.25802E-03        1.1593    
 nebbfgs> Decreasing DNEB force constant to      1.125508810    
 nebbfgs> steps:   1940    -168.6475625        0.3705786287E-01    4.83%  4.96             0.25297E-03        1.1255    
 nebbfgs> steps:   1941    -168.6465461        0.4957316394E-01    4.76%  4.97             0.17186E-02        1.1255    
 nebbfgs> steps:   1942    -168.6470716        0.3643620612E-01    4.79%  4.96             0.92418E-03        1.1255    
 nebbfgs> steps:   1943    -168.6480016        0.5106074153E-01    4.88%  4.95             0.21502E-02        1.1255    
 nebbfgs> steps:   1944    -168.6487277        0.5085086182E-01    4.99%  4.94             0.19803E-02        1.1255    
 nebbfgs> Decreasing DNEB force constant to      1.092727000    
 nebbfgs> steps:   1945    -168.6481793        0.6268144812E-01    4.87%  4.94             0.11435E-02        1.0927    
 nebbfgs> steps:   1946    -168.6480262        0.2909196439E-01    4.84%  4.94             0.70045E-03        1.0927    
 nebbfgs> steps:   1947    -168.6475878        0.4621749615E-01    4.80%  4.95             0.94309E-03        1.0927    
 nebbfgs> steps:   1948    -168.6478452        0.2545987859E-01    4.82%  4.95             0.53732E-03        1.0927    
 nebbfgs> steps:   1949    -168.6477490        0.3360516047E-01    4.81%  4.95             0.19258E-03        1.0927    
 nebbfgs> Decreasing DNEB force constant to      1.060900000    
 nebbfgs> steps:   1950    -168.6477232        0.1852317441E-01    4.80%  4.95             0.10808E-03        1.0609    
 writeprofile> NEB profile was saved to file "neb.EofS.1950"
 nebbfgs> steps:   1951    -168.6471961        0.5927374490E-01    4.78%  4.96             0.90848E-03        1.0609    
 nebbfgs> steps:   1952    -168.6476055        0.2563997251E-01    4.80%  4.95             0.67489E-03        1.0609    
 nebbfgs> steps:   1953    -168.6476107        0.3414260587E-01    4.80%  4.95             0.16947E-03        1.0609    
 nebbfgs> steps:   1954    -168.6476407        0.2176507589E-01    4.80%  4.95             0.55447E-04        1.0609    
 nebbfgs> Decreasing DNEB force constant to      1.030000000    
 nebbfgs> steps:   1955    -168.6475021        0.4783094953E-01    4.81%  4.95             0.31079E-03        1.0300    
 nebbfgs> steps:   1956    -168.6476282        0.2076849685E-01    4.80%  4.95             0.26830E-03        1.0300    
 nebbfgs> steps:   1957    -168.6476372        0.2816869184E-01    4.81%  4.95             0.11284E-03        1.0300    
 nebbfgs> steps:   1958    -168.6476354        0.1808464205E-01    4.81%  4.95             0.46662E-04        1.0300    
 nebbfgs> steps:   1959    -168.6475974        0.2972277814E-01    4.81%  4.95             0.13526E-03        1.0300    
 nebbfgs> Decreasing DNEB force constant to      1.000000000    
 nebbfgs> steps:   1960    -168.6476187        0.1910762881E-01    4.81%  4.95             0.87984E-04        1.0000    
 nebbfgs> steps:   1961    -168.6476177        0.1694003294E-01    4.81%  4.96             0.92454E-04        1.0000    
 nebbfgs> steps:   1962    -168.6475522        0.3459439709E-01    4.84%  4.96             0.49489E-03        1.0000    
 nebbfgs> steps:   1963    -168.6475473        0.2704061942E-01    4.83%  4.96             0.85263E-04        1.0000    
 nebbfgs> steps:   1964    -168.6475005        0.2415124401E-01    4.84%  4.96             0.12205E-03        1.0000    
 nebbfgs> Decreasing DNEB force constant to     0.9708737864    
 nebbfgs> steps:   1965    -168.6474607        0.2064232037E-01    4.84%  4.96             0.10741E-03       0.97087    
 nebbfgs> steps:   1966    -168.6474170        0.2120405216E-01    4.86%  4.96             0.16535E-03       0.97087    
 nebbfgs> steps:   1967    -168.6470744        0.3495138567E-01    4.95%  4.98             0.10256E-02       0.97087    
 nebbfgs> steps:   1968    -168.6471140        0.3202665604E-01    4.95%  4.97             0.32328E-03       0.97087    
 nebbfgs> steps:   1969    -168.6471060        0.6581890378E-01    4.89%  4.95             0.18484E-02       0.97087    
 nebbfgs> Decreasing DNEB force constant to     0.9425959091    
 nebbfgs> steps:   1970    -168.6472416        0.4155317549E-01    4.87%  4.95             0.32030E-03       0.94260    
 nebbfgs> steps:   1971    -168.6468096        0.6686360144E-01    4.91%  4.97             0.15907E-02       0.94260    
 nebbfgs> steps:   1972    -168.6472263        0.2717460244E-01    4.85%  4.95             0.12786E-02       0.94260    
 nebbfgs> steps:   1973    -168.6471822        0.4645758684E-01    4.86%  4.96             0.28928E-03       0.94260    
 nebbfgs> steps:   1974    -168.6472327        0.2222288166E-01    4.85%  4.95             0.15748E-03       0.94260    
 nebbfgs> Decreasing DNEB force constant to     0.9151416594    
 nebbfgs> steps:   1975    -168.6471131        0.4780479700E-01    4.87%  4.96             0.36099E-03       0.91514    
 writeprofile> NEB profile was saved to file "neb.EofS.1975"
 nebbfgs> steps:   1976    -168.6472155        0.2036159144E-01    4.86%  4.96             0.24530E-03       0.91514    
 nebbfgs> steps:   1977    -168.6472090        0.2717640141E-01    4.86%  4.96             0.10553E-03       0.91514    
 nebbfgs> steps:   1978    -168.6472053        0.2074306119E-01    4.86%  4.96             0.61730E-04       0.91514    
 nebbfgs> steps:   1979    -168.6466116        0.7715703707E-01    4.89%  4.97             0.10649E-02       0.91514    
 nebbfgs> Decreasing DNEB force constant to     0.8884870479    
 nebbfgs> steps:   1980    -168.6471474        0.2679469845E-01    4.87%  4.96             0.80220E-03       0.88849    
 nebbfgs> steps:   1981    -168.6471540        0.3526261669E-01    4.86%  4.96             0.30614E-03       0.88849    
 nebbfgs> steps:   1982    -168.6471643        0.2713568889E-01    4.86%  4.96             0.69509E-04       0.88849    
 nebbfgs> steps:   1983    -168.6470163        0.4555176285E-01    4.88%  4.97             0.39937E-03       0.88849    
 nebbfgs> steps:   1984    -168.6471348        0.2014195017E-01    4.87%  4.96             0.32551E-03       0.88849    
 nebbfgs> Decreasing DNEB force constant to     0.8626087844    
 nebbfgs> steps:   1985    -168.6471505        0.2136177443E-01    4.88%  4.96             0.12200E-03       0.86261    
 nebbfgs> steps:   1986    -168.6471437        0.1917440995E-01    4.89%  4.96             0.83590E-04       0.86261    
 nebbfgs> steps:   1987    -168.6469536        0.4326179888E-01    5.02%  4.98             0.10279E-02       0.86261    
 nebbfgs> steps:   1988    -168.6471143        0.2886471150E-01    4.96%  4.97             0.53950E-03       0.86261    
 nebbfgs> steps:   1989    -168.6471360        0.3732409462E-01    4.92%  4.97             0.34638E-03       0.86261    
 nebbfgs> Decreasing DNEB force constant to     0.8374842567    
 nebbfgs> steps:   1990    -168.6471579        0.3112546645E-01    4.91%  4.96             0.11119E-03       0.83748    
 nebbfgs> steps:   1991    -168.6467001        0.8280830168E-01    4.90%  4.97             0.47355E-03       0.83748    
 nebbfgs> steps:   1992    -168.6471390        0.2905290340E-01    4.89%  4.96             0.36864E-03       0.83748    
 nebbfgs> steps:   1993    -168.6471182        0.3719092967E-01    4.89%  4.96             0.18565E-03       0.83748    
 nebbfgs> steps:   1994    -168.6471497        0.1980022713E-01    4.88%  4.96             0.10222E-03       0.83748    
 nebbfgs> Decreasing DNEB force constant to     0.8130915113    
 nebbfgs> steps:   1995    -168.6471437        0.2902922220E-01    4.88%  4.96             0.11044E-03       0.81309    
 nebbfgs> steps:   1996    -168.6471525        0.1768513893E-01    4.88%  4.96             0.53652E-04       0.81309    
 nebbfgs> steps:   1997    -168.6471357        0.3040852308E-01    4.89%  4.97             0.15667E-03       0.81309    
 nebbfgs> steps:   1998    -168.6471499        0.1991293005E-01    4.89%  4.97             0.57315E-04       0.81309    
 nebbfgs> steps:   1999    -168.6471405        0.2693980026E-01    4.88%  4.97             0.16083E-03       0.81309    
 nebbfgs> Decreasing DNEB force constant to     0.7894092343    
 nebbfgs> steps:   2000    -168.6471413        0.2201425242E-01    4.88%  4.97             0.81185E-04       0.78941    
 nebbfgs> Final DNEB force constant     0.7894092343    
 newneb> mean image separation is       0.4968
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.xyz"
 Time to go through NEB:   0.92256599999999989     
 Reached maximal number of iterations limit.
 time= 0.92 sec (0. sec/iteration)
 Following    2 images are candidates for TS:    1    7  
 Index of first candidate is            2
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=     2.0316         2.0317         2.0316      0.642839901275E-04 -0.622523643869E-04  -167.925283492      4.37    
 secdiag> predicted and actual gradient components,=    0.6326817726E-01    0.6326207641E-01
 xmylbfgs> Eigenvalue and RMS=     2.031663145         4.371939738     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.18811       -0.18808       -0.18814      0.643634065511E-04 -0.645515157203E-04  -167.925283492      3.93    
 secdiag> predicted and actual gradient components,=    0.6445746114E-01    0.6445095311E-01
 xmylbfgs> Eigenvalue, RMS, % change=  -0.1880762875        3.929836657        1180.233543     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.3333        -1.3333        -1.3334      0.656482730790E-04 -0.669815966603E-04  -167.925283492      2.36    
 secdiag> predicted and actual gradient components,=    0.6631493487E-01    0.6630890521E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.333293220        2.364053111        85.89385406        252.3793202     after      2 steps, step: 0.0590891839
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.0360        -2.0360        -2.0360      0.668595124296E-04 -0.688954945645E-04  -167.925283492      1.93    
 secdiag> predicted and actual gradient components,=    0.6787750350E-01    0.6787229788E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.035955113        1.926750587        34.51264166        90.76225766     after      3 steps, step: 0.0497868993
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.8140        -2.8140        -2.8141      0.700965536851E-04 -0.729105821051E-04  -167.925283492      2.01    
 secdiag> predicted and actual gradient components,=    0.7150356790E-01    0.7149997790E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.814006269        2.013734769        27.64923324        52.61939411     after      4 steps, step: 0.1111555930
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.9698        -2.9698        -2.9698      0.717739507081E-04 -0.747437748885E-04  -167.925283492      2.26    
 secdiag> predicted and actual gradient components,=    0.7325886280E-01    0.7325551365E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.969802471        2.264760450        5.246012241        31.44476332     after      5 steps, step: 0.0683556029
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1996        -3.1996        -3.1996      0.714269624211E-04 -0.746265781686E-04  -167.925283492     0.795    
 secdiag> predicted and actual gradient components,=    0.7302677029E-01    0.7302340128E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.199593605       0.7950228497        7.181885050        12.05113472     after      6 steps, step: 0.0230303471
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2802        -3.2801        -3.2802      0.717905509759E-04 -0.750707218060E-04  -167.925283492     0.561    
 secdiag> predicted and actual gradient components,=    0.7343063639E-01    0.7342732908E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.280148366       0.5610697890        2.455826747        9.461337143     after      7 steps, step: 0.0134432863
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.3934        -3.3933        -3.3934      0.729422436905E-04 -0.763356000562E-04  -167.925283492     0.651    
 secdiag> predicted and actual gradient components,=    0.7463892187E-01    0.7463579498E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.393333376       0.6506826182        3.335511059        5.709423434     after      8 steps, step: 0.0330793552
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5099        -3.5099        -3.5099      0.743746808496E-04 -0.778845872276E-04  -167.925283492     0.730    
 secdiag> predicted and actual gradient components,=    0.7612963404E-01    0.7612664719E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.509882271       0.7300908435        3.320592696        6.545345018     after      9 steps, step: 0.0429350525
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5125        -3.5125        -3.5125      0.764140093850E-04 -0.799265036733E-04  -167.925283492      1.74    
 secdiag> predicted and actual gradient components,=    0.7817025653E-01    0.7816730854E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.512468515        1.738646307       0.7363038924E-01    3.391778120     after     10 steps, step: 0.0826430771
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6457        -3.6457        -3.6457      0.761892817707E-04 -0.798349589957E-04  -167.925283492     0.477    
 secdiag> predicted and actual gradient components,=    0.7801212038E-01    0.7800920177E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.645651506       0.4772526269        3.653201382        3.724141905     after     11 steps, step: 0.0166844963
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6760        -3.6760        -3.6760      0.761761581884E-04 -0.798521596437E-04  -167.925283492     0.377    
 secdiag> predicted and actual gradient components,=    0.7801415892E-01    0.7801123248E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.675975514       0.3772153009       0.8249241086        4.447989351     after     12 steps, step: 0.0089493390
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7262        -3.7262        -3.7262      0.765384859562E-04 -0.802646903253E-04  -167.925283492     0.384    
 secdiag> predicted and actual gradient components,=    0.7840158814E-01    0.7839869369E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.726177687       0.3839754876        1.347283389        2.161093432     after     13 steps, step: 0.0316599744
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7448        -3.7447        -3.7448      0.764534374014E-04 -0.801982100711E-04  -167.925283492     0.811    
 secdiag> predicted and actual gradient components,=    0.7832582374E-01    0.7832296220E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.744745402       0.8114709006       0.4958338360        1.836436938     after     14 steps, step: 0.0354172559
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7780        -3.7780        -3.7780      0.765171701858E-04 -0.802951591083E-04  -167.925283492     0.266    
 secdiag> predicted and actual gradient components,=    0.7840616465E-01    0.7840333606E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.777961421       0.2660972379       0.8792048240        1.370679265     after     15 steps, step: 0.0138950876
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7885        -3.7885        -3.7886      0.764012665115E-04 -0.801898042653E-04  -167.925283492     0.205    
 secdiag> predicted and actual gradient components,=    0.7829553539E-01    0.7829271722E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.788510184       0.2048412887       0.2784409236        1.155197682     after     16 steps, step: 0.0074538066
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7999        -3.7999        -3.7999      0.761008186032E-04 -0.799007267744E-04  -167.925283492     0.203    
 secdiag> predicted and actual gradient components,=    0.7800077269E-01    0.7799795449E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799880251       0.2029600059       0.2992217162       0.5768294842     after     17 steps, step: 0.0137612458
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7973        -3.7973        -3.7973      0.752847071226E-04 -0.790820147927E-04  -167.925283492     0.641    
 secdiag> predicted and actual gradient components,=    0.7718336096E-01    0.7718046650E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.797279626       0.6414235377       0.6848653357E-01   0.2309401092     after     18 steps, step: 0.0195347922
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8119        -3.8119        -3.8119      0.753675441842E-04 -0.791794346924E-04  -167.925283492     0.148    
 secdiag> predicted and actual gradient components,=    0.7727348944E-01    0.7727062039E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.811862441       0.1481214858       0.3825640450       0.3143395163     after     19 steps, step: 0.0039992061
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8139        -3.8139        -3.8140      0.752695637516E-04 -0.790835091493E-04  -167.925283492     0.991E-01
 secdiag> predicted and actual gradient components,=    0.7717653645E-01    0.7717365937E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.813917270       0.9908998715E-01   0.5387713049E-01   0.4362350610     after     20 steps, step: 0.0020350229
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8168        -3.8168        -3.8168      0.749177246178E-04 -0.787345073832E-04  -167.925283492     0.102    
 secdiag> predicted and actual gradient components,=    0.7682611600E-01    0.7682321470E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.816754510       0.1024375491       0.7433645153E-01   0.1281735317     after     21 steps, step: 0.0058649613
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8194        -3.8194        -3.8194      0.744788437999E-04 -0.782982237695E-04  -167.925283492     0.102    
 secdiag> predicted and actual gradient components,=    0.7638853378E-01    0.7638560796E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.819351631       0.1021060564       0.6799902038E-01   0.1422849238     after     22 steps, step: 0.0060414591
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8201        -3.8201        -3.8201      0.738611036013E-04 -0.776811974958E-04  -167.925283492     0.176    
 secdiag> predicted and actual gradient components,=    0.7577115055E-01    0.7576819529E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.820065562       0.1763219963       0.1868896861E-01   0.8667528067E-01 after     23 steps, step: 0.0080760723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8216        -3.8216        -3.8216      0.738598600094E-04 -0.776814391088E-04  -167.925283492     0.606E-01
 secdiag> predicted and actual gradient components,=    0.7577064956E-01    0.7576769132E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.821550860       0.6057159221E-01   0.3886634763E-01   0.5754805252E-01 after     24 steps, step: 0.0015203552
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8221        -3.8220        -3.8221      0.738024344855E-04 -0.776244998235E-04  -167.925283492     0.496E-01
 secdiag> predicted and actual gradient components,=    0.7571346715E-01    0.7571050566E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.822036989       0.4961721861E-01   0.1271912238E-01   0.5158052655E-01 after     25 steps, step: 0.0011004833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8228        -3.8228        -3.8228      0.735093613002E-04 -0.773321544898E-04  -167.925283492     0.434E-01
 secdiag> predicted and actual gradient components,=    0.7542075790E-01    0.7541778259E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.822764883       0.4344759396E-01   0.1904102362E-01   0.3175772415E-01 after     26 steps, step: 0.0033774128
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8232        -3.8232        -3.8232      0.731783052572E-04 -0.770014896148E-04  -167.925283492     0.522E-01
 secdiag> predicted and actual gradient components,=    0.7508989744E-01    0.7508690822E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823156141       0.5219176463E-01   0.1023389901E-01   0.2927297399E-01 after     27 steps, step: 0.0035185975
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8233        -3.8232        -3.8233      0.729615304920E-04 -0.767847959651E-04  -167.925283492     0.480E-01
 secdiag> predicted and actual gradient components,=    0.7487316323E-01    0.7487016571E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823237187       0.4798016926E-01   0.2119840435E-02   0.1235352250E-01 after     28 steps, step: 0.0023231115
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8234        -3.8234        -3.8234      0.730486567875E-04 -0.768720515509E-04  -167.925283492     0.154E-01
 secdiag> predicted and actual gradient components,=    0.7496035417E-01    0.7495735946E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823366433       0.1541978958E-01   0.3380419684E-02   0.5500188459E-02 after     29 steps, step: 0.0010339179
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8234        -3.8234        -3.8235      0.730315917679E-04 -0.768550202679E-04  -167.925283492     0.119E-01
 secdiag> predicted and actual gradient components,=    0.7494330602E-01    0.7494030956E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823400181       0.1192828626E-01   0.8826589868E-03   0.4263048833E-02 after     30 steps, step: 0.0002619113
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8235        -3.8235        -3.8235      0.729198020508E-04 -0.767433014630E-04  -167.925283492     0.126E-01
 secdiag> predicted and actual gradient components,=    0.7483155176E-01    0.7482854824E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823471128       0.1258789848E-01   0.1855565497E-02   0.2738208105E-02 after     31 steps, step: 0.0011506461
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8235        -3.8234        -3.8235      0.727957702793E-04 -0.766192433730E-04  -167.925283492     0.436E-01
 secdiag> predicted and actual gradient components,=    0.7470750683E-01    0.7470449591E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823444845       0.4363278131E-01   0.6874038211E-03   0.1168174431E-02 after     32 steps, step: 0.0011559308
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8235        -3.8235        -3.8236      0.728166598094E-04 -0.766401933845E-04  -167.925283492     0.105E-01
 secdiag> predicted and actual gradient components,=    0.7472842660E-01    0.7472541812E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823505244       0.1046675499E-01   0.1579666943E-02   0.8922739810E-03 after     33 steps, step: 0.0003115785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8235        -3.8235        -3.8236      0.728000991046E-04 -0.766236422862E-04  -167.925283492     0.702E-02
 secdiag> predicted and actual gradient components,=    0.7471187070E-01    0.7470886220E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823514861       0.7015261209E-02   0.2515300549E-03   0.1831193025E-02 after     34 steps, step: 0.0001705305
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8235        -3.8236      0.727310092543E-04 -0.765545716206E-04  -167.925283492     0.688E-02
 secdiag> predicted and actual gradient components,=    0.7464279044E-01    0.7463978114E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823534053       0.6880663767E-02   0.5019480348E-03   0.7534768272E-03 after     35 steps, step: 0.0006735065
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8235        -3.8236      0.726862018894E-04 -0.765097753970E-04  -167.925283492     0.512E-02
 secdiag> predicted and actual gradient components,=    0.7459798864E-01    0.7459497846E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823545108       0.5120185578E-02   0.2891362359E-03   0.7910828195E-03 after     36 steps, step: 0.0004637245
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8235        -3.8236      0.726204270052E-04 -0.764440012233E-04  -167.925283492     0.156E-01
 secdiag> predicted and actual gradient components,=    0.7453221411E-01    0.7452920301E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823545899       0.1558224171E-01   0.2068562845E-04   0.3098218046E-03 after     37 steps, step: 0.0008390112
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726262516650E-04 -0.764498383887E-04  -167.925283492     0.255E-02
 secdiag> predicted and actual gradient components,=    0.7453804503E-01    0.7453503359E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823558442       0.2551509975E-02   0.3280400919E-03   0.3487256525E-03 after     38 steps, step: 0.0001617370
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726402783755E-04 -0.764638664918E-04  -167.925283492     0.226E-02
 secdiag> predicted and actual gradient components,=    0.7455207243E-01    0.7454906123E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823559794       0.2260932220E-02   0.3535438336E-04   0.3633943593E-03 after     39 steps, step: 0.0001309142
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726643765461E-04 -0.764879649466E-04  -167.925283492     0.906E-02
 secdiag> predicted and actual gradient components,=    0.7457617075E-01    0.7457316093E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823560103       0.9062970603E-02   0.8080601277E-05   0.4343498178E-04 after     40 steps, step: 0.0003520248
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726634042962E-04 -0.764869957663E-04  -167.925283492     0.170E-02
 secdiag> predicted and actual gradient components,=    0.7457520003E-01    0.7457218999E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823563096       0.1695005375E-02   0.7827601132E-04   0.8635660627E-04 after     41 steps, step: 0.0000597589
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726588595512E-04 -0.764824512487E-04  -167.925283492     0.132E-02
 secdiag> predicted and actual gradient components,=    0.7457065540E-01    0.7456764541E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823563380       0.1323150331E-02   0.7421002445E-05   0.8569700795E-04 after     42 steps, step: 0.0000517303
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726592537603E-04 -0.764828460831E-04  -167.925283492     0.122E-02
 secdiag> predicted and actual gradient components,=    0.7457104992E-01    0.7456804061E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823563966       0.1219861763E-02   0.1533182088E-04   0.2275282219E-04 after     43 steps, step: 0.0001092494
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726682257550E-04 -0.764918175946E-04  -167.925283492     0.415E-02
 secdiag> predicted and actual gradient components,=    0.7458002167E-01    0.7457701375E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823563593       0.4151725071E-02   0.9739477029E-05   0.5592345345E-05 after     44 steps, step: 0.0001330657
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726669958908E-04 -0.764905885831E-04  -167.925283492     0.754E-03
 secdiag> predicted and actual gradient components,=    0.7457879224E-01    0.7457578380E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823564335       0.7536071946E-03   0.1938373577E-04   0.9644260625E-05 after     45 steps, step: 0.0000484531
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726687500219E-04 -0.764923427710E-04  -167.925283492     0.543E-03
 secdiag> predicted and actual gradient components,=    0.7458054640E-01    0.7457753803E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823564394       0.5430863975E-03   0.1557892917E-05   0.2094162838E-04 after     46 steps, step: 0.0000174342
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.726741567121E-04 -0.764977495180E-04  -167.925283492     0.427E-03
 secdiag> predicted and actual gradient components,=    0.7458595312E-01    0.7458294498E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823564508       0.4273911431E-03   0.2970859838E-05   0.4528752708E-05 after     47 steps, step: 0.0000563500
 xmylbfgs> Smallest eigenvalue converged in   47 steps. Eigenvalue=     -3.8235645 RMS force=      0.0004274 % changes=    0.29709E-05    0.45288E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0017466543
 beig> Overlap with previous vector=      0.9067783
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.745829E-01   -0.382356E+01  0.194987E-01  0.110000E+00    0.514644E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92453179340810721        0.1369784789E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92478775965668092        0.2130580073E-01 after      1 steps, step:  0.21390E-02
 mylbfgs> Energy and RMS force=    -167.92539823613392969        0.2111743851E-01 after      2 steps, step:  0.93680E-02
 energy increase:    -167.925398236134     to     -167.924864631202     decreasing step to  0.70201240E-03
 mylbfgs> Energy and RMS force=    -167.92545951829183082        0.1594449188E-01 after      3 steps, step:  0.70201E-03
 mylbfgs> Energy and RMS force=    -167.92557562475644772        0.1253810448E-01 after      4 steps, step:  0.22405E-02
 mylbfgs> Energy and RMS force=    -167.92565783574582383        0.1206833082E-01 after      5 steps, step:  0.17396E-02
 mylbfgs> Energy and RMS force=    -167.92564903686732691        0.3264051354E-01 after      6 steps, step:  0.34315E-02
 mylbfgs> Energy and RMS force=    -167.92575748788379997        0.6693589746E-02 after      7 steps, step:  0.80802E-03
 mylbfgs> Energy and RMS force=    -167.92576848212917184        0.5209441707E-02 after      8 steps, step:  0.32296E-03
 mylbfgs> Energy and RMS force=    -167.92579508886575468        0.6535349454E-02 after      9 steps, step:  0.87409E-03
 mylbfgs> Energy and RMS force=    -167.92580800275555930        0.1247650577E-01 after     10 steps, step:  0.14377E-02
 mylbfgs> Energy and RMS force=    -167.92582450169047092        0.5009363204E-02 after     11 steps, step:  0.33111E-03
 mylbfgs> Energy and RMS force=    -167.92583242626261608        0.3656365304E-02 after     12 steps, step:  0.49192E-03
 mylbfgs> Energy and RMS force=    -167.92583953712903622        0.4393504647E-02 after     13 steps, step:  0.51894E-03
 mylbfgs> Energy and RMS force=    -167.92585350587052062        0.4869826892E-02 after     14 steps, step:  0.99969E-03
 mylbfgs> Energy and RMS force=    -167.92583702017549285        0.1821204150E-01 after     15 steps, step:  0.17958E-02
 mylbfgs> Energy and RMS force=    -167.92586700454396009        0.3138532670E-02 after     16 steps, step:  0.61746E-03
 mylbfgs> Energy and RMS force=    -167.92586948154990978        0.2169282508E-02 after     17 steps, step:  0.14807E-03
 mylbfgs> Energy and RMS force=    -167.92587379086603505        0.2359096922E-02 after     18 steps, step:  0.42007E-03
 mylbfgs> Energy and RMS force=    -167.92587652562124845        0.3035522159E-02 after     19 steps, step:  0.42320E-03
 mylbfgs> Energy and RMS force=    -167.92587878260488310        0.1935678832E-02 after     20 steps, step:  0.57082E-03
 bfgsts> RMS grad=    0.2089724729E-02 subspace grad=    0.1935678832E-02 unscaled EF step length=    0.1949871341E-01

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1748        -3.1748        -3.1748      0.682450334466E-05 -0.999928519718E-05  -167.925878783     0.605    
 secdiag> predicted and actual gradient components,=    0.8411894271E-02    0.8407796958E-02
 xmylbfgs> Eigenvalue and RMS=    -3.174757063        0.6048156476     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.84941       -0.84939       -0.84942      0.814544932837E-05 -0.899485445416E-05  -167.925878783      5.62    
 secdiag> predicted and actual gradient components,=    0.8570151891E-02    0.8572305277E-02
 eigenvalue increased from       -3.1747570625 to       -0.8493867227 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2094        -3.2094        -3.2094      0.682681212538E-05 -0.100362231024E-04  -167.925878783     0.269    
 secdiag> predicted and actual gradient components,=    0.8431517614E-02    0.8428101891E-02
 xmylbfgs> Eigenvalue, RMS, % change=   -3.209386706       0.2686873343        1.079011248     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2184        -3.2184        -3.2184      0.683696703163E-05 -0.100553729681E-04  -167.925878783     0.199    
 secdiag> predicted and actual gradient components,=    0.8446170000E-02    0.8442942179E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.218381745       0.1985433545       0.2794895013        1.355485026     after      2 steps, step: 0.0049906595
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2267        -3.2267        -3.2267      0.685104885179E-05 -0.100777303942E-04  -167.925878783     0.168    
 secdiag> predicted and actual gradient components,=    0.8464389623E-02    0.8461350465E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.226657677       0.1682856950       0.2564861905       0.5352588398     after      3 steps, step: 0.0079629434
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2303        -3.2303        -3.2303      0.686605244482E-05 -0.100963753198E-04  -167.925878783     0.245    
 secdiag> predicted and actual gradient components,=    0.8481213882E-02    0.8478290037E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.230299147       0.2452168228       0.1127285688       0.3689256260     after      4 steps, step: 0.0084449569
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2336        -3.2336        -3.2336      0.686852203557E-05 -0.101021105365E-04  -167.925878783     0.101    
 secdiag> predicted and actual gradient components,=    0.8485316286E-02    0.8482354976E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.233564768       0.1006268861       0.1009913718       0.2136060945     after      5 steps, step: 0.0024601909
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2350        -3.2350        -3.2350      0.687102425445E-05 -0.101060275028E-04  -167.925878783     0.882E-01
 secdiag> predicted and actual gradient components,=    0.8488525879E-02    0.8485538264E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.234979435       0.8820668408E-01   0.4373033167E-01   0.1446775397     after      6 steps, step: 0.0022717107
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2367        -3.2367        -3.2367      0.687574387825E-05 -0.101124499281E-04  -167.925878783     0.889E-01
 secdiag> predicted and actual gradient components,=    0.8494096903E-02    0.8491116008E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.236682304       0.8886301422E-01   0.5261155285E-01   0.9631887731E-01 after      7 steps, step: 0.0038889541
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2383        -3.2383        -3.2383      0.688514961666E-05 -0.101234343504E-04  -167.925878783     0.134    
 secdiag> predicted and actual gradient components,=    0.8504291984E-02    0.8501373504E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.238261083       0.1341299771       0.4875391169E-01   0.1013398143     after      8 steps, step: 0.0069010938
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2393        -3.2393        -3.2394      0.688954793304E-05 -0.101288928249E-04  -167.925878783     0.638E-01
 secdiag> predicted and actual gradient components,=    0.8509220379E-02    0.8506322046E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.239321215       0.6381203014E-01   0.3272698999E-01   0.8146494599E-01 after      9 steps, step: 0.0048349076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2398        -3.2398        -3.2398      0.688865961251E-05 -0.101284493894E-04  -167.925878783     0.399E-01
 secdiag> predicted and actual gradient components,=    0.8508554501E-02    0.8505667331E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.239766121       0.3988281761E-01   0.1373266297E-01   0.4645515867E-01 after     10 steps, step: 0.0011450651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2402        -3.2402        -3.2402      0.689030562739E-05 -0.101305296027E-04  -167.925878783     0.475E-01
 secdiag> predicted and actual gradient components,=    0.8510417615E-02    0.8507551926E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240200492       0.4747097993E-01   0.1340568394E-01   0.2713650595E-01 after     11 steps, step: 0.0024384245
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2404        -3.2404        -3.2404      0.689381457164E-05 -0.101342298251E-04  -167.925878783     0.460E-01
 secdiag> predicted and actual gradient components,=    0.8514022198E-02    0.8511163702E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240391523       0.4595096947E-01   0.5895295861E-02   0.1930018950E-01 after     12 steps, step: 0.0020264523
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2405        -3.2405        -3.2406      0.689426209988E-05 -0.101347937118E-04  -167.925878783     0.225E-01
 secdiag> predicted and actual gradient components,=    0.8514527906E-02    0.8511664867E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240507904       0.2252421638E-01   0.3591427832E-02   0.9486511968E-02 after     13 steps, step: 0.0005531700
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2406        -3.2406        -3.2406      0.689584081215E-05 -0.101364556713E-04  -167.925878783     0.150E-01
 secdiag> predicted and actual gradient components,=    0.8516148242E-02    0.8513281218E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240591073       0.1498131388E-01   0.2566479578E-02   0.6157815237E-02 after     14 steps, step: 0.0010910862
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2407        -3.2406        -3.2407      0.689698910605E-05 -0.101376507757E-04  -167.925878783     0.125E-01
 secdiag> predicted and actual gradient components,=    0.8517319941E-02    0.8514455365E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240637966       0.1247034964E-01   0.1447034997E-02   0.4013477437E-02 after     15 steps, step: 0.0007009635
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2407        -3.2407        -3.2408      0.689762083539E-05 -0.101383535025E-04  -167.925878783     0.138E-01
 secdiag> predicted and actual gradient components,=    0.8517987169E-02    0.8515126008E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240708944       0.1383683145E-01   0.2190192771E-02   0.3637196075E-02 after     16 steps, step: 0.0014242754
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2407        -3.2406        -3.2407      0.689949311550E-05 -0.101401581389E-04  -167.925878783     0.469E-01
 secdiag> predicted and actual gradient components,=    0.8519825627E-02    0.8516966153E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240641324       0.4688497274E-01   0.2086616501E-02   0.1036219714E-03 after     17 steps, step: 0.0014902001
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2407        -3.2408      0.689698541123E-05 -0.101377545150E-04  -167.925878783     0.662E-02
 secdiag> predicted and actual gradient components,=    0.8517369963E-02    0.8514509637E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240745400       0.6615009688E-02   0.3211489095E-02   0.1124939605E-02 after     18 steps, step: 0.0008054229
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.689615842475E-05 -0.101369333834E-04  -167.925878783     0.541E-02
 secdiag> predicted and actual gradient components,=    0.8516545904E-02    0.8513685050E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240751174       0.5405546092E-02   0.1781748563E-03   0.3389658229E-02 after     19 steps, step: 0.0001549356
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.689253911901E-05 -0.101333278337E-04  -167.925878783     0.907E-02
 secdiag> predicted and actual gradient components,=    0.8512933476E-02    0.8510069491E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240764967       0.9070888346E-02   0.4256146669E-03   0.6037887649E-03 after     20 steps, step: 0.0007020209
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688872344767E-05 -0.101295108266E-04  -167.925878783     0.163E-01
 secdiag> predicted and actual gradient components,=    0.8509117137E-02    0.8506248347E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240763657       0.1632800300E-01   0.4043660174E-04   0.3851782373E-03 after     21 steps, step: 0.0005366449
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.689023784162E-05 -0.101310355376E-04  -167.925878783     0.429E-02
 secdiag> predicted and actual gradient components,=    0.8510636690E-02    0.8507769732E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240774037       0.4287374786E-02   0.3203048532E-03   0.2798683810E-03 after     22 steps, step: 0.0002271680
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.689000199827E-05 -0.101308022806E-04  -167.925878783     0.307E-02
 secdiag> predicted and actual gradient components,=    0.8510402139E-02    0.8507534923E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240776618       0.3074018289E-02   0.7961590602E-04   0.3999205042E-03 after     23 steps, step: 0.0000891043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688854470354E-05 -0.101293499881E-04  -167.925878783     0.421E-02
 secdiag> predicted and actual gradient components,=    0.8508947346E-02    0.8506079030E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240781550       0.4210343449E-02   0.1522117941E-03   0.2318275789E-03 after     24 steps, step: 0.0002894814
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688721343067E-05 -0.101280230638E-04  -167.925878783     0.427E-02
 secdiag> predicted and actual gradient components,=    0.8507618247E-02    0.8504750547E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240785886       0.4271050837E-02   0.1337849326E-03   0.2859965231E-03 after     25 steps, step: 0.0002860345
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688541632599E-05 -0.101262236285E-04  -167.925878783     0.124E-01
 secdiag> predicted and actual gradient components,=    0.8505819977E-02    0.8502954808E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240783538       0.1239835565E-01   0.7245616895E-04   0.6132886060E-04 after     26 steps, step: 0.0005676338
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688549599204E-05 -0.101263101442E-04  -167.925878783     0.180E-02
 secdiag> predicted and actual gradient components,=    0.8505903068E-02    0.8503037469E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240790407       0.1803468633E-02   0.2119444127E-03   0.1394883973E-03 after     27 steps, step: 0.0001239255
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688581801001E-05 -0.101266325032E-04  -167.925878783     0.134E-02
 secdiag> predicted and actual gradient components,=    0.8506225257E-02    0.8503359969E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240790819       0.1342607538E-02   0.1270981893E-04   0.2246542047E-03 after     28 steps, step: 0.0000435100
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688620036726E-05 -0.101270158268E-04  -167.925878783     0.193E-02
 secdiag> predicted and actual gradient components,=    0.8506608097E-02    0.8503743509E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240791672       0.1932923976E-02   0.2632612132E-04   0.3903593691E-04 after     29 steps, step: 0.0001529034
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688666250426E-05 -0.101274776796E-04  -167.925878783     0.417E-02
 secdiag> predicted and actual gradient components,=    0.8507070092E-02    0.8504206274E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240791485       0.4168085232E-02   0.5756489237E-05   0.2056963360E-04 after     30 steps, step: 0.0001483786
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688639502755E-05 -0.101272109134E-04  -167.925878783     0.100E-02
 secdiag> predicted and actual gradient components,=    0.8506802970E-02    0.8503938708E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792176       0.1000104459E-02   0.2132254132E-04   0.1556605331E-04 after     31 steps, step: 0.0000474718
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688636310997E-05 -0.101271791380E-04  -167.925878783     0.720E-03
 secdiag> predicted and actual gradient components,=    0.8506771124E-02    0.8503906794E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792273       0.7204075130E-03   0.2995164761E-05   0.2431770544E-04 after     32 steps, step: 0.0000210042
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688640602675E-05 -0.101272221400E-04  -167.925878783     0.660E-03
 secdiag> predicted and actual gradient components,=    0.8506814083E-02    0.8503949580E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792465       0.6597010136E-03   0.5919601727E-05   0.8914766311E-05 after     33 steps, step: 0.0000758896
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688652386316E-05 -0.101273401469E-04  -167.925878783     0.176E-02
 secdiag> predicted and actual gradient components,=    0.8506932005E-02    0.8504067468E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792505       0.1760932873E-02   0.1227661465E-05   0.7147263119E-05 after     34 steps, step: 0.0000595193
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688658687409E-05 -0.101274032147E-04  -167.925878783     0.592E-03
 secdiag> predicted and actual gradient components,=    0.8506995044E-02    0.8504130540E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792637       0.5918653078E-03   0.4063656386E-05   0.5291317802E-05 after     35 steps, step: 0.0000156477
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2408        -3.2408        -3.2408      0.688669891247E-05 -0.101275153384E-04  -167.925878783     0.284E-03
 secdiag> predicted and actual gradient components,=    0.8507107125E-02    0.8504242704E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.240792692       0.2837717253E-03   0.1717329447E-05   0.5780985763E-05 after     36 steps, step: 0.0000189429
 xmylbfgs> Smallest eigenvalue converged in   36 steps. Eigenvalue=     -3.2407927 RMS force=      0.0002838 % changes=    0.17173E-05    0.57810E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007496370
 beig> Overlap with previous vector=      0.9992077
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.850424E-02   -0.324079E+01  0.262411E-02  0.121000E+00    0.704431E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92586757235190476        0.1927516152E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92586873846738627        0.1223305796E-02 after      1 steps, step:  0.93492E-04
 mylbfgs> Energy and RMS force=    -167.92587008013981631        0.1441140778E-02 after      2 steps, step:  0.19522E-03
 mylbfgs> Energy and RMS force=    -167.92587119781595106        0.1385841193E-02 after      3 steps, step:  0.23635E-03
 mylbfgs> Energy and RMS force=    -167.92586942119015703        0.4846116238E-02 after      4 steps, step:  0.49079E-03
 mylbfgs> Energy and RMS force=    -167.92587206717499271        0.4724022301E-03 after      5 steps, step:  0.19920E-03
 mylbfgs> Energy and RMS force=    -167.92587213095714560        0.3718557869E-03 after      6 steps, step:  0.19258E-04
 mylbfgs> Energy and RMS force=    -167.92587225517655725        0.4252801681E-03 after      7 steps, step:  0.59986E-04
 mylbfgs> Energy and RMS force=    -167.92587228125807997        0.8416082764E-03 after      8 steps, step:  0.70998E-04
 mylbfgs> Energy and RMS force=    -167.92587236098611925        0.2767521973E-03 after      9 steps, step:  0.18229E-04
 mylbfgs> Energy and RMS force=    -167.92587238643034198        0.1789178258E-03 after     10 steps, step:  0.19144E-04
 mylbfgs> Energy and RMS force=    -167.92587240763918999        0.1939448208E-03 after     11 steps, step:  0.24836E-04
 mylbfgs> Energy and RMS force=    -167.92587243557969146        0.1611546128E-03 after     12 steps, step:  0.34489E-04
 mylbfgs> Energy and RMS force=    -167.92587246009543378        0.2105303615E-03 after     13 steps, step:  0.52701E-04
 mylbfgs> Energy and RMS force=    -167.92587244650479761        0.4404003638E-03 after     14 steps, step:  0.50217E-04
 mylbfgs> Energy and RMS force=    -167.92587247239342219        0.7114817511E-04 after     15 steps, step:  0.29176E-04
 mylbfgs> Energy and RMS force=    -167.92587247411123030        0.6055578957E-04 after     16 steps, step:  0.35574E-05
 mylbfgs> Energy and RMS force=    -167.92587247985983367        0.6090567154E-04 after     17 steps, step:  0.17144E-04
 mylbfgs> Energy and RMS force=    -167.92587248356417717        0.9211408642E-04 after     18 steps, step:  0.18225E-04
 mylbfgs> Energy and RMS force=    -167.92587248591260618        0.8441618633E-04 after     19 steps, step:  0.26723E-04
 mylbfgs> Energy and RMS force=    -167.92587248772045427        0.3372448879E-04 after     20 steps, step:  0.48642E-05
 bfgsts> RMS grad=    0.3450242067E-04 subspace grad=    0.3372448879E-04 unscaled EF step length=    0.2624106184E-02

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1892        -3.1891        -3.1892     -0.151379984459E-05 -0.167536558138E-05  -167.925872488     0.728E-01
 secdiag> predicted and actual gradient components,=    0.8078286839E-04    0.7778593209E-04
 xmylbfgs> Eigenvalue and RMS=    -3.189141973        0.7278863586E-01 after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.1451        -2.1451        -2.1452     -0.994792543452E-06 -0.115034976034E-05  -167.925872488      3.61    
 secdiag> predicted and actual gradient components,=    0.7777860844E-04    0.7888132604E-04
 xmylbfgs> Eigenvalue, RMS, % change=   -2.145122454        3.606062602        48.66946017     after      1 steps, step: 0.0603993148
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1898        -3.1897        -3.1898     -0.151418922201E-05 -0.167556990505E-05  -167.925872488     0.224E-01
 secdiag> predicted and actual gradient components,=    0.8069034152E-04    0.7779107728E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189735769       0.2237535105E-01    32.74921155       0.1861584638E-01 after      2 steps, step: 0.0588984648
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1898        -3.1898        -3.1898     -0.151422989347E-05 -0.167557183772E-05  -167.925872488     0.210E-01
 secdiag> predicted and actual gradient components,=    0.8067097212E-04    0.7778124703E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189778295       0.2095128650E-01   0.1333204438E-02    32.75010814     after      3 steps, step: 0.0003615925
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1898        -3.1898        -3.1899     -0.151426291950E-05 -0.167557081454E-05  -167.925872488     0.167E-01
 secdiag> predicted and actual gradient components,=    0.8065394752E-04    0.7777219512E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189810304       0.1674981955E-01   0.1003461108E-02   0.2336652168E-02 after      4 steps, step: 0.0002471622
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1899     -0.151436444185E-05 -0.167553602637E-05  -167.925872488     0.151E-01
 secdiag> predicted and actual gradient components,=    0.8058579226E-04    0.7772783568E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189877157       0.1507919297E-01   0.2095784364E-02   0.3099224442E-02 after      5 steps, step: 0.0010953804
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1899     -0.151439320462E-05 -0.167551652908E-05  -167.925872488     0.234E-01
 secdiag> predicted and actual gradient components,=    0.8056166223E-04    0.7770569815E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189886323       0.2341860708E-01   0.2873542633E-03   0.2383132605E-02 after      6 steps, step: 0.0006215526
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1900     -0.151439590468E-05 -0.167553520214E-05  -167.925872488     0.922E-02
 secdiag> predicted and actual gradient components,=    0.8056964873E-04    0.7771094496E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189907735       0.9216447087E-02   0.6712482927E-03   0.9586006271E-03 after      7 steps, step: 0.0001823221
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1899        -3.1899        -3.1900     -0.151440318064E-05 -0.167553869801E-05  -167.925872488     0.593E-02
 secdiag> predicted and actual gradient components,=    0.8056775869E-04    0.7770785597E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189918564       0.5931563227E-02   0.3394715998E-03   0.1010717614E-02 after      8 steps, step: 0.0001733227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1899        -3.1900     -0.151442142737E-05 -0.167553352526E-05  -167.925872488     0.738E-02
 secdiag> predicted and actual gradient components,=    0.8055604894E-04    0.7769681359E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189931580       0.7383937581E-02   0.4080430265E-03   0.7475132411E-03 after      9 steps, step: 0.0004123289
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1899        -3.1900     -0.151444442054E-05 -0.167552158814E-05  -167.925872488     0.640E-02
 secdiag> predicted and actual gradient components,=    0.8053858380E-04    0.7768302543E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189942613       0.6398010323E-02   0.3458656943E-03   0.7539073094E-03 after     10 steps, step: 0.0004395890
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1899        -3.1900     -0.151447153485E-05 -0.167548603258E-05  -167.925872488     0.207E-01
 secdiag> predicted and actual gradient components,=    0.8050724887E-04    0.7765670303E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189934206       0.2065051349E-01   0.2635577397E-03   0.8230886612E-04 after     11 steps, step: 0.0007015590
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151446943164E-05 -0.167550425090E-05  -167.925872488     0.333E-02
 secdiag> predicted and actual gradient components,=    0.8051740963E-04    0.7766500685E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189950343       0.3328512690E-02   0.5058685356E-03   0.2423121291E-03 after     12 steps, step: 0.0002738293
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151447090957E-05 -0.167550385299E-05  -167.925872488     0.251E-02
 secdiag> predicted and actual gradient components,=    0.8051647171E-04    0.7766398827E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189951399       0.2505047298E-02   0.3311276858E-04   0.5389811367E-03 after     13 steps, step: 0.0000421520
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151448014662E-05 -0.167549680441E-05  -167.925872488     0.223E-02
 secdiag> predicted and actual gradient components,=    0.8050832889E-04    0.7765645413E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189953601       0.2233968740E-02   0.6901539951E-04   0.1021281452E-03 after     14 steps, step: 0.0001743473
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151448793417E-05 -0.167548944319E-05  -167.925872488     0.505E-02
 secdiag> predicted and actual gradient components,=    0.8050075451E-04    0.7764942301E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189953980       0.5047025371E-02   0.1189744857E-04   0.8091283987E-04 after     15 steps, step: 0.0001710020
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151448915631E-05 -0.167548915897E-05  -167.925872488     0.174E-02
 secdiag> predicted and actual gradient components,=    0.8050000133E-04    0.7764863426E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189955033       0.1744328694E-02   0.3299829534E-04   0.4489573999E-04 after     16 steps, step: 0.0000339615
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151449100372E-05 -0.167548776631E-05  -167.925872488     0.112E-02
 secdiag> predicted and actual gradient components,=    0.8049838129E-04    0.7764704972E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189955428       0.1122620455E-02   0.1238310464E-04   0.4538139589E-04 after     17 steps, step: 0.0000474546
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151449350483E-05 -0.167548554941E-05  -167.925872488     0.118E-02
 secdiag> predicted and actual gradient components,=    0.8049602229E-04    0.7764469994E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189955719       0.1181798701E-02   0.9131967138E-05   0.2151507065E-04 after     18 steps, step: 0.0000615139
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151449779651E-05 -0.167548165564E-05  -167.925872488     0.206E-02
 secdiag> predicted and actual gradient components,=    0.8049192957E-04    0.7764106110E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956081       0.2057906059E-02   0.1134500394E-04   0.2047697005E-04 after     19 steps, step: 0.0000993864
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450137764E-05 -0.167547835872E-05  -167.925872488     0.113E-02
 secdiag> predicted and actual gradient components,=    0.8048849054E-04    0.7763766138E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956353       0.1133966577E-02   0.8537764507E-05   0.1988276748E-04 after     20 steps, step: 0.0000884997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450095132E-05 -0.167547895558E-05  -167.925872488     0.759E-03
 secdiag> predicted and actual gradient components,=    0.8048900213E-04    0.7763823461E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956480       0.7585226198E-03   0.3973818645E-05   0.1251158281E-04 after     21 steps, step: 0.0000204888
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450089447E-05 -0.167547906926E-05  -167.925872488     0.724E-03
 secdiag> predicted and actual gradient components,=    0.8048908740E-04    0.7763839432E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956671       0.7240255971E-03   0.5977397554E-05   0.9951215961E-05 after     22 steps, step: 0.0000512134
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450097974E-05 -0.167547921137E-05  -167.925872488     0.129E-02
 secdiag> predicted and actual gradient components,=    0.8048911582E-04    0.7763826536E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956788       0.1286482609E-02   0.3671397417E-05   0.9648794752E-05 after     23 steps, step: 0.0000649933
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450103658E-05 -0.167547921137E-05  -167.925872488     0.585E-03
 secdiag> predicted and actual gradient components,=    0.8048908740E-04    0.7763820385E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956890       0.5852078679E-03   0.3202681074E-05   0.6874078374E-05 after     24 steps, step: 0.0000304390
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1900        -3.1900        -3.1900     -0.151450072394E-05 -0.167547960928E-05  -167.925872488     0.376E-03
 secdiag> predicted and actual gradient components,=    0.8048944267E-04    0.7763844779E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.189956944       0.3759503886E-03   0.1703567355E-05   0.4906248375E-05 after     25 steps, step: 0.0000317843
 xmylbfgs> Smallest eigenvalue converged in   25 steps. Eigenvalue=     -3.1899569 RMS force=      0.0003760 % changes=    0.17036E-05    0.49062E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0010002050
 beig> Overlap with previous vector=      0.9999919
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.776384E-04   -0.318996E+01  0.243384E-04  0.133100E+00    0.506781E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92587248677568823        0.3372621486E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92587248758425744        0.3250730163E-04 after      1 steps, step:  0.38845E-05
 mylbfgs> Energy and RMS force=    -167.92587248846805892        0.3789512196E-04 after      2 steps, step:  0.69971E-05
 mylbfgs> Energy and RMS force=    -167.92587248862335514        0.7014794516E-04 after      3 steps, step:  0.11613E-04
 mylbfgs> Energy and RMS force=    -167.92587248939580036        0.1778668018E-04 after      4 steps, step:  0.24028E-05
 mylbfgs> Energy and RMS force=    -167.92587248953884682        0.1419158670E-04 after      5 steps, step:  0.12942E-05
 mylbfgs> Energy and RMS force=    -167.92587248975831926        0.1568462347E-04 after      6 steps, step:  0.31625E-05
 mylbfgs> Energy and RMS force=    -167.92587248977412173        0.3751281642E-04 after      7 steps, step:  0.41444E-05
 mylbfgs> Energy and RMS force=    -167.92587248995243954        0.9512753820E-05 after      8 steps, step:  0.84193E-06
 mylbfgs> Energy and RMS force=    -167.92587248998279392        0.6144833449E-05 after      9 steps, step:  0.56847E-06
 mylbfgs> Energy and RMS force=    -167.92587249001880423        0.6940519012E-05 after     10 steps, step:  0.10930E-05
 mylbfgs> Energy and RMS force=    -167.92587249005782724        0.6499983622E-05 after     11 steps, step:  0.13648E-05
 mylbfgs> Energy and RMS force=    -167.92587249007308969        0.1470247768E-04 after     12 steps, step:  0.21824E-05
 mylbfgs> Energy and RMS force=    -167.92587249010239248        0.2760880127E-05 after     13 steps, step:  0.71898E-06
 mylbfgs> Energy and RMS force=    -167.92587249010628625        0.2175699067E-05 after     14 steps, step:  0.33220E-06
 mylbfgs> Energy and RMS force=    -167.92587249011464223        0.2478917743E-05 after     15 steps, step:  0.63360E-06
 mylbfgs> Energy and RMS force=    -167.92587249010927053        0.9323991934E-05 after     16 steps, step:  0.12921E-05
 mylbfgs> Energy and RMS force=    -167.92587249012149186        0.1556984064E-05 after     17 steps, step:  0.36316E-06
 mylbfgs> Energy and RMS force=    -167.92587249012237294        0.1191701919E-05 after     18 steps, step:  0.10447E-06
 mylbfgs> Energy and RMS force=    -167.92587249012416351        0.1184348373E-05 after     19 steps, step:  0.33999E-06
 mylbfgs> Energy and RMS force=    -167.92587249012515827        0.1651343221E-05 after     20 steps, step:  0.28283E-06
 mylbfgs> Energy and RMS force=    -167.92587249012566986        0.8099989677E-06 after     21 steps, step:  0.22658E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0055924404
 mylbfgs> Final energy is   -167.92587249012567    
 bfgsts> RMS grad=    0.8100003087E-06 subspace grad=    0.8099989677E-06 unscaled EF step length=    0.2433839989E-04
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1512095508E-05   -0.1673074394E-05
 Converged to TS (number of iterations):          3
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0502        -8.0502        -8.0502      0.957469802614E-03 -0.965520001785E-03  -165.791002147      4.61    
 secdiag> predicted and actual gradient components,=    0.9614949022        0.9614966607    
 xmylbfgs> Eigenvalue and RMS=    -8.050170914         4.613866944     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.821        -10.821        -10.821      0.951272070381E-03 -0.962093259801E-03  -165.791002147      3.16    
 secdiag> predicted and actual gradient components,=    0.9566826651        0.9566821852    
 xmylbfgs> Eigenvalue, RMS, % change=   -10.82115881        3.156031117        25.60712716     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.137        -12.137        -12.137      0.942474143415E-03 -0.954610896628E-03  -165.791002147      1.84    
 secdiag> predicted and actual gradient components,=    0.9485425200        0.9485422503    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.13672009        1.842094908        10.83951238        33.67095183     after      2 steps, step: 0.0790291900
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.637        -12.637        -12.637      0.932685359288E-03 -0.945322598596E-03  -165.791002147      1.16    
 secdiag> predicted and actual gradient components,=    0.9390039789        0.9390024908    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.63720524        1.155870386        3.960410062        14.37063331     after      3 steps, step: 0.0662424889
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.734        -12.734        -12.734      0.930657886528E-03 -0.943391598412E-03  -165.791002147      1.02    
 secdiag> predicted and actual gradient components,=    0.9370247425        0.9370230533    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.73367753        1.019798451       0.7576153456        4.688020734     after      4 steps, step: 0.0267079657
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.789        -12.789        -12.789      0.931478188562E-03 -0.944267626437E-03  -165.791002147     0.444    
 secdiag> predicted and actual gradient components,=    0.9378729075        0.9378714871    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.78940353       0.4439302759       0.4357200920        1.190034355     after      5 steps, step: 0.0087504456
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.818        -12.818        -12.818      0.931349746367E-03 -0.944167696872E-03  -165.791002147     0.327    
 secdiag> predicted and actual gradient components,=    0.9377587216        0.9377573840    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.81791628       0.3270800170       0.2224444770       0.6571953338     after      6 steps, step: 0.0096880455
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.841        -12.841        -12.841      0.930486745574E-03 -0.943328103489E-03  -165.791002147     0.268    
 secdiag> predicted and actual gradient components,=    0.9369074245        0.9369060368    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.84132385       0.2684464913       0.1822831473       0.4043221455     after      7 steps, step: 0.0130424017
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.855        -12.855        -12.855      0.929206335655E-03 -0.942061284064E-03  -165.791002147     0.266    
 secdiag> predicted and actual gradient components,=    0.9356338099        0.9356324184    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.85491435       0.2656987575       0.1057222413       0.2878126748     after      8 steps, step: 0.0152537639
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.856        -12.856        -12.856      0.928242380695E-03 -0.941098438119E-03  -165.791002147     0.308    
 secdiag> predicted and actual gradient components,=    0.9346704094        0.9346686688    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.85602336       0.3080641124       0.8626365145E-02   0.1143394865     after      9 steps, step: 0.0104808303
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.861        -12.861        -12.861      0.928743144613E-03 -0.941604443426E-03  -165.791002147     0.747E-01
 secdiag> predicted and actual gradient components,=    0.9351737940        0.9351722218    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86126471       0.7471742775E-01   0.4075298372E-01   0.4937583336E-01 after     10 steps, step: 0.0048848076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.862        -12.862        -12.862      0.928744977131E-03 -0.941606971679E-03  -165.791002147     0.545E-01
 secdiag> predicted and actual gradient components,=    0.9351759744        0.9351744265    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86196028       0.5447576608E-01   0.5408012134E-02   0.4615879193E-01 after     11 steps, step: 0.0011617493
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.863        -12.863        -12.863      0.928642920087E-03 -0.941506058240E-03  -165.791002147     0.548E-01
 secdiag> predicted and actual gradient components,=    0.9350744892        0.9350729577    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86310409       0.5482662450E-01   0.8892118143E-02   0.1429964939E-01 after     12 steps, step: 0.0039998705
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.863        -12.863        -12.863      0.928625781313E-03 -0.941488953345E-03  -165.791002147     0.103    
 secdiag> predicted and actual gradient components,=    0.9350573673        0.9350558585    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86313794       0.1025637976       0.2631647725E-03   0.9155259515E-02 after     13 steps, step: 0.0028523351
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928600341780E-03 -0.941463942013E-03  -165.791002147     0.230E-01
 secdiag> predicted and actual gradient components,=    0.9350321419        0.9350306107    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86356617       0.2295039411E-01   0.3329020733E-02   0.3592176745E-02 after     14 steps, step: 0.0008806287
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928592462913E-03 -0.941456115527E-03  -165.791002147     0.123E-01
 secdiag> predicted and actual gradient components,=    0.9350242892        0.9350227527    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86361850       0.1232976299E-01   0.4068231437E-03   0.3735830334E-02 after     15 steps, step: 0.0003430042
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928581357158E-03 -0.941445047687E-03  -165.791002147     0.105E-01
 secdiag> predicted and actual gradient components,=    0.9350132024        0.9350116631    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86365652       0.1045149840E-01   0.2955735345E-03   0.7023954758E-03 after     16 steps, step: 0.0005481062
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928561740750E-03 -0.941425451117E-03  -165.791002147     0.669E-02
 secdiag> predicted and actual gradient components,=    0.9349935959        0.9349920498    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86367626       0.6692912535E-02   0.1534413296E-03   0.4490144106E-03 after     17 steps, step: 0.0004156441
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928549056681E-03 -0.941412770146E-03  -165.791002147     0.106E-01
 secdiag> predicted and actual gradient components,=    0.9349809134        0.9349793744    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86367934       0.1056401925E-01   0.2396951754E-04   0.1774108103E-03 after     18 steps, step: 0.0003500526
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928546603262E-03 -0.941410322412E-03  -165.791002147     0.333E-02
 secdiag> predicted and actual gradient components,=    0.9349784628        0.9349769193    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368501       0.3325642538E-02   0.4405836472E-04   0.6802787170E-04 after     19 steps, step: 0.0000877444
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928544944003E-03 -0.941408664659E-03  -165.791002147     0.233E-02
 secdiag> predicted and actual gradient components,=    0.9349768043        0.9349752600    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368651       0.2328595080E-02   0.1163011780E-04   0.5568847740E-04 after     20 steps, step: 0.0000642765
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928541529333E-03 -0.941405251609E-03  -165.791002147     0.195E-02
 secdiag> predicted and actual gradient components,=    0.9349733905        0.9349718466    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368817       0.1948745597E-02   0.1294574561E-04   0.2457586191E-04 after     21 steps, step: 0.0001376628
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928540740716E-03 -0.941404463930E-03  -165.791002147     0.177E-02
 secdiag> predicted and actual gradient components,=    0.9349726023        0.9349710583    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368915       0.1767986792E-02   0.7577181760E-05   0.2052292639E-04 after     22 steps, step: 0.0001304422
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928540984546E-03 -0.941404707618E-03  -165.791002147     0.303E-02
 secdiag> predicted and actual gradient components,=    0.9349728461        0.9349713040    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368898       0.3034498692E-02   0.1293202820E-05   0.6283979038E-05 after     23 steps, step: 0.0000990412
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928541508756E-03 -0.941405232311E-03  -165.791002147     0.528E-03
 secdiag> predicted and actual gradient components,=    0.9349733705        0.9349718276    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368943       0.5281659951E-03   0.3514154928E-05   0.2220952153E-05 after     24 steps, step: 0.0000517674
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.864        -12.864        -12.864      0.928541702365E-03 -0.941405425948E-03  -165.791002147     0.409E-03
 secdiag> predicted and actual gradient components,=    0.9349735642        0.9349720211    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.86368946       0.4092412488E-03   0.2242780875E-06   0.3738433007E-05 after     25 steps, step: 0.0000063307
 xmylbfgs> Smallest eigenvalue converged in   25 steps. Eigenvalue=    -12.8636895 RMS force=      0.0004092 % changes=    0.22428E-06    0.37384E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008999522
 beig> Overlap with previous vector=      0.9727797
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.934972E+00   -0.128637E+02  0.723031E-01  0.110000E+00    0.525454E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75599140601437398        0.4306149120E-01 after      0 steps
 energy increase:    -165.755991406014     to     -165.675579478694     decreasing step to  0.20000000E-02
 mylbfgs> Energy and RMS force=    -165.75604214780062762        0.5258175913E-01 after      1 steps, step:  0.20000E-02
 mylbfgs> Energy and RMS force=    -165.75630239188663495        0.1392302739E-01 after      2 steps, step:  0.86457E-03
 mylbfgs> Energy and RMS force=    -165.75634537288004822        0.1016426081E-01 after      3 steps, step:  0.34925E-03
 mylbfgs> Energy and RMS force=    -165.75642289417683628        0.8661197782E-02 after      4 steps, step:  0.11697E-02
 mylbfgs> Energy and RMS force=    -165.75646353829915824        0.7509816447E-02 after      5 steps, step:  0.89866E-03
 mylbfgs> Energy and RMS force=    -165.75642297303619443        0.2970655246E-01 after      6 steps, step:  0.20228E-02
 mylbfgs> Energy and RMS force=    -165.75650017366785960        0.3794460211E-02 after      7 steps, step:  0.69973E-03
 mylbfgs> Energy and RMS force=    -165.75650339699012648        0.3102674015E-02 after      8 steps, step:  0.11195E-03
 mylbfgs> Energy and RMS force=    -165.75651221193783158        0.3358695966E-02 after      9 steps, step:  0.63346E-03
 mylbfgs> Energy and RMS force=    -165.75650670222552208        0.9292294302E-02 after     10 steps, step:  0.47690E-03
 mylbfgs> Energy and RMS force=    -165.75651502671260573        0.1432001847E-02 after     11 steps, step:  0.24965E-03
 mylbfgs> Energy and RMS force=    -165.75651548899392651        0.1065902812E-02 after     12 steps, step:  0.45241E-04
 mylbfgs> Energy and RMS force=    -165.75651646273195183        0.6666883897E-03 after     13 steps, step:  0.17566E-03
 mylbfgs> Energy and RMS force=    -165.75651672724555397        0.3272500755E-03 after     14 steps, step:  0.87330E-04
 mylbfgs> Energy and RMS force=    -165.75651677098397840        0.3397127058E-03 after     15 steps, step:  0.56295E-04
 mylbfgs> Energy and RMS force=    -165.75651679898118118        0.2317203484E-03 after     16 steps, step:  0.18977E-04
 mylbfgs> Energy and RMS force=    -165.75651681082783284        0.1315376388E-03 after     17 steps, step:  0.10328E-04
 mylbfgs> Energy and RMS force=    -165.75651682260502184        0.1013006304E-03 after     18 steps, step:  0.16229E-04
 mylbfgs> Energy and RMS force=    -165.75651683277229154        0.1600492107E-03 after     19 steps, step:  0.27134E-04
 mylbfgs> Energy and RMS force=    -165.75651683821635629        0.1163136209E-03 after     20 steps, step:  0.20137E-04
 bfgsts> RMS grad=    0.3975478823E-02 subspace grad=    0.1163136209E-03 unscaled EF step length=    0.7230306973E-01

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.329        -11.329        -11.329      0.367698549439E-04 -0.480989954212E-04  -165.756516838      2.53    
 secdiag> predicted and actual gradient components,=    0.4243442518E-01    0.4242832716E-01
 xmylbfgs> Eigenvalue and RMS=    -11.32911290         2.534007025     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.6862        -9.6862        -9.6863      0.373555533315E-04 -0.470417928682E-04  -165.756516838      6.61    
 secdiag> predicted and actual gradient components,=    0.4219867310E-01    0.4220204464E-01
 xmylbfgs> Eigenvalue, RMS, % change=   -9.686209620        6.614268064        16.96126088     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.854        -11.854        -11.854      0.364708063785E-04 -0.483246887200E-04  -165.756516838     0.694    
 secdiag> predicted and actual gradient components,=    0.4239774755E-01    0.4239493520E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.85385164       0.6944745358        18.28639405        4.426736167     after      2 steps, step: 0.0648020034
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.898        -11.898        -11.898      0.364424483905E-04 -0.483409086200E-04  -165.756516838     0.477    
 secdiag> predicted and actual gradient components,=    0.4239167851E-01    0.4238905989E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.89842934       0.4766476863       0.3746519614        18.59253567     after      3 steps, step: 0.0073863408
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.956        -11.956        -11.956      0.363798534977E-04 -0.483362521777E-04  -165.756516838     0.177    
 secdiag> predicted and actual gradient components,=    0.4235805284E-01    0.4235617642E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.95636772       0.1774692202       0.4845817969       0.8574182632     after      4 steps, step: 0.0219130156
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.962        -11.962        -11.962      0.363661903293E-04 -0.483282698838E-04  -165.756516838     0.217    
 secdiag> predicted and actual gradient components,=    0.4234723011E-01    0.4234550836E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96204852       0.2165319010       0.4749022221E-01   0.5318418902     after      5 steps, step: 0.0079663643
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.966        -11.966        -11.966      0.363604552547E-04 -0.483261308659E-04  -165.756516838     0.949E-01
 secdiag> predicted and actual gradient components,=    0.4234329306E-01    0.4234161133E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96564455       0.9489572088E-01   0.3005291268E-01   0.7752886270E-01 after      6 steps, step: 0.0041876264
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.967        -11.967        -11.967      0.363604174254E-04 -0.483270655707E-04  -165.756516838     0.563E-01
 secdiag> predicted and actual gradient components,=    0.4234374150E-01    0.4234203697E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96661722       0.5631980263E-01   0.8128172032E-02   0.3817864196E-01 after      7 steps, step: 0.0017395727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.967        -11.967        -11.967      0.363600451863E-04 -0.483273739178E-04  -165.756516838     0.484E-01
 secdiag> predicted and actual gradient components,=    0.4234370955E-01    0.4234196953E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96729786       0.4836697083E-01   0.5687516731E-02   0.1381522647E-01 after      8 steps, step: 0.0022002216
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363576425286E-04 -0.483253868424E-04  -165.756516838     0.756E-01
 secdiag> predicted and actual gradient components,=    0.4234151469E-01    0.4233979964E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96771339       0.7556457043E-01   0.3472124695E-02   0.9159443948E-02 after      9 steps, step: 0.0033803597
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363570358388E-04 -0.483250894092E-04  -165.756516838     0.253E-01
 secdiag> predicted and actual gradient components,=    0.4234106262E-01    0.4233935436E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96802263       0.2526453486E-01   0.2583884911E-02   0.6055919890E-02 after     10 steps, step: 0.0009561775
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363570277955E-04 -0.483251334629E-04  -165.756516838     0.139E-01
 secdiag> predicted and actual gradient components,=    0.4234108063E-01    0.4233937190E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96807463       0.1386021001E-01   0.4344722417E-03   0.3018345926E-02 after     11 steps, step: 0.0003779866
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363567539807E-04 -0.483248967100E-04  -165.756516838     0.875E-02
 secdiag> predicted and actual gradient components,=    0.4234082535E-01    0.4233912219E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96811180       0.8748199019E-02   0.3105833411E-03   0.7450542334E-03 after     12 steps, step: 0.0004276208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363565477812E-04 -0.483247168575E-04  -165.756516838     0.884E-02
 secdiag> predicted and actual gradient components,=    0.4234063232E-01    0.4233892477E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96813814       0.8841361036E-02   0.2200573336E-03   0.5306399913E-03 after     13 steps, step: 0.0005917330
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363562037080E-04 -0.483243700842E-04  -165.756516838     0.158E-01
 secdiag> predicted and actual gradient components,=    0.4234028690E-01    0.4233859052E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96813546       0.1575181722E-01   0.2235755564E-04   0.1976998272E-03 after     14 steps, step: 0.0005281683
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563392511E-04 -0.483245185876E-04  -165.756516838     0.242E-02
 secdiag> predicted and actual gradient components,=    0.4234042892E-01    0.4233872572E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96814850       0.2420451893E-02   0.1089332577E-03   0.8657572638E-04 after     15 steps, step: 0.0001988345
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563571568E-04 -0.483245372038E-04  -165.756516838     0.168E-02
 secdiag> predicted and actual gradient components,=    0.4234044718E-01    0.4233874313E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96814913       0.1682542122E-02   0.5280545353E-05   0.1142137973E-03 after     16 steps, step: 0.0000346203
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563486019E-04 -0.483245294731E-04  -165.756516838     0.165E-02
 secdiag> predicted and actual gradient components,=    0.4234043904E-01    0.4233873498E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96814995       0.1654472561E-02   0.6813549984E-05   0.1209409498E-04 after     17 steps, step: 0.0000949139
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563330268E-04 -0.483245140117E-04  -165.756516838     0.285E-02
 secdiag> predicted and actual gradient components,=    0.4234042352E-01    0.4233871942E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96815008       0.2845438322E-02   0.1084181438E-05   0.7897731348E-05 after     18 steps, step: 0.0000797487
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563332257E-04 -0.483245145233E-04  -165.756516838     0.823E-03
 secdiag> predicted and actual gradient components,=    0.4234042387E-01    0.4233872013E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96815041       0.8230519693E-03   0.2765081980E-05   0.3849263388E-05 after     19 steps, step: 0.0000220321
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.968        -11.968        -11.968      0.363563309520E-04 -0.483245123633E-04  -165.756516838     0.439E-03
 secdiag> predicted and actual gradient components,=    0.4234042166E-01    0.4233871818E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.96815048       0.4392588486E-03   0.6174905343E-06   0.3382572497E-05 after     20 steps, step: 0.0000152027
 xmylbfgs> Smallest eigenvalue converged in   20 steps. Eigenvalue=    -11.9681505 RMS force=      0.0004393 % changes=    0.61749E-06    0.33826E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007794171
 beig> Overlap with previous vector=      0.9978536
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.423387E-01   -0.119682E+02  0.353757E-02  0.121000E+00    0.157028E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75644187170098576        0.3719277874E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -165.75644193160343320        0.1759443150E-03 after      1 steps, step:  0.52676E-04
 mylbfgs> Energy and RMS force=    -165.75644195107898327        0.1126319545E-03 after      2 steps, step:  0.18874E-04
 mylbfgs> Energy and RMS force=    -165.75644195352899146        0.1713084253E-03 after      3 steps, step:  0.15820E-04
 mylbfgs> Energy and RMS force=    -165.75644195743819864        0.4792343833E-04 after      4 steps, step:  0.41982E-05
 mylbfgs> Energy and RMS force=    -165.75644195805622871        0.3641020882E-04 after      5 steps, step:  0.15675E-05
 mylbfgs> Energy and RMS force=    -165.75644195932031266        0.3342959900E-04 after      6 steps, step:  0.61011E-05
 mylbfgs> Energy and RMS force=    -165.75644195947333515        0.5213285935E-04 after      7 steps, step:  0.49129E-05
 mylbfgs> Energy and RMS force=    -165.75644195979467099        0.1023718622E-04 after      8 steps, step:  0.11194E-05
 mylbfgs> Energy and RMS force=    -165.75644195982178530        0.6243291187E-05 after      9 steps, step:  0.36642E-06
 mylbfgs> Energy and RMS force=    -165.75644195984787643        0.6006423177E-05 after     10 steps, step:  0.66356E-06
 mylbfgs> Energy and RMS force=    -165.75644195987007379        0.5347572181E-05 after     11 steps, step:  0.80007E-06
 mylbfgs> Energy and RMS force=    -165.75644195986546947        0.1254178920E-04 after     12 steps, step:  0.11810E-05
 mylbfgs> Energy and RMS force=    -165.75644195988525098        0.2645966974E-05 after     13 steps, step:  0.37832E-06
 mylbfgs> Energy and RMS force=    -165.75644195988769525        0.2225421606E-05 after     14 steps, step:  0.10838E-06
 mylbfgs> Energy and RMS force=    -165.75644195989394802        0.2320727219E-05 after     15 steps, step:  0.49902E-06
 mylbfgs> Energy and RMS force=    -165.75644195989619334        0.3720540939E-05 after     16 steps, step:  0.52567E-06
 mylbfgs> Energy and RMS force=    -165.75644195989826812        0.9026113402E-06 after     17 steps, step:  0.24434E-06
 mylbfgs> Energy and RMS force=    -165.75644195989852392        0.5205655157E-06 after     18 steps, step:  0.64307E-07
 mylbfgs> Energy and RMS force=    -165.75644195989869445        0.4372372874E-06 after     19 steps, step:  0.58041E-07
 mylbfgs> Energy and RMS force=    -165.75644195989892182        0.6332936819E-06 after     20 steps, step:  0.98348E-07
 bfgsts> RMS grad=    0.4992539857E-05 subspace grad=    0.6332936819E-06 unscaled EF step length=    0.3537571524E-02

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.934        -11.934        -11.934     -0.591205736100E-05 -0.602165349051E-05  -165.756441960     0.128    
 secdiag> predicted and actual gradient components,=    0.5479806475E-04    0.5287514388E-04
 xmylbfgs> Eigenvalue and RMS=    -11.93367981        0.1277004730     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.7329        -7.7329        -7.7329     -0.382146163247E-05 -0.391142793887E-05  -165.756441960      8.73    
 secdiag> predicted and actual gradient components,=    0.4498315320E-04    0.5266367831E-04
 xmylbfgs> Eigenvalue, RMS, % change=   -7.732863821        8.727757121        54.32419455     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591280692674E-05 -0.602214458922E-05  -165.756441960     0.425E-01
 secdiag> predicted and actual gradient components,=    0.5466883124E-04    0.5287569708E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93492047       0.4249321913E-01    35.20808254       0.1039524570E-01 after      2 steps, step: 0.0981624664
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591296782204E-05 -0.602218904078E-05  -165.756441960     0.257E-01
 secdiag> predicted and actual gradient components,=    0.5461060937E-04    0.5287588940E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93512578       0.2574097847E-01   0.1720198610E-02    35.20919709     after      3 steps, step: 0.0007065281
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591305013131E-05 -0.602221172130E-05  -165.756441960     0.188E-01
 secdiag> predicted and actual gradient components,=    0.5458079499E-04    0.5287591826E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93523084       0.1878695799E-01   0.8802685191E-03   0.2600451987E-02 after      4 steps, step: 0.0006250816
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591309742504E-05 -0.602223212809E-05  -165.756441960     0.724E-02
 secdiag> predicted and actual gradient components,=    0.5456735153E-04    0.5287590414E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93529840       0.7239979836E-02   0.5660192600E-03   0.1446282797E-02 after      5 steps, step: 0.0007664511
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310194409E-05 -0.602223445867E-05  -165.756441960     0.808E-02
 secdiag> predicted and actual gradient components,=    0.5456625729E-04    0.5287580917E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93530534       0.8084856133E-02   0.5819137666E-04   0.6242103073E-03 after      6 steps, step: 0.0003354237
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310285358E-05 -0.602223829560E-05  -165.756441960     0.343E-02
 secdiag> predicted and actual gradient components,=    0.5456772101E-04    0.5287582234E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531003       0.3426958339E-02   0.3927027738E-04   0.9746163118E-04 after      7 steps, step: 0.0001093358
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310302411E-05 -0.602223977353E-05  -165.756441960     0.212E-02
 secdiag> predicted and actual gradient components,=    0.5456837471E-04    0.5287583308E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531167       0.2116409377E-02   0.1378055422E-04   0.5305082618E-04 after      8 steps, step: 0.0000780745
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310273990E-05 -0.602224130830E-05  -165.756441960     0.182E-02
 secdiag> predicted and actual gradient components,=    0.5456928420E-04    0.5287583729E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531301       0.1816705326E-02   0.1117040294E-04   0.2495095561E-04 after      9 steps, step: 0.0001201701
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310413256E-05 -0.602223965984E-05  -165.756441960     0.505E-02
 secdiag> predicted and actual gradient components,=    0.5456776364E-04    0.5287583950E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531273       0.5046107457E-02   0.2356047611E-05   0.8814355587E-05 after     10 steps, step: 0.0001481984
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310441678E-05 -0.602224042723E-05  -165.756441960     0.790E-03
 secdiag> predicted and actual gradient components,=    0.5456800523E-04    0.5287584350E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531382       0.7899750075E-03   0.9173774978E-05   0.6817727583E-05 after     11 steps, step: 0.0000473437
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.935        -11.935        -11.935     -0.591310458731E-05 -0.602224031354E-05  -165.756441960     0.486E-03
 secdiag> predicted and actual gradient components,=    0.5456786312E-04    0.5287584648E-04
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.93531388       0.4855651542E-03   0.4480845951E-06   0.9621859532E-05 after     12 steps, step: 0.0000102144
 xmylbfgs> Smallest eigenvalue converged in   12 steps. Eigenvalue=    -11.9353139 RMS force=      0.0004856 % changes=    0.44808E-06    0.96219E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007726653
 beig> Overlap with previous vector=      0.9999943
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.528758E-04   -0.119353E+02  0.443020E-05  0.133100E+00    0.331389E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75644195978182438        0.6326930274E-06 after      0 steps
 mylbfgs> Diagonal inverse Hessian elements are now         0.0086222364
 mylbfgs> Final energy is   -165.75644195978182    
 bfgsts> RMS grad=    0.6326930277E-06 subspace grad=    0.6326930274E-06 unscaled EF step length=    0.4430201588E-05
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.5913221685E-05   -0.6022357411E-05
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.92587249012567     
  -165.75644195978182     
 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   -0.318996E+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=    -167.925872490126        -167.925964252120        -167.926110504393       -0.238014267154085E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926110504393        -167.926233987826       -0.361497700794189E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926233987827        -167.926322669611       -0.450179485568469E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926322669611        -167.926382133595       -0.509643469825960E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926382133595        -167.926420646454       -0.548156328363802E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926420646454        -167.926445117903       -0.572627776932677E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926445117903        -167.926460496779       -0.588006653600814E-03
 path> golden section + pushoff, energy, delta, step:     -167.926460496779       -0.588006653600814E-03    0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92646528838548647        0.6098425854E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92648851473964555        0.6497153868E-02 after      1 steps, step:  0.42398E-03
 mylbfgs> Energy and RMS force=    -167.92658209221241350        0.1584298359E-01 after      2 steps, step:  0.21219E-02
 mylbfgs> Energy and RMS force=    -167.92686523263338927        0.3910892713E-01 after      3 steps, step:  0.71028E-02
 mylbfgs> Energy and RMS force=    -167.92779198425350273        0.8671187412E-01 after      4 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.92797919600042178        0.1498038861     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.3526123832E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.92844255056652969        0.1774069480     after      6 steps, step:  0.89321E-02
 mylbfgs> Energy and RMS force=    -167.92924513987387058        0.2369714984     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1102979506E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.92986570354074161        0.2957864685     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5967207610E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.93035909506406256        0.3522079564     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7999611684E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.93113075361299025        0.4061158212     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1309900723E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93237857623540776        0.4592919778     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1226587363E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93362919375601905        0.5122923984     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7820610650E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.93453550814987807        0.5652417628     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5504527835E-02 reversing step
 mylbfgs> Energy and RMS force=    -167.93523224453926446        0.6176597451     after     14 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93528252158870373        0.5620159394     after     15 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93600543837442274        0.5027493694     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93748563241692295        0.4335600471     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93899945158074161        0.4804872931     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93911818215181597        0.5378616783     after     19 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1026132933E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93961630792622941        0.5611901150     after     20 steps, step:  0.99590E-02
 mylbfgs> Energy and RMS force=    -167.94184081151749410        0.5484483321     after     21 steps, step:  0.23587E-02
 mylbfgs> Energy and RMS force=    -167.94336540357107879        0.4784042120     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94401408840241174        0.4101646434     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94420047899936321        0.4554589183     after     24 steps, step:  0.14251E-01
 mylbfgs> Energy and RMS force=    -167.94423545699476108        0.4412184280     after     25 steps, step:  0.36214E-02
 mylbfgs> Energy and RMS force=    -167.94445974555506496        0.4455825537     after     26 steps, step:  0.19421E-02
 mylbfgs> Energy and RMS force=    -167.94660764889130178        0.4902084779     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.94873057673757444        0.5324202637     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95132882213511039        0.5686595926     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95438599863197737        0.6002003143     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95797145336297262        0.6271699216     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.96219358557056012        0.6488990838     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.96729634417701504        0.6633923995     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.97360637085324697        0.6676967341     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.98176545784750147        0.6558337162     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.99201998025105809        0.6235818213     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.00846669182314486        0.5276916787     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01384962655157551        0.5171576791     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.03048007932528662        0.3397904097     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.04533744769702253        0.2886281323     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.07362027334096410        0.2128210697     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09555578883200155        0.1841731786     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.11101107688554634        0.1613390575     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.12532758845006242        0.1860173963     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.13657670719803150        0.1907975381     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.14785301587895106        0.1950407708     after     46 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15994314375200247        0.2136830509     after     47 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.17164401925364814        0.2099528224     after     48 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.18442963342778285        0.2081754454     after     49 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.19740891592996945        0.2075001348     after     50 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21057105618294258        0.2036082845     after     51 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.22407061661451166        0.2037645173     after     52 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23779224212913164        0.2051792994     after     53 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.25178993649083736        0.2081570131     after     54 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.26606955325578951        0.2136648527     after     55 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.28072138686974313        0.2203265390     after     56 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.29548307192885659        0.2290232370     after     57 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.31075239142327860        0.2390319358     after     58 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.32582557054905692        0.2511074655     after     59 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.34149785135926436        0.2642773021     after     60 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.35699462528435788        0.2793816802     after     61 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.37292909561372767        0.2955814670     after     62 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.38880430106149788        0.3134833543     after     63 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.40497996008431869        0.3326315459     after     64 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.42113681402238967        0.3532648046     after     65 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.43752691728238347        0.3753828821     after     66 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.45393547522979816        0.3985016195     after     67 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.47046859725037393        0.4235182200     after     68 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.48719506312062322        0.4487525840     after     69 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.50388797400503904        0.4759541438     after     70 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.52110091014864679        0.5030673839     after     71 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.53809584768623608        0.5318707629     after     72 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.55586552562158431        0.5603157670     after     73 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.57359806411787417        0.5896181309     after     74 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.59190466648419715        0.6189354814     after     75 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.61107320150733813        0.6478368759     after     76 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.63018770345306052        0.6774967938     after     77 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.65098531215690514        0.7051870148     after     78 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.67189461925104865        0.7348316772     after     79 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.69451581281694530        0.7614039155     after     80 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.71786079745612597        0.7906873417     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.74241900241705139        0.8176295193     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.76855456690967117        0.8448277503     after     83 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.79517129029576950        0.8735149092     after     84 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.82402049917152453        0.8994493152     after     85 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.85265918576462241        0.9290874467     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.88360898373699115        0.9561733386     after     87 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.91481845244729243        0.9854983413     after     88 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.94782608729587992         1.014003349     after     89 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.98158529446865828         1.043312788     after     90 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.01682499438359741         1.072495438     after     91 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.05304753368216097         1.101710430     after     92 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.09064987710092964         1.130987186     after     93 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.12939129666449389         1.159520576     after     94 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.16949527074035586         1.188451472     after     95 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.21089666189311629         1.215447326     after     96 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.25358642387070063         1.243833315     after     97 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.29780975918598074         1.268804905     after     98 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.34333247579664317         1.295561021     after     99 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.39090953058288846         1.319149603     after    100 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.43987356655210874         1.342604527     after    101 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.49148555219682066         1.366214717     after    102 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.54402919679250772         1.384300652     after    103 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.59978344858811283         1.407642817     after    104 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.65681157591870942         1.421958885     after    105 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.71720698200644506         1.441598977     after    106 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.77955800273903719         1.453814377     after    107 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.84535395846728534         1.467092480     after    108 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.91450462027754043         1.476593637     after    109 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.98588157413243493         1.486377854     after    110 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.06156309309105268         1.490886436     after    111 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.13930678337206359         1.495704700     after    112 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.22167110438016380         1.496077486     after    113 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.30612930134171279         1.494846275     after    114 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.39344812800223394         1.492080650     after    115 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.48537909300816295         1.480910367     after    116 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.57641384106645432         1.475826671     after    117 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.67391422067356643         1.454338249     after    118 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.77122233149421504         1.438671700     after    119 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.87289691310590456         1.410984324     after    120 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.97751651329039646         1.380287858     after    121 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.08283094773375410         1.345405072     after    122 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.19235599098053058         1.297625176     after    123 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.30010494162794998         1.252528093     after    124 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.41207776254483974         1.192409676     after    125 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.52055963622777313         1.134251781     after    126 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.63030966810464406         1.073464050     after    127 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.73416928060538567         1.011348477     after    128 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.83469611436021296        0.9566072872     after    129 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.92834044004257521        0.9051168093     after    130 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.01645731762891955        0.8600131437     after    131 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.09775028202744807        0.8255552735     after    132 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.17304688612645691        0.7979257360     after    133 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.24339143545552133        0.7753116040     after    134 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.30908050553131261        0.7610061020     after    135 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.37234751695780233        0.7476249794     after    136 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.43249297393617780        0.7353336166     after    137 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.49131412677115804        0.7214175941     after    138 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.54857787568403182        0.6950872656     after    139 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.60466305286351485        0.6699062265     after    140 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.66004178399026614        0.6189671971     after    141 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.71322345042224811        0.5612890333     after    142 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.76291286806494440        0.4848993745     after    143 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.80728289865473357        0.3773801587     after    144 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.84198891749522886        0.2613368422     after    145 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.86356865450099463        0.1390206501     after    146 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.87155013897577760        0.8481946867E-01 after    147 steps, step:  0.15994E-01
 mylbfgs> Energy and RMS force=    -172.87438507421882150        0.4919553236E-01 after    148 steps, step:  0.76183E-02
 mylbfgs> Energy and RMS force=    -172.87569447138560008        0.3756142297E-01 after    149 steps, step:  0.68442E-02
 mylbfgs> Energy and RMS force=    -172.87629984355808688        0.3146972816E-01 after    150 steps, step:  0.40349E-02
 mylbfgs> Energy and RMS force=    -172.87689423717000636        0.2480784395E-01 after    151 steps, step:  0.41245E-02
 mylbfgs> Energy and RMS force=    -172.87741494063897107        0.2808458232E-01 after    152 steps, step:  0.69010E-02
 mylbfgs> Energy and RMS force=    -172.87756632515913680        0.2480944901E-01 after    153 steps, step:  0.32776E-02
 mylbfgs> Energy and RMS force=    -172.87766983843306434        0.9136324814E-02 after    154 steps, step:  0.12219E-02
 mylbfgs> Energy and RMS force=    -172.87769928038866851        0.5794919200E-02 after    155 steps, step:  0.56085E-03
 mylbfgs> Energy and RMS force=    -172.87771907769007385        0.4327373651E-02 after    156 steps, step:  0.69357E-03
 mylbfgs> Energy and RMS force=    -172.87773064671574730        0.3422407864E-02 after    157 steps, step:  0.66512E-03
 mylbfgs> Energy and RMS force=    -172.87773234834770619        0.3407184995E-02 after    158 steps, step:  0.44184E-03
 mylbfgs> Energy and RMS force=    -172.87773468224793305        0.1092601641E-02 after    159 steps, step:  0.16443E-03
 mylbfgs> Energy and RMS force=    -172.87773514374086403        0.8053625037E-03 after    160 steps, step:  0.66997E-04
 mylbfgs> Energy and RMS force=    -172.87773579351133435        0.7488554048E-03 after    161 steps, step:  0.14832E-03
 mylbfgs> Energy and RMS force=    -172.87773619523625257        0.7188504648E-03 after    162 steps, step:  0.13570E-03
 mylbfgs> Energy and RMS force=    -172.87773632764938725        0.4412652881E-03 after    163 steps, step:  0.10084E-03
 mylbfgs> Energy and RMS force=    -172.87773637598323262        0.1884341858E-03 after    164 steps, step:  0.21809E-04
 mylbfgs> Energy and RMS force=    -172.87773639165655482        0.1364142204E-03 after    165 steps, step:  0.14161E-04
 mylbfgs> Energy and RMS force=    -172.87773640548718390        0.8783276476E-04 after    166 steps, step:  0.21497E-04
 mylbfgs> Energy and RMS force=    -172.87773640820807941        0.1081583809E-03 after    167 steps, step:  0.14703E-04
 mylbfgs> Energy and RMS force=    -172.87773641021772164        0.3273804442E-04 after    168 steps, step:  0.36425E-05
 mylbfgs> Energy and RMS force=    -172.87773641057853524        0.2367492938E-04 after    169 steps, step:  0.17387E-05
 mylbfgs> Energy and RMS force=    -172.87773641095196808        0.1610609836E-04 after    170 steps, step:  0.29968E-05
 mylbfgs> Energy and RMS force=    -172.87773641111820666        0.9342637347E-05 after    171 steps, step:  0.25083E-05
 mylbfgs> Energy and RMS force=    -172.87773641113662393        0.1132742204E-04 after    172 steps, step:  0.14387E-05
 mylbfgs> Energy and RMS force=    -172.87773641116046974        0.3467576823E-05 after    173 steps, step:  0.41779E-06
 mylbfgs> Energy and RMS force=    -172.87773641116552881        0.2472259381E-05 after    174 steps, step:  0.21377E-06
 mylbfgs> Energy and RMS force=    -172.87773641117118473        0.1637175762E-05 after    175 steps, step:  0.42380E-06
 mylbfgs> Energy and RMS force=    -172.87773641117286161        0.1489399255E-05 after    176 steps, step:  0.26966E-06
 mylbfgs> Energy and RMS force=    -172.87773641117308898        0.8848754004E-06 after    177 steps, step:  0.13743E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0080646105
 mylbfgs> Final energy is   -172.87773641117309    
 Plus  side of path:                     178 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=    -167.925872490126        -167.925966794679        -167.926121268655       -0.248778529794436E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926121268656        -167.926254307378       -0.381817252502969E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926254307378        -167.926351057834       -0.478567708682931E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926351057834        -167.926416441587       -0.543951461594361E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926416441587        -167.926458994596       -0.586504469993088E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926458994596        -167.926486114648       -0.613624522657119E-03
 golden> energy at ts, C and D and diff=    -167.925872490126        -167.926486114648        -167.926503189775       -0.630699649491362E-03
 path> golden section - pushoff, energy, delta, step:     -167.926503189775       -0.630699649491362E-03   -0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.92650851483793417        0.6649422626E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.92653942026416303        0.7278634253E-02 after      1 steps, step:  0.50405E-03
 mylbfgs> Energy and RMS force=    -167.92669079779963681        0.2064362679E-01 after      2 steps, step:  0.30587E-02
 mylbfgs> Energy and RMS force=    -167.92719089251599485        0.5505808348E-01 after      3 steps, step:  0.10472E-01
 mylbfgs> Energy and RMS force=    -167.92842878386397842        0.1105919600     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6788784548E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93048623247813111        0.1597979232     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7177220565E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93351197357895899        0.2086137699     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7527093264E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.93744127681162581        0.2624351102     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7224298216E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.94189447741973709        0.3282253124     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6165109947E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.94637504692244079        0.4070214815     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.4866266409E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.95051271285265670        0.4941775795     after     10 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95327006041338791        0.5915818301     after     11 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95585541567589871        0.6756704232     after     12 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.96120430190475759        0.7207850921     after     13 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.97153102433250638        0.7210211030     after     14 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.98887121728665761        0.6640064053     after     15 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01447281035783021        0.5383359758     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.04371582881654490        0.4177382859     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.05910734846290211        0.3303761719     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.08123316023858251        0.2587324091     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09225317653891807        0.1615299523     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09789459598366079        0.1465874599     after     21 steps, step:  0.68135E-02
 mylbfgs> Energy and RMS force=    -168.10458161476211103        0.1537785760     after     22 steps, step:  0.11209E-01
 mylbfgs> Energy and RMS force=    -168.11358698997608485        0.1950738045     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.12299467912760065        0.1830462596     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.13250849540307286        0.1845261709     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.14216804030235153        0.1875504887     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15201350433144967        0.1782999476     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.16156733685008362        0.1815917185     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.17110149318321533        0.1680883973     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.18046490482677768        0.1600759517     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.18930855885534470        0.1439692713     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.19785693357863465        0.1322481788     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.20582711165840806        0.1159285135     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21312151691995496        0.1082845663     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.21971794968152381        0.1083081711     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.22553569195281398        0.1078247813     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23070016521594994        0.1071025826     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23538556566222724        0.1111879770     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.23971641041813996        0.7640475309E-01 after     39 steps, step:  0.12235E-01
 mylbfgs> Energy and RMS force=    -168.24203775869852961        0.8966182355E-01 after     40 steps, step:  0.10182E-01
 mylbfgs> Energy and RMS force=    -168.24365341320842049        0.6024242797E-01 after     41 steps, step:  0.69250E-02
 mylbfgs> Energy and RMS force=    -168.24464390544613934        0.4146491912E-01 after     42 steps, step:  0.43044E-02
 mylbfgs> Energy and RMS force=    -168.24584970640975712        0.3244269008E-01 after     43 steps, step:  0.11690E-01
 mylbfgs> Energy and RMS force=    -168.24621285557816464        0.4529937568E-01 after     44 steps, step:  0.50984E-02
 mylbfgs> Energy and RMS force=    -168.24661091537325319        0.2520185534E-01 after     45 steps, step:  0.25800E-02
 mylbfgs> Energy and RMS force=    -168.24702355127095643        0.2409550040E-01 after     46 steps, step:  0.42508E-02
 mylbfgs> Energy and RMS force=    -168.24728931307757307        0.2559630006E-01 after     47 steps, step:  0.33772E-02
 mylbfgs> Energy and RMS force=    -168.24749080786588706        0.5115397763E-01 after     48 steps, step:  0.87812E-02
 mylbfgs> Energy and RMS force=    -168.24785177810181835        0.1343202577E-01 after     49 steps, step:  0.22966E-02
 mylbfgs> Energy and RMS force=    -168.24791496687453218        0.9219561990E-02 after     50 steps, step:  0.13164E-02
 mylbfgs> Energy and RMS force=    -168.24799667411195969        0.9012815437E-02 after     51 steps, step:  0.15781E-02
 mylbfgs> Energy and RMS force=    -168.24802685807824787        0.1777592872E-01 after     52 steps, step:  0.27401E-02
 mylbfgs> Energy and RMS force=    -168.24807364689056044        0.5342124840E-02 after     53 steps, step:  0.58591E-03
 mylbfgs> Energy and RMS force=    -168.24808479299915120        0.3914446426E-02 after     54 steps, step:  0.50282E-03
 mylbfgs> Energy and RMS force=    -168.24809698184154172        0.4233607589E-02 after     55 steps, step:  0.66276E-03
 mylbfgs> Energy and RMS force=    -168.24811456772772544        0.4658168867E-02 after     56 steps, step:  0.10332E-02
 mylbfgs> Energy and RMS force=    -168.24811382209173871        0.1326213064E-01 after     57 steps, step:  0.21348E-02
 mylbfgs> Energy and RMS force=    -168.24813976764102108        0.3544785510E-02 after     58 steps, step:  0.42589E-03
 mylbfgs> Energy and RMS force=    -168.24814567286733791        0.2812914704E-02 after     59 steps, step:  0.27213E-03
 mylbfgs> Energy and RMS force=    -168.24815535080014683        0.3332050512E-02 after     60 steps, step:  0.79446E-03
 mylbfgs> Energy and RMS force=    -168.24816589787855037        0.4303276198E-02 after     61 steps, step:  0.12023E-02
 mylbfgs> Energy and RMS force=    -168.24817290841608042        0.4526226390E-02 after     62 steps, step:  0.18063E-02
 mylbfgs> Energy and RMS force=    -168.24817903189901358        0.2122733692E-02 after     63 steps, step:  0.24868E-03
 mylbfgs> Energy and RMS force=    -168.24818279876100746        0.2289594804E-02 after     64 steps, step:  0.32418E-03
 mylbfgs> Energy and RMS force=    -168.24818781574202831        0.3163750062E-02 after     65 steps, step:  0.64201E-03
 mylbfgs> Energy and RMS force=    -168.24819303226047396        0.4751940494E-02 after     66 steps, step:  0.15155E-02
 mylbfgs> Energy and RMS force=    -168.24819863311435597        0.2160691991E-02 after     67 steps, step:  0.48388E-03
 mylbfgs> Energy and RMS force=    -168.24820189592756492        0.2016551238E-02 after     68 steps, step:  0.46143E-03
 mylbfgs> Energy and RMS force=    -168.24820501440350995        0.2065089633E-02 after     69 steps, step:  0.59028E-03
 mylbfgs> Energy and RMS force=    -168.24820497696265420        0.4851253576E-02 after     70 steps, step:  0.91932E-03
 mylbfgs> Energy and RMS force=    -168.24820828294539865        0.8357296036E-03 after     71 steps, step:  0.17609E-03
 mylbfgs> Energy and RMS force=    -168.24820853028595025        0.5701865180E-03 after     72 steps, step:  0.69726E-04
 mylbfgs> Energy and RMS force=    -168.24820881236414039        0.5286777723E-03 after     73 steps, step:  0.89344E-04
 mylbfgs> Energy and RMS force=    -168.24820904927128140        0.5903341870E-03 after     74 steps, step:  0.11493E-03
 mylbfgs> Energy and RMS force=    -168.24820917389106967        0.6110568145E-03 after     75 steps, step:  0.14790E-03
 mylbfgs> Energy and RMS force=    -168.24820928001756215        0.3023053945E-03 after     76 steps, step:  0.36556E-04
 mylbfgs> Energy and RMS force=    -168.24820935444478209        0.3269331023E-03 after     77 steps, step:  0.42664E-04
 mylbfgs> Energy and RMS force=    -168.24820946641659702        0.4050250787E-03 after     78 steps, step:  0.85000E-04
 mylbfgs> Energy and RMS force=    -168.24820957414578970        0.7773563465E-03 after     79 steps, step:  0.18900E-03
 mylbfgs> Energy and RMS force=    -168.24820970790125330        0.3043506635E-03 after     80 steps, step:  0.10689E-03
 mylbfgs> Energy and RMS force=    -168.24820975187506633        0.1783169790E-03 after     81 steps, step:  0.28160E-04
 mylbfgs> Energy and RMS force=    -168.24820978018422579        0.2008754238E-03 after     82 steps, step:  0.41293E-04
 mylbfgs> Energy and RMS force=    -168.24820979464652737        0.1971693047E-03 after     83 steps, step:  0.37058E-04
 mylbfgs> Energy and RMS force=    -168.24820980422592243        0.9739457469E-04 after     84 steps, step:  0.11307E-04
 mylbfgs> Energy and RMS force=    -168.24820980946549298        0.5295323774E-04 after     85 steps, step:  0.14338E-04
 mylbfgs> Energy and RMS force=    -168.24820981105276019        0.4600704998E-04 after     86 steps, step:  0.57655E-05
 mylbfgs> Energy and RMS force=    -168.24820981217169447        0.8217153856E-04 after     87 steps, step:  0.15097E-04
 mylbfgs> Energy and RMS force=    -168.24820981353860816        0.2605255336E-04 after     88 steps, step:  0.35395E-05
 mylbfgs> Energy and RMS force=    -168.24820981376882401        0.1921268385E-04 after     89 steps, step:  0.16656E-05
 mylbfgs> Energy and RMS force=    -168.24820981429363087        0.1634293532E-04 after     90 steps, step:  0.46306E-05
 mylbfgs> Energy and RMS force=    -168.24820981473189363        0.3614102106E-04 after     91 steps, step:  0.80044E-05
 mylbfgs> Energy and RMS force=    -168.24820981515088647        0.2100379386E-04 after     92 steps, step:  0.51152E-05
 mylbfgs> Energy and RMS force=    -168.24820981550882948        0.1476447354E-04 after     93 steps, step:  0.62004E-05
 mylbfgs> Energy and RMS force=    -168.24820981570556455        0.1576185398E-04 after     94 steps, step:  0.46203E-05
 mylbfgs> Energy and RMS force=    -168.24820981583962975        0.1422707480E-04 after     95 steps, step:  0.42499E-05
 mylbfgs> Energy and RMS force=    -168.24820981591142299        0.6728833642E-05 after     96 steps, step:  0.10899E-05
 mylbfgs> Energy and RMS force=    -168.24820981595112812        0.5493852811E-05 after     97 steps, step:  0.10910E-05
 mylbfgs> Energy and RMS force=    -168.24820981597679292        0.4746741380E-05 after     98 steps, step:  0.11628E-05
 mylbfgs> Energy and RMS force=    -168.24820981597741820        0.9302082544E-05 after     99 steps, step:  0.17503E-05
 mylbfgs> Energy and RMS force=    -168.24820981599464176        0.1571575684E-05 after    100 steps, step:  0.47827E-06
 mylbfgs> Energy and RMS force=    -168.24820981599546599        0.1080668440E-05 after    101 steps, step:  0.10238E-06
 mylbfgs> Energy and RMS force=    -168.24820981599683023        0.8283985900E-06 after    102 steps, step:  0.20950E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0065034150
 mylbfgs> Final energy is   -168.24820981599683    
 Minus side of path:                     103 steps. Energy=    -168.2482098       time=       0.02
 path> number of entries in EofS file=   282
 Frames will be dumped to path.xyz with probability     0.5650/    0.9804 steps on the plus/minus sides
 Transition state will be frame number     85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  4.9519         -167.9258725 0.32234         -168.2482098   3.668   1.769   2.345  16.207
 minpermdist> initial energy for structure A=                  -168.248209815996830 RMS=        0.000000828398590
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> Best distance=    0.4729447715E-06
 minpermdist> final   energy for structure A=                  -168.248209815996830 RMS=        0.000000828398588
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
isnewmin> minimum distance=    0.4729447715E-06
isnewmin> MINPOS=     1
        *NEW* (Placed in 3)                                     Known (#1)
 minpermdist> initial energy for structure A=                  -172.877736411173089 RMS=        0.000000884875400
 minpermdist> initial energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.768640638    
 minpermdist> final   energy for structure A=                  -172.877736411173089 RMS=        0.000000884875398
 minpermdist> final   energy for structure B=                  -168.248209815997257 RMS=        0.000000688772029
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.768640638     for      1 and      3
 minpermdist> initial energy for structure A=                  -172.877736411173089 RMS=        0.000000884875398
 minpermdist> initial energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.503817153    
 minpermdist> final   energy for structure A=                  -172.877736411173117 RMS=        0.000000884875408
 minpermdist> final   energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.503817153     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        -165.756789420844        -165.757350180985       -0.908221203303583E-03
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757350180986        -165.757828155131       -0.138619534948248E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757828155132        -165.758173550982       -0.173159120046762E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758173550983        -165.758406061997       -0.196410221548149E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758406061998        -165.758557023761       -0.211506397877770E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758557023761        -165.758653094138       -0.221113435657116E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758653094138        -165.758713526565       -0.227156678329266E-02
 path> golden section + pushoff, energy, delta, step:     -165.758713526565       -0.227156678329266E-02    0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75873236456857285        0.2201914321E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -165.76006541978324549        0.4306793666E-01 after      1 steps, step:  0.55272E-02
Search direction has positive projection onto gradient     0.5251702411     reversing step
 mylbfgs> Energy and RMS force=    -165.76502118264238561        0.1822111846     after      2 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1277290794     reversing step
 mylbfgs> Energy and RMS force=    -165.77024102954609930        0.3263463058     after      3 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7603512098E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.77595229638637875        0.4698278609     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5940780874E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.78250870295738650        0.6109931394     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5417191528E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.79036435013088635        0.7484450045     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5439565236E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.80002679835970980        0.8809560277     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5761586526E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.81197991504134848         1.007578162     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6226039970E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.82656891795679144         1.127843215     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6684949653E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.84383572079372016         1.242068368     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6976471865E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.86334003252380853         1.351619768     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6972629366E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.88416138097670682         1.458554622     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6681771616E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.90529892198276229         1.564270474     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6237567432E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.92611458213860942         1.668572317     after     14 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.2944290881E-01 reversing step
 energy increase:    -165.926114582139     to     -165.920189145417     decreasing step to  0.20000000E-02
 mylbfgs> Energy and RMS force=    -165.92699908222098770         1.652889814     after     15 steps, step:  0.20000E-02
 mylbfgs> Energy and RMS force=    -165.95855482232337863         1.728384777     after     16 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8718558682E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.99140775433602357         1.792465554     after     17 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8518014429E-01 reversing step
 mylbfgs> Energy and RMS force=    -166.02391828876190516         1.848800694     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.05669900707002284         1.892894878     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.09016223647140009         1.934981948     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.12656125195076129         1.966939291     after     21 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.16555389377012375         1.989396027     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.20795907643193345         2.000387740     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.25487047064822832         1.997367038     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.30736923057969534         1.979937784     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.36587101970525282         1.948460828     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.43081842215875099         1.907946312     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.50194037266822988         1.859775904     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.57974029440123331         1.810910506     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.66341632394434669         1.764538722     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.75297724502652841         1.724914102     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.84758838345172194         1.695109474     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.94685736224943184         1.677205792     after     33 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.05028846893972627         1.672720615     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.15749798193712650         1.682479986     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.26820918727116805         1.706587146     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.38229021085527393         1.744352578     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.49977664023685975         1.794290618     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.62089027923371987         1.854187600     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.74604575438053189         1.921232796     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.87583039084279335         1.992213388     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.01093622181423370         2.063800166     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.15201345545006006         2.132957160     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.29941789076769965         2.197445315     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.45289121196375959         2.256241906     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.61136219731079677         2.309599776     after     46 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.77311340770958736         2.358627106     after     47 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.93628439367125793         2.404586489     after     48 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.09935089212544312         2.448307534     after     49 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.26132910897982242         2.489949248     after     50 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.42172890993268197         2.529071545     after     51 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.58040205312840953         2.564827741     after     52 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.73737876337278863         2.596169631     after     53 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.89274937198038629         2.621995121     after     54 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.04655413419229149         2.641318390     after     55 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.19877223855152693         2.653311303     after     56 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.34916196816521960         2.657628681     after     57 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.49769357688390414         2.653818635     after     58 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.64324651780628983         2.643269339     after     59 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.78826646639549836         2.622981775     after     60 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.92241819761684951         2.604254452     after     61 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.06592465868047270         2.567037052     after     62 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.19312715444877426         2.535363470     after     63 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.32218831858548924         2.503124687     after     64 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.44270795185823886         2.462684141     after     65 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.56424434671640711         2.416502017     after     66 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.68081024939908730         2.369888976     after     67 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.79480319708707725         2.312698716     after     68 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.90526462182478440         2.264662219     after     69 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.01202611527526187         2.197758098     after     70 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.11608871085087458         2.142942670     after     71 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.21702558708594211         2.074850789     after     72 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.31572303711058680         2.014388932     after     73 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.41166477257110046         1.941448358     after     74 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.50477527534488331         1.873215712     after     75 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.59511547229675443         1.796521178     after     76 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.68295411035171583         1.706112323     after     77 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.76855763720155323         1.609460632     after     78 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.85190851337711138         1.485685060     after     79 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.93141961069821377         1.345488491     after     80 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.00563485621913173         1.163637367     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.07074997734500243        0.9563123850     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.12353284355160099        0.7074716315     after     83 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.16088675003453545        0.4872126059     after     84 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.18318866467228645        0.3851747882     after     85 steps, step:  0.14029E-01
 mylbfgs> Energy and RMS force=    -173.20626489648682877        0.3214924651     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -173.22206106530740044        0.2754423913     after     87 steps, step:  0.18440E-01
 mylbfgs> Energy and RMS force=    -173.23342261384092922        0.1885428589     after     88 steps, step:  0.11456E-01
 mylbfgs> Energy and RMS force=    -173.24031274344181952        0.1591630418     after     89 steps, step:  0.78556E-02
 mylbfgs> Energy and RMS force=    -173.24696983051316579        0.1326604647     after     90 steps, step:  0.14641E-01
 mylbfgs> Energy and RMS force=    -173.24886462181964930        0.1096301595     after     91 steps, step:  0.82015E-02
 mylbfgs> Energy and RMS force=    -173.25051895434367566        0.5015664675E-01 after     92 steps, step:  0.27207E-02
 mylbfgs> Energy and RMS force=    -173.25129913897950473        0.3473243308E-01 after     93 steps, step:  0.27427E-02
 mylbfgs> Energy and RMS force=    -173.25181121584429889        0.3034001183E-01 after     94 steps, step:  0.29850E-02
 mylbfgs> Energy and RMS force=    -173.25199449326203194        0.4897439031E-01 after     95 steps, step:  0.43138E-02
 mylbfgs> Energy and RMS force=    -173.25228074574084758        0.1214531837E-01 after     96 steps, step:  0.12108E-02
 mylbfgs> Energy and RMS force=    -173.25231303003533867        0.9003263227E-02 after     97 steps, step:  0.48444E-03
 mylbfgs> Energy and RMS force=    -173.25235019619051968        0.6588220793E-02 after     98 steps, step:  0.79262E-03
 mylbfgs> Energy and RMS force=    -173.25236796804529149        0.7636218562E-02 after     99 steps, step:  0.90057E-03
 mylbfgs> Energy and RMS force=    -173.25237430181226728        0.3568150169E-02 after    100 steps, step:  0.34450E-03
 mylbfgs> Energy and RMS force=    -173.25237613819240323        0.2218533950E-02 after    101 steps, step:  0.10947E-03
 mylbfgs> Energy and RMS force=    -173.25237726448386866        0.1500867505E-02 after    102 steps, step:  0.10026E-03
 mylbfgs> Energy and RMS force=    -173.25237811987690861        0.8027543548E-03 after    103 steps, step:  0.13340E-03
 mylbfgs> Energy and RMS force=    -173.25237833915207375        0.4947629194E-03 after    104 steps, step:  0.74470E-04
 mylbfgs> Energy and RMS force=    -173.25237838269887902        0.3385286501E-03 after    105 steps, step:  0.31211E-04
 mylbfgs> Energy and RMS force=    -173.25237839471270718        0.2011419012E-03 after    106 steps, step:  0.82865E-05
 mylbfgs> Energy and RMS force=    -173.25237840078878548        0.1451223935E-03 after    107 steps, step:  0.69473E-05
 mylbfgs> Energy and RMS force=    -173.25237840592166094        0.1202940452E-03 after    108 steps, step:  0.86921E-05
 mylbfgs> Energy and RMS force=    -173.25237841146926598        0.8850366941E-04 after    109 steps, step:  0.12873E-04
 mylbfgs> Energy and RMS force=    -173.25237841260667437        0.1283242576E-03 after    110 steps, step:  0.15403E-04
 mylbfgs> Energy and RMS force=    -173.25237841510795533        0.2901249532E-04 after    111 steps, step:  0.36155E-05
 mylbfgs> Energy and RMS force=    -173.25237841536201699        0.2182831360E-04 after    112 steps, step:  0.17286E-05
 mylbfgs> Energy and RMS force=    -173.25237841555792784        0.1376165308E-04 after    113 steps, step:  0.21121E-05
 mylbfgs> Energy and RMS force=    -173.25237841559180652        0.1536588051E-04 after    114 steps, step:  0.12567E-05
 mylbfgs> Energy and RMS force=    -173.25237841562608310        0.5336839140E-05 after    115 steps, step:  0.37952E-06
 mylbfgs> Energy and RMS force=    -173.25237841563549068        0.3772333454E-05 after    116 steps, step:  0.29945E-06
 mylbfgs> Energy and RMS force=    -173.25237841564418773        0.3028825020E-05 after    117 steps, step:  0.43618E-06
 mylbfgs> Energy and RMS force=    -173.25237841564899099        0.1411180405E-05 after    118 steps, step:  0.40390E-06
 mylbfgs> Energy and RMS force=    -173.25237841564916152        0.2083259636E-05 after    119 steps, step:  0.18723E-06
 mylbfgs> Energy and RMS force=    -173.25237841564978680        0.5172837736E-06 after    120 steps, step:  0.58747E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0033756870
 mylbfgs> Final energy is   -173.25237841564979    
 Plus  side of path:                     121 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        -165.756790929598        -165.757356570792       -0.914611010415456E-03
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757356570793        -165.757840220336       -0.139826055453796E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.757840220337        -165.758190410367       -0.174845058543838E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758190410368        -165.758426439658       -0.198447987577310E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758426439658        -165.758579803004       -0.213784322244237E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758579803004        -165.758677447966       -0.223548818379982E-02
 golden> energy at ts, C and D and diff=    -165.756441959782        -165.758677447966        -165.758738888877       -0.229692909525170E-02
 path> golden section - pushoff, energy, delta, step:     -165.758738888877       -0.229692909525170E-02   -0.196555814628863E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.75875804405211511        0.2238599373E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -165.76016694104896487        0.4453285105E-01 after      1 steps, step:  0.57129E-02
Search direction has positive projection onto gradient     0.5195439398     reversing step
 mylbfgs> Energy and RMS force=    -165.76524025374311577        0.1883828142     after      2 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1261407389     reversing step
 mylbfgs> Energy and RMS force=    -165.77057696603034742        0.3397182097     after      3 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7458168927E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.77643762420740359        0.4923869563     after      4 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5845908763E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.78326441548045977        0.6442249566     after      5 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5427157755E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.79167426577836864        0.7932003648     after      6 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.5628627229E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.80243568777859764        0.9372747894     after      7 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.6233591203E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.81642251949867273         1.074453727     after      8 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.7127738525E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.83453740409342458         1.202909192     after      9 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.8209384824E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.85755092761542073         1.321354110     after     10 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9300752440E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.88569737498269774         1.430147423     after     11 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1003668773     reversing step
 mylbfgs> Energy and RMS force=    -165.91787352459596150         1.533380998     after     12 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1007365748     reversing step
 mylbfgs> Energy and RMS force=    -165.95167002881123608         1.637605489     after     13 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9625509930E-01 reversing step
 mylbfgs> Energy and RMS force=    -165.98550426831516802         1.744814787     after     14 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.9019824379E-01 reversing step
 mylbfgs> Energy and RMS force=    -166.01892781865311122         1.853598155     after     15 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.05053151827436864         1.964811419     after     16 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.07956641588083357         2.076622801     after     17 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.10686544599010972         2.183116741     after     18 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.13508539824391619         2.275224276     after     19 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.16810629291296664         2.343418224     after     20 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.20968139949448528         2.381170172     after     21 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.26227359437595510         2.386555783     after     22 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.32695227378476943         2.360593226     after     23 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.40410915898465305         2.304209183     after     24 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.49412344254733398         2.216524744     after     25 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.59742738614338009         2.094707237     after     26 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.71389983197596507         1.934807835     after     27 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.84128294747299037         1.734264642     after     28 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -166.97217979248853226         1.498802761     after     29 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.09085816349792708         1.257454319     after     30 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.17632010854458713         1.077506310     after     31 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.21696956030072556         1.030162205     after     32 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.22812110240698757         1.038239139     after     33 steps, step:  0.11069E-01
 mylbfgs> Energy and RMS force=    -167.25547241526868447         1.027546069     after     34 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.29500590625329437        0.9959740274     after     35 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.34591020497430236        0.9567673405     after     36 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.40420484948847957        0.8781955443     after     37 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.46261004601981881        0.8011833757     after     38 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.51946790232670992        0.7192521191     after     39 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.57593058022422383        0.6044561464     after     40 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.62587556300397296        0.4908059172     after     41 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.66849772450819955        0.3641670809     after     42 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.70056946828802324        0.2522436207     after     43 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.72161858302231963        0.1411542902     after     44 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.73211179651113412        0.1260920850     after     45 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.73715093573184731        0.1300010618     after     46 steps, step:  0.11659E-01
 mylbfgs> Energy and RMS force=    -167.74288561374117990        0.1097547382     after     47 steps, step:  0.12126E-01
 mylbfgs> Energy and RMS force=    -167.74881157186368341        0.1368366655     after     48 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.75346561765400111        0.8633140210E-01 after     49 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.75541007864441667        0.6081663564E-01 after     50 steps, step:  0.48068E-02
 mylbfgs> Energy and RMS force=    -167.75750899637407088        0.6365061247E-01 after     51 steps, step:  0.93629E-02
 mylbfgs> Energy and RMS force=    -167.75895819475167059        0.3973641669E-01 after     52 steps, step:  0.92044E-02
 mylbfgs> Energy and RMS force=    -167.75994184907807494        0.3506063313E-01 after     53 steps, step:  0.86228E-02
 mylbfgs> Energy and RMS force=    -167.76031637164476251        0.6040437963E-01 after     54 steps, step:  0.96199E-02
 mylbfgs> Energy and RMS force=    -167.76072084452621880        0.2593999010E-01 after     55 steps, step:  0.16098E-02
 mylbfgs> Energy and RMS force=    -167.76082681955580256        0.1541472848E-01 after     56 steps, step:  0.15171E-02
 mylbfgs> Energy and RMS force=    -167.76093916038351495        0.1187253908E-01 after     57 steps, step:  0.16434E-02
 mylbfgs> Energy and RMS force=    -167.76102260436292113        0.1278178068E-01 after     58 steps, step:  0.15573E-02
 mylbfgs> Energy and RMS force=    -167.76114368753943040        0.1328615187E-01 after     59 steps, step:  0.27786E-02
 mylbfgs> Energy and RMS force=    -167.76110621861778327        0.3156522419E-01 after     60 steps, step:  0.47578E-02
 mylbfgs> Energy and RMS force=    -167.76125618102636849        0.7379897547E-02 after     61 steps, step:  0.14717E-02
 mylbfgs> Energy and RMS force=    -167.76127912116754715        0.6477036678E-02 after     62 steps, step:  0.47798E-03
 mylbfgs> Energy and RMS force=    -167.76132968785628918        0.9197945866E-02 after     63 steps, step:  0.17090E-02
 mylbfgs> Energy and RMS force=    -167.76135378184997649        0.1883432829E-01 after     64 steps, step:  0.26148E-02
 mylbfgs> Energy and RMS force=    -167.76140208300782319        0.9220046103E-02 after     65 steps, step:  0.93180E-03
 mylbfgs> Energy and RMS force=    -167.76143410249554222        0.7051306581E-02 after     66 steps, step:  0.14054E-02
 mylbfgs> Energy and RMS force=    -167.76145714318562341        0.7513659552E-02 after     67 steps, step:  0.14387E-02
 mylbfgs> Energy and RMS force=    -167.76148830017555724        0.7432749556E-02 after     68 steps, step:  0.18815E-02
 mylbfgs> Energy and RMS force=    -167.76147368753120759        0.2180158149E-01 after     69 steps, step:  0.35162E-02
 mylbfgs> Energy and RMS force=    -167.76152803159669702        0.6336189118E-02 after     70 steps, step:  0.73730E-03
 mylbfgs> Energy and RMS force=    -167.76153933470746438        0.5283726295E-02 after     71 steps, step:  0.36027E-03
 mylbfgs> Energy and RMS force=    -167.76156943857364467        0.6648625458E-02 after     72 steps, step:  0.16887E-02
 mylbfgs> Energy and RMS force=    -167.76160700714044083        0.8140793386E-02 after     73 steps, step:  0.27291E-02
 mylbfgs> Energy and RMS force=    -167.76171421524944094        0.1415631813E-01 after     74 steps, step:  0.78325E-02
 mylbfgs> Energy and RMS force=    -167.76204272099914760        0.3106856002E-01 after     75 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.76229816005735529        0.5089352591E-01 after     76 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.4174061195E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.76242129675176784        0.4153248251E-01 after     77 steps, step:  0.14679E-01
 mylbfgs> Energy and RMS force=    -167.76349493547914449        0.5814827644E-01 after     78 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1200681397     reversing step
 mylbfgs> Energy and RMS force=    -167.76518059746200606        0.8445473858E-01 after     79 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1130634357     reversing step
 mylbfgs> Energy and RMS force=    -167.76728341233973651        0.1213471911     after     80 steps, step:  0.20000E-01
Search direction has positive projection onto gradient     0.1358359455     reversing step
 mylbfgs> Energy and RMS force=    -167.77061520557577978        0.1859110066     after     81 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.77198385008503578        0.2374208182     after     82 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.77429582243956929        0.3967849589     after     83 steps, step:  0.20000E-01
 energy increase:    -167.774295822440     to     -167.773967393442     decreasing step to  0.12081769E-02
 mylbfgs> Energy and RMS force=    -167.77432867345231671        0.3950045494     after     84 steps, step:  0.12082E-02
 mylbfgs> Energy and RMS force=    -167.77750431618252946        0.4058166249     after     85 steps, step:  0.83108E-02
 mylbfgs> Energy and RMS force=    -167.78584712925143663        0.4487009350     after     86 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.79573509913686280        0.4952501986     after     87 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.80822126646853576        0.5403695271     after     88 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.82221718669524080        0.5865626181     after     89 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.83845541090474285        0.6308478893     after     90 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.85481162550630074        0.6784586289     after     91 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.87477626207984827        0.7161161405     after     92 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.89012288940327267        0.7679283013     after     93 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.91118286897335565        0.8068247479     after     94 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.93206917264893718        0.8518408832     after     95 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.95556873601952930        0.8940138354     after     96 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -167.97925386138064141        0.9309432196     after     97 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.00477736011546881        0.9728481273     after     98 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.03257725245731535         1.009569775     after     99 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.06266684538894651         1.045816499     after    100 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.09503783117656894         1.078887227     after    101 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.12948205571495919         1.111061204     after    102 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.16596225668007492         1.140570891     after    103 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.20428987325411185         1.169859913     after    104 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.24427167202694022         1.196407375     after    105 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.28580966331296054         1.223947126     after    106 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.32856223468064627         1.248287133     after    107 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.37249560304030638         1.274457289     after    108 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.41785106762444002         1.298330641     after    109 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.46370648934026804         1.322695167     after    110 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.51169370654000090         1.346605773     after    111 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.55895205310929441         1.369538724     after    112 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.60919606975892293         1.393237109     after    113 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.65820884782112898         1.415427118     after    114 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.71004267974015534         1.438231176     after    115 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.76158899816684311         1.459931601     after    116 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.81553825108511546         1.481500936     after    117 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.87013661372716911         1.502321903     after    118 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.92733815231670746         1.522297329     after    119 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -168.98596071530798213         1.541686709     after    120 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.04761069620931835         1.559242776     after    121 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.11187127258696705         1.576380835     after    122 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.18106419039210664         1.591683240     after    123 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.24895601309876270         1.605083271     after    124 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.32685934612834444         1.613807684     after    125 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.40490000743878340         1.627457318     after    126 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.49046806273130983         1.627810184     after    127 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.57653535747363094         1.635842137     after    128 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.66299552848647636         1.644330808     after    129 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.75158620197200321         1.642436424     after    130 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.84287766492326455         1.649201015     after    131 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -169.93565156516993397         1.645802261     after    132 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.02680978883651619         1.647609841     after    133 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.11998354700378400         1.645995476     after    134 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.21085598690231677         1.643419315     after    135 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.30397474512176359         1.644362283     after    136 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.39443508837126728         1.639817073     after    137 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.48713646079363571         1.641771867     after    138 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.57843596843295586         1.637301439     after    139 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.67033563626594628         1.639348674     after    140 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.76171599140164403         1.633629909     after    141 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.85244058590583904         1.635433518     after    142 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -170.94342258100516574         1.630828069     after    143 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.03456027022932062         1.626850903     after    144 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.12544211791700377         1.622750869     after    145 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.21636282404514873         1.612028677     after    146 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.30790083683899638         1.603230604     after    147 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.39773233051786860         1.587342372     after    148 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.48999833580984387         1.569116156     after    149 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.58044430397561086         1.548196994     after    150 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.67169321107070346         1.517633831     after    151 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.76451374983432174         1.485401901     after    152 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.85837492295695483         1.442473933     after    153 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -171.95342970801252136         1.392642249     after    154 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.05016397220947511         1.334968743     after    155 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.14662303774051111         1.265653982     after    156 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.24342608681746469         1.190972523     after    157 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.33737556908502597         1.108010687     after    158 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.42785588557038068         1.019490885     after    159 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.51335597995810645        0.9216973008     after    160 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.59229528001489484        0.8220429646     after    161 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.66370471697527478        0.7098712391     after    162 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.72454365422979095        0.5979271855     after    163 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.77445230517480468        0.4903996194     after    164 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.81201096448376120        0.3689781772     after    165 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.83570562909292789        0.2969134004     after    166 steps, step:  0.20000E-01
 mylbfgs> Energy and RMS force=    -172.84439146956609079        0.2871963718     after    167 steps, step:  0.17116E-01
 mylbfgs> Energy and RMS force=    -172.85478920037022021        0.2402304775     after    168 steps, step:  0.12291E-01
 mylbfgs> Energy and RMS force=    -172.86271618119477012        0.1889327963     after    169 steps, step:  0.11857E-01
 mylbfgs> Energy and RMS force=    -172.86853408551891675        0.1412971972     after    170 steps, step:  0.15704E-01
 mylbfgs> Energy and RMS force=    -172.87066965250389217        0.1138348797     after    171 steps, step:  0.66538E-02
 mylbfgs> Energy and RMS force=    -172.87300216201975900        0.9021593409E-01 after    172 steps, step:  0.42506E-02
 mylbfgs> Energy and RMS force=    -172.87588612035403912        0.6176558089E-01 after    173 steps, step:  0.95428E-02
 mylbfgs> Energy and RMS force=    -172.87671428074824576        0.3860724052E-01 after    174 steps, step:  0.37708E-02
 mylbfgs> Energy and RMS force=    -172.87713680222725543        0.2500231636E-01 after    175 steps, step:  0.21323E-02
 mylbfgs> Energy and RMS force=    -172.87745863148688841        0.1579296300E-01 after    176 steps, step:  0.30070E-02
 mylbfgs> Energy and RMS force=    -172.87759754439323956        0.1226376333E-01 after    177 steps, step:  0.18736E-02
 mylbfgs> Energy and RMS force=    -172.87767481557239080        0.8972760697E-02 after    178 steps, step:  0.16690E-02
 mylbfgs> Energy and RMS force=    -172.87770225282832826        0.6436840950E-02 after    179 steps, step:  0.87709E-03
 mylbfgs> Energy and RMS force=    -172.87771587798346218        0.4322515126E-02 after    180 steps, step:  0.40139E-03
 mylbfgs> Energy and RMS force=    -172.87772739525365751        0.2910613304E-02 after    181 steps, step:  0.63092E-03
 mylbfgs> Energy and RMS force=    -172.87773196140688015        0.2579239571E-02 after    182 steps, step:  0.43647E-03
 mylbfgs> Energy and RMS force=    -172.87773484882441721        0.1456468203E-02 after    183 steps, step:  0.33330E-03
 mylbfgs> Energy and RMS force=    -172.87773584387781511        0.9204888088E-03 after    184 steps, step:  0.17171E-03
 mylbfgs> Energy and RMS force=    -172.87773616741452543        0.5318791397E-03 after    185 steps, step:  0.85064E-04
 mylbfgs> Energy and RMS force=    -172.87773631374273009        0.3116809324E-03 after    186 steps, step:  0.55010E-04
 mylbfgs> Energy and RMS force=    -172.87773637584086828        0.2454992526E-03 after    187 steps, step:  0.50035E-04
 mylbfgs> Energy and RMS force=    -172.87773639350501753        0.1882797133E-03 after    188 steps, step:  0.25835E-04
 mylbfgs> Energy and RMS force=    -172.87773640167489475        0.9646068764E-04 after    189 steps, step:  0.81447E-05
 mylbfgs> Energy and RMS force=    -172.87773640616981652        0.6794077936E-04 after    190 steps, step:  0.96040E-05
 mylbfgs> Energy and RMS force=    -172.87773640860635282        0.5505365987E-04 after    191 steps, step:  0.85654E-05
 mylbfgs> Energy and RMS force=    -172.87773641016681836        0.5608606202E-04 after    192 steps, step:  0.11653E-04
 mylbfgs> Energy and RMS force=    -172.87773641082043241        0.2463549386E-04 after    193 steps, step:  0.37563E-05
 mylbfgs> Energy and RMS force=    -172.87773641097712130        0.1219348715E-04 after    194 steps, step:  0.14831E-05
 mylbfgs> Energy and RMS force=    -172.87773641106986133        0.7908089269E-05 after    195 steps, step:  0.12624E-05
 mylbfgs> Energy and RMS force=    -172.87773641113022904        0.6932227153E-05 after    196 steps, step:  0.15180E-05
 mylbfgs> Energy and RMS force=    -172.87773641114725365        0.9261926957E-05 after    197 steps, step:  0.13697E-05
 mylbfgs> Energy and RMS force=    -172.87773641116473300        0.3592873544E-05 after    198 steps, step:  0.37538E-06
 mylbfgs> Energy and RMS force=    -172.87773641116950785        0.2158422459E-05 after    199 steps, step:  0.23791E-06
 mylbfgs> Energy and RMS force=    -172.87773641117249213        0.1156589737E-05 after    200 steps, step:  0.31036E-06
 mylbfgs> Energy and RMS force=    -172.87773641117314583        0.7048013742E-06 after    201 steps, step:  0.15524E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0110342961
 mylbfgs> Final energy is   -172.87773641117315    
 Minus side of path:                     202 steps. Energy=    -172.8777364       time=       0.05
 path> number of entries in EofS file=   324
 Frames will be dumped to path.xyz with probability     0.8333/    0.4975 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   4.720   1.823  10.970   3.464
 minpermdist> initial energy for structure A=                  -173.252378415649787 RMS=        0.000000517283774
 minpermdist> initial energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
 minpermdist> Best distance=     0.000000000    
 minpermdist> final   energy for structure A=                  -173.252378415649787 RMS=        0.000000517283769
 minpermdist> final   energy for structure B=                  -173.252378415650043 RMS=        0.000000007462748
isnewmin> minimum distance=     0.000000000    
isnewmin> MINPOS=     2
 minpermdist> initial energy for structure A=                  -172.877736411173146 RMS=        0.000000704801374
 minpermdist> initial energy for structure B=                  -172.877736411173117 RMS=        0.000000884875408
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=    0.1338877257E-06
 minpermdist> final   energy for structure A=                  -172.877736411173117 RMS=        0.000000704801374
 minpermdist> final   energy for structure B=                  -172.877736411173117 RMS=        0.000000884875408
isnewmin> minimum distance=    0.1338877257E-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   2.345  16.207
   2     -172.8777364   7.1213        -165.7564420   7.4959        -173.2523784   1.823   1.823  10.970   3.464

 Number of TS in the path       =      2
 Number of cycles               =      1
 minpermdist> initial energy for structure A=                  -172.877736411173203 RMS=        0.000000714784840
 minpermdist> initial energy for structure B=                  -172.877736411173061 RMS=        0.000000875671281
 minpermdist> Best distance=    0.1338639164E-06
 minpermdist> final   energy for structure A=                  -172.877736411173203 RMS=        0.000000714784840
 minpermdist> final   energy for structure B=                  -172.877736411173061 RMS=        0.000000875671281
 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=                                 1.19
 OPTIM> # of energy calls=                         56 time=           0.00 %=  0.1
 OPTIM> # of energy+gradient calls=             19111 time=           0.79 %= 66.7
 OPTIM> # of energy+gradient+Hessian calls=         6 time=           0.00 %=  0.3
